Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556243/Gau-8126.inp" -scrdir="/scratch/webmo-13362/556243/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8127. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=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=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=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=2,25=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=1,18=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; -------------------- C10H12O4 D-A Endo TS -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 O 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 7 A7 8 D6 0 H 6 B9 7 A8 8 D7 0 H 5 B10 6 A9 7 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 C 18 B18 1 A17 2 D16 0 O 19 B19 18 A18 1 D17 0 C 20 B20 19 A19 18 D18 0 O 21 B21 20 A20 19 D19 0 C 21 B22 20 A21 19 D20 0 H 23 B23 21 A22 20 D21 0 O 19 B24 20 A23 21 D22 0 H 18 B25 19 A24 20 D23 0 Variables: B1 1.50242 B2 1.39177 B3 1.39925 B4 1.39733 B5 1.51419 B6 1.42354 B7 0.96963 B8 1.10255 B9 1.09374 B10 1.08854 B11 1.08907 B12 1.08884 B13 1.08659 B14 1.09329 B15 1.09431 B16 1.09954 B17 3.141 B18 1.47112 B19 1.40638 B20 1.39134 B21 1.20362 B22 1.4881 B23 1.08321 B24 1.20304 B25 1.08165 A1 122.47759 A2 123.24137 A3 122.31921 A4 122.4874 A5 112.35584 A6 107.99126 A7 110.94861 A8 106.08342 A9 113.73623 A10 118.44453 A11 117.82606 A12 118.11823 A13 111.66036 A14 111.6299 A15 110.05885 A16 45.22747 A17 80.88202 A18 107.35697 A19 109.16753 A20 121.68752 A21 107.91914 A22 119.38102 A23 121.29242 A24 120.36006 D1 -174.22847 D2 2.07341 D3 176.3159 D4 -175.55861 D5 180. D6 -56.78898 D7 59.77991 D8 32.49285 D9 9.77409 D10 -166.50311 D11 28.93403 D12 31.02829 D13 151.56673 D14 -89.40484 D15 114.25868 D16 -118.02274 D17 128.04765 D18 9.80661 D19 171.62527 D20 -9.26951 D21 156.73684 D22 -170.08313 D23 -162.76519 Add virtual bond connecting atoms C23 and C5 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 estimate D2E/DX2 ! ! R2 R(1,15) 1.0933 estimate D2E/DX2 ! ! R3 R(1,16) 1.0943 estimate D2E/DX2 ! ! R4 R(1,17) 1.0995 estimate D2E/DX2 ! ! R5 R(2,3) 1.3918 estimate D2E/DX2 ! ! R6 R(2,14) 1.0866 estimate D2E/DX2 ! ! R7 R(3,4) 1.3992 estimate D2E/DX2 ! ! R8 R(3,13) 1.0888 estimate D2E/DX2 ! ! R9 R(4,5) 1.3973 estimate D2E/DX2 ! ! R10 R(4,12) 1.0891 estimate D2E/DX2 ! ! R11 R(5,6) 1.5142 estimate D2E/DX2 ! ! R12 R(5,11) 1.0885 estimate D2E/DX2 ! ! R13 R(5,23) 2.156 estimate D2E/DX2 ! ! R14 R(6,7) 1.4235 estimate D2E/DX2 ! ! R15 R(6,9) 1.1025 estimate D2E/DX2 ! ! R16 R(6,10) 1.0937 estimate D2E/DX2 ! ! R17 R(7,8) 0.9696 estimate D2E/DX2 ! ! R18 R(18,19) 1.4711 estimate D2E/DX2 ! ! R19 R(18,23) 1.3993 estimate D2E/DX2 ! ! R20 R(18,26) 1.0817 estimate D2E/DX2 ! ! R21 R(19,20) 1.4064 estimate D2E/DX2 ! ! R22 R(19,25) 1.203 estimate D2E/DX2 ! ! R23 R(20,21) 1.3913 estimate D2E/DX2 ! ! R24 R(21,22) 1.2036 estimate D2E/DX2 ! ! R25 R(21,23) 1.4881 estimate D2E/DX2 ! ! R26 R(23,24) 1.0832 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.6604 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.6299 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.0589 estimate D2E/DX2 ! ! A4 A(15,1,16) 107.6336 estimate D2E/DX2 ! ! A5 A(15,1,17) 108.3977 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.2946 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.4776 estimate D2E/DX2 ! ! A8 A(1,2,14) 115.5306 estimate D2E/DX2 ! ! A9 A(3,2,14) 118.1182 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.2414 estimate D2E/DX2 ! ! A11 A(2,3,13) 117.9777 estimate D2E/DX2 ! ! A12 A(4,3,13) 117.8261 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.3192 estimate D2E/DX2 ! ! A14 A(3,4,12) 117.905 estimate D2E/DX2 ! ! A15 A(5,4,12) 118.4445 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.4874 estimate D2E/DX2 ! ! A17 A(4,5,11) 117.726 estimate D2E/DX2 ! ! A18 A(4,5,23) 101.7677 estimate D2E/DX2 ! ! A19 A(6,5,11) 113.7362 estimate D2E/DX2 ! ! A20 A(6,5,23) 104.7946 estimate D2E/DX2 ! ! A21 A(11,5,23) 87.0528 estimate D2E/DX2 ! ! A22 A(5,6,7) 112.3558 estimate D2E/DX2 ! ! A23 A(5,6,9) 109.6994 estimate D2E/DX2 ! ! A24 A(5,6,10) 109.9927 estimate D2E/DX2 ! ! A25 A(7,6,9) 110.9486 estimate D2E/DX2 ! ! A26 A(7,6,10) 106.0834 estimate D2E/DX2 ! ! A27 A(9,6,10) 107.5965 estimate D2E/DX2 ! ! A28 A(6,7,8) 107.9913 estimate D2E/DX2 ! ! A29 A(19,18,23) 108.0407 estimate D2E/DX2 ! ! A30 A(19,18,26) 120.3601 estimate D2E/DX2 ! ! A31 A(23,18,26) 126.4734 estimate D2E/DX2 ! ! A32 A(18,19,20) 107.357 estimate D2E/DX2 ! ! A33 A(18,19,25) 131.3505 estimate D2E/DX2 ! ! A34 A(20,19,25) 121.2924 estimate D2E/DX2 ! ! A35 A(19,20,21) 109.1675 estimate D2E/DX2 ! ! A36 A(20,21,22) 121.6875 estimate D2E/DX2 ! ! A37 A(20,21,23) 107.9191 estimate D2E/DX2 ! ! A38 A(22,21,23) 130.3859 estimate D2E/DX2 ! ! A39 A(5,23,18) 110.4923 estimate D2E/DX2 ! ! A40 A(5,23,21) 99.3854 estimate D2E/DX2 ! ! A41 A(5,23,24) 88.4268 estimate D2E/DX2 ! ! A42 A(18,23,21) 106.59 estimate D2E/DX2 ! ! A43 A(18,23,24) 126.5242 estimate D2E/DX2 ! ! A44 A(21,23,24) 119.381 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 31.0283 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -171.5818 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 151.5667 estimate D2E/DX2 ! ! D4 D(16,1,2,14) -51.0433 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -89.4048 estimate D2E/DX2 ! ! D6 D(17,1,2,14) 67.9851 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -174.2285 estimate D2E/DX2 ! ! D8 D(1,2,3,13) -5.6682 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 28.934 estimate D2E/DX2 ! ! D10 D(14,2,3,13) -162.5057 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 2.0734 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 168.6842 estimate D2E/DX2 ! ! D13 D(13,3,4,5) -166.5031 estimate D2E/DX2 ! ! D14 D(13,3,4,12) 0.1077 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 176.3159 estimate D2E/DX2 ! ! D16 D(3,4,5,11) -32.7832 estimate D2E/DX2 ! ! D17 D(3,4,5,23) 60.092 estimate D2E/DX2 ! ! D18 D(12,4,5,6) 9.7741 estimate D2E/DX2 ! ! D19 D(12,4,5,11) 160.6749 estimate D2E/DX2 ! ! D20 D(12,4,5,23) -106.4499 estimate D2E/DX2 ! ! D21 D(4,5,6,7) -175.5586 estimate D2E/DX2 ! ! D22 D(4,5,6,9) 60.5329 estimate D2E/DX2 ! ! D23 D(4,5,6,10) -57.6287 estimate D2E/DX2 ! ! D24 D(11,5,6,7) 32.4928 estimate D2E/DX2 ! ! D25 D(11,5,6,9) -91.4157 estimate D2E/DX2 ! ! D26 D(11,5,6,10) 150.4227 estimate D2E/DX2 ! ! D27 D(23,5,6,7) -60.8346 estimate D2E/DX2 ! ! D28 D(23,5,6,9) 175.2569 estimate D2E/DX2 ! ! D29 D(23,5,6,10) 57.0953 estimate D2E/DX2 ! ! D30 D(4,5,23,18) -56.0938 estimate D2E/DX2 ! ! D31 D(4,5,23,21) 55.6661 estimate D2E/DX2 ! ! D32 D(4,5,23,24) 175.1988 estimate D2E/DX2 ! ! D33 D(6,5,23,18) 175.4089 estimate D2E/DX2 ! ! D34 D(6,5,23,21) -72.8312 estimate D2E/DX2 ! ! D35 D(6,5,23,24) 46.7014 estimate D2E/DX2 ! ! D36 D(11,5,23,18) 61.6253 estimate D2E/DX2 ! ! D37 D(11,5,23,21) 173.3852 estimate D2E/DX2 ! ! D38 D(11,5,23,24) -67.0821 estimate D2E/DX2 ! ! D39 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D40 D(9,6,7,8) -56.789 estimate D2E/DX2 ! ! D41 D(10,6,7,8) 59.7799 estimate D2E/DX2 ! ! D42 D(23,18,19,20) -6.5125 estimate D2E/DX2 ! ! D43 D(23,18,19,25) 173.362 estimate D2E/DX2 ! ! D44 D(26,18,19,20) -162.7652 estimate D2E/DX2 ! ! D45 D(26,18,19,25) 17.1093 estimate D2E/DX2 ! ! D46 D(19,18,23,5) 107.9664 estimate D2E/DX2 ! ! D47 D(19,18,23,21) 0.929 estimate D2E/DX2 ! ! D48 D(19,18,23,24) -148.1282 estimate D2E/DX2 ! ! D49 D(26,18,23,5) -97.6356 estimate D2E/DX2 ! ! D50 D(26,18,23,21) 155.3271 estimate D2E/DX2 ! ! D51 D(26,18,23,24) 6.2698 estimate D2E/DX2 ! ! D52 D(18,19,20,21) 9.8066 estimate D2E/DX2 ! ! D53 D(25,19,20,21) -170.0831 estimate D2E/DX2 ! ! D54 D(19,20,21,22) 171.6253 estimate D2E/DX2 ! ! D55 D(19,20,21,23) -9.2695 estimate D2E/DX2 ! ! D56 D(20,21,23,5) -109.7586 estimate D2E/DX2 ! ! D57 D(20,21,23,18) 5.0435 estimate D2E/DX2 ! ! D58 D(20,21,23,24) 156.7368 estimate D2E/DX2 ! ! D59 D(22,21,23,5) 69.2418 estimate D2E/DX2 ! ! D60 D(22,21,23,18) -175.9561 estimate D2E/DX2 ! ! D61 D(22,21,23,24) -24.2628 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 141 maximum allowed number of steps= 156. 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.502421 3 6 0 1.174096 0.000000 2.249757 4 6 0 1.195934 -0.117686 3.643874 5 6 0 0.031679 -0.288078 4.397539 6 6 0 0.056837 -0.497213 5.897010 7 8 0 -1.239010 -0.747122 6.430667 8 1 0 -1.149810 -0.870840 7.388228 9 1 0 0.523236 0.373979 6.385993 10 1 0 0.660058 -1.376079 6.141933 11 1 0 -0.879253 0.185999 4.036477 12 1 0 2.156327 -0.296422 4.125313 13 1 0 2.118827 -0.094973 1.716816 14 1 0 -0.905130 0.376955 1.970732 15 1 0 0.870705 -0.523758 -0.403539 16 1 0 -0.894542 -0.484349 -0.403372 17 1 0 0.010729 1.032785 -0.377125 18 6 0 -0.916137 -2.032927 2.212186 19 6 0 0.123404 -2.847052 1.563533 20 8 0 0.992126 -3.299886 2.572575 21 6 0 0.439167 -3.009225 3.815785 22 8 0 0.921399 -3.428326 4.835834 23 6 0 -0.744037 -2.133620 3.597202 24 1 0 -1.523854 -2.096747 4.348112 25 8 0 0.298924 -3.140068 0.409996 26 1 0 -1.838641 -1.809649 1.693430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502421 0.000000 3 C 2.537698 1.391766 0.000000 4 C 3.836917 2.455591 1.399246 0.000000 5 C 4.407079 2.909588 2.449709 1.397331 0.000000 6 C 5.918207 4.422992 3.846809 2.553077 1.514194 7 O 6.591419 5.136238 4.884800 3.753845 2.441102 8 H 7.527704 6.059962 5.706380 4.482180 3.267988 9 H 6.418297 4.925739 4.203798 2.865915 2.152649 10 H 6.328713 4.884090 4.160151 2.847984 2.149771 11 H 4.135314 2.688702 2.728223 2.133720 1.088536 12 H 4.664313 3.408397 2.137838 1.089075 2.142033 13 H 2.728718 2.131763 1.088836 2.136774 3.402904 14 H 2.201168 1.086587 2.131462 2.731033 2.685009 15 H 1.093295 2.159892 2.721461 4.080714 4.879535 16 H 1.094307 2.160289 3.398964 4.569982 4.893379 17 H 1.099538 2.144634 3.052963 4.347037 4.954043 18 C 3.140998 2.340057 2.916038 3.190412 2.952732 19 C 3.250472 2.850380 3.111360 3.595494 3.819470 20 O 4.300198 3.608156 3.320628 3.363869 3.650197 21 C 4.879397 3.820989 3.471022 2.993868 2.812316 22 O 5.998974 4.869706 4.301752 3.529373 3.293154 23 C 4.248033 3.081239 3.169728 2.798152 2.155991 24 H 5.062071 3.849212 4.009785 3.436550 2.386086 25 O 3.180798 3.338079 3.743083 4.516346 4.909762 26 H 3.085958 2.586874 3.558218 3.984422 3.622910 6 7 8 9 10 6 C 0.000000 7 O 1.423539 0.000000 8 H 1.954310 0.969632 0.000000 9 H 1.102547 2.089108 2.313684 0.000000 10 H 1.093740 2.021241 2.254804 1.772284 0.000000 11 H 2.191946 2.594665 3.524818 2.742724 3.040150 12 H 2.754466 4.128692 4.680503 2.868291 2.733356 13 H 4.678421 5.824153 6.591728 4.956515 4.832277 14 H 4.135844 4.611512 5.564721 4.640556 4.787677 15 H 6.352952 7.155918 8.056958 6.857435 6.604092 16 H 6.371821 6.847758 7.805355 6.988726 6.786234 17 H 6.458157 7.146744 8.079068 6.814430 6.980141 18 C 4.108896 4.421892 5.310034 5.028485 4.284711 19 C 4.930029 5.473104 6.281206 5.813005 4.838750 20 O 4.447651 5.136092 5.803332 5.315947 4.068367 21 C 3.284489 3.843305 4.456443 4.249600 2.850775 22 O 3.234963 3.794696 4.164776 4.125415 2.446612 23 C 2.933997 3.193102 4.016359 3.958710 3.003499 24 H 2.730600 2.497930 3.299251 3.801055 2.916612 25 O 6.095129 6.658822 7.479568 6.936236 6.008092 26 H 4.794309 4.891823 5.812621 5.689186 5.120610 11 12 13 14 15 11 H 0.000000 12 H 3.074958 0.000000 13 H 3.801086 2.417198 0.000000 14 H 2.074713 3.803705 3.071075 0.000000 15 H 4.824920 4.713280 2.497513 3.098716 0.000000 16 H 4.490196 5.463708 3.705024 2.525535 1.765687 17 H 4.581375 5.161621 3.178129 2.604101 1.778506 18 C 2.872809 4.014417 3.634840 2.421973 3.508905 19 C 4.039822 4.147433 3.402814 3.408506 3.134570 20 O 4.218585 3.575913 3.503319 4.181024 4.071718 21 C 3.463580 3.225484 3.964819 4.083818 4.915941 22 O 4.116390 3.440743 4.719466 5.101489 5.990837 23 C 2.364715 3.473660 3.985966 2.995721 4.604887 24 H 2.392395 4.102992 4.919344 3.486253 5.548550 25 O 5.059860 5.033870 3.780532 4.031761 2.798902 26 H 3.223802 4.915656 4.313028 2.393654 3.659420 16 17 18 19 20 16 H 0.000000 17 H 1.766890 0.000000 18 C 3.039688 4.118520 0.000000 19 C 3.238410 4.339584 1.471120 0.000000 20 O 4.510325 5.332534 2.318736 1.406379 0.000000 21 C 5.094612 5.839683 2.315500 2.280054 1.391337 22 O 6.278052 6.921401 3.493882 3.417987 2.268004 23 C 4.329820 5.137224 1.399296 2.323198 2.329013 24 H 5.056923 5.871694 2.221616 3.321189 3.306091 25 O 3.023040 4.256209 2.439266 1.203043 2.276581 26 H 2.654115 3.973261 1.081653 2.223218 3.317672 21 22 23 24 25 21 C 0.000000 22 O 1.203617 0.000000 23 C 1.488098 2.446253 0.000000 24 H 2.229224 2.826701 1.083208 0.000000 25 O 3.411186 4.478684 3.501284 4.463160 0.000000 26 H 3.336432 4.484712 2.219788 2.688652 2.826022 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965510 -1.764948 -0.250353 2 6 0 -1.473265 -1.638181 -0.130333 3 6 0 -0.833489 -1.471560 1.094386 4 6 0 0.540255 -1.235199 1.216245 5 6 0 1.377389 -1.105187 0.105013 6 6 0 2.848471 -0.768878 0.229898 7 8 0 3.472480 -0.590115 -1.037035 8 1 0 4.406281 -0.378660 -0.883782 9 1 0 3.360226 -1.551158 0.814496 10 1 0 2.971686 0.177290 0.764549 11 1 0 1.134648 -1.686535 -0.782693 12 1 0 0.920885 -0.932464 2.190697 13 1 0 -1.452579 -1.338931 1.980219 14 1 0 -0.900204 -2.052643 -0.955253 15 1 0 -3.482489 -1.202353 0.531640 16 1 0 -3.325194 -1.397162 -1.216204 17 1 0 -3.261827 -2.820884 -0.171743 18 6 0 -0.844206 0.358620 -1.175770 19 6 0 -1.641642 1.203622 -0.273404 20 8 0 -0.749996 1.814837 0.626200 21 6 0 0.555354 1.582469 0.204434 22 8 0 1.494260 2.127041 0.724619 23 6 0 0.508684 0.590601 -0.903923 24 1 0 1.325414 0.548576 -1.614223 25 8 0 -2.825156 1.412599 -0.219220 26 1 0 -1.261793 0.011869 -2.111375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0318851 0.5776372 0.4458195 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 928.8389346921 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 9.89D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.098266186 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19963 -19.15987 -19.14661 -19.14212 -10.32373 Alpha occ. eigenvalues -- -10.32052 -10.25013 -10.23147 -10.23066 -10.22374 Alpha occ. eigenvalues -- -10.21990 -10.21300 -10.20882 -10.19502 -1.11994 Alpha occ. eigenvalues -- -1.05507 -1.03224 -1.01663 -0.85091 -0.80961 Alpha occ. eigenvalues -- -0.78984 -0.72987 -0.68396 -0.65688 -0.61942 Alpha occ. eigenvalues -- -0.61383 -0.56744 -0.55355 -0.52238 -0.49826 Alpha occ. eigenvalues -- -0.49057 -0.48319 -0.46896 -0.46008 -0.45292 Alpha occ. eigenvalues -- -0.43753 -0.42602 -0.42254 -0.41768 -0.40234 Alpha occ. eigenvalues -- -0.39204 -0.38610 -0.38124 -0.36804 -0.35823 Alpha occ. eigenvalues -- -0.34701 -0.31459 -0.29605 -0.28410 -0.27300 Alpha occ. eigenvalues -- -0.26313 -0.24056 Alpha virt. eigenvalues -- -0.06778 -0.04588 0.02196 0.05299 0.05865 Alpha virt. eigenvalues -- 0.07777 0.09706 0.11003 0.11053 0.13191 Alpha virt. eigenvalues -- 0.13516 0.15053 0.16452 0.16802 0.17233 Alpha virt. eigenvalues -- 0.17817 0.19054 0.21166 0.21393 0.23984 Alpha virt. eigenvalues -- 0.24841 0.25135 0.25422 0.27676 0.30841 Alpha virt. eigenvalues -- 0.33510 0.36280 0.38878 0.41489 0.42786 Alpha virt. eigenvalues -- 0.45188 0.46677 0.48585 0.50251 0.52690 Alpha virt. eigenvalues -- 0.53493 0.54428 0.55506 0.56669 0.57905 Alpha virt. eigenvalues -- 0.59483 0.59712 0.62588 0.63687 0.65655 Alpha virt. eigenvalues -- 0.67014 0.68246 0.69330 0.70714 0.71678 Alpha virt. eigenvalues -- 0.72343 0.74211 0.76240 0.76663 0.78299 Alpha virt. eigenvalues -- 0.80043 0.80903 0.82306 0.83260 0.83305 Alpha virt. eigenvalues -- 0.85128 0.86079 0.86951 0.87356 0.88870 Alpha virt. eigenvalues -- 0.90529 0.91031 0.93234 0.94008 0.95507 Alpha virt. eigenvalues -- 0.95682 0.96940 0.97130 0.98622 1.00615 Alpha virt. eigenvalues -- 1.03263 1.04854 1.05692 1.06885 1.09590 Alpha virt. eigenvalues -- 1.10241 1.12708 1.13720 1.16628 1.18258 Alpha virt. eigenvalues -- 1.23572 1.23957 1.24944 1.29204 1.31940 Alpha virt. eigenvalues -- 1.34235 1.36314 1.37399 1.38396 1.38967 Alpha virt. eigenvalues -- 1.44063 1.46773 1.48617 1.49963 1.51110 Alpha virt. eigenvalues -- 1.54236 1.60936 1.61567 1.64300 1.67682 Alpha virt. eigenvalues -- 1.71280 1.71968 1.74008 1.77089 1.77376 Alpha virt. eigenvalues -- 1.78911 1.79972 1.81694 1.82060 1.82759 Alpha virt. eigenvalues -- 1.83062 1.87559 1.87886 1.91287 1.92204 Alpha virt. eigenvalues -- 1.94342 1.95803 1.96841 1.97112 2.02886 Alpha virt. eigenvalues -- 2.04735 2.05707 2.07822 2.07923 2.08913 Alpha virt. eigenvalues -- 2.10392 2.11934 2.13715 2.18052 2.20240 Alpha virt. eigenvalues -- 2.21768 2.25753 2.27779 2.29161 2.31670 Alpha virt. eigenvalues -- 2.33865 2.35397 2.36030 2.37795 2.38727 Alpha virt. eigenvalues -- 2.42374 2.45561 2.48567 2.49471 2.55975 Alpha virt. eigenvalues -- 2.60487 2.65081 2.67250 2.67756 2.69381 Alpha virt. eigenvalues -- 2.72545 2.73044 2.76645 2.79676 2.83309 Alpha virt. eigenvalues -- 2.84748 2.90843 2.93439 3.00341 3.03389 Alpha virt. eigenvalues -- 3.10147 3.14938 3.23780 3.78019 4.03483 Alpha virt. eigenvalues -- 4.07883 4.13379 4.20035 4.26311 4.31401 Alpha virt. eigenvalues -- 4.34448 4.43935 4.47145 4.53771 4.56831 Alpha virt. eigenvalues -- 4.62809 4.92416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101059 0.362356 -0.033632 0.005383 0.000388 -0.000009 2 C 0.362356 4.969168 0.548150 -0.039306 -0.021173 0.000377 3 C -0.033632 0.548150 4.850624 0.529013 -0.036406 0.004685 4 C 0.005383 -0.039306 0.529013 4.908514 0.492075 -0.028712 5 C 0.000388 -0.021173 -0.036406 0.492075 5.107527 0.351913 6 C -0.000009 0.000377 0.004685 -0.028712 0.351913 4.875893 7 O -0.000000 0.000001 -0.000045 0.001678 -0.035330 0.227353 8 H -0.000000 -0.000000 0.000003 -0.000217 0.005373 -0.019517 9 H 0.000000 0.000001 -0.000112 -0.000687 -0.044067 0.355654 10 H 0.000000 0.000046 -0.000048 -0.001857 -0.039307 0.362952 11 H 0.000023 0.005860 -0.012565 -0.031734 0.357349 -0.045815 12 H -0.000127 0.005839 -0.038969 0.370525 -0.061106 -0.005802 13 H -0.006720 -0.057119 0.370266 -0.040564 0.005326 -0.000097 14 H -0.048405 0.365521 -0.040812 -0.012428 0.006764 0.000005 15 H 0.378072 -0.033776 -0.005434 0.000199 0.000030 0.000000 16 H 0.373199 -0.029439 0.002465 -0.000125 0.000014 -0.000000 17 H 0.357372 -0.028344 -0.003300 -0.000241 0.000001 0.000000 18 C -0.012686 0.097289 -0.002172 -0.029007 -0.023806 0.001831 19 C -0.002239 0.001688 -0.002988 -0.000653 0.000183 -0.000015 20 O 0.000056 -0.002608 0.003830 0.002409 -0.001497 0.000034 21 C -0.000004 0.000176 -0.001574 -0.002310 -0.004456 -0.001767 22 O 0.000000 0.000017 0.000093 -0.001954 -0.003535 -0.004870 23 C 0.001246 -0.017351 -0.023826 -0.011871 0.117472 -0.013171 24 H -0.000019 0.000571 0.000454 0.001609 -0.017270 -0.004390 25 O 0.002434 -0.004733 -0.001480 0.000108 0.000011 0.000000 26 H -0.000319 -0.007170 0.000650 0.000441 0.000594 -0.000039 7 8 9 10 11 12 1 C -0.000000 -0.000000 0.000000 0.000000 0.000023 -0.000127 2 C 0.000001 -0.000000 0.000001 0.000046 0.005860 0.005839 3 C -0.000045 0.000003 -0.000112 -0.000048 -0.012565 -0.038969 4 C 0.001678 -0.000217 -0.000687 -0.001857 -0.031734 0.370525 5 C -0.035330 0.005373 -0.044067 -0.039307 0.357349 -0.061106 6 C 0.227353 -0.019517 0.355654 0.362952 -0.045815 -0.005802 7 O 8.262032 0.237139 -0.037118 -0.040148 0.004023 0.000016 8 H 0.237139 0.380026 -0.003587 -0.003656 -0.000197 -0.000003 9 H -0.037118 -0.003587 0.631163 -0.046882 -0.000523 0.000820 10 H -0.040148 -0.003656 -0.046882 0.571808 0.005238 0.002805 11 H 0.004023 -0.000197 -0.000523 0.005238 0.559364 0.005307 12 H 0.000016 -0.000003 0.000820 0.002805 0.005307 0.575209 13 H 0.000000 -0.000000 -0.000002 0.000003 -0.000006 -0.007059 14 H -0.000006 -0.000000 0.000005 -0.000003 0.006150 -0.000006 15 H -0.000000 0.000000 0.000000 -0.000000 0.000004 -0.000004 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.000003 17 H 0.000000 -0.000000 -0.000000 0.000000 0.000006 0.000000 18 C 0.000129 0.000000 -0.000022 0.000088 -0.006575 -0.000186 19 C -0.000002 0.000000 -0.000001 0.000019 0.000011 -0.000002 20 O -0.000000 0.000000 0.000000 0.000079 -0.000034 -0.000243 21 C -0.000667 0.000004 0.000067 0.002037 0.001587 0.001319 22 O 0.000012 0.000014 0.000115 0.017217 0.000060 0.000138 23 C -0.004759 0.000276 0.001419 -0.008234 -0.020415 0.000290 24 H 0.017253 -0.000594 0.000522 -0.000075 -0.003786 -0.000075 25 O 0.000000 0.000000 0.000000 0.000000 0.000001 0.000002 26 H -0.000001 -0.000000 0.000000 -0.000004 0.000299 0.000005 13 14 15 16 17 18 1 C -0.006720 -0.048405 0.378072 0.373199 0.357372 -0.012686 2 C -0.057119 0.365521 -0.033776 -0.029439 -0.028344 0.097289 3 C 0.370266 -0.040812 -0.005434 0.002465 -0.003300 -0.002172 4 C -0.040564 -0.012428 0.000199 -0.000125 -0.000241 -0.029007 5 C 0.005326 0.006764 0.000030 0.000014 0.000001 -0.023806 6 C -0.000097 0.000005 0.000000 -0.000000 0.000000 0.001831 7 O 0.000000 -0.000006 -0.000000 0.000000 0.000000 0.000129 8 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 9 H -0.000002 0.000005 0.000000 0.000000 -0.000000 -0.000022 10 H 0.000003 -0.000003 -0.000000 -0.000000 0.000000 0.000088 11 H -0.000006 0.006150 0.000004 -0.000003 0.000006 -0.006575 12 H -0.007059 -0.000006 -0.000004 0.000003 0.000000 -0.000186 13 H 0.575006 0.005508 0.004663 0.000014 0.000403 0.000625 14 H 0.005508 0.577103 0.004246 -0.002281 -0.000145 -0.012191 15 H 0.004663 0.004246 0.518799 -0.026037 -0.027026 -0.001286 16 H 0.000014 -0.002281 -0.026037 0.539919 -0.030027 -0.001962 17 H 0.000403 -0.000145 -0.027026 -0.030027 0.565327 0.000838 18 C 0.000625 -0.012191 -0.001286 -0.001962 0.000838 5.381604 19 C 0.000588 0.000741 0.000670 -0.000789 0.000225 0.341641 20 O -0.000067 -0.000009 -0.000060 0.000028 -0.000001 -0.098518 21 C -0.000070 0.000063 0.000013 -0.000004 -0.000000 -0.034073 22 O 0.000001 0.000000 0.000000 -0.000000 0.000000 0.003721 23 C -0.000083 -0.005335 -0.000053 0.000197 -0.000026 0.371975 24 H 0.000006 0.000105 -0.000000 -0.000004 0.000000 -0.026165 25 O -0.000065 0.000078 0.003864 0.001793 0.000109 -0.073227 26 H -0.000052 -0.003412 -0.000126 0.002453 -0.000007 0.357777 19 20 21 22 23 24 1 C -0.002239 0.000056 -0.000004 0.000000 0.001246 -0.000019 2 C 0.001688 -0.002608 0.000176 0.000017 -0.017351 0.000571 3 C -0.002988 0.003830 -0.001574 0.000093 -0.023826 0.000454 4 C -0.000653 0.002409 -0.002310 -0.001954 -0.011871 0.001609 5 C 0.000183 -0.001497 -0.004456 -0.003535 0.117472 -0.017270 6 C -0.000015 0.000034 -0.001767 -0.004870 -0.013171 -0.004390 7 O -0.000002 -0.000000 -0.000667 0.000012 -0.004759 0.017253 8 H 0.000000 0.000000 0.000004 0.000014 0.000276 -0.000594 9 H -0.000001 0.000000 0.000067 0.000115 0.001419 0.000522 10 H 0.000019 0.000079 0.002037 0.017217 -0.008234 -0.000075 11 H 0.000011 -0.000034 0.001587 0.000060 -0.020415 -0.003786 12 H -0.000002 -0.000243 0.001319 0.000138 0.000290 -0.000075 13 H 0.000588 -0.000067 -0.000070 0.000001 -0.000083 0.000006 14 H 0.000741 -0.000009 0.000063 0.000000 -0.005335 0.000105 15 H 0.000670 -0.000060 0.000013 0.000000 -0.000053 -0.000000 16 H -0.000789 0.000028 -0.000004 -0.000000 0.000197 -0.000004 17 H 0.000225 -0.000001 -0.000000 0.000000 -0.000026 0.000000 18 C 0.341641 -0.098518 -0.034073 0.003721 0.371975 -0.026165 19 C 4.295318 0.213634 -0.024881 0.000077 -0.029741 0.003264 20 O 0.213634 8.345833 0.229561 -0.063041 -0.099742 0.002292 21 C -0.024881 0.229561 4.309466 0.583766 0.326149 -0.026141 22 O 0.000077 -0.063041 0.583766 8.004776 -0.074661 0.000329 23 C -0.029741 -0.099742 0.326149 -0.074661 5.413744 0.350365 24 H 0.003264 0.002292 -0.026141 0.000329 0.350365 0.490632 25 O 0.597164 -0.064396 0.000081 -0.000026 0.003485 -0.000029 26 H -0.027895 0.002724 0.003835 -0.000037 -0.030652 -0.002110 25 26 1 C 0.002434 -0.000319 2 C -0.004733 -0.007170 3 C -0.001480 0.000650 4 C 0.000108 0.000441 5 C 0.000011 0.000594 6 C 0.000000 -0.000039 7 O 0.000000 -0.000001 8 H 0.000000 -0.000000 9 H 0.000000 0.000000 10 H 0.000000 -0.000004 11 H 0.000001 0.000299 12 H 0.000002 0.000005 13 H -0.000065 -0.000052 14 H 0.000078 -0.003412 15 H 0.003864 -0.000126 16 H 0.001793 0.002453 17 H 0.000109 -0.000007 18 C -0.073227 0.357777 19 C 0.597164 -0.027895 20 O -0.064396 0.002724 21 C 0.000081 0.003835 22 O -0.000026 -0.000037 23 C 0.003485 -0.030652 24 H -0.000029 -0.002110 25 O 8.002035 0.000120 26 H 0.000120 0.530756 Mulliken charges: 1 1 C -0.477427 2 C -0.116043 3 C -0.106871 4 C -0.110288 5 C -0.157066 6 C -0.056491 7 O -0.631561 8 H 0.404935 9 H 0.143233 10 H 0.177921 11 H 0.176371 12 H 0.151305 13 H 0.149497 14 H 0.158742 15 H 0.183244 16 H 0.170586 17 H 0.164836 18 C -0.235644 19 C 0.633981 20 O -0.470267 21 C 0.637825 22 O -0.462215 23 C -0.246699 24 H 0.213256 25 O -0.467327 26 H 0.172166 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041240 2 C 0.042700 3 C 0.042626 4 C 0.041017 5 C 0.019305 6 C 0.264663 7 O -0.226626 18 C -0.063478 19 C 0.633981 20 O -0.470267 21 C 0.637825 22 O -0.462215 23 C -0.033443 25 O -0.467327 Electronic spatial extent (au): = 2638.2221 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2766 Y= -4.7523 Z= -1.0265 Tot= 5.3685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1108 YY= -88.3463 ZZ= -78.4862 XY= 4.2266 XZ= 1.9342 YZ= -4.2573 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2036 YY= -7.0319 ZZ= 2.8282 XY= 4.2266 XZ= 1.9342 YZ= -4.2573 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 96.3955 YYY= 0.1881 ZZZ= 1.4297 XYY= -3.2558 XXY= -26.3910 XXZ= 3.5589 XZZ= -5.1470 YZZ= 1.0923 YYZ= -12.1885 XYZ= -7.6783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1630.1144 YYYY= -1021.7573 ZZZZ= -365.2957 XXXY= 35.2273 XXXZ= -34.5537 YYYX= -11.4836 YYYZ= 2.3870 ZZZX= -0.2894 ZZZY= 5.5178 XXYY= -517.5310 XXZZ= -386.2812 YYZZ= -237.3750 XXYZ= -13.2415 YYXZ= -5.3081 ZZXY= 0.8686 N-N= 9.288389346921D+02 E-N=-3.465558055981D+03 KE= 6.828618151662D+02 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 0.000082276 -0.000063230 0.000019518 2 6 -0.000356804 0.000063143 0.000035749 3 6 -0.000580976 -0.000041406 0.000284301 4 6 0.000915607 -0.000693356 0.002267189 5 6 -0.009022671 -0.000591739 0.005380915 6 6 0.007864927 -0.007961337 0.007931502 7 8 -0.009137439 0.007781053 -0.009220637 8 1 0.001339918 -0.000631600 -0.002361540 9 1 -0.000776858 0.002210818 -0.001622179 10 1 0.009767792 0.000589736 -0.004359312 11 1 0.000208816 -0.000187316 0.001271628 12 1 0.000065623 0.000054631 -0.000112409 13 1 0.000025023 0.000011300 0.000201121 14 1 0.000081698 -0.000002039 0.000023984 15 1 0.000028157 -0.000002917 -0.000040198 16 1 -0.000003594 0.000019542 0.000024921 17 1 -0.000018951 -0.000000459 0.000040978 18 6 0.000068281 -0.000089922 -0.000164633 19 6 -0.000420980 0.000407273 0.000027935 20 8 0.000307249 -0.000148739 0.000411845 21 6 -0.000730322 0.000538787 -0.001017355 22 8 0.000197284 -0.000516008 0.000862707 23 6 0.000136399 -0.000441673 0.000358311 24 1 -0.000181645 -0.000192118 -0.000267270 25 8 0.000121975 -0.000154238 -0.000060974 26 1 0.000019215 0.000041814 0.000083905 ------------------------------------------------------------------- Cartesian Forces: Max 0.009767792 RMS 0.002934062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021655740 RMS 0.002736151 Search for a saddle point. Step number 1 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00578 0.00734 0.01091 0.01265 Eigenvalues --- 0.01380 0.01420 0.01595 0.01714 0.02097 Eigenvalues --- 0.02099 0.02124 0.02198 0.02198 0.02223 Eigenvalues --- 0.03262 0.04064 0.04932 0.05387 0.05936 Eigenvalues --- 0.06492 0.06937 0.07098 0.07290 0.07605 Eigenvalues --- 0.08122 0.11667 0.13403 0.13969 0.14534 Eigenvalues --- 0.14537 0.15251 0.15733 0.15843 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18507 0.18601 Eigenvalues --- 0.22038 0.22049 0.22065 0.22196 0.24549 Eigenvalues --- 0.24996 0.25000 0.30933 0.32081 0.32125 Eigenvalues --- 0.33402 0.33733 0.34320 0.34384 0.34435 Eigenvalues --- 0.34750 0.34920 0.34948 0.34982 0.35210 Eigenvalues --- 0.35609 0.35795 0.40738 0.41932 0.44423 Eigenvalues --- 0.45746 0.46066 0.46241 0.47013 0.53452 Eigenvalues --- 1.03026 1.03309 Eigenvectors required to have negative eigenvalues: D38 D36 D37 D32 D30 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D31 D35 D33 D34 D17 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.464263447D-03 Lambda=-5.49366721D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07378200 RMS(Int)= 0.00205243 Iteration 2 RMS(Cart)= 0.00293196 RMS(Int)= 0.00058334 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00058333 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83916 -0.00005 0.00000 -0.00014 -0.00014 2.83903 R2 2.06603 0.00004 0.00000 0.00011 0.00011 2.06614 R3 2.06794 -0.00001 0.00000 -0.00004 -0.00004 2.06790 R4 2.07783 -0.00001 0.00000 -0.00004 -0.00004 2.07778 R5 2.63006 0.00010 0.00000 0.00021 0.00021 2.63027 R6 2.05335 -0.00006 0.00000 -0.00016 -0.00016 2.05319 R7 2.64419 -0.00058 0.00000 -0.00125 -0.00125 2.64294 R8 2.05760 -0.00008 0.00000 -0.00022 -0.00022 2.05738 R9 2.64057 -0.00136 0.00000 -0.00291 -0.00291 2.63766 R10 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R11 2.86141 -0.00966 0.00000 -0.03069 -0.03069 2.83072 R12 2.05704 -0.00068 0.00000 -0.00191 -0.00191 2.05512 R13 4.07423 0.00056 0.00000 0.00800 0.00800 4.08224 R14 2.69010 0.00150 0.00000 0.00353 0.00353 2.69363 R15 2.08351 0.00070 0.00000 0.00206 0.00206 2.08557 R16 2.06687 0.00394 0.00000 0.01127 0.01127 2.07814 R17 1.83234 -0.00213 0.00000 -0.00394 -0.00394 1.82840 R18 2.78001 -0.00009 0.00000 -0.00018 -0.00018 2.77984 R19 2.64429 -0.00001 0.00000 -0.00008 -0.00008 2.64421 R20 2.04403 -0.00005 0.00000 -0.00013 -0.00013 2.04390 R21 2.65767 0.00031 0.00000 0.00080 0.00080 2.65848 R22 2.27342 0.00011 0.00000 0.00011 0.00011 2.27353 R23 2.62925 -0.00025 0.00000 -0.00055 -0.00055 2.62869 R24 2.27451 0.00099 0.00000 0.00096 0.00096 2.27546 R25 2.81210 -0.00042 0.00000 -0.00135 -0.00135 2.81075 R26 2.04697 -0.00006 0.00000 -0.00017 -0.00017 2.04680 A1 1.94884 0.00007 0.00000 0.00050 0.00050 1.94934 A2 1.94831 -0.00003 0.00000 -0.00021 -0.00021 1.94810 A3 1.92089 -0.00007 0.00000 -0.00048 -0.00048 1.92041 A4 1.87856 0.00001 0.00000 0.00019 0.00019 1.87875 A5 1.89190 0.00001 0.00000 0.00009 0.00009 1.89199 A6 1.87264 0.00002 0.00000 -0.00009 -0.00009 1.87256 A7 2.13764 -0.00006 0.00000 -0.00029 -0.00029 2.13734 A8 2.01639 0.00009 0.00000 0.00045 0.00045 2.01684 A9 2.06155 -0.00003 0.00000 -0.00031 -0.00031 2.06125 A10 2.15097 -0.00018 0.00000 -0.00077 -0.00077 2.15020 A11 2.05910 0.00028 0.00000 0.00160 0.00160 2.06069 A12 2.05645 -0.00010 0.00000 -0.00076 -0.00076 2.05569 A13 2.13487 -0.00147 0.00000 -0.00647 -0.00647 2.12840 A14 2.05783 0.00059 0.00000 0.00244 0.00245 2.06028 A15 2.06725 0.00085 0.00000 0.00405 0.00405 2.07130 A16 2.13781 -0.00139 0.00000 -0.01065 -0.01064 2.12717 A17 2.05471 0.00100 0.00000 0.00999 0.00998 2.06468 A18 1.77618 0.00078 0.00000 0.00360 0.00357 1.77975 A19 1.98507 0.00021 0.00000 -0.00023 -0.00023 1.98484 A20 1.82901 0.00004 0.00000 -0.00054 -0.00054 1.82847 A21 1.51936 -0.00022 0.00000 0.00094 0.00093 1.52028 A22 1.96098 -0.02166 0.00000 -0.09853 -0.09924 1.86174 A23 1.91462 0.00373 0.00000 -0.01194 -0.01364 1.90097 A24 1.91973 -0.00121 0.00000 -0.01072 -0.00859 1.91115 A25 1.93642 0.00636 0.00000 0.00597 0.00193 1.93835 A26 1.85150 0.01492 0.00000 0.11376 0.11351 1.96501 A27 1.87791 -0.00113 0.00000 0.00918 0.00791 1.88582 A28 1.88480 -0.00258 0.00000 -0.01557 -0.01557 1.86923 A29 1.88567 -0.00015 0.00000 -0.00057 -0.00057 1.88509 A30 2.10068 0.00011 0.00000 0.00092 0.00092 2.10160 A31 2.20738 0.00002 0.00000 -0.00002 -0.00002 2.20735 A32 1.87373 0.00004 0.00000 0.00038 0.00038 1.87411 A33 2.29250 0.00016 0.00000 0.00053 0.00053 2.29302 A34 2.11695 -0.00021 0.00000 -0.00092 -0.00092 2.11603 A35 1.90533 -0.00018 0.00000 -0.00063 -0.00063 1.90470 A36 2.12385 0.00000 0.00000 0.00015 0.00015 2.12399 A37 1.88354 0.00016 0.00000 0.00044 0.00043 1.88398 A38 2.27566 -0.00016 0.00000 -0.00050 -0.00051 2.27516 A39 1.92845 -0.00034 0.00000 -0.00174 -0.00174 1.92671 A40 1.73460 0.00023 0.00000 0.00230 0.00231 1.73691 A41 1.54334 0.00024 0.00000 0.00300 0.00300 1.54634 A42 1.86035 0.00013 0.00000 0.00051 0.00051 1.86085 A43 2.20826 -0.00005 0.00000 -0.00068 -0.00068 2.20758 A44 2.08359 -0.00016 0.00000 -0.00187 -0.00188 2.08171 D1 0.54155 -0.00000 0.00000 -0.00012 -0.00012 0.54142 D2 -2.99467 -0.00002 0.00000 -0.00060 -0.00060 -2.99526 D3 2.64534 0.00003 0.00000 0.00032 0.00032 2.64566 D4 -0.89087 0.00001 0.00000 -0.00016 -0.00016 -0.89103 D5 -1.56041 -0.00001 0.00000 -0.00024 -0.00024 -1.56065 D6 1.18656 -0.00003 0.00000 -0.00071 -0.00071 1.18585 D7 -3.04086 0.00001 0.00000 -0.00009 -0.00009 -3.04095 D8 -0.09893 0.00000 0.00000 0.00024 0.00024 -0.09869 D9 0.50499 0.00001 0.00000 0.00024 0.00024 0.50523 D10 -2.83626 -0.00000 0.00000 0.00056 0.00056 -2.83570 D11 0.03619 0.00002 0.00000 0.00045 0.00045 0.03663 D12 2.94409 0.00004 0.00000 0.00115 0.00115 2.94524 D13 -2.90603 -0.00001 0.00000 -0.00013 -0.00013 -2.90616 D14 0.00188 0.00001 0.00000 0.00057 0.00057 0.00245 D15 3.07729 0.00011 0.00000 0.00091 0.00092 3.07821 D16 -0.57218 -0.00021 0.00000 -0.00085 -0.00087 -0.57305 D17 1.04880 0.00018 0.00000 0.00451 0.00452 1.05332 D18 0.17059 0.00013 0.00000 0.00043 0.00043 0.17102 D19 2.80431 -0.00020 0.00000 -0.00134 -0.00136 2.80295 D20 -1.85790 0.00020 0.00000 0.00402 0.00403 -1.85387 D21 -3.06408 -0.00271 0.00000 -0.02353 -0.02284 -3.08691 D22 1.05650 0.00166 0.00000 0.04728 0.04637 1.10287 D23 -1.00581 0.00152 0.00000 0.04971 0.04992 -0.95589 D24 0.56711 -0.00263 0.00000 -0.02469 -0.02400 0.54310 D25 -1.59550 0.00174 0.00000 0.04612 0.04521 -1.55030 D26 2.62537 0.00160 0.00000 0.04855 0.04875 2.67412 D27 -1.06176 -0.00246 0.00000 -0.02544 -0.02474 -1.08650 D28 3.05881 0.00191 0.00000 0.04537 0.04447 3.10328 D29 0.99650 0.00177 0.00000 0.04780 0.04802 1.04452 D30 -0.97902 -0.00057 0.00000 -0.08073 -0.08074 -1.05976 D31 0.97156 -0.00043 0.00000 -0.07966 -0.07966 0.89189 D32 3.05780 -0.00054 0.00000 -0.08089 -0.08090 2.97690 D33 3.06146 0.00060 0.00000 -0.07016 -0.07016 2.99130 D34 -1.27114 0.00073 0.00000 -0.06909 -0.06909 -1.34023 D35 0.81509 0.00063 0.00000 -0.07032 -0.07032 0.74477 D36 1.07556 0.00044 0.00000 -0.07014 -0.07014 1.00542 D37 3.02614 0.00058 0.00000 -0.06906 -0.06907 2.95708 D38 -1.17080 0.00047 0.00000 -0.07030 -0.07030 -1.24110 D39 3.14159 -0.00003 0.00000 -0.00505 -0.00726 3.13433 D40 -0.99115 -0.00619 0.00000 -0.08778 -0.08857 -1.07973 D41 1.04336 0.00426 0.00000 -0.00871 -0.00570 1.03766 D42 -0.11366 0.00007 0.00000 0.00260 0.00260 -0.11107 D43 3.02574 -0.00004 0.00000 -0.00112 -0.00112 3.02461 D44 -2.84079 0.00011 0.00000 0.00194 0.00194 -2.83884 D45 0.29861 -0.00000 0.00000 -0.00177 -0.00177 0.29684 D46 1.88437 0.00011 0.00000 -0.00067 -0.00067 1.88370 D47 0.01621 -0.00006 0.00000 -0.00282 -0.00282 0.01339 D48 -2.58533 0.00012 0.00000 0.00156 0.00156 -2.58377 D49 -1.70406 0.00010 0.00000 0.00030 0.00030 -1.70376 D50 2.71097 -0.00008 0.00000 -0.00185 -0.00185 2.70912 D51 0.10943 0.00011 0.00000 0.00253 0.00253 0.11196 D52 0.17116 -0.00005 0.00000 -0.00127 -0.00127 0.16989 D53 -2.96851 0.00005 0.00000 0.00200 0.00200 -2.96652 D54 2.99543 -0.00003 0.00000 -0.00583 -0.00583 2.98960 D55 -0.16178 0.00000 0.00000 -0.00046 -0.00046 -0.16224 D56 -1.91565 0.00030 0.00000 0.00296 0.00296 -1.91269 D57 0.08803 0.00006 0.00000 0.00216 0.00216 0.09018 D58 2.73557 -0.00008 0.00000 -0.00148 -0.00148 2.73410 D59 1.20850 0.00034 0.00000 0.00897 0.00897 1.21747 D60 -3.07101 0.00010 0.00000 0.00816 0.00816 -3.06285 D61 -0.42347 -0.00003 0.00000 0.00453 0.00453 -0.41893 Item Value Threshold Converged? Maximum Force 0.021656 0.000450 NO RMS Force 0.002736 0.000300 NO Maximum Displacement 0.253863 0.001800 NO RMS Displacement 0.074130 0.001200 NO Predicted change in Energy=-2.683642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029699 -0.031918 0.026468 2 6 0 0.023265 -0.023316 1.528778 3 6 0 1.194454 -0.013966 2.280810 4 6 0 1.210148 -0.123478 3.675013 5 6 0 0.039513 -0.294620 4.415657 6 6 0 0.064450 -0.491645 5.900385 7 8 0 -1.284933 -0.704600 6.307322 8 1 0 -1.275253 -0.839308 7.265396 9 1 0 0.483587 0.412626 6.374339 10 1 0 0.718964 -1.340212 6.147157 11 1 0 -0.873693 0.170097 4.051234 12 1 0 2.167921 -0.294320 4.164470 13 1 0 2.142465 -0.107582 1.753719 14 1 0 -0.885029 0.352724 1.991462 15 1 0 0.904305 -0.554034 -0.370873 16 1 0 -0.861230 -0.522173 -0.377704 17 1 0 0.037361 0.998891 -0.356035 18 6 0 -0.979185 -2.034977 2.255932 19 6 0 0.047238 -2.800426 1.531736 20 8 0 0.987054 -3.244563 2.479674 21 6 0 0.497576 -2.996273 3.757865 22 8 0 1.047288 -3.424187 4.740014 23 6 0 -0.722279 -2.155497 3.626109 24 1 0 -1.457744 -2.161030 4.421225 25 8 0 0.164585 -3.067127 0.364451 26 1 0 -1.937496 -1.833384 1.796774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502348 0.000000 3 C 2.537525 1.391878 0.000000 4 C 3.835848 2.454598 1.398586 0.000000 5 C 4.397054 2.899645 2.443404 1.395789 0.000000 6 C 5.891983 4.396815 3.821833 2.529911 1.497952 7 O 6.452123 5.001001 4.778822 3.673170 2.345344 8 H 7.399788 5.938079 5.623765 4.424983 3.185327 9 H 6.379584 4.886860 4.176636 2.846340 2.129280 10 H 6.296789 4.852591 4.115052 2.798785 2.133778 11 H 4.129851 2.684163 2.728647 2.137784 1.087525 12 H 4.665180 3.408792 2.138787 1.089075 2.143179 13 H 2.730000 2.132770 1.088721 2.135612 3.397543 14 H 2.201335 1.086500 2.131299 2.729630 2.674052 15 H 1.093353 2.160224 2.721633 4.080211 4.870937 16 H 1.094285 2.160060 3.398795 4.568816 4.882563 17 H 1.099515 2.144207 3.052490 4.345629 4.943907 18 C 3.162373 2.362295 2.968133 3.234316 2.954827 19 C 3.151313 2.777215 3.105089 3.621056 3.820488 20 O 4.154015 3.494213 3.243350 3.349594 3.653495 21 C 4.788490 3.745968 3.400219 2.961009 2.818057 22 O 5.895803 4.788172 4.207012 3.472093 3.303787 23 C 4.246466 3.082342 3.173303 2.804597 2.160226 24 H 5.104850 3.889661 4.028078 3.438909 2.392760 25 O 3.056946 3.261965 3.748980 4.551713 4.910672 26 H 3.201425 2.681931 3.654270 4.044654 3.624211 6 7 8 9 10 6 C 0.000000 7 O 1.425406 0.000000 8 H 1.943947 0.967546 0.000000 9 H 1.103637 2.092929 2.335560 0.000000 10 H 1.099705 2.108379 2.340570 1.783103 0.000000 11 H 2.176551 2.454413 3.392784 2.701452 3.034878 12 H 2.734397 4.084403 4.665640 2.867102 2.669160 13 H 4.654083 5.730514 6.526469 4.936863 4.779961 14 H 4.110250 4.461447 5.421033 4.591983 4.765357 15 H 6.327553 7.029490 7.946349 6.827102 6.567887 16 H 6.346039 6.700923 7.660872 6.947838 6.763136 17 H 6.431580 7.003618 7.949097 6.770580 6.944601 18 C 4.093054 4.275178 5.158683 5.009166 4.302098 19 C 4.941241 5.382694 6.202405 5.827942 4.887285 20 O 4.486760 5.124863 5.814329 5.366276 4.141117 21 C 3.324328 3.863785 4.483102 4.297293 2.915522 22 O 3.303367 3.910481 4.295736 4.208314 2.535902 23 C 2.925693 3.100094 3.909290 3.949954 3.016215 24 H 2.700340 2.389229 3.141586 3.769234 2.896661 25 O 6.106529 6.557465 7.393196 6.951920 6.060466 26 H 4.758957 4.695214 5.597551 5.644493 5.121116 11 12 13 14 15 11 H 0.000000 12 H 3.078948 0.000000 13 H 3.801696 2.418106 0.000000 14 H 2.067884 3.802780 3.071502 0.000000 15 H 4.820859 4.715243 2.499251 3.099122 0.000000 16 H 4.482732 5.464340 3.706350 2.525659 1.765836 17 H 4.576128 5.162039 3.179121 2.603666 1.778592 18 C 2.845451 4.071447 3.702941 2.404148 3.555395 19 C 4.002499 4.208224 3.419161 3.320064 3.066066 20 O 4.194292 3.596793 3.420912 4.084547 3.920640 21 C 3.462997 3.202488 3.881597 4.030826 4.814191 22 O 4.133215 3.373891 4.595350 5.055042 5.863394 23 C 2.368976 3.479521 3.988303 2.998288 4.602861 24 H 2.431494 4.086071 4.928868 3.542698 5.579061 25 O 5.014979 5.112920 3.821123 3.929916 2.720942 26 H 3.198156 4.982886 4.430161 2.434063 3.796217 16 17 18 19 20 16 H 0.000000 17 H 1.766796 0.000000 18 C 3.039494 4.130386 0.000000 19 C 3.108329 4.242474 1.471026 0.000000 20 O 4.358001 5.191345 2.319323 1.406805 0.000000 21 C 5.007040 5.753026 2.315323 2.279651 1.391045 22 O 6.185076 6.822997 3.493876 3.417928 2.268266 23 C 4.326381 5.136603 1.399254 2.322604 2.328561 24 H 5.106016 5.919683 2.221126 3.320082 3.304648 25 O 2.842514 4.131318 2.439517 1.203101 2.276424 26 H 2.757894 4.068959 1.081584 2.223642 3.318248 21 22 23 24 25 21 C 0.000000 22 O 1.204123 0.000000 23 C 1.487384 2.445757 0.000000 24 H 2.227320 2.823540 1.083120 0.000000 25 O 3.410448 4.477969 3.500858 4.462104 0.000000 26 H 3.335830 4.483553 2.219679 2.687983 2.827086 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889736 -1.781468 -0.197515 2 6 0 -1.398503 -1.630707 -0.094819 3 6 0 -0.747063 -1.459640 1.123247 4 6 0 0.623411 -1.201479 1.229068 5 6 0 1.436130 -1.053415 0.103994 6 6 0 2.886921 -0.698138 0.217327 7 8 0 3.379084 -0.559467 -1.113210 8 1 0 4.315027 -0.323263 -1.047153 9 1 0 3.412794 -1.507607 0.752331 10 1 0 2.993986 0.224794 0.805616 11 1 0 1.195253 -1.630770 -0.785585 12 1 0 1.013891 -0.898124 2.199421 13 1 0 -1.356224 -1.341776 2.017866 14 1 0 -0.828352 -2.031799 -0.928206 15 1 0 -3.406876 -1.231603 0.593456 16 1 0 -3.266839 -1.415122 -1.157225 17 1 0 -3.167154 -2.842655 -0.120990 18 6 0 -0.795926 0.353596 -1.226136 19 6 0 -1.673767 1.122744 -0.330745 20 8 0 -0.854330 1.744073 0.629241 21 6 0 0.477784 1.592171 0.258557 22 8 0 1.364501 2.167653 0.835155 23 6 0 0.530001 0.640768 -0.883553 24 1 0 1.377810 0.667845 -1.557078 25 8 0 -2.867450 1.272808 -0.323316 26 1 0 -1.153257 0.022957 -2.191960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0389835 0.5819720 0.4572861 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.6068390411 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 9.63D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999894 0.000584 -0.000496 -0.014533 Ang= 1.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.099573271 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.000290137 0.000478194 -0.000152505 2 6 -0.000879044 0.003375660 -0.000502123 3 6 -0.001072672 -0.000932478 -0.002176133 4 6 -0.000862322 -0.000991505 -0.000672551 5 6 0.001393612 0.000736282 -0.003969025 6 6 -0.000798613 0.001325597 -0.001352843 7 8 0.002629448 -0.000157813 0.002811099 8 1 -0.001894402 -0.001320812 0.001558011 9 1 -0.000629925 -0.000153468 0.001046563 10 1 -0.001269844 -0.000321912 0.001376184 11 1 0.000347385 -0.000112060 0.001403499 12 1 -0.000094588 -0.000011010 -0.000076088 13 1 -0.000089834 -0.000035861 -0.000201941 14 1 0.000293215 0.000336646 -0.000168442 15 1 -0.000174128 0.000108939 -0.000083444 16 1 0.000411620 -0.000080864 0.000082797 17 1 0.000091384 0.000185549 0.000146109 18 6 0.004466152 -0.003195723 0.001310995 19 6 -0.001805744 -0.000365198 0.000603641 20 8 0.000484900 -0.000309099 0.001500976 21 6 0.000117433 -0.000433517 -0.001350514 22 8 0.000034263 0.000318176 0.001012848 23 6 -0.000706080 -0.000654027 -0.000831522 24 1 -0.000298097 0.000877481 -0.000350609 25 8 0.000087613 -0.001168537 -0.000479244 26 1 0.000508405 0.002501361 -0.000485738 ------------------------------------------------------------------- Cartesian Forces: Max 0.004466152 RMS 0.001275509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006653158 RMS 0.001749825 Search for a saddle point. Step number 2 out of a maximum of 141 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 --- -0.00987 0.00570 0.00734 0.01089 0.01273 Eigenvalues --- 0.01320 0.01425 0.01597 0.01745 0.02097 Eigenvalues --- 0.02106 0.02187 0.02198 0.02212 0.03213 Eigenvalues --- 0.03518 0.04071 0.05132 0.05745 0.05957 Eigenvalues --- 0.06495 0.06961 0.07098 0.07290 0.07624 Eigenvalues --- 0.08297 0.11933 0.13411 0.13873 0.14536 Eigenvalues --- 0.15058 0.15253 0.15746 0.15843 0.16000 Eigenvalues --- 0.16000 0.16000 0.16323 0.18521 0.18867 Eigenvalues --- 0.22014 0.22058 0.22196 0.23683 0.24644 Eigenvalues --- 0.24998 0.25079 0.31746 0.32082 0.32125 Eigenvalues --- 0.33402 0.33734 0.34321 0.34391 0.34435 Eigenvalues --- 0.34755 0.34920 0.34948 0.34990 0.35211 Eigenvalues --- 0.35609 0.35796 0.40740 0.41934 0.44424 Eigenvalues --- 0.45863 0.46066 0.46320 0.47021 0.53497 Eigenvalues --- 1.03030 1.03313 Eigenvectors required to have negative eigenvalues: D38 D35 D32 D36 D17 1 -0.25057 -0.24485 -0.23814 -0.23503 0.23196 D37 D12 D33 D34 D30 1 -0.22990 0.22973 -0.22931 -0.22419 -0.22259 RFO step: Lambda0=7.812995395D-04 Lambda=-3.87713203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11429502 RMS(Int)= 0.00392934 Iteration 2 RMS(Cart)= 0.00632709 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83903 0.00000 0.00000 -0.00000 -0.00000 2.83903 R2 2.06614 -0.00016 0.00000 -0.00004 -0.00004 2.06610 R3 2.06790 -0.00033 0.00000 -0.00008 -0.00008 2.06781 R4 2.07778 0.00012 0.00000 0.00003 0.00003 2.07781 R5 2.63027 0.00080 0.00000 0.00015 0.00015 2.63042 R6 2.05319 -0.00020 0.00000 -0.00005 -0.00005 2.05313 R7 2.64294 0.00334 0.00000 0.00063 0.00063 2.64358 R8 2.05738 0.00002 0.00000 0.00000 0.00000 2.05739 R9 2.63766 0.00008 0.00000 -0.00002 -0.00002 2.63764 R10 2.05805 -0.00011 0.00000 -0.00003 -0.00003 2.05802 R11 2.83072 0.00544 0.00000 0.00102 0.00102 2.83174 R12 2.05512 -0.00081 0.00000 -0.00023 -0.00023 2.05490 R13 4.08224 0.00074 0.00000 0.00122 0.00122 4.08346 R14 2.69363 0.00077 0.00000 0.00020 0.00020 2.69383 R15 2.08557 0.00008 0.00000 0.00005 0.00005 2.08562 R16 2.07814 -0.00020 0.00000 0.00012 0.00012 2.07826 R17 1.82840 0.00171 0.00000 0.00025 0.00025 1.82864 R18 2.77984 0.00026 0.00000 0.00007 0.00007 2.77991 R19 2.64421 -0.00134 0.00000 -0.00027 -0.00027 2.64394 R20 2.04390 0.00022 0.00000 0.00005 0.00005 2.04395 R21 2.65848 0.00015 0.00000 0.00005 0.00005 2.65853 R22 2.27353 0.00073 0.00000 0.00007 0.00007 2.27360 R23 2.62869 -0.00191 0.00000 -0.00037 -0.00037 2.62833 R24 2.27546 0.00073 0.00000 0.00007 0.00007 2.27553 R25 2.81075 0.00035 0.00000 0.00005 0.00005 2.81080 R26 2.04680 -0.00006 0.00000 -0.00002 -0.00002 2.04678 A1 1.94934 0.00021 0.00000 0.00011 0.00011 1.94945 A2 1.94810 0.00009 0.00000 0.00005 0.00005 1.94815 A3 1.92041 -0.00031 0.00000 -0.00017 -0.00017 1.92024 A4 1.87875 -0.00019 0.00000 -0.00009 -0.00009 1.87866 A5 1.89199 -0.00001 0.00000 -0.00002 -0.00002 1.89197 A6 1.87256 0.00020 0.00000 0.00012 0.00012 1.87268 A7 2.13734 -0.00009 0.00000 -0.00007 -0.00007 2.13727 A8 2.01684 -0.00018 0.00000 -0.00012 -0.00012 2.01672 A9 2.06125 0.00007 0.00000 -0.00003 -0.00003 2.06122 A10 2.15020 0.00144 0.00000 0.00064 0.00064 2.15084 A11 2.06069 -0.00047 0.00000 0.00006 0.00005 2.06075 A12 2.05569 -0.00048 0.00000 -0.00002 -0.00003 2.05567 A13 2.12840 -0.00096 0.00000 -0.00042 -0.00042 2.12798 A14 2.06028 0.00152 0.00000 0.00089 0.00089 2.06116 A15 2.07130 -0.00020 0.00000 0.00006 0.00005 2.07135 A16 2.12717 0.00345 0.00000 0.00121 0.00121 2.12838 A17 2.06468 -0.00250 0.00000 -0.00110 -0.00110 2.06358 A18 1.77975 0.00095 0.00000 0.00017 0.00018 1.77993 A19 1.98484 -0.00078 0.00000 -0.00031 -0.00030 1.98454 A20 1.82847 -0.00479 0.00000 -0.00230 -0.00230 1.82617 A21 1.52028 0.00307 0.00000 0.00249 0.00249 1.52278 A22 1.86174 0.00484 0.00000 -0.00083 -0.00083 1.86091 A23 1.90097 0.00020 0.00000 -0.00167 -0.00168 1.89929 A24 1.91115 -0.00012 0.00000 0.00053 0.00053 1.91168 A25 1.93835 -0.00189 0.00000 -0.00235 -0.00235 1.93600 A26 1.96501 -0.00304 0.00000 0.00357 0.00357 1.96859 A27 1.88582 0.00012 0.00000 0.00059 0.00059 1.88642 A28 1.86923 0.00370 0.00000 0.00140 0.00140 1.87063 A29 1.88509 0.00013 0.00000 0.00001 0.00001 1.88511 A30 2.10160 -0.00035 0.00000 -0.00010 -0.00010 2.10149 A31 2.20735 0.00015 0.00000 0.00009 0.00009 2.20744 A32 1.87411 0.00025 0.00000 0.00010 0.00010 1.87421 A33 2.29302 0.00051 0.00000 0.00018 0.00018 2.29321 A34 2.11603 -0.00076 0.00000 -0.00028 -0.00028 2.11575 A35 1.90470 -0.00100 0.00000 -0.00037 -0.00037 1.90433 A36 2.12399 0.00011 0.00000 0.00007 0.00007 2.12406 A37 1.88398 0.00139 0.00000 0.00043 0.00043 1.88441 A38 2.27516 -0.00149 0.00000 -0.00049 -0.00049 2.27467 A39 1.92671 0.00123 0.00000 0.00077 0.00077 1.92748 A40 1.73691 0.00087 0.00000 0.00058 0.00058 1.73749 A41 1.54634 -0.00205 0.00000 -0.00133 -0.00133 1.54501 A42 1.86085 -0.00082 0.00000 -0.00024 -0.00024 1.86061 A43 2.20758 0.00156 0.00000 0.00117 0.00117 2.20875 A44 2.08171 -0.00069 0.00000 -0.00092 -0.00092 2.08079 D1 0.54142 0.00018 0.00000 0.00035 0.00035 0.54178 D2 -2.99526 -0.00033 0.00000 -0.00027 -0.00027 -2.99553 D3 2.64566 0.00015 0.00000 0.00035 0.00035 2.64601 D4 -0.89103 -0.00036 0.00000 -0.00027 -0.00027 -0.89130 D5 -1.56065 0.00026 0.00000 0.00042 0.00042 -1.56022 D6 1.18585 -0.00025 0.00000 -0.00020 -0.00020 1.18565 D7 -3.04095 -0.00209 0.00000 -0.00280 -0.00280 -3.04375 D8 -0.09869 0.00079 0.00000 0.00120 0.00120 -0.09749 D9 0.50523 -0.00151 0.00000 -0.00214 -0.00214 0.50309 D10 -2.83570 0.00137 0.00000 0.00186 0.00186 -2.83384 D11 0.03663 0.00310 0.00000 0.00417 0.00417 0.04081 D12 2.94524 0.00484 0.00000 0.00677 0.00677 2.95201 D13 -2.90616 0.00021 0.00000 0.00018 0.00018 -2.90598 D14 0.00245 0.00196 0.00000 0.00277 0.00277 0.00522 D15 3.07821 0.00307 0.00000 0.00543 0.00543 3.08364 D16 -0.57305 0.00317 0.00000 0.00489 0.00489 -0.56816 D17 1.05332 0.00665 0.00000 0.00762 0.00761 1.06094 D18 0.17102 0.00109 0.00000 0.00272 0.00272 0.17374 D19 2.80295 0.00119 0.00000 0.00218 0.00218 2.80512 D20 -1.85387 0.00467 0.00000 0.00490 0.00490 -1.84896 D21 -3.08691 0.00070 0.00000 -0.00378 -0.00378 -3.09069 D22 1.10287 0.00009 0.00000 0.00039 0.00039 1.10326 D23 -0.95589 -0.00011 0.00000 0.00035 0.00035 -0.95555 D24 0.54310 0.00113 0.00000 -0.00302 -0.00302 0.54008 D25 -1.55030 0.00052 0.00000 0.00115 0.00115 -1.54915 D26 2.67412 0.00033 0.00000 0.00110 0.00110 2.67523 D27 -1.08650 0.00008 0.00000 -0.00470 -0.00470 -1.09120 D28 3.10328 -0.00053 0.00000 -0.00053 -0.00053 3.10275 D29 1.04452 -0.00073 0.00000 -0.00058 -0.00058 1.04394 D30 -1.05976 0.00409 0.00000 0.13500 0.13500 -0.92476 D31 0.89189 0.00399 0.00000 0.13526 0.13526 1.02715 D32 2.97690 0.00299 0.00000 0.13412 0.13412 3.11102 D33 2.99130 0.00196 0.00000 0.13462 0.13462 3.12592 D34 -1.34023 0.00186 0.00000 0.13488 0.13488 -1.20535 D35 0.74477 0.00085 0.00000 0.13374 0.13374 0.87852 D36 1.00542 0.00224 0.00000 0.13442 0.13442 1.13984 D37 2.95708 0.00214 0.00000 0.13468 0.13468 3.09176 D38 -1.24110 0.00114 0.00000 0.13354 0.13354 -1.10756 D39 3.13433 -0.00080 0.00000 -0.00157 -0.00157 3.13276 D40 -1.07973 0.00131 0.00000 -0.00538 -0.00538 -1.08511 D41 1.03766 -0.00203 0.00000 -0.00379 -0.00379 1.03386 D42 -0.11107 -0.00082 0.00000 -0.00092 -0.00092 -0.11199 D43 3.02461 -0.00068 0.00000 -0.00056 -0.00056 3.02406 D44 -2.83884 -0.00073 0.00000 -0.00094 -0.00094 -2.83978 D45 0.29684 -0.00058 0.00000 -0.00058 -0.00058 0.29626 D46 1.88370 0.00199 0.00000 0.00178 0.00178 1.88548 D47 0.01339 0.00085 0.00000 0.00089 0.00089 0.01428 D48 -2.58377 0.00113 0.00000 0.00128 0.00128 -2.58249 D49 -1.70376 0.00174 0.00000 0.00174 0.00174 -1.70202 D50 2.70912 0.00060 0.00000 0.00085 0.00085 2.70997 D51 0.11196 0.00087 0.00000 0.00124 0.00124 0.11320 D52 0.16989 0.00038 0.00000 0.00053 0.00053 0.17042 D53 -2.96652 0.00024 0.00000 0.00021 0.00021 -2.96630 D54 2.98960 -0.00036 0.00000 -0.00107 -0.00107 2.98853 D55 -0.16224 0.00006 0.00000 -0.00001 -0.00001 -0.16225 D56 -1.91269 -0.00194 0.00000 -0.00154 -0.00154 -1.91423 D57 0.09018 -0.00050 0.00000 -0.00054 -0.00054 0.08965 D58 2.73410 0.00009 0.00000 -0.00014 -0.00014 2.73396 D59 1.21747 -0.00145 0.00000 -0.00036 -0.00036 1.21711 D60 -3.06285 -0.00001 0.00000 0.00064 0.00064 -3.06221 D61 -0.41893 0.00058 0.00000 0.00105 0.00105 -0.41789 Item Value Threshold Converged? Maximum Force 0.006653 0.000450 NO RMS Force 0.001750 0.000300 NO Maximum Displacement 0.414801 0.001800 NO RMS Displacement 0.115282 0.001200 NO Predicted change in Energy=-1.693386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048935 0.060360 0.015258 2 6 0 -0.022999 0.035822 1.517182 3 6 0 1.164166 0.009642 2.243474 4 6 0 1.208817 -0.127668 3.634922 5 6 0 0.052071 -0.297678 4.397313 6 6 0 0.103981 -0.517762 5.878645 7 8 0 -1.240424 -0.717188 6.308642 8 1 0 -1.215462 -0.868294 7.264122 9 1 0 0.542149 0.375559 6.356204 10 1 0 0.753993 -1.376770 6.100176 11 1 0 -0.862595 0.183013 4.058538 12 1 0 2.174542 -0.318563 4.100739 13 1 0 2.099032 -0.086414 1.693823 14 1 0 -0.914582 0.416709 2.007515 15 1 0 0.807914 -0.467144 -0.412441 16 1 0 -0.956457 -0.406054 -0.379992 17 1 0 -0.031927 1.099190 -0.344622 18 6 0 -0.864287 -2.059386 2.207595 19 6 0 0.175383 -2.911949 1.610722 20 8 0 0.993891 -3.372406 2.658196 21 6 0 0.403772 -3.045651 3.874524 22 8 0 0.831384 -3.466487 4.918576 23 6 0 -0.744380 -2.141043 3.599167 24 1 0 -1.549023 -2.073197 4.321024 25 8 0 0.384089 -3.231202 0.469646 26 1 0 -1.761083 -1.819739 1.652428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502348 0.000000 3 C 2.537544 1.391958 0.000000 4 C 3.836569 2.455387 1.398920 0.000000 5 C 4.397817 2.900347 2.443404 1.395780 0.000000 6 C 5.893803 4.398289 3.823169 2.531230 1.498492 7 O 6.452201 5.000723 4.778695 3.673566 2.345146 8 H 7.400622 5.938578 5.624972 4.426821 3.186038 9 H 6.376231 4.883744 4.175566 2.846587 2.128540 10 H 6.303670 4.858289 4.118802 2.800820 2.134684 11 H 4.126160 2.680499 2.726220 2.136989 1.087404 12 H 4.666753 3.410212 2.139629 1.089060 2.143192 13 H 2.729997 2.132876 1.088722 2.135896 3.397578 14 H 2.201231 1.086472 2.131332 2.730133 2.675051 15 H 1.093333 2.160286 2.721787 4.081313 4.871729 16 H 1.094240 2.160062 3.398885 4.570060 4.883801 17 H 1.099532 2.144095 3.052211 4.345273 4.944111 18 C 3.156654 2.361003 2.897721 3.172785 2.956044 19 C 3.380894 2.955919 3.148612 3.594105 3.822918 20 O 4.456062 3.735238 3.411632 3.395366 3.655886 21 C 4.974553 3.903162 3.545890 3.036466 2.819283 22 O 6.103781 4.956373 4.398908 3.596934 3.304603 23 C 4.263123 3.097385 3.178978 2.805341 2.160872 24 H 5.034078 3.825995 4.001978 3.444053 2.392027 25 O 3.350874 3.454924 3.775984 4.508999 4.913488 26 H 3.024326 2.546043 3.500436 3.951417 3.624720 6 7 8 9 10 6 C 0.000000 7 O 1.425515 0.000000 8 H 1.945083 0.967677 0.000000 9 H 1.103665 2.091393 2.336810 0.000000 10 H 1.099766 2.110972 2.343517 1.783560 0.000000 11 H 2.176729 2.452771 3.391980 2.699936 3.035550 12 H 2.736394 4.086040 4.669188 2.869431 2.671237 13 H 4.656074 5.731177 6.528815 4.937115 4.784359 14 H 4.110518 4.459998 5.419748 4.586377 4.769757 15 H 6.330549 7.030729 7.948873 6.826078 6.576055 16 H 6.348823 6.701885 7.662456 6.945004 6.772039 17 H 6.431334 7.001829 7.947624 6.764191 6.948630 18 C 4.097653 4.331462 5.206774 5.011784 4.270478 19 C 4.894118 5.375121 6.170243 5.784620 4.779828 20 O 4.394568 5.036675 5.689145 5.284560 3.985892 21 C 3.239845 3.748339 4.341909 4.228778 2.803808 22 O 3.185252 3.712588 4.054845 4.112390 2.401892 23 C 2.924172 3.100754 3.908159 3.948379 3.014014 24 H 2.752814 2.425823 3.197637 3.809379 2.992370 25 O 6.057928 6.561492 7.369314 6.905453 5.939580 26 H 4.799429 4.813214 5.717872 5.678884 5.128771 11 12 13 14 15 11 H 0.000000 12 H 3.078565 0.000000 13 H 3.799434 2.419264 0.000000 14 H 2.064948 3.803275 3.071385 0.000000 15 H 4.816944 4.717896 2.499658 3.099092 0.000000 16 H 4.478432 5.466970 3.706601 2.525645 1.765726 17 H 4.573533 5.161373 3.178349 2.603346 1.778576 18 C 2.907636 3.981073 3.596922 2.484675 3.492288 19 C 4.080194 4.113693 3.419207 3.524972 3.235792 20 O 4.248353 3.577823 3.598485 4.292208 4.231305 21 C 3.473012 3.259418 4.048018 4.148700 5.018974 22 O 4.114375 3.518857 4.840543 5.157702 6.116891 23 C 2.371968 3.477515 3.992096 3.017353 4.615685 24 H 2.372881 4.122159 4.915058 3.457524 5.526322 25 O 5.107957 4.987386 3.785410 4.166394 2.932187 26 H 3.256940 4.872053 4.231622 2.417509 3.562715 16 17 18 19 20 16 H 0.000000 17 H 1.766852 0.000000 18 C 3.072070 4.145267 0.000000 19 C 3.394630 4.467167 1.471066 0.000000 20 O 4.672654 5.483100 2.319459 1.406833 0.000000 21 C 5.188314 5.930492 2.315026 2.279219 1.390850 22 O 6.374752 7.020824 3.493516 3.417565 2.268166 23 C 4.346133 5.153656 1.399113 2.322536 2.328791 24 H 5.022953 5.842420 2.221629 3.320062 3.304444 25 O 3.240433 4.425877 2.439684 1.203136 2.276302 26 H 2.603202 3.936793 1.081612 2.223638 3.318468 21 22 23 24 25 21 C 0.000000 22 O 1.204159 0.000000 23 C 1.487411 2.445542 0.000000 24 H 2.226754 2.822173 1.083111 0.000000 25 O 3.409987 4.477545 3.500827 4.462174 0.000000 26 H 3.335741 4.483346 2.219620 2.688980 2.827183 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977354 -1.804626 -0.281362 2 6 0 -1.487753 -1.671015 -0.138937 3 6 0 -0.869408 -1.478753 1.093229 4 6 0 0.501654 -1.239227 1.233925 5 6 0 1.348577 -1.127972 0.130047 6 6 0 2.803187 -0.799180 0.276620 7 8 0 3.333910 -0.700467 -1.042729 8 1 0 4.272313 -0.480133 -0.957570 9 1 0 3.296428 -1.609798 0.840258 10 1 0 2.913561 0.132150 0.851014 11 1 0 1.120639 -1.717606 -0.754726 12 1 0 0.869718 -0.923337 2.209011 13 1 0 -1.502418 -1.332170 1.966801 14 1 0 -0.899556 -2.100408 -0.945204 15 1 0 -3.509492 -1.228575 0.480459 16 1 0 -3.321548 -1.457313 -1.260272 17 1 0 -3.271401 -2.859895 -0.186954 18 6 0 -0.860468 0.376899 -1.132364 19 6 0 -1.596967 1.281295 -0.235888 20 8 0 -0.654819 1.891924 0.611854 21 6 0 0.625896 1.596984 0.156613 22 8 0 1.600772 2.130285 0.620518 23 6 0 0.507735 0.568450 -0.911350 24 1 0 1.298993 0.474690 -1.645006 25 8 0 -2.769562 1.537301 -0.152117 26 1 0 -1.320243 0.012915 -2.041213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9952001 0.5941274 0.4459229 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 928.3472522499 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999643 0.004162 -0.002926 0.026223 Ang= 3.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.099905427 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 0.000232495 -0.000466368 0.000319777 2 6 0.003673952 -0.001628171 -0.000210476 3 6 -0.000232168 0.000599735 -0.001072318 4 6 -0.000874762 -0.000029153 0.000017901 5 6 0.003318243 0.000752239 -0.003605351 6 6 -0.000895451 0.002504351 -0.001143767 7 8 0.002766698 -0.000330680 0.002550958 8 1 -0.001676756 -0.001505073 0.001300873 9 1 -0.000438247 -0.000042218 0.000957035 10 1 -0.002025334 0.000028323 0.001756025 11 1 0.000106163 -0.000491883 0.001153204 12 1 -0.000005525 -0.000027742 -0.000137119 13 1 0.000017334 -0.000102471 -0.000345781 14 1 -0.000771116 -0.001707777 0.000327845 15 1 0.000264753 -0.000029644 0.000063337 16 1 -0.000432581 0.000139607 -0.000095802 17 1 -0.000143114 -0.000102018 -0.000281632 18 6 -0.003323778 0.001631574 0.000705867 19 6 0.000918561 0.001986335 -0.000654308 20 8 0.000406466 -0.000135052 -0.000086048 21 6 -0.001313861 0.000504261 -0.001128912 22 8 0.000535100 -0.000181089 0.000542308 23 6 -0.000179465 -0.001224288 -0.001167027 24 1 0.000324818 0.000377181 -0.000235640 25 8 0.000022415 0.000756981 0.000196763 26 1 -0.000274839 -0.001276961 0.000272289 ------------------------------------------------------------------- Cartesian Forces: Max 0.003673952 RMS 0.001219584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006659713 RMS 0.001751066 Search for a saddle point. Step number 3 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02267 0.00071 0.00734 0.01073 0.01137 Eigenvalues --- 0.01273 0.01425 0.01603 0.01747 0.02099 Eigenvalues --- 0.02107 0.02191 0.02202 0.02213 0.03253 Eigenvalues --- 0.04065 0.04800 0.05058 0.05940 0.06449 Eigenvalues --- 0.06718 0.07096 0.07133 0.07292 0.07681 Eigenvalues --- 0.09327 0.12138 0.13432 0.13894 0.14550 Eigenvalues --- 0.15244 0.15261 0.15807 0.15869 0.16000 Eigenvalues --- 0.16000 0.16019 0.16380 0.18521 0.20222 Eigenvalues --- 0.21984 0.22196 0.22683 0.24424 0.24648 Eigenvalues --- 0.25001 0.25070 0.32066 0.32125 0.32483 Eigenvalues --- 0.33402 0.33734 0.34322 0.34432 0.34438 Eigenvalues --- 0.34785 0.34920 0.34948 0.35004 0.35211 Eigenvalues --- 0.35612 0.35797 0.40764 0.41933 0.44427 Eigenvalues --- 0.45873 0.46121 0.46320 0.47108 0.53535 Eigenvalues --- 1.03033 1.03315 Eigenvectors required to have negative eigenvalues: D38 D36 D35 D37 D32 1 0.29744 0.27619 0.27382 0.27017 0.26630 D33 D12 D34 D17 D30 1 0.25257 -0.24689 0.24655 -0.24555 0.24506 RFO step: Lambda0=7.876177296D-04 Lambda=-2.58325376D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07674400 RMS(Int)= 0.00210506 Iteration 2 RMS(Cart)= 0.00323126 RMS(Int)= 0.00002973 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00002942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83903 -0.00001 0.00000 -0.00003 -0.00003 2.83900 R2 2.06610 0.00020 0.00000 0.00008 0.00008 2.06618 R3 2.06781 0.00033 0.00000 0.00001 0.00001 2.06782 R4 2.07781 -0.00001 0.00000 0.00023 0.00023 2.07805 R5 2.63042 -0.00255 0.00000 -0.00254 -0.00254 2.62788 R6 2.05313 0.00018 0.00000 -0.00005 -0.00005 2.05309 R7 2.64358 0.00088 0.00000 0.00618 0.00618 2.64975 R8 2.05739 0.00020 0.00000 0.00042 0.00042 2.05780 R9 2.63764 0.00180 0.00000 0.00264 0.00264 2.64028 R10 2.05802 -0.00006 0.00000 -0.00034 -0.00034 2.05769 R11 2.83174 0.00518 0.00000 0.02091 0.02091 2.85265 R12 2.05490 -0.00067 0.00000 -0.00300 -0.00300 2.05190 R13 4.08346 -0.00044 0.00000 0.00618 0.00618 4.08963 R14 2.69383 0.00039 0.00000 0.00208 0.00208 2.69591 R15 2.08562 0.00021 0.00000 0.00074 0.00074 2.08636 R16 2.07826 -0.00087 0.00000 -0.00131 -0.00131 2.07694 R17 1.82864 0.00148 0.00000 0.00387 0.00387 1.83251 R18 2.77991 -0.00077 0.00000 -0.00106 -0.00105 2.77886 R19 2.64394 -0.00094 0.00000 -0.00381 -0.00380 2.64014 R20 2.04395 -0.00019 0.00000 0.00004 0.00004 2.04399 R21 2.65853 0.00072 0.00000 0.00178 0.00178 2.66031 R22 2.27360 -0.00038 0.00000 0.00023 0.00023 2.27382 R23 2.62833 0.00091 0.00000 -0.00117 -0.00119 2.62714 R24 2.27553 0.00072 0.00000 0.00098 0.00098 2.27651 R25 2.81080 -0.00099 0.00000 -0.00165 -0.00166 2.80914 R26 2.04678 -0.00037 0.00000 -0.00084 -0.00084 2.04594 A1 1.94945 -0.00023 0.00000 0.00008 0.00008 1.94953 A2 1.94815 -0.00007 0.00000 0.00013 0.00013 1.94829 A3 1.92024 0.00043 0.00000 0.00028 0.00028 1.92052 A4 1.87866 0.00023 0.00000 0.00043 0.00043 1.87909 A5 1.89197 -0.00007 0.00000 -0.00042 -0.00042 1.89155 A6 1.87268 -0.00030 0.00000 -0.00056 -0.00056 1.87212 A7 2.13727 -0.00006 0.00000 0.00055 0.00052 2.13779 A8 2.01672 0.00010 0.00000 0.00113 0.00109 2.01781 A9 2.06122 0.00030 0.00000 0.00334 0.00331 2.06453 A10 2.15084 0.00117 0.00000 0.00850 0.00846 2.15930 A11 2.06075 -0.00142 0.00000 -0.00532 -0.00537 2.05538 A12 2.05567 -0.00015 0.00000 -0.00037 -0.00041 2.05526 A13 2.12798 0.00499 0.00000 0.01242 0.01236 2.14034 A14 2.06116 -0.00362 0.00000 -0.00505 -0.00511 2.05605 A15 2.07135 -0.00156 0.00000 -0.00346 -0.00352 2.06783 A16 2.12838 -0.00148 0.00000 0.00850 0.00850 2.13688 A17 2.06358 0.00237 0.00000 0.00300 0.00301 2.06659 A18 1.77993 -0.00269 0.00000 -0.00489 -0.00491 1.77502 A19 1.98454 -0.00087 0.00000 -0.01154 -0.01153 1.97301 A20 1.82617 0.00556 0.00000 0.00297 0.00297 1.82915 A21 1.52278 -0.00274 0.00000 0.00071 0.00073 1.52351 A22 1.86091 0.00428 0.00000 0.01710 0.01708 1.87799 A23 1.89929 0.00018 0.00000 0.00062 0.00069 1.89999 A24 1.91168 0.00052 0.00000 0.00779 0.00776 1.91944 A25 1.93600 -0.00147 0.00000 -0.01922 -0.01925 1.91675 A26 1.96859 -0.00340 0.00000 -0.00610 -0.00627 1.96232 A27 1.88642 0.00003 0.00000 0.00038 0.00030 1.88671 A28 1.87063 0.00335 0.00000 0.02738 0.02738 1.89800 A29 1.88511 0.00007 0.00000 0.00054 0.00053 1.88564 A30 2.10149 0.00029 0.00000 0.00287 0.00280 2.10429 A31 2.20744 -0.00009 0.00000 0.00357 0.00351 2.21095 A32 1.87421 -0.00029 0.00000 0.00001 0.00001 1.87422 A33 2.29321 -0.00024 0.00000 0.00074 0.00072 2.29393 A34 2.11575 0.00052 0.00000 -0.00079 -0.00081 2.11494 A35 1.90433 0.00013 0.00000 -0.00161 -0.00161 1.90272 A36 2.12406 0.00020 0.00000 0.00100 0.00100 2.12506 A37 1.88441 -0.00089 0.00000 0.00113 0.00113 1.88554 A38 2.27467 0.00068 0.00000 -0.00213 -0.00213 2.27254 A39 1.92748 -0.00201 0.00000 -0.00525 -0.00525 1.92224 A40 1.73749 -0.00055 0.00000 0.00109 0.00109 1.73858 A41 1.54501 0.00184 0.00000 -0.00370 -0.00370 1.54131 A42 1.86061 0.00105 0.00000 0.00044 0.00045 1.86106 A43 2.20875 -0.00138 0.00000 0.00274 0.00272 2.21146 A44 2.08079 0.00066 0.00000 0.00137 0.00135 2.08214 D1 0.54178 -0.00050 0.00000 -0.01095 -0.01095 0.53083 D2 -2.99553 0.00052 0.00000 0.00376 0.00376 -2.99178 D3 2.64601 -0.00041 0.00000 -0.01025 -0.01024 2.63577 D4 -0.89130 0.00061 0.00000 0.00446 0.00446 -0.88684 D5 -1.56022 -0.00055 0.00000 -0.01067 -0.01067 -1.57089 D6 1.18565 0.00047 0.00000 0.00404 0.00404 1.18969 D7 -3.04375 0.00128 0.00000 -0.02342 -0.02340 -3.06715 D8 -0.09749 -0.00115 0.00000 -0.00647 -0.00647 -0.10396 D9 0.50309 0.00028 0.00000 -0.03799 -0.03798 0.46511 D10 -2.83384 -0.00214 0.00000 -0.02104 -0.02105 -2.85489 D11 0.04081 -0.00358 0.00000 -0.00520 -0.00518 0.03563 D12 2.95201 -0.00476 0.00000 0.01378 0.01379 2.96579 D13 -2.90598 -0.00103 0.00000 -0.02158 -0.02159 -2.92757 D14 0.00522 -0.00221 0.00000 -0.00260 -0.00262 0.00260 D15 3.08364 -0.00240 0.00000 0.02529 0.02528 3.10892 D16 -0.56816 -0.00258 0.00000 0.02188 0.02190 -0.54626 D17 1.06094 -0.00666 0.00000 0.02075 0.02076 1.08170 D18 0.17374 -0.00097 0.00000 0.00639 0.00637 0.18011 D19 2.80512 -0.00114 0.00000 0.00299 0.00299 2.80811 D20 -1.84896 -0.00522 0.00000 0.00186 0.00185 -1.84711 D21 -3.09069 0.00102 0.00000 0.09044 0.09040 -3.00029 D22 1.10326 0.00027 0.00000 0.10328 0.10326 1.20653 D23 -0.95555 -0.00018 0.00000 0.09798 0.09801 -0.85754 D24 0.54008 0.00031 0.00000 0.09013 0.09009 0.63018 D25 -1.54915 -0.00045 0.00000 0.10296 0.10296 -1.44619 D26 2.67523 -0.00089 0.00000 0.09766 0.09770 2.77293 D27 -1.09120 0.00112 0.00000 0.09129 0.09127 -0.99994 D28 3.10275 0.00036 0.00000 0.10412 0.10413 -3.07630 D29 1.04394 -0.00008 0.00000 0.09883 0.09888 1.14282 D30 -0.92476 -0.00288 0.00000 -0.07580 -0.07580 -1.00056 D31 1.02715 -0.00262 0.00000 -0.07653 -0.07653 0.95063 D32 3.11102 -0.00166 0.00000 -0.07573 -0.07574 3.03528 D33 3.12592 -0.00248 0.00000 -0.08444 -0.08443 3.04149 D34 -1.20535 -0.00223 0.00000 -0.08516 -0.08515 -1.29050 D35 0.87852 -0.00127 0.00000 -0.08436 -0.08437 0.79415 D36 1.13984 -0.00120 0.00000 -0.07286 -0.07286 1.06698 D37 3.09176 -0.00095 0.00000 -0.07359 -0.07359 3.01817 D38 -1.10756 0.00001 0.00000 -0.07279 -0.07280 -1.18036 D39 3.13276 -0.00081 0.00000 -0.09673 -0.09670 3.03606 D40 -1.08511 0.00114 0.00000 -0.09628 -0.09642 -1.18152 D41 1.03386 -0.00228 0.00000 -0.11404 -0.11394 0.91993 D42 -0.11199 0.00081 0.00000 0.00126 0.00126 -0.11073 D43 3.02406 0.00061 0.00000 -0.00762 -0.00762 3.01644 D44 -2.83978 0.00027 0.00000 -0.01480 -0.01480 -2.85459 D45 0.29626 0.00006 0.00000 -0.02367 -0.02368 0.27259 D46 1.88548 -0.00170 0.00000 -0.00033 -0.00033 1.88514 D47 0.01428 -0.00071 0.00000 0.00045 0.00045 0.01473 D48 -2.58249 -0.00168 0.00000 -0.00833 -0.00835 -2.59084 D49 -1.70202 -0.00099 0.00000 0.01669 0.01670 -1.68532 D50 2.70997 -0.00000 0.00000 0.01747 0.01748 2.72745 D51 0.11320 -0.00098 0.00000 0.00869 0.00868 0.12188 D52 0.17042 -0.00057 0.00000 -0.00272 -0.00272 0.16771 D53 -2.96630 -0.00039 0.00000 0.00506 0.00505 -2.96125 D54 2.98853 0.00100 0.00000 0.00316 0.00316 2.99169 D55 -0.16225 0.00019 0.00000 0.00292 0.00292 -0.15934 D56 -1.91423 0.00244 0.00000 0.00327 0.00327 -1.91096 D57 0.08965 0.00036 0.00000 -0.00188 -0.00188 0.08777 D58 2.73396 0.00047 0.00000 0.00668 0.00667 2.74064 D59 1.21711 0.00152 0.00000 0.00302 0.00302 1.22013 D60 -3.06221 -0.00056 0.00000 -0.00212 -0.00213 -3.06433 D61 -0.41789 -0.00044 0.00000 0.00643 0.00643 -0.41146 Item Value Threshold Converged? Maximum Force 0.006660 0.000450 NO RMS Force 0.001751 0.000300 NO Maximum Displacement 0.294904 0.001800 NO RMS Displacement 0.076963 0.001200 NO Predicted change in Energy=-1.075930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017851 0.059119 -0.013808 2 6 0 0.011888 0.015462 1.487878 3 6 0 1.181876 -0.016861 2.238801 4 6 0 1.207434 -0.144508 3.634935 5 6 0 0.047364 -0.293391 4.399250 6 6 0 0.082490 -0.471773 5.897818 7 8 0 -1.242447 -0.781544 6.326555 8 1 0 -1.222295 -0.993792 7.272552 9 1 0 0.414883 0.473188 6.362042 10 1 0 0.804178 -1.256208 6.165745 11 1 0 -0.866241 0.177037 4.048498 12 1 0 2.169672 -0.327292 4.110700 13 1 0 2.125699 -0.109769 1.703671 14 1 0 -0.896115 0.374189 1.964547 15 1 0 0.890909 -0.451119 -0.429620 16 1 0 -0.874733 -0.413743 -0.434599 17 1 0 0.028483 1.102678 -0.360379 18 6 0 -0.945646 -2.068768 2.259371 19 6 0 0.080714 -2.884917 1.593873 20 8 0 0.971726 -3.332598 2.587606 21 6 0 0.444322 -3.031140 3.838081 22 8 0 0.943234 -3.445484 4.853293 23 6 0 -0.742890 -2.159032 3.638734 24 1 0 -1.502586 -2.114126 4.408808 25 8 0 0.228032 -3.193623 0.440260 26 1 0 -1.874771 -1.836286 1.756766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502333 0.000000 3 C 2.536726 1.390613 0.000000 4 C 3.843162 2.462676 1.402190 0.000000 5 C 4.427213 2.927923 2.455835 1.397177 0.000000 6 C 5.935769 4.437336 3.847596 2.548183 1.509556 7 O 6.518840 5.061756 4.813711 3.694935 2.369897 8 H 7.465764 6.000355 5.663310 4.456133 3.218456 9 H 6.401606 4.912168 4.222504 2.906338 2.138988 10 H 6.366732 4.911956 4.135157 2.793473 2.149486 11 H 4.159069 2.711825 2.739960 2.138820 1.085819 12 H 4.668106 3.413606 2.139184 1.088882 2.142102 13 H 2.724203 2.128485 1.088943 2.138737 3.408715 14 H 2.201930 1.086448 2.132178 2.735719 2.695105 15 H 1.093376 2.160364 2.719138 4.088374 4.904531 16 H 1.094244 2.160146 3.396208 4.579193 4.922483 17 H 1.099655 2.144380 3.056047 4.348325 4.960184 18 C 3.259382 2.419935 2.955858 3.198547 2.952476 19 C 3.354987 2.903131 3.139146 3.597954 3.819327 20 O 4.379609 3.652423 3.340650 3.363981 3.656949 21 C 4.956675 3.871981 3.491069 2.992699 2.822721 22 O 6.068546 4.916459 4.318330 3.528546 3.308237 23 C 4.340505 3.150285 3.202098 2.803940 2.164140 24 H 5.156962 3.919261 4.039033 3.438383 2.391132 25 O 3.291001 3.382669 3.773114 4.523525 4.910966 26 H 3.210843 2.657208 3.589674 3.986178 3.613565 6 7 8 9 10 6 C 0.000000 7 O 1.426616 0.000000 8 H 1.965925 0.969724 0.000000 9 H 1.104056 2.079028 2.379372 0.000000 10 H 1.099071 2.107093 2.323893 1.783506 0.000000 11 H 2.177390 2.499990 3.448498 2.661103 3.054051 12 H 2.751544 4.093765 4.684760 2.964556 2.636412 13 H 4.679382 5.759058 6.557667 4.996714 4.792791 14 H 4.140524 4.525790 5.491146 4.589824 4.816561 15 H 6.378905 7.092692 8.005221 6.870780 6.644887 16 H 6.404619 6.781128 7.736758 6.974532 6.862436 17 H 6.453436 7.062622 8.013817 6.762877 6.982574 18 C 4.104358 4.276332 5.134597 5.014428 4.356822 19 C 4.934289 5.345392 6.125486 5.841573 4.906945 20 O 4.464590 5.038866 5.677363 5.388919 4.140356 21 C 3.305117 3.754780 4.327122 4.318745 2.949220 22 O 3.267242 3.747570 4.068553 4.232195 2.556325 23 C 2.937951 3.061276 3.846069 3.960483 3.097466 24 H 2.725242 2.349723 3.087837 3.766432 3.023907 25 O 6.100376 6.529081 7.322767 6.967634 6.071796 26 H 4.779234 4.732366 5.617776 5.637797 5.191566 11 12 13 14 15 11 H 0.000000 12 H 3.078146 0.000000 13 H 3.812109 2.417237 0.000000 14 H 2.093469 3.807505 3.071422 0.000000 15 H 4.851360 4.718587 2.488405 3.099455 0.000000 16 H 4.521864 5.471345 3.696917 2.525311 1.766044 17 H 4.592988 5.159461 3.182554 2.605927 1.778443 18 C 2.872442 4.020617 3.685056 2.461181 3.635985 19 C 4.037013 4.152061 3.448981 3.422480 3.267156 20 O 4.222542 3.575856 3.535480 4.197297 4.172901 21 C 3.471923 3.218998 3.989629 4.111346 5.006917 22 O 4.128505 3.432013 4.737651 5.130103 6.072736 23 C 2.374941 3.472900 4.021536 3.040327 4.705078 24 H 2.405034 4.094768 4.949714 3.540329 5.648432 25 O 5.057486 5.045587 3.835037 4.039362 2.952529 26 H 3.212887 4.916867 4.357459 2.426343 3.787869 16 17 18 19 20 16 H 0.000000 17 H 1.766591 0.000000 18 C 3.162532 4.227302 0.000000 19 C 3.336806 4.441030 1.470511 0.000000 20 O 4.589428 5.408512 2.319768 1.407774 0.000000 21 C 5.181357 5.906644 2.313114 2.278171 1.390223 22 O 6.360681 6.978891 3.491654 3.417893 2.268676 23 C 4.433448 5.217918 1.397104 2.320924 2.328526 24 H 5.171469 5.952910 2.220882 3.320364 3.305097 25 O 3.115959 4.374820 2.439669 1.203256 2.276728 26 H 2.797460 4.091722 1.081635 2.224879 3.321415 21 22 23 24 25 21 C 0.000000 22 O 1.204678 0.000000 23 C 1.486534 2.443998 0.000000 24 H 2.226453 2.819950 1.082667 0.000000 25 O 3.408573 4.477701 3.499043 4.462031 0.000000 26 H 3.337326 4.485438 2.219713 2.692405 2.827956 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.006254 -1.786587 -0.234054 2 6 0 -1.514559 -1.641376 -0.130303 3 6 0 -0.863536 -1.471303 1.086680 4 6 0 0.515405 -1.247373 1.207150 5 6 0 1.359744 -1.133285 0.099821 6 6 0 2.836673 -0.851196 0.233499 7 8 0 3.350430 -0.612110 -1.075747 8 1 0 4.276744 -0.335052 -1.001269 9 1 0 3.330444 -1.735096 0.673785 10 1 0 2.996533 0.001031 0.908858 11 1 0 1.113418 -1.692977 -0.797437 12 1 0 0.900045 -0.961747 2.184971 13 1 0 -1.477508 -1.345272 1.977159 14 1 0 -0.945125 -2.033196 -0.968510 15 1 0 -3.521741 -1.242475 0.561990 16 1 0 -3.382498 -1.410990 -1.190473 17 1 0 -3.287111 -2.847646 -0.166869 18 6 0 -0.799483 0.413740 -1.189195 19 6 0 -1.594674 1.256586 -0.283831 20 8 0 -0.705461 1.835737 0.641216 21 6 0 0.599642 1.581803 0.235085 22 8 0 1.543798 2.100161 0.774645 23 6 0 0.550856 0.612481 -0.890888 24 1 0 1.380782 0.563861 -1.584450 25 8 0 -2.773324 1.496127 -0.248783 26 1 0 -1.210401 0.079297 -2.132184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0038093 0.5856985 0.4475687 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 927.3857127181 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009587 0.002433 -0.002296 Ang= -1.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.100521625 A.U. after 13 cycles NFock= 13 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 -0.000383766 -0.002284179 0.000754112 2 6 0.003765156 0.003244289 0.002438623 3 6 -0.003321039 0.000021803 -0.002949070 4 6 -0.002800295 0.000366772 0.003621870 5 6 0.003948729 0.001652976 0.001192507 6 6 -0.000179964 0.002139271 -0.000816378 7 8 0.000078186 -0.000879293 -0.000310540 8 1 0.001384969 -0.000022089 -0.001233827 9 1 0.000962941 -0.000243614 -0.000361965 10 1 -0.001369357 -0.000480401 0.000172247 11 1 -0.000854070 -0.000153229 -0.000146024 12 1 -0.000033527 -0.000576204 -0.000072473 13 1 0.000041206 -0.000471246 0.000242889 14 1 -0.000110347 -0.000786976 0.000128116 15 1 0.000246016 -0.000009742 -0.000009561 16 1 -0.000256581 -0.000196702 -0.000030995 17 1 -0.000154980 -0.000036230 0.000135635 18 6 -0.000284696 -0.003617400 0.002156470 19 6 -0.000769235 0.001240376 -0.000781487 20 8 0.000164882 0.000017943 0.000891474 21 6 0.001356889 -0.000717708 0.000288543 22 8 -0.000304712 0.000519097 -0.000223188 23 6 -0.001870594 -0.001278580 -0.004899583 24 1 0.000130760 0.001206037 0.000087111 25 8 0.000213052 0.000457947 -0.000077627 26 1 0.000400376 0.000887082 -0.000196880 ------------------------------------------------------------------- Cartesian Forces: Max 0.004899583 RMS 0.001469111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004902241 RMS 0.001137687 Search for a saddle point. Step number 4 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02484 -0.00508 0.00737 0.01065 0.01116 Eigenvalues --- 0.01274 0.01425 0.01675 0.01748 0.02097 Eigenvalues --- 0.02122 0.02193 0.02212 0.02617 0.03273 Eigenvalues --- 0.04062 0.05006 0.05114 0.05944 0.06594 Eigenvalues --- 0.06756 0.07096 0.07175 0.07295 0.07682 Eigenvalues --- 0.09377 0.12187 0.13442 0.13960 0.14559 Eigenvalues --- 0.15245 0.15261 0.15805 0.15867 0.16000 Eigenvalues --- 0.16000 0.16019 0.16423 0.18526 0.20493 Eigenvalues --- 0.22156 0.22261 0.22769 0.24305 0.24654 Eigenvalues --- 0.25004 0.25070 0.32065 0.32130 0.32441 Eigenvalues --- 0.33402 0.33734 0.34323 0.34431 0.34440 Eigenvalues --- 0.34790 0.34920 0.34948 0.35007 0.35211 Eigenvalues --- 0.35612 0.35797 0.40782 0.41953 0.44428 Eigenvalues --- 0.45873 0.46246 0.46326 0.47224 0.53540 Eigenvalues --- 1.03035 1.03315 Eigenvectors required to have negative eigenvalues: D38 D36 D35 D37 D32 1 -0.27928 -0.25969 -0.25427 -0.25230 -0.24591 D12 D33 D17 D34 D30 1 0.23765 -0.23468 0.23458 -0.22729 -0.22632 RFO step: Lambda0=2.986639519D-04 Lambda=-5.86986325D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13529619 RMS(Int)= 0.00867926 Iteration 2 RMS(Cart)= 0.01576306 RMS(Int)= 0.00053889 Iteration 3 RMS(Cart)= 0.00020038 RMS(Int)= 0.00053176 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83900 -0.00093 0.00000 -0.00688 -0.00688 2.83211 R2 2.06618 0.00020 0.00000 0.00095 0.00095 2.06713 R3 2.06782 0.00031 0.00000 0.00115 0.00115 2.06897 R4 2.07805 -0.00008 0.00000 -0.00021 -0.00021 2.07783 R5 2.62788 -0.00446 0.00000 -0.02076 -0.02076 2.60712 R6 2.05309 -0.00011 0.00000 -0.00134 -0.00134 2.05174 R7 2.64975 -0.00075 0.00000 0.00248 0.00248 2.65224 R8 2.05780 -0.00004 0.00000 -0.00030 -0.00030 2.05750 R9 2.64028 -0.00490 0.00000 -0.02597 -0.02597 2.61431 R10 2.05769 0.00004 0.00000 -0.00004 -0.00004 2.05765 R11 2.85265 -0.00257 0.00000 -0.00804 -0.00804 2.84461 R12 2.05190 0.00070 0.00000 0.00263 0.00263 2.05453 R13 4.08963 0.00243 0.00000 0.09721 0.09721 4.18684 R14 2.69591 -0.00163 0.00000 -0.00745 -0.00745 2.68847 R15 2.08636 -0.00007 0.00000 -0.00014 -0.00014 2.08623 R16 2.07694 -0.00051 0.00000 -0.00286 -0.00286 2.07409 R17 1.83251 -0.00117 0.00000 -0.00283 -0.00283 1.82968 R18 2.77886 -0.00084 0.00000 -0.00565 -0.00545 2.77342 R19 2.64014 -0.00186 0.00000 -0.01350 -0.01328 2.62687 R20 2.04399 -0.00006 0.00000 0.00020 0.00020 2.04420 R21 2.66031 0.00084 0.00000 0.00549 0.00539 2.66570 R22 2.27382 -0.00002 0.00000 0.00065 0.00065 2.27447 R23 2.62714 -0.00032 0.00000 -0.00437 -0.00462 2.62252 R24 2.27651 -0.00049 0.00000 -0.00056 -0.00056 2.27595 R25 2.80914 0.00064 0.00000 0.00551 0.00544 2.81458 R26 2.04594 0.00002 0.00000 0.00006 0.00006 2.04601 A1 1.94953 -0.00003 0.00000 0.00119 0.00119 1.95072 A2 1.94829 -0.00010 0.00000 -0.00084 -0.00085 1.94744 A3 1.92052 -0.00015 0.00000 -0.00454 -0.00454 1.91598 A4 1.87909 0.00011 0.00000 0.00094 0.00094 1.88004 A5 1.89155 0.00011 0.00000 0.00146 0.00146 1.89301 A6 1.87212 0.00007 0.00000 0.00201 0.00200 1.87412 A7 2.13779 0.00122 0.00000 0.02218 0.01906 2.15685 A8 2.01781 -0.00000 0.00000 0.01551 0.01237 2.03018 A9 2.06453 -0.00064 0.00000 0.01045 0.00724 2.07177 A10 2.15930 -0.00339 0.00000 -0.03143 -0.03153 2.12776 A11 2.05538 0.00190 0.00000 0.01944 0.01933 2.07471 A12 2.05526 0.00120 0.00000 0.00814 0.00805 2.06331 A13 2.14034 -0.00373 0.00000 -0.04806 -0.04841 2.09193 A14 2.05605 0.00159 0.00000 0.02346 0.02308 2.07913 A15 2.06783 0.00182 0.00000 0.01613 0.01579 2.08362 A16 2.13688 -0.00041 0.00000 0.00891 0.00857 2.14545 A17 2.06659 0.00044 0.00000 -0.00634 -0.00632 2.06027 A18 1.77502 -0.00205 0.00000 -0.03119 -0.03118 1.74385 A19 1.97301 0.00020 0.00000 0.00863 0.00860 1.98161 A20 1.82915 0.00232 0.00000 -0.00541 -0.00537 1.82377 A21 1.52351 -0.00061 0.00000 0.01629 0.01626 1.53977 A22 1.87799 -0.00017 0.00000 0.00267 0.00262 1.88061 A23 1.89999 0.00000 0.00000 0.00397 0.00393 1.90391 A24 1.91944 0.00021 0.00000 -0.00178 -0.00182 1.91762 A25 1.91675 0.00102 0.00000 0.00962 0.00959 1.92634 A26 1.96232 -0.00106 0.00000 -0.01828 -0.01829 1.94403 A27 1.88671 0.00003 0.00000 0.00439 0.00442 1.89113 A28 1.89800 -0.00247 0.00000 -0.01854 -0.01854 1.87946 A29 1.88564 0.00073 0.00000 0.00886 0.00837 1.89401 A30 2.10429 -0.00020 0.00000 0.00831 0.00668 2.11098 A31 2.21095 -0.00009 0.00000 0.01643 0.01501 2.22596 A32 1.87422 -0.00035 0.00000 -0.00354 -0.00323 1.87100 A33 2.29393 0.00008 0.00000 0.00356 0.00330 2.29723 A34 2.11494 0.00027 0.00000 0.00024 -0.00001 2.11493 A35 1.90272 -0.00011 0.00000 -0.00223 -0.00231 1.90042 A36 2.12506 0.00055 0.00000 0.00540 0.00540 2.13046 A37 1.88554 -0.00034 0.00000 0.00263 0.00260 1.88814 A38 2.27254 -0.00022 0.00000 -0.00807 -0.00807 2.26447 A39 1.92224 0.00072 0.00000 0.01780 0.01777 1.94001 A40 1.73858 -0.00091 0.00000 -0.01146 -0.01158 1.72700 A41 1.54131 -0.00029 0.00000 -0.03277 -0.03275 1.50856 A42 1.86106 0.00009 0.00000 -0.00468 -0.00443 1.85663 A43 2.21146 -0.00014 0.00000 0.01919 0.01913 2.23059 A44 2.08214 0.00028 0.00000 0.00023 -0.00033 2.08181 D1 0.53083 -0.00087 0.00000 -0.09633 -0.09654 0.43429 D2 -2.99178 0.00064 0.00000 0.04517 0.04538 -2.94639 D3 2.63577 -0.00082 0.00000 -0.09487 -0.09509 2.54068 D4 -0.88684 0.00070 0.00000 0.04662 0.04683 -0.84001 D5 -1.57089 -0.00089 0.00000 -0.09588 -0.09609 -1.66698 D6 1.18969 0.00062 0.00000 0.04562 0.04583 1.23552 D7 -3.06715 0.00276 0.00000 0.15015 0.15020 -2.91695 D8 -0.10396 0.00100 0.00000 0.12565 0.12561 0.02165 D9 0.46511 0.00106 0.00000 0.00393 0.00397 0.46907 D10 -2.85489 -0.00070 0.00000 -0.02057 -0.02062 -2.87551 D11 0.03563 -0.00026 0.00000 0.09680 0.09690 0.13253 D12 2.96579 -0.00176 0.00000 0.05258 0.05258 3.01838 D13 -2.92757 0.00144 0.00000 0.12023 0.12022 -2.80735 D14 0.00260 -0.00007 0.00000 0.07601 0.07591 0.07850 D15 3.10892 -0.00151 0.00000 0.01809 0.01817 3.12710 D16 -0.54626 -0.00092 0.00000 0.04541 0.04538 -0.50088 D17 1.08170 -0.00266 0.00000 0.04556 0.04568 1.12738 D18 0.18011 0.00003 0.00000 0.06183 0.06179 0.24190 D19 2.80811 0.00062 0.00000 0.08914 0.08900 2.89711 D20 -1.84711 -0.00111 0.00000 0.08929 0.08929 -1.75782 D21 -3.00029 0.00126 0.00000 0.18734 0.18743 -2.81286 D22 1.20653 0.00014 0.00000 0.17217 0.17225 1.37878 D23 -0.85754 -0.00002 0.00000 0.16551 0.16560 -0.69194 D24 0.63018 0.00063 0.00000 0.16536 0.16531 0.79549 D25 -1.44619 -0.00049 0.00000 0.15019 0.15013 -1.29606 D26 2.77293 -0.00065 0.00000 0.14353 0.14348 2.91641 D27 -0.99994 0.00023 0.00000 0.14692 0.14689 -0.85304 D28 -3.07630 -0.00089 0.00000 0.13175 0.13171 -2.94459 D29 1.14282 -0.00106 0.00000 0.12509 0.12506 1.26788 D30 -1.00056 -0.00018 0.00000 -0.10103 -0.10098 -1.10154 D31 0.95063 -0.00026 0.00000 -0.10569 -0.10559 0.84504 D32 3.03528 -0.00008 0.00000 -0.11199 -0.11167 2.92361 D33 3.04149 0.00022 0.00000 -0.09296 -0.09318 2.94832 D34 -1.29050 0.00014 0.00000 -0.09762 -0.09779 -1.38829 D35 0.79415 0.00032 0.00000 -0.10392 -0.10387 0.69028 D36 1.06698 0.00003 0.00000 -0.10592 -0.10607 0.96092 D37 3.01817 -0.00005 0.00000 -0.11058 -0.11068 2.90750 D38 -1.18036 0.00013 0.00000 -0.11688 -0.11676 -1.29712 D39 3.03606 -0.00062 0.00000 -0.18045 -0.18045 2.85562 D40 -1.18152 -0.00015 0.00000 -0.16880 -0.16876 -1.35028 D41 0.91993 -0.00011 0.00000 -0.16867 -0.16872 0.75121 D42 -0.11073 0.00040 0.00000 -0.00017 -0.00017 -0.11090 D43 3.01644 0.00071 0.00000 0.02183 0.02182 3.03826 D44 -2.85459 -0.00062 0.00000 -0.08080 -0.08069 -2.93528 D45 0.27259 -0.00031 0.00000 -0.05880 -0.05870 0.21388 D46 1.88514 -0.00107 0.00000 -0.00320 -0.00336 1.88178 D47 0.01473 -0.00038 0.00000 0.00459 0.00455 0.01928 D48 -2.59084 -0.00093 0.00000 -0.02205 -0.02227 -2.61312 D49 -1.68532 0.00001 0.00000 0.08120 0.08139 -1.60393 D50 2.72745 0.00070 0.00000 0.08899 0.08931 2.81676 D51 0.12188 0.00015 0.00000 0.06234 0.06249 0.18436 D52 0.16771 -0.00024 0.00000 -0.00496 -0.00493 0.16278 D53 -2.96125 -0.00051 0.00000 -0.02428 -0.02418 -2.98543 D54 2.99169 0.00029 0.00000 0.01245 0.01249 3.00418 D55 -0.15934 0.00001 0.00000 0.00727 0.00725 -0.15209 D56 -1.91096 -0.00016 0.00000 -0.02026 -0.02025 -1.93121 D57 0.08777 0.00029 0.00000 -0.00697 -0.00694 0.08083 D58 2.74064 0.00064 0.00000 0.02441 0.02443 2.76507 D59 1.22013 -0.00047 0.00000 -0.02592 -0.02592 1.19421 D60 -3.06433 -0.00002 0.00000 -0.01263 -0.01261 -3.07694 D61 -0.41146 0.00034 0.00000 0.01875 0.01876 -0.39270 Item Value Threshold Converged? Maximum Force 0.004902 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.507784 0.001800 NO RMS Displacement 0.136633 0.001200 NO Predicted change in Energy=-3.290670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048553 0.002995 0.090795 2 6 0 0.067084 0.148071 1.577958 3 6 0 1.240584 -0.052230 2.275204 4 6 0 1.261910 -0.169495 3.673637 5 6 0 0.072799 -0.242368 4.376913 6 6 0 0.015265 -0.387227 5.874124 7 8 0 -1.280943 -0.864936 6.214190 8 1 0 -1.241355 -1.203104 7.120577 9 1 0 0.196186 0.597490 6.339294 10 1 0 0.797955 -1.078302 6.212426 11 1 0 -0.801934 0.245470 3.953969 12 1 0 2.192817 -0.441771 4.168505 13 1 0 2.142516 -0.311242 1.723042 14 1 0 -0.759258 0.642897 2.079087 15 1 0 0.714811 -0.669136 -0.311802 16 1 0 -1.027307 -0.391919 -0.200387 17 1 0 0.064948 0.985875 -0.388848 18 6 0 -0.952270 -2.094484 2.236135 19 6 0 0.071416 -2.883375 1.540685 20 8 0 1.007573 -3.299477 2.510394 21 6 0 0.512339 -2.998068 3.771278 22 8 0 1.055056 -3.374852 4.778267 23 6 0 -0.710776 -2.164936 3.603261 24 1 0 -1.433306 -2.116746 4.408163 25 8 0 0.201881 -3.179328 0.381357 26 1 0 -1.876407 -1.824100 1.743153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498690 0.000000 3 C 2.537038 1.379629 0.000000 4 C 3.818877 2.433173 1.403504 0.000000 5 C 4.294850 2.826061 2.411857 1.383434 0.000000 6 C 5.796830 4.329697 3.816525 2.538439 1.505303 7 O 6.306192 4.933356 4.747021 3.661168 2.365544 8 H 7.231547 5.853059 5.564366 4.383614 3.190252 9 H 6.281485 4.784241 4.246143 2.971491 2.138113 10 H 6.273766 4.849377 4.092733 2.736171 2.143302 11 H 3.943411 2.531819 2.660594 2.123731 1.087210 12 H 4.674320 3.402586 2.154781 1.088860 2.139549 13 H 2.750229 2.130596 1.088784 2.144850 3.366229 14 H 2.206328 1.085737 2.126272 2.699573 2.599234 15 H 1.093878 2.158372 2.711016 4.053724 4.751668 16 H 1.094853 2.156801 3.374503 4.505336 4.710018 17 H 1.099542 2.137814 3.091432 4.389919 4.921496 18 C 3.133465 2.549771 2.996821 3.267199 3.010653 19 C 3.232291 3.031678 3.149897 3.651288 3.875449 20 O 4.228023 3.693175 3.264080 3.348822 3.701838 21 C 4.781938 3.860971 3.383274 2.927835 2.855498 22 O 5.882193 4.860972 4.164080 3.396661 3.307320 23 C 4.180417 3.171265 3.167818 2.806818 2.215580 24 H 5.005048 3.923089 3.995176 3.405217 2.404708 25 O 3.205358 3.538588 3.800566 4.584961 4.960530 26 H 3.067509 2.773789 3.624670 4.039000 3.638403 6 7 8 9 10 6 C 0.000000 7 O 1.422676 0.000000 8 H 1.948946 0.968226 0.000000 9 H 1.103985 2.082367 2.432912 0.000000 10 H 1.097559 2.089820 2.235866 1.785077 0.000000 11 H 2.180623 2.563406 3.509823 2.609585 3.068003 12 H 2.766558 4.053505 4.592155 3.127127 2.555077 13 H 4.665025 5.674245 6.432680 5.091540 4.748767 14 H 4.007911 4.432245 5.390432 4.366268 4.740457 15 H 6.231735 6.827147 7.704022 6.790463 6.537574 16 H 6.163333 6.436993 7.368877 6.726313 6.702751 17 H 6.411919 6.988350 7.930291 6.740620 6.955210 18 C 4.133500 4.176690 4.973520 5.039999 4.461704 19 C 5.001260 5.267316 5.973430 5.929472 5.060762 20 O 4.558569 4.988225 5.541321 5.523149 4.322337 21 C 3.389032 3.705932 4.185109 4.429751 3.118699 22 O 3.347831 3.717317 3.934006 4.353615 2.719753 23 C 2.973921 2.971874 3.684853 3.992424 3.203870 24 H 2.690471 2.202719 2.868584 3.708313 3.051599 25 O 6.164507 6.448032 7.169761 7.054176 6.226635 26 H 4.765286 4.611371 5.450286 5.593233 5.261448 11 12 13 14 15 11 H 0.000000 12 H 3.080074 0.000000 13 H 3.735873 2.449461 0.000000 14 H 1.917017 3.775834 3.075296 0.000000 15 H 4.618855 4.723277 2.511378 3.100106 0.000000 16 H 4.209006 5.427605 3.708621 2.517677 1.767551 17 H 4.489961 5.228333 3.234020 2.624434 1.779696 18 C 2.906706 4.044389 3.608451 2.748667 3.361957 19 C 4.046770 4.167398 3.307352 3.662580 2.957789 20 O 4.233777 3.510073 3.292046 4.341662 3.869004 21 C 3.504458 3.084874 3.751237 4.211543 4.704940 22 O 4.151458 3.204570 4.461241 5.169102 5.774553 23 C 2.437491 3.423397 3.887503 3.195213 4.426899 24 H 2.486963 4.001467 4.822471 3.673495 5.384055 25 O 5.049796 5.079422 3.713772 4.291326 2.654172 26 H 3.213304 4.934749 4.294285 2.728910 3.503025 16 17 18 19 20 16 H 0.000000 17 H 1.768291 0.000000 18 C 2.973381 4.172994 0.000000 19 C 3.232008 4.323683 1.467628 0.000000 20 O 4.465755 5.259124 2.316940 1.410626 0.000000 21 C 4.993661 5.777422 2.306124 2.276645 1.387779 22 O 6.166127 6.833398 3.482978 3.419216 2.269622 23 C 4.208506 5.144540 1.390078 2.319957 2.331151 24 H 4.937469 5.906127 2.224770 3.327813 3.310328 25 O 3.101448 4.238028 2.439089 1.203599 2.279556 26 H 2.559192 4.026195 1.081743 2.226448 3.329074 21 22 23 24 25 21 C 0.000000 22 O 1.204381 0.000000 23 C 1.489413 2.441864 0.000000 24 H 2.228876 2.812784 1.082700 0.000000 25 O 3.408931 4.483186 3.498943 4.474158 0.000000 26 H 3.346282 4.495578 2.221456 2.717400 2.830267 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806290 -1.842866 -0.271224 2 6 0 -1.325998 -1.811468 -0.039225 3 6 0 -0.748820 -1.436411 1.156423 4 6 0 0.623581 -1.163078 1.264255 5 6 0 1.407512 -1.113311 0.125455 6 6 0 2.881211 -0.808345 0.159291 7 8 0 3.271269 -0.407130 -1.148718 8 1 0 4.131345 0.031802 -1.077522 9 1 0 3.430896 -1.716419 0.462659 10 1 0 3.082277 -0.020262 0.896267 11 1 0 1.108603 -1.717339 -0.727673 12 1 0 1.011859 -0.759756 2.198165 13 1 0 -1.394836 -1.165034 1.989771 14 1 0 -0.711932 -2.315627 -0.779205 15 1 0 -3.336205 -1.157514 0.396646 16 1 0 -3.058560 -1.566945 -1.300268 17 1 0 -3.188094 -2.859822 -0.100875 18 6 0 -0.826951 0.396063 -1.213571 19 6 0 -1.680043 1.186498 -0.318373 20 8 0 -0.836473 1.785452 0.640538 21 6 0 0.484300 1.585247 0.264493 22 8 0 1.400153 2.116142 0.838861 23 6 0 0.501835 0.638180 -0.884901 24 1 0 1.362144 0.618818 -1.541966 25 8 0 -2.870626 1.361742 -0.297048 26 1 0 -1.214095 -0.004602 -2.140800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0023863 0.5951943 0.4598594 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 930.9746219121 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999675 0.001959 -0.002565 -0.025285 Ang= 2.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.096374990 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003044499 0.006355725 -0.002005764 2 6 0.008370970 -0.005926035 -0.008989652 3 6 -0.003029508 0.003627158 -0.010439104 4 6 -0.003050212 -0.000361341 0.006692316 5 6 0.005185659 0.007794342 0.010632301 6 6 0.002398207 -0.001398854 -0.003427867 7 8 -0.002600351 0.000434995 0.003850160 8 1 -0.001038699 0.000100902 0.000572004 9 1 0.000213824 -0.000291128 0.000405833 10 1 0.000652277 0.000062817 -0.000101801 11 1 -0.001256883 -0.004250500 0.001591076 12 1 -0.000440382 -0.000149402 -0.000455651 13 1 -0.000344496 -0.000145671 -0.000462547 14 1 -0.002818052 -0.004254074 -0.000116022 15 1 -0.000521704 0.000791494 0.000095732 16 1 0.000256322 0.000840472 0.000028861 17 1 -0.000642476 -0.000062935 -0.002038033 18 6 -0.002319011 -0.000994872 0.010461338 19 6 0.002693291 0.005357699 0.001063807 20 8 -0.000141410 -0.001927893 -0.000022903 21 6 -0.000557957 0.001226205 0.001943440 22 8 0.000528863 -0.000583069 -0.000023132 23 6 -0.005116248 -0.010163535 -0.009937939 24 1 0.000631232 0.002816651 -0.000430835 25 8 -0.000566472 -0.000398885 0.000802386 26 1 0.000468719 0.001499731 0.000311997 ------------------------------------------------------------------- Cartesian Forces: Max 0.010632301 RMS 0.003802572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039367494 RMS 0.006254634 Search for a saddle point. Step number 5 out of a maximum of 141 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 --- -0.02887 -0.01909 0.00739 0.01068 0.01114 Eigenvalues --- 0.01274 0.01425 0.01669 0.01765 0.02120 Eigenvalues --- 0.02152 0.02200 0.02217 0.03144 0.03335 Eigenvalues --- 0.04092 0.05009 0.05186 0.05956 0.06583 Eigenvalues --- 0.06778 0.07096 0.07196 0.07295 0.07684 Eigenvalues --- 0.09404 0.12196 0.13386 0.13968 0.14525 Eigenvalues --- 0.15137 0.15336 0.15805 0.15879 0.16000 Eigenvalues --- 0.16002 0.16038 0.16433 0.18555 0.20667 Eigenvalues --- 0.22194 0.22466 0.23753 0.24643 0.25004 Eigenvalues --- 0.25063 0.27292 0.32066 0.32146 0.32516 Eigenvalues --- 0.33402 0.33735 0.34323 0.34432 0.34441 Eigenvalues --- 0.34794 0.34920 0.34948 0.35016 0.35211 Eigenvalues --- 0.35613 0.35797 0.40812 0.41974 0.44453 Eigenvalues --- 0.46023 0.46310 0.46909 0.47244 0.53543 Eigenvalues --- 1.03035 1.03315 Eigenvectors required to have negative eigenvalues: D38 D32 D36 D17 D37 1 0.28116 0.26679 0.26524 -0.26028 0.25808 D35 D30 D31 D33 D34 1 0.25733 0.25087 0.24370 0.24141 0.23424 RFO step: Lambda0=3.426081794D-03 Lambda=-2.82537661D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.27212558 RMS(Int)= 0.01958115 Iteration 2 RMS(Cart)= 0.04173269 RMS(Int)= 0.00064316 Iteration 3 RMS(Cart)= 0.00085604 RMS(Int)= 0.00050561 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00050561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83211 0.00296 0.00000 0.00453 0.00453 2.83664 R2 2.06713 -0.00089 0.00000 -0.00108 -0.00108 2.06605 R3 2.06897 -0.00054 0.00000 0.00076 0.00076 2.06973 R4 2.07783 0.00077 0.00000 0.00186 0.00186 2.07969 R5 2.60712 -0.00028 0.00000 -0.02057 -0.02057 2.58655 R6 2.05174 0.00015 0.00000 0.00041 0.00041 2.05215 R7 2.65224 0.02388 0.00000 0.05192 0.05192 2.70416 R8 2.05750 -0.00002 0.00000 0.00022 0.00022 2.05772 R9 2.61431 0.00974 0.00000 0.00809 0.00809 2.62240 R10 2.05765 -0.00055 0.00000 -0.00153 -0.00153 2.05612 R11 2.84461 0.00141 0.00000 -0.00119 -0.00119 2.84342 R12 2.05453 -0.00151 0.00000 -0.00304 -0.00304 2.05149 R13 4.18684 0.00284 0.00000 0.09565 0.09565 4.28249 R14 2.68847 0.00419 0.00000 0.00527 0.00527 2.69374 R15 2.08623 -0.00005 0.00000 0.00041 0.00041 2.08664 R16 2.07409 0.00039 0.00000 -0.00138 -0.00138 2.07271 R17 1.82968 0.00046 0.00000 -0.00084 -0.00084 1.82885 R18 2.77342 -0.00071 0.00000 -0.00805 -0.00798 2.76543 R19 2.62687 -0.01118 0.00000 -0.03572 -0.03537 2.59150 R20 2.04420 -0.00017 0.00000 -0.00129 -0.00129 2.04291 R21 2.66570 -0.00042 0.00000 0.00623 0.00593 2.67162 R22 2.27447 -0.00074 0.00000 -0.00122 -0.00122 2.27326 R23 2.62252 -0.00088 0.00000 0.00065 0.00040 2.62292 R24 2.27595 0.00040 0.00000 0.00029 0.00029 2.27624 R25 2.81458 0.00008 0.00000 -0.00160 -0.00146 2.81312 R26 2.04601 -0.00062 0.00000 -0.00260 -0.00260 2.04341 A1 1.95072 -0.00002 0.00000 -0.00035 -0.00036 1.95036 A2 1.94744 -0.00050 0.00000 -0.00508 -0.00507 1.94238 A3 1.91598 0.00271 0.00000 0.01561 0.01561 1.93159 A4 1.88004 0.00015 0.00000 0.00349 0.00349 1.88353 A5 1.89301 -0.00103 0.00000 -0.00340 -0.00343 1.88959 A6 1.87412 -0.00144 0.00000 -0.01097 -0.01094 1.86318 A7 2.15685 -0.00194 0.00000 0.00306 0.00108 2.15793 A8 2.03018 -0.00160 0.00000 -0.00185 -0.00390 2.02629 A9 2.07177 0.00315 0.00000 0.02287 0.02095 2.09272 A10 2.12776 0.02956 0.00000 0.10467 0.10454 2.23231 A11 2.07471 -0.01594 0.00000 -0.06526 -0.06538 2.00933 A12 2.06331 -0.01260 0.00000 -0.04762 -0.04777 2.01554 A13 2.09193 0.03937 0.00000 0.15915 0.15931 2.25123 A14 2.07913 -0.01944 0.00000 -0.08970 -0.08958 1.98956 A15 2.08362 -0.01807 0.00000 -0.06833 -0.06814 2.01548 A16 2.14545 -0.00537 0.00000 -0.04474 -0.04496 2.10049 A17 2.06027 0.00282 0.00000 0.05247 0.05261 2.11287 A18 1.74385 0.00942 0.00000 0.02236 0.02285 1.76669 A19 1.98161 0.00155 0.00000 -0.00245 -0.00214 1.97947 A20 1.82377 -0.00441 0.00000 0.02299 0.02346 1.84724 A21 1.53977 -0.00264 0.00000 -0.05357 -0.05356 1.48621 A22 1.88061 0.00535 0.00000 0.00921 0.00901 1.88962 A23 1.90391 -0.00110 0.00000 -0.01943 -0.01952 1.88439 A24 1.91762 -0.00142 0.00000 0.00152 0.00127 1.91889 A25 1.92634 -0.00256 0.00000 -0.02231 -0.02234 1.90400 A26 1.94403 -0.00056 0.00000 0.02513 0.02500 1.96903 A27 1.89113 0.00025 0.00000 0.00490 0.00497 1.89610 A28 1.87946 0.00175 0.00000 -0.00334 -0.00334 1.87612 A29 1.89401 -0.00027 0.00000 0.00144 -0.00030 1.89371 A30 2.11098 0.00091 0.00000 0.02062 0.01819 2.12916 A31 2.22596 -0.00027 0.00000 0.01513 0.01260 2.23856 A32 1.87100 0.00097 0.00000 0.00274 0.00250 1.87349 A33 2.29723 -0.00059 0.00000 -0.00358 -0.00359 2.29364 A34 2.11493 -0.00038 0.00000 0.00100 0.00099 2.11592 A35 1.90042 -0.00208 0.00000 -0.00057 -0.00118 1.89923 A36 2.13046 -0.00013 0.00000 0.00403 0.00386 2.13432 A37 1.88814 -0.00127 0.00000 -0.01123 -0.01145 1.87669 A38 2.26447 0.00139 0.00000 0.00671 0.00656 2.27103 A39 1.94001 -0.00435 0.00000 -0.03917 -0.03921 1.90080 A40 1.72700 0.00061 0.00000 -0.00944 -0.00926 1.71774 A41 1.50856 0.00126 0.00000 0.00413 0.00395 1.51251 A42 1.85663 0.00291 0.00000 0.01549 0.01528 1.87192 A43 2.23059 -0.00095 0.00000 -0.01016 -0.01097 2.21963 A44 2.08181 -0.00083 0.00000 0.01770 0.01746 2.09927 D1 0.43429 0.00094 0.00000 -0.07644 -0.07615 0.35814 D2 -2.94639 -0.00054 0.00000 0.04281 0.04255 -2.90385 D3 2.54068 0.00077 0.00000 -0.07575 -0.07546 2.46522 D4 -0.84001 -0.00071 0.00000 0.04350 0.04323 -0.79677 D5 -1.66698 0.00042 0.00000 -0.08246 -0.08220 -1.74919 D6 1.23552 -0.00106 0.00000 0.03679 0.03649 1.27201 D7 -2.91695 -0.00976 0.00000 0.01697 0.01740 -2.89955 D8 0.02165 -0.00548 0.00000 -0.03645 -0.03588 -0.01423 D9 0.46907 -0.00762 0.00000 -0.10171 -0.10228 0.36679 D10 -2.87551 -0.00334 0.00000 -0.15513 -0.15556 -3.03107 D11 0.13253 -0.00435 0.00000 -0.12927 -0.12918 0.00335 D12 3.01838 0.00109 0.00000 -0.13469 -0.13490 2.88348 D13 -2.80735 -0.00818 0.00000 -0.07406 -0.07385 -2.88120 D14 0.07850 -0.00275 0.00000 -0.07949 -0.07958 -0.00108 D15 3.12710 0.00385 0.00000 -0.06451 -0.06455 3.06255 D16 -0.50088 0.00203 0.00000 -0.05123 -0.05120 -0.55208 D17 1.12738 0.00469 0.00000 -0.08997 -0.08970 1.03768 D18 0.24190 -0.00143 0.00000 -0.05605 -0.05627 0.18564 D19 2.89711 -0.00325 0.00000 -0.04277 -0.04292 2.85419 D20 -1.75782 -0.00059 0.00000 -0.08152 -0.08142 -1.83923 D21 -2.81286 -0.00378 0.00000 0.11305 0.11321 -2.69965 D22 1.37878 -0.00319 0.00000 0.14550 0.14565 1.52443 D23 -0.69194 -0.00200 0.00000 0.15031 0.15049 -0.54144 D24 0.79549 -0.00246 0.00000 0.08577 0.08575 0.88124 D25 -1.29606 -0.00187 0.00000 0.11822 0.11819 -1.17787 D26 2.91641 -0.00068 0.00000 0.12303 0.12303 3.03945 D27 -0.85304 0.00209 0.00000 0.13649 0.13633 -0.71671 D28 -2.94459 0.00267 0.00000 0.16894 0.16877 -2.77582 D29 1.26788 0.00387 0.00000 0.17375 0.17361 1.44149 D30 -1.10154 -0.00337 0.00000 0.10347 0.10351 -0.99803 D31 0.84504 -0.00121 0.00000 0.10369 0.10418 0.94922 D32 2.92361 -0.00186 0.00000 0.12206 0.12225 3.04585 D33 2.94832 0.00012 0.00000 0.13330 0.13282 3.08114 D34 -1.38829 0.00228 0.00000 0.13352 0.13348 -1.25480 D35 0.69028 0.00163 0.00000 0.15189 0.15155 0.84183 D36 0.96092 -0.00042 0.00000 0.14840 0.14824 1.10916 D37 2.90750 0.00173 0.00000 0.14861 0.14891 3.05640 D38 -1.29712 0.00108 0.00000 0.16698 0.16697 -1.13015 D39 2.85562 0.00062 0.00000 -0.15807 -0.15795 2.69766 D40 -1.35028 0.00105 0.00000 -0.18881 -0.18869 -1.53897 D41 0.75121 -0.00073 0.00000 -0.18103 -0.18126 0.56995 D42 -0.11090 0.00107 0.00000 0.07574 0.07565 -0.03524 D43 3.03826 -0.00031 0.00000 0.05044 0.05056 3.08882 D44 -2.93528 0.00003 0.00000 -0.03560 -0.03600 -2.97128 D45 0.21388 -0.00135 0.00000 -0.06089 -0.06109 0.15279 D46 1.88178 -0.00005 0.00000 -0.08455 -0.08480 1.79697 D47 0.01928 -0.00035 0.00000 -0.06472 -0.06487 -0.04559 D48 -2.61312 -0.00267 0.00000 -0.11906 -0.11879 -2.73191 D49 -1.60393 0.00136 0.00000 0.03725 0.03701 -1.56692 D50 2.81676 0.00106 0.00000 0.05707 0.05695 2.87371 D51 0.18436 -0.00127 0.00000 0.00273 0.00302 0.18739 D52 0.16278 -0.00164 0.00000 -0.05510 -0.05509 0.10769 D53 -2.98543 -0.00043 0.00000 -0.03302 -0.03311 -3.01853 D54 3.00418 0.00208 0.00000 0.04886 0.04913 3.05331 D55 -0.15209 0.00162 0.00000 0.01687 0.01723 -0.13486 D56 -1.93121 0.00300 0.00000 0.07323 0.07330 -1.85791 D57 0.08083 -0.00057 0.00000 0.03169 0.03158 0.11241 D58 2.76507 0.00134 0.00000 0.07083 0.07118 2.83625 D59 1.19421 0.00248 0.00000 0.03793 0.03797 1.23218 D60 -3.07694 -0.00109 0.00000 -0.00362 -0.00375 -3.08069 D61 -0.39270 0.00082 0.00000 0.03552 0.03586 -0.35684 Item Value Threshold Converged? Maximum Force 0.039367 0.000450 NO RMS Force 0.006255 0.000300 NO Maximum Displacement 0.956007 0.001800 NO RMS Displacement 0.286704 0.001200 NO Predicted change in Energy=-1.995894D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255669 -0.113242 -0.126401 2 6 0 0.084823 0.054013 1.355523 3 6 0 1.127427 0.067692 2.242230 4 6 0 1.071284 -0.052522 3.667046 5 6 0 -0.036904 -0.213669 4.486618 6 6 0 0.136002 -0.422019 5.966731 7 8 0 -1.005480 -1.121870 6.455790 8 1 0 -0.735458 -1.596463 7.254824 9 1 0 0.184016 0.571015 6.447185 10 1 0 1.076066 -0.952049 6.162645 11 1 0 -0.997409 0.216835 4.220850 12 1 0 2.031788 -0.266719 4.131167 13 1 0 2.112969 -0.066973 1.799200 14 1 0 -0.919928 0.283576 1.697671 15 1 0 1.217323 -0.570533 -0.374246 16 1 0 -0.535306 -0.741690 -0.549476 17 1 0 0.194728 0.859874 -0.636780 18 6 0 -1.156231 -2.002398 2.347001 19 6 0 -0.101156 -2.681968 1.594304 20 8 0 0.819549 -3.200402 2.533586 21 6 0 0.316649 -2.999127 3.811513 22 8 0 0.865476 -3.428613 4.793974 23 6 0 -0.899757 -2.150207 3.686032 24 1 0 -1.612004 -2.094710 4.497751 25 8 0 0.052042 -2.849282 0.412932 26 1 0 -2.063148 -1.652849 1.873708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501087 0.000000 3 C 2.530437 1.368744 0.000000 4 C 3.880613 2.515471 1.430980 0.000000 5 C 4.623378 3.144873 2.544034 1.387713 0.000000 6 C 6.102124 4.635996 3.885183 2.509946 1.504673 7 O 6.777394 5.346418 4.870158 3.637794 2.374997 8 H 7.593731 6.180508 5.600522 4.303512 3.172233 9 H 6.609492 5.118804 4.338780 2.984161 2.123290 10 H 6.397559 5.010305 4.051193 2.652770 2.143123 11 H 4.536270 3.067220 2.907251 2.158412 1.085604 12 H 4.615738 3.405545 2.120797 1.088051 2.099677 13 H 2.675752 2.079631 1.088900 2.138729 3.444661 14 H 2.206067 1.085951 2.129510 2.820696 2.967357 15 H 1.093308 2.159795 2.694690 4.076972 5.032736 16 H 1.095253 2.155626 3.348642 4.564553 5.088168 17 H 1.100525 2.151920 3.128286 4.485948 5.239785 18 C 3.417614 2.598475 3.084047 3.241351 3.005063 19 C 3.112314 2.752671 3.080561 3.547515 3.802908 20 O 4.113885 3.538202 3.295470 3.355182 3.669935 21 C 4.882542 3.925212 3.539123 3.045131 2.887827 22 O 5.964364 4.955910 4.336377 3.565152 3.353300 23 C 4.474246 3.355481 3.333634 2.878479 2.266194 24 H 5.366302 4.167713 4.155459 3.472842 2.453443 25 O 2.796114 3.052650 3.607149 4.410213 4.852761 26 H 3.427497 2.792074 3.643603 3.949908 3.606134 6 7 8 9 10 6 C 0.000000 7 O 1.425466 0.000000 8 H 1.948832 0.967784 0.000000 9 H 1.104200 2.069018 2.489110 0.000000 10 H 1.096830 2.108935 2.211276 1.787859 0.000000 11 H 2.177350 2.605216 3.544243 2.545148 3.071833 12 H 2.643372 3.919203 4.379852 3.078961 2.347336 13 H 4.626312 5.702750 6.341664 5.072638 4.571453 14 H 4.453956 4.962085 5.869457 4.884588 5.044478 15 H 6.434228 7.203763 7.941573 6.993052 6.549538 16 H 6.558490 7.031312 7.853521 7.154990 6.906037 17 H 6.727038 7.461391 8.317226 7.089860 7.091686 18 C 4.155708 4.204783 4.942525 5.022970 4.543735 19 C 4.927650 5.185147 5.798461 5.849246 5.024761 20 O 4.469131 4.799448 5.223098 5.472088 4.276794 21 C 3.364384 3.502045 3.864037 4.439625 3.208593 22 O 3.308640 3.403406 3.460570 4.381155 2.837425 23 C 3.043192 2.956385 3.615232 4.025367 3.387193 24 H 2.830428 2.268965 2.935649 3.759264 3.362034 25 O 6.061628 6.373259 7.000085 6.937439 6.140629 26 H 4.806666 4.732449 5.542775 5.559857 5.361042 11 12 13 14 15 11 H 0.000000 12 H 3.068860 0.000000 13 H 3.952137 2.341913 0.000000 14 H 2.525251 3.864887 3.054777 0.000000 15 H 5.161385 4.588507 2.404084 3.096803 0.000000 16 H 4.887568 5.359476 3.603455 2.499754 1.769664 17 H 5.042941 5.232333 3.236154 2.650328 1.777833 18 C 2.908870 4.044663 3.838441 2.388125 3.884479 19 C 4.013113 4.101043 3.432569 3.078234 3.173599 20 O 4.222049 3.553630 3.468521 3.982793 3.940802 21 C 3.498101 3.241903 3.984181 4.095557 4.922383 22 O 4.133775 3.434701 4.671780 5.153164 5.916325 23 C 2.428673 3.512781 4.120257 3.142814 4.843888 24 H 2.407829 4.093062 5.026860 3.738403 5.836485 25 O 5.000266 4.941082 3.729665 3.522794 2.677727 26 H 3.184430 4.877087 4.467719 2.255589 4.121431 16 17 18 19 20 16 H 0.000000 17 H 1.762265 0.000000 18 C 3.219396 4.349786 0.000000 19 C 2.923860 4.196418 1.463405 0.000000 20 O 4.169673 5.189168 2.318132 1.413762 0.000000 21 C 4.983981 5.890166 2.303831 2.278413 1.387990 22 O 6.142817 6.952273 3.479809 3.424871 2.272343 23 C 4.478422 5.380072 1.371361 2.301273 2.321003 24 H 5.335207 6.193323 2.200449 3.325288 3.315561 25 O 2.390220 3.857472 2.432645 1.202956 2.282439 26 H 3.006049 4.208839 1.081059 2.233062 3.337709 21 22 23 24 25 21 C 0.000000 22 O 1.204533 0.000000 23 C 1.488641 2.444976 0.000000 24 H 2.237988 2.829302 1.081325 0.000000 25 O 3.412158 4.493420 3.479628 4.474838 0.000000 26 H 3.351266 4.500903 2.210285 2.698958 2.835374 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.252250 -1.350770 -0.125656 2 6 0 -1.762828 -1.519707 -0.205299 3 6 0 -0.947626 -1.587303 0.892123 4 6 0 0.478175 -1.473999 0.936371 5 6 0 1.370334 -1.267292 -0.106256 6 6 0 2.836352 -1.076879 0.174056 7 8 0 3.402834 -0.328341 -0.898671 8 1 0 4.183749 0.128024 -0.554420 9 1 0 3.309069 -2.074208 0.207671 10 1 0 2.971033 -0.592082 1.148668 11 1 0 1.167666 -1.651267 -1.101255 12 1 0 0.877999 -1.307401 1.934490 13 1 0 -1.454877 -1.495339 1.851260 14 1 0 -1.355285 -1.704917 -1.194691 15 1 0 -3.562032 -0.936712 0.837626 16 1 0 -3.619476 -0.683732 -0.912920 17 1 0 -3.760827 -2.316661 -0.265511 18 6 0 -0.683675 0.585205 -1.280866 19 6 0 -1.502634 1.220311 -0.247667 20 8 0 -0.624993 1.689528 0.756476 21 6 0 0.682896 1.503269 0.330742 22 8 0 1.628091 1.900507 0.962966 23 6 0 0.635795 0.712215 -0.929444 24 1 0 1.492976 0.684300 -1.588021 25 8 0 -2.690998 1.388144 -0.165652 26 1 0 -1.096695 0.280989 -2.232473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0926571 0.5687308 0.4478826 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 929.8340234813 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997500 -0.052637 0.003085 0.047054 Ang= -8.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.095936157 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001237531 0.005574710 -0.000708710 2 6 -0.003344616 0.007961033 0.002409974 3 6 -0.001419707 -0.005368500 0.001496431 4 6 -0.005171266 -0.002853103 0.001861091 5 6 0.014008738 0.016689966 -0.006354821 6 6 -0.003676961 0.002629192 -0.002736889 7 8 0.001305594 -0.000927214 0.003985968 8 1 -0.001215154 -0.000859913 0.000504948 9 1 0.002315657 -0.000613706 0.001078884 10 1 -0.001213237 -0.001447807 0.000941770 11 1 -0.001246675 -0.001975583 -0.003945348 12 1 0.001671477 0.000308274 0.000568007 13 1 0.001952825 0.001200051 0.002198223 14 1 0.000996810 0.003970307 0.000745104 15 1 -0.000350767 0.000087504 0.000075624 16 1 0.001979497 0.000308273 0.001402285 17 1 0.000176781 0.000917940 0.001249789 18 6 -0.001784861 -0.010823880 0.002835151 19 6 0.000983215 -0.001775025 0.000352100 20 8 -0.000751894 -0.001223000 -0.000030660 21 6 0.005052154 0.005809125 0.000415333 22 8 -0.001925397 -0.001307832 -0.001416028 23 6 -0.009617282 -0.011184574 -0.007321447 24 1 0.002507348 0.003230255 0.001313948 25 8 -0.000254574 -0.008610123 -0.000945995 26 1 0.000259826 0.000283629 0.000025268 ------------------------------------------------------------------- Cartesian Forces: Max 0.016689966 RMS 0.004216736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037766978 RMS 0.008658738 Search for a saddle point. Step number 6 out of a maximum of 141 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 --- -0.03255 -0.01673 0.00739 0.01078 0.01115 Eigenvalues --- 0.01291 0.01425 0.01660 0.01771 0.02123 Eigenvalues --- 0.02183 0.02214 0.02294 0.03103 0.03356 Eigenvalues --- 0.04115 0.05027 0.05233 0.05953 0.06707 Eigenvalues --- 0.07095 0.07120 0.07242 0.07302 0.07716 Eigenvalues --- 0.10138 0.12210 0.13298 0.13967 0.14873 Eigenvalues --- 0.15307 0.15457 0.15808 0.15927 0.16000 Eigenvalues --- 0.16005 0.16087 0.16431 0.18540 0.22159 Eigenvalues --- 0.22189 0.23642 0.24044 0.24814 0.25001 Eigenvalues --- 0.25378 0.29631 0.32060 0.32199 0.32499 Eigenvalues --- 0.33402 0.33735 0.34331 0.34432 0.34441 Eigenvalues --- 0.34904 0.34947 0.34961 0.35058 0.35212 Eigenvalues --- 0.35613 0.35797 0.40838 0.41974 0.44438 Eigenvalues --- 0.46024 0.46356 0.47161 0.47361 0.53543 Eigenvalues --- 1.03037 1.03319 Eigenvectors required to have negative eigenvalues: R13 D41 D40 D39 D29 1 -0.26772 0.26388 0.25383 0.25107 -0.22960 D28 D27 D26 D25 D23 1 -0.22311 -0.21723 -0.20276 -0.19627 -0.19488 RFO step: Lambda0=1.853814114D-02 Lambda=-3.46874367D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.23273930 RMS(Int)= 0.02057675 Iteration 2 RMS(Cart)= 0.04248428 RMS(Int)= 0.00091380 Iteration 3 RMS(Cart)= 0.00108544 RMS(Int)= 0.00072133 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00072133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83664 -0.00270 0.00000 -0.01016 -0.01016 2.82649 R2 2.06605 -0.00036 0.00000 0.00208 0.00208 2.06813 R3 2.06973 -0.00215 0.00000 -0.00185 -0.00185 2.06788 R4 2.07969 0.00022 0.00000 -0.00175 -0.00175 2.07795 R5 2.58655 -0.00218 0.00000 -0.00014 -0.00014 2.58641 R6 2.05215 0.00015 0.00000 0.00217 0.00217 2.05432 R7 2.70416 -0.00765 0.00000 -0.06707 -0.06707 2.63709 R8 2.05772 0.00072 0.00000 0.00251 0.00251 2.06023 R9 2.62240 -0.00906 0.00000 -0.01412 -0.01412 2.60827 R10 2.05612 0.00166 0.00000 0.00530 0.00530 2.06142 R11 2.84342 0.00360 0.00000 0.01024 0.01024 2.85366 R12 2.05149 0.00129 0.00000 0.00552 0.00552 2.05701 R13 4.28249 0.02567 0.00000 0.08733 0.08733 4.36982 R14 2.69374 0.00234 0.00000 -0.00088 -0.00088 2.69287 R15 2.08664 0.00002 0.00000 0.00068 0.00068 2.08731 R16 2.07271 -0.00017 0.00000 -0.00240 -0.00240 2.07031 R17 1.82885 0.00050 0.00000 0.00118 0.00118 1.83003 R18 2.76543 0.00668 0.00000 0.01675 0.01722 2.78265 R19 2.59150 -0.00013 0.00000 0.03019 0.03081 2.62230 R20 2.04291 -0.00014 0.00000 -0.00151 -0.00151 2.04140 R21 2.67162 -0.00339 0.00000 -0.00768 -0.00801 2.66362 R22 2.27326 0.00209 0.00000 0.00060 0.00060 2.27386 R23 2.62292 -0.00376 0.00000 0.00564 0.00493 2.62786 R24 2.27624 -0.00157 0.00000 -0.00137 -0.00137 2.27487 R25 2.81312 0.00178 0.00000 -0.00418 -0.00425 2.80887 R26 2.04341 -0.00050 0.00000 -0.00082 -0.00082 2.04259 A1 1.95036 0.00030 0.00000 -0.00301 -0.00303 1.94733 A2 1.94238 -0.00023 0.00000 0.00134 0.00134 1.94372 A3 1.93159 -0.00196 0.00000 -0.01300 -0.01302 1.91857 A4 1.88353 -0.00014 0.00000 0.00189 0.00190 1.88542 A5 1.88959 0.00066 0.00000 0.00503 0.00499 1.89458 A6 1.86318 0.00149 0.00000 0.00871 0.00871 1.87189 A7 2.15793 0.00050 0.00000 0.00080 -0.00114 2.15678 A8 2.02629 0.00060 0.00000 0.00939 0.00728 2.03356 A9 2.09272 -0.00160 0.00000 -0.02234 -0.02416 2.06855 A10 2.23231 -0.00139 0.00000 -0.09568 -0.09589 2.13642 A11 2.00933 0.00583 0.00000 0.05940 0.05911 2.06844 A12 2.01554 -0.00160 0.00000 0.02848 0.02833 2.04387 A13 2.25123 0.00099 0.00000 -0.07560 -0.07557 2.17566 A14 1.98956 0.00416 0.00000 0.03861 0.03863 2.02819 A15 2.01548 -0.00283 0.00000 0.03515 0.03518 2.05066 A16 2.10049 -0.00116 0.00000 -0.01918 -0.01887 2.08161 A17 2.11287 -0.00415 0.00000 0.01157 0.01066 2.12354 A18 1.76669 0.03169 0.00000 0.09075 0.09072 1.85741 A19 1.97947 0.00286 0.00000 -0.01189 -0.01251 1.96697 A20 1.84724 -0.03529 0.00000 -0.03840 -0.03820 1.80904 A21 1.48621 0.00713 0.00000 -0.01337 -0.01419 1.47202 A22 1.88962 0.00533 0.00000 -0.00272 -0.00272 1.88690 A23 1.88439 0.00037 0.00000 0.00945 0.00941 1.89381 A24 1.91889 -0.00078 0.00000 0.00916 0.00913 1.92802 A25 1.90400 -0.00148 0.00000 0.00496 0.00495 1.90895 A26 1.96903 -0.00294 0.00000 -0.01431 -0.01430 1.95473 A27 1.89610 -0.00040 0.00000 -0.00548 -0.00554 1.89056 A28 1.87612 0.00272 0.00000 0.01502 0.01502 1.89114 A29 1.89371 -0.00002 0.00000 -0.00164 -0.00267 1.89104 A30 2.12916 -0.00013 0.00000 -0.00935 -0.01318 2.11598 A31 2.23856 -0.00045 0.00000 -0.01612 -0.01977 2.21878 A32 1.87349 0.00061 0.00000 -0.00380 -0.00341 1.87008 A33 2.29364 0.00416 0.00000 0.00926 0.00833 2.30197 A34 2.11592 -0.00482 0.00000 -0.00632 -0.00720 2.10872 A35 1.89923 -0.00215 0.00000 0.00391 0.00352 1.90275 A36 2.13432 -0.00232 0.00000 -0.00815 -0.00829 2.12602 A37 1.87669 0.00540 0.00000 0.00524 0.00506 1.88175 A38 2.27103 -0.00278 0.00000 0.00439 0.00424 2.27527 A39 1.90080 0.02857 0.00000 0.13169 0.13223 2.03303 A40 1.71774 -0.00710 0.00000 -0.02769 -0.02828 1.68946 A41 1.51251 -0.01572 0.00000 -0.02351 -0.02230 1.49021 A42 1.87192 -0.00430 0.00000 -0.01031 -0.01038 1.86154 A43 2.21963 0.00205 0.00000 -0.03576 -0.03733 2.18230 A44 2.09927 -0.00005 0.00000 0.00975 0.00788 2.10715 D1 0.35814 0.00218 0.00000 0.08752 0.08785 0.44600 D2 -2.90385 -0.00268 0.00000 -0.03046 -0.03077 -2.93461 D3 2.46522 0.00204 0.00000 0.08879 0.08912 2.55433 D4 -0.79677 -0.00282 0.00000 -0.02918 -0.02950 -0.82628 D5 -1.74919 0.00249 0.00000 0.09211 0.09241 -1.65677 D6 1.27201 -0.00238 0.00000 -0.02587 -0.02621 1.24580 D7 -2.89955 -0.01205 0.00000 -0.03561 -0.03472 -2.93427 D8 -0.01423 0.00163 0.00000 -0.06614 -0.06569 -0.07991 D9 0.36679 -0.00716 0.00000 0.08449 0.08403 0.45082 D10 -3.03107 0.00652 0.00000 0.05395 0.05307 -2.97800 D11 0.00335 0.01224 0.00000 -0.07887 -0.07862 -0.07527 D12 2.88348 0.02295 0.00000 -0.07971 -0.07948 2.80400 D13 -2.88120 -0.00240 0.00000 -0.05200 -0.05223 -2.93343 D14 -0.00108 0.00830 0.00000 -0.05283 -0.05308 -0.05416 D15 3.06255 0.01626 0.00000 -0.05521 -0.05508 3.00747 D16 -0.55208 0.01097 0.00000 -0.10643 -0.10674 -0.65882 D17 1.03768 0.03777 0.00000 -0.06485 -0.06465 0.97303 D18 0.18564 0.00455 0.00000 -0.05448 -0.05436 0.13127 D19 2.85419 -0.00074 0.00000 -0.10570 -0.10603 2.74817 D20 -1.83923 0.02605 0.00000 -0.06412 -0.06394 -1.90317 D21 -2.69965 -0.00673 0.00000 -0.15937 -0.15923 -2.85887 D22 1.52443 -0.00807 0.00000 -0.16893 -0.16879 1.35564 D23 -0.54144 -0.00737 0.00000 -0.17305 -0.17295 -0.71439 D24 0.88124 -0.00012 0.00000 -0.11803 -0.11811 0.76314 D25 -1.17787 -0.00146 0.00000 -0.12759 -0.12767 -1.30553 D26 3.03945 -0.00076 0.00000 -0.13172 -0.13183 2.90762 D27 -0.71671 0.00655 0.00000 -0.08249 -0.08252 -0.79924 D28 -2.77582 0.00521 0.00000 -0.09205 -0.09208 -2.86791 D29 1.44149 0.00591 0.00000 -0.09618 -0.09624 1.34525 D30 -0.99803 0.00356 0.00000 0.23770 0.23777 -0.76026 D31 0.94922 0.00423 0.00000 0.25336 0.25321 1.20243 D32 3.04585 0.00189 0.00000 0.25948 0.25870 -2.97864 D33 3.08114 0.00515 0.00000 0.23175 0.23239 -2.96966 D34 -1.25480 0.00582 0.00000 0.24741 0.24784 -1.00697 D35 0.84183 0.00348 0.00000 0.25353 0.25332 1.09515 D36 1.10916 0.00123 0.00000 0.24883 0.24919 1.35835 D37 3.05640 0.00190 0.00000 0.26449 0.26464 -2.96214 D38 -1.13015 -0.00044 0.00000 0.27062 0.27012 -0.86003 D39 2.69766 -0.00065 0.00000 0.11646 0.11648 2.81414 D40 -1.53897 0.00196 0.00000 0.12893 0.12892 -1.41005 D41 0.56995 -0.00149 0.00000 0.11608 0.11607 0.68601 D42 -0.03524 -0.00200 0.00000 0.00324 0.00329 -0.03195 D43 3.08882 -0.00520 0.00000 -0.05551 -0.05563 3.03319 D44 -2.97128 0.00085 0.00000 0.13133 0.13128 -2.83999 D45 0.15279 -0.00235 0.00000 0.07258 0.07236 0.22515 D46 1.79697 0.00221 0.00000 -0.01066 -0.01021 1.78676 D47 -0.04559 0.00024 0.00000 -0.02965 -0.02968 -0.07527 D48 -2.73191 0.00590 0.00000 0.05013 0.04813 -2.68378 D49 -1.56692 -0.00082 0.00000 -0.14796 -0.14667 -1.71358 D50 2.87371 -0.00279 0.00000 -0.16695 -0.16614 2.70757 D51 0.18739 0.00287 0.00000 -0.08717 -0.08833 0.09906 D52 0.10769 0.00310 0.00000 0.02682 0.02682 0.13451 D53 -3.01853 0.00581 0.00000 0.07817 0.07770 -2.94083 D54 3.05331 -0.00959 0.00000 -0.07637 -0.07668 2.97664 D55 -0.13486 -0.00343 0.00000 -0.04584 -0.04634 -0.18121 D56 -1.85791 -0.02492 0.00000 -0.08265 -0.08269 -1.94060 D57 0.11241 0.00205 0.00000 0.04643 0.04653 0.15894 D58 2.83625 -0.00238 0.00000 -0.04047 -0.04103 2.79523 D59 1.23218 -0.01806 0.00000 -0.04934 -0.04931 1.18286 D60 -3.08069 0.00891 0.00000 0.07973 0.07991 -3.00078 D61 -0.35684 0.00448 0.00000 -0.00717 -0.00765 -0.36449 Item Value Threshold Converged? Maximum Force 0.037767 0.000450 NO RMS Force 0.008659 0.000300 NO Maximum Displacement 1.164356 0.001800 NO RMS Displacement 0.261600 0.001200 NO Predicted change in Energy=-1.568435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076719 0.013139 0.007035 2 6 0 0.067908 0.095689 1.500441 3 6 0 1.198879 0.243053 2.257039 4 6 0 1.198792 0.076463 3.642549 5 6 0 0.073113 -0.164444 4.404040 6 6 0 0.229956 -0.498636 5.868311 7 8 0 -0.995296 -1.062935 6.327613 8 1 0 -0.820388 -1.543348 7.150066 9 1 0 0.433152 0.435653 6.421361 10 1 0 1.076192 -1.178221 6.017640 11 1 0 -0.880009 0.311996 4.181677 12 1 0 2.169056 -0.108315 4.105592 13 1 0 2.166508 0.228047 1.754979 14 1 0 -0.897276 0.263920 1.971505 15 1 0 1.033900 -0.360503 -0.369699 16 1 0 -0.713438 -0.648768 -0.360339 17 1 0 -0.104644 1.008191 -0.424363 18 6 0 -1.002143 -2.119462 2.133242 19 6 0 0.049879 -3.031121 1.653210 20 8 0 0.772580 -3.463525 2.783470 21 6 0 0.126919 -3.018299 3.931803 22 8 0 0.450424 -3.395318 5.028324 23 6 0 -0.924324 -2.052753 3.517114 24 1 0 -1.749847 -1.818913 4.174502 25 8 0 0.298873 -3.465433 0.559023 26 1 0 -1.852456 -1.870455 1.515241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495712 0.000000 3 C 2.524801 1.368668 0.000000 4 C 3.805263 2.422375 1.395490 0.000000 5 C 4.400592 2.915233 2.458255 1.380239 0.000000 6 C 5.885572 4.411097 3.811850 2.494674 1.510091 7 O 6.500528 5.076849 4.805161 3.649906 2.376744 8 H 7.365483 5.949266 5.586625 4.359306 3.200058 9 H 6.438101 4.946153 4.238515 2.904654 2.135258 10 H 6.208515 4.800476 4.022088 2.688925 2.153512 11 H 4.293284 2.852081 2.833860 2.160452 1.088523 12 H 4.603346 3.353096 2.117038 1.090854 2.117829 13 H 2.732894 2.118120 1.090227 2.126587 3.399099 14 H 2.206967 1.087098 2.115616 2.687198 2.653747 15 H 1.094409 2.153758 2.700231 4.039340 4.873411 16 H 1.094273 2.151097 3.361988 4.495075 4.853096 17 H 1.099602 2.137125 3.078071 4.371137 4.971936 18 C 3.198858 2.540146 3.231300 3.456041 3.183520 19 C 3.460944 3.130592 3.522077 3.864525 3.973090 20 O 4.503334 3.848472 3.767968 3.667587 3.741582 21 C 4.959429 3.951192 3.819731 3.287876 2.893162 22 O 6.080344 4.977892 4.634431 3.812308 3.312196 23 C 4.194122 3.109228 3.371425 3.009472 2.312408 24 H 4.905155 3.757730 4.077175 3.545406 2.472476 25 O 3.529094 3.690691 4.176857 4.781529 5.072637 26 H 3.089390 2.748406 3.785211 4.198339 3.868262 6 7 8 9 10 6 C 0.000000 7 O 1.425003 0.000000 8 H 1.958964 0.968410 0.000000 9 H 1.104558 2.072442 2.453328 0.000000 10 H 1.095559 2.097721 2.238910 1.783558 0.000000 11 H 2.175748 2.551228 3.501026 2.599205 3.068913 12 H 2.649460 3.982687 4.501657 2.944835 2.448465 13 H 4.604107 5.707242 6.416100 4.982242 4.619162 14 H 4.127619 4.554758 5.485400 4.647660 4.727108 15 H 6.291119 7.033138 7.834817 6.863909 6.439608 16 H 6.301477 6.706689 7.564250 6.962908 6.645428 17 H 6.479215 7.118426 8.024625 6.890643 6.904648 18 C 4.253927 4.325396 5.053065 5.193905 4.504882 19 C 4.920670 5.178435 5.760751 5.907680 4.851269 20 O 4.312917 4.631324 5.029093 5.343505 3.971731 21 C 3.179526 3.289790 3.664708 4.268660 2.939000 22 O 3.024063 3.036160 3.089748 4.076419 2.507160 23 C 3.045615 2.980550 3.669963 4.058270 3.319563 24 H 2.920915 2.403485 3.129506 3.859654 3.434260 25 O 6.082366 6.381497 6.956220 7.042976 5.969260 26 H 5.016727 4.954366 5.737893 5.883210 5.415512 11 12 13 14 15 11 H 0.000000 12 H 3.078839 0.000000 13 H 3.895790 2.374558 0.000000 14 H 2.210762 3.754367 3.071635 0.000000 15 H 4.983004 4.623894 2.478598 3.098480 0.000000 16 H 4.645506 5.342789 3.679329 2.510835 1.770981 17 H 4.722445 5.190066 3.242882 2.631043 1.781178 18 C 3.181665 4.241625 3.961595 2.391164 3.674795 19 C 4.293515 4.364388 3.887499 3.443212 3.491799 20 O 4.352079 3.867245 4.077810 4.164319 4.431649 21 C 3.488152 3.559288 4.408769 3.957865 5.137062 22 O 4.028776 3.822240 5.175762 4.954842 6.220064 23 C 2.456755 3.700831 4.226158 2.785069 4.669654 24 H 2.301617 4.276529 5.038053 3.149328 5.525031 25 O 5.364919 5.229337 4.308151 4.163406 3.323158 26 H 3.580311 5.097805 4.540182 2.382457 3.763510 16 17 18 19 20 16 H 0.000000 17 H 1.766420 0.000000 18 C 2.909336 4.138727 0.000000 19 C 3.211330 4.544912 1.472516 0.000000 20 O 4.473773 5.572787 2.319255 1.409524 0.000000 21 C 4.974269 5.936532 2.305973 2.279931 1.390601 22 O 6.159205 7.030703 3.481273 3.418256 2.268877 23 C 4.129200 5.057321 1.387663 2.319573 2.325510 24 H 4.796683 5.643471 2.194569 3.326466 3.316980 25 O 3.131070 4.598171 2.445903 1.203274 2.274328 26 H 2.511510 3.886324 1.080260 2.232725 3.322212 21 22 23 24 25 21 C 0.000000 22 O 1.203810 0.000000 23 C 1.486391 2.444620 0.000000 24 H 2.240464 2.838179 1.080892 0.000000 25 O 3.406632 4.472420 3.498883 4.469896 0.000000 26 H 3.327949 4.468805 2.214082 2.661739 2.843681 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.086944 -1.608081 -0.348741 2 6 0 -1.594375 -1.655567 -0.264264 3 6 0 -0.908654 -1.870860 0.900506 4 6 0 0.468801 -1.673116 1.004947 5 6 0 1.294465 -1.330274 -0.046621 6 6 0 2.735686 -0.975543 0.231629 7 8 0 3.257360 -0.309687 -0.915160 8 1 0 4.053122 0.174768 -0.650802 9 1 0 3.300192 -1.909654 0.401384 10 1 0 2.811069 -0.358789 1.133949 11 1 0 1.147494 -1.738091 -1.045103 12 1 0 0.862851 -1.551842 2.014888 13 1 0 -1.472426 -1.940688 1.831032 14 1 0 -1.057422 -1.739378 -1.205773 15 1 0 -3.534990 -1.316740 0.606302 16 1 0 -3.420730 -0.896783 -1.110368 17 1 0 -3.477903 -2.596132 -0.631636 18 6 0 -0.955532 0.648171 -1.122755 19 6 0 -1.527699 1.466294 -0.040350 20 8 0 -0.458963 1.868425 0.786000 21 6 0 0.740626 1.499760 0.186961 22 8 0 1.803046 1.876152 0.609750 23 6 0 0.421736 0.607408 -0.958192 24 1 0 1.137347 0.451872 -1.753199 25 8 0 -2.647335 1.855368 0.166787 26 1 0 -1.510126 0.450241 -2.028410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9535761 0.6046387 0.4350845 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 921.2349498052 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.12D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999873 -0.007575 -0.014000 0.001052 Ang= -1.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.093655834 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000740822 0.003761155 -0.002146163 2 6 -0.004549510 0.006462212 -0.007723010 3 6 0.000757355 -0.007915555 -0.017193269 4 6 -0.003167300 -0.008115823 0.015858100 5 6 0.006870277 0.010545696 0.014474359 6 6 -0.006020390 0.003170111 0.000844629 7 8 -0.000708713 0.001960501 0.001263704 8 1 0.000601156 -0.000898537 -0.001262264 9 1 0.001781523 -0.000150524 0.000447931 10 1 -0.000208356 -0.001000616 -0.000165919 11 1 0.001010432 -0.003312694 -0.005459242 12 1 -0.000569861 0.000009748 0.000820972 13 1 -0.000965356 0.000865154 -0.000619735 14 1 0.001752008 0.000765902 -0.001534536 15 1 -0.000336529 0.000595407 -0.000415421 16 1 0.000704059 0.000014857 -0.000914865 17 1 0.000266224 -0.000248670 -0.002049068 18 6 0.004390338 0.000846195 0.015255309 19 6 0.001256522 -0.004397351 0.002637523 20 8 0.000000660 -0.000061208 -0.001174791 21 6 0.003467302 0.005374080 0.001124491 22 8 0.000714126 -0.002216026 -0.000990430 23 6 -0.010068095 -0.015256327 -0.012456550 24 1 0.003151928 0.000625519 0.002505397 25 8 -0.000631355 0.004889778 0.000396069 26 1 0.001242379 0.003687016 -0.001523221 ------------------------------------------------------------------- Cartesian Forces: Max 0.017193269 RMS 0.005300282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032872468 RMS 0.005565843 Search for a saddle point. Step number 7 out of a maximum of 141 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 --- -0.04298 0.00586 0.00739 0.01113 0.01132 Eigenvalues --- 0.01376 0.01485 0.01684 0.01891 0.02137 Eigenvalues --- 0.02186 0.02290 0.02343 0.03107 0.03560 Eigenvalues --- 0.04200 0.05048 0.05243 0.05961 0.06717 Eigenvalues --- 0.07097 0.07114 0.07275 0.07371 0.07868 Eigenvalues --- 0.10048 0.12220 0.13674 0.13973 0.15120 Eigenvalues --- 0.15388 0.15667 0.15896 0.15972 0.16001 Eigenvalues --- 0.16074 0.16141 0.16436 0.18547 0.22193 Eigenvalues --- 0.22345 0.23589 0.23947 0.24744 0.25011 Eigenvalues --- 0.25233 0.30566 0.32063 0.32345 0.32504 Eigenvalues --- 0.33402 0.33735 0.34331 0.34432 0.34442 Eigenvalues --- 0.34908 0.34947 0.34970 0.35106 0.35216 Eigenvalues --- 0.35614 0.35797 0.40902 0.41977 0.44478 Eigenvalues --- 0.46139 0.46389 0.47179 0.48834 0.53543 Eigenvalues --- 1.03037 1.03324 Eigenvectors required to have negative eigenvalues: D41 R13 D29 D40 D28 1 0.26161 -0.26112 -0.25158 0.25106 -0.24525 D39 D27 D26 D25 D24 1 0.24417 -0.23584 -0.21430 -0.20797 -0.19855 RFO step: Lambda0=7.903695982D-04 Lambda=-1.77176585D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14498251 RMS(Int)= 0.00686190 Iteration 2 RMS(Cart)= 0.01461402 RMS(Int)= 0.00040852 Iteration 3 RMS(Cart)= 0.00012521 RMS(Int)= 0.00040538 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00040538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82649 0.00529 0.00000 0.01342 0.01342 2.83991 R2 2.06813 -0.00035 0.00000 -0.00049 -0.00049 2.06765 R3 2.06788 -0.00021 0.00000 0.00032 0.00032 2.06819 R4 2.07795 0.00054 0.00000 0.00083 0.00083 2.07877 R5 2.58641 0.00934 0.00000 0.02022 0.02022 2.60663 R6 2.05432 -0.00210 0.00000 -0.00457 -0.00457 2.04975 R7 2.63709 0.03287 0.00000 0.05043 0.05043 2.68752 R8 2.06023 -0.00058 0.00000 -0.00160 -0.00160 2.05863 R9 2.60827 0.00254 0.00000 0.00760 0.00760 2.61588 R10 2.06142 -0.00016 0.00000 -0.00072 -0.00072 2.06070 R11 2.85366 -0.00006 0.00000 -0.00408 -0.00408 2.84957 R12 2.05701 -0.00122 0.00000 -0.00253 -0.00253 2.05448 R13 4.36982 0.00158 0.00000 -0.01442 -0.01442 4.35539 R14 2.69287 -0.00032 0.00000 -0.00191 -0.00191 2.69096 R15 2.08731 0.00042 0.00000 0.00088 0.00088 2.08819 R16 2.07031 0.00044 0.00000 0.00156 0.00156 2.07187 R17 1.83003 -0.00052 0.00000 -0.00110 -0.00110 1.82893 R18 2.78265 -0.00126 0.00000 -0.00539 -0.00538 2.77727 R19 2.62230 -0.01493 0.00000 -0.02037 -0.02012 2.60218 R20 2.04140 0.00074 0.00000 0.00174 0.00174 2.04314 R21 2.66362 -0.00266 0.00000 -0.00434 -0.00458 2.65904 R22 2.27386 -0.00226 0.00000 -0.00202 -0.00202 2.27184 R23 2.62786 -0.00018 0.00000 0.00262 0.00245 2.63031 R24 2.27487 -0.00002 0.00000 0.00015 0.00015 2.27502 R25 2.80887 0.00246 0.00000 0.00548 0.00562 2.81449 R26 2.04259 -0.00075 0.00000 -0.00103 -0.00103 2.04156 A1 1.94733 -0.00014 0.00000 -0.00214 -0.00213 1.94520 A2 1.94372 0.00108 0.00000 0.00626 0.00623 1.94994 A3 1.91857 0.00263 0.00000 0.01149 0.01146 1.93003 A4 1.88542 -0.00084 0.00000 -0.00496 -0.00495 1.88047 A5 1.89458 -0.00156 0.00000 -0.00782 -0.00781 1.88677 A6 1.87189 -0.00133 0.00000 -0.00351 -0.00357 1.86832 A7 2.15678 -0.00205 0.00000 -0.00875 -0.00910 2.14768 A8 2.03356 -0.00003 0.00000 -0.00250 -0.00285 2.03072 A9 2.06855 0.00162 0.00000 0.00130 0.00093 2.06949 A10 2.13642 0.02589 0.00000 0.07691 0.07484 2.21126 A11 2.06844 -0.01204 0.00000 -0.02720 -0.02930 2.03914 A12 2.04387 -0.01108 0.00000 -0.02131 -0.02337 2.02050 A13 2.17566 0.01884 0.00000 0.04138 0.04134 2.21700 A14 2.02819 -0.00614 0.00000 -0.00808 -0.00810 2.02008 A15 2.05066 -0.01154 0.00000 -0.02943 -0.02950 2.02116 A16 2.08161 0.00609 0.00000 0.02804 0.02755 2.10916 A17 2.12354 -0.00278 0.00000 -0.00921 -0.00935 2.11419 A18 1.85741 -0.00690 0.00000 -0.06358 -0.06340 1.79401 A19 1.96697 -0.00177 0.00000 -0.00035 -0.00060 1.96637 A20 1.80904 -0.00136 0.00000 0.00494 0.00538 1.81442 A21 1.47202 0.00475 0.00000 0.02334 0.02313 1.49515 A22 1.88690 -0.00002 0.00000 -0.00843 -0.00847 1.87843 A23 1.89381 0.00121 0.00000 0.01032 0.01034 1.90414 A24 1.92802 -0.00092 0.00000 -0.00781 -0.00785 1.92017 A25 1.90895 -0.00009 0.00000 0.00979 0.00980 1.91875 A26 1.95473 0.00022 0.00000 -0.00117 -0.00126 1.95347 A27 1.89056 -0.00035 0.00000 -0.00202 -0.00200 1.88856 A28 1.89114 -0.00078 0.00000 -0.00847 -0.00847 1.88267 A29 1.89104 0.00198 0.00000 0.00499 0.00560 1.89664 A30 2.11598 -0.00121 0.00000 -0.00183 -0.00226 2.11372 A31 2.21878 -0.00012 0.00000 0.00422 0.00378 2.22257 A32 1.87008 0.00066 0.00000 0.00133 0.00097 1.87105 A33 2.30197 -0.00362 0.00000 -0.01117 -0.01188 2.29009 A34 2.10872 0.00315 0.00000 0.01399 0.01328 2.12200 A35 1.90275 -0.00238 0.00000 -0.00309 -0.00298 1.89977 A36 2.12602 -0.00198 0.00000 -0.00721 -0.00740 2.11863 A37 1.88175 -0.00113 0.00000 -0.00243 -0.00207 1.87968 A38 2.27527 0.00310 0.00000 0.00955 0.00936 2.28463 A39 2.03303 -0.00980 0.00000 -0.07629 -0.07627 1.95676 A40 1.68946 0.00094 0.00000 -0.00223 -0.00319 1.68626 A41 1.49021 0.00346 0.00000 0.02972 0.03020 1.52041 A42 1.86154 0.00135 0.00000 0.00027 -0.00050 1.86104 A43 2.18230 0.00194 0.00000 0.01724 0.01723 2.19953 A44 2.10715 -0.00062 0.00000 0.00816 0.00764 2.11480 D1 0.44600 0.00083 0.00000 0.02819 0.02815 0.47415 D2 -2.93461 -0.00114 0.00000 -0.01974 -0.01970 -2.95432 D3 2.55433 0.00041 0.00000 0.02472 0.02465 2.57899 D4 -0.82628 -0.00157 0.00000 -0.02321 -0.02320 -0.84948 D5 -1.65677 0.00113 0.00000 0.03170 0.03168 -1.62509 D6 1.24580 -0.00085 0.00000 -0.01623 -0.01617 1.22963 D7 -2.93427 -0.00747 0.00000 -0.07204 -0.07200 -3.00627 D8 -0.07991 0.00177 0.00000 0.03947 0.03941 -0.04051 D9 0.45082 -0.00523 0.00000 -0.02268 -0.02262 0.42821 D10 -2.97800 0.00400 0.00000 0.08883 0.08879 -2.88921 D11 -0.07527 0.00799 0.00000 0.12501 0.12512 0.04985 D12 2.80400 0.01117 0.00000 0.13733 0.13762 2.94163 D13 -2.93343 -0.00086 0.00000 0.01618 0.01589 -2.91754 D14 -0.05416 0.00232 0.00000 0.02851 0.02839 -0.02577 D15 3.00747 0.00564 0.00000 0.03374 0.03357 3.04104 D16 -0.65882 0.00855 0.00000 0.07444 0.07417 -0.58465 D17 0.97303 0.00904 0.00000 0.05944 0.05971 1.03274 D18 0.13127 0.00161 0.00000 0.01818 0.01812 0.14939 D19 2.74817 0.00453 0.00000 0.05888 0.05872 2.80689 D20 -1.90317 0.00501 0.00000 0.04388 0.04426 -1.85891 D21 -2.85887 0.00229 0.00000 -0.02530 -0.02516 -2.88403 D22 1.35564 0.00174 0.00000 -0.03797 -0.03781 1.31784 D23 -0.71439 0.00197 0.00000 -0.03720 -0.03701 -0.75140 D24 0.76314 0.00018 0.00000 -0.05905 -0.05919 0.70394 D25 -1.30553 -0.00038 0.00000 -0.07172 -0.07184 -1.37737 D26 2.90762 -0.00015 0.00000 -0.07096 -0.07104 2.83658 D27 -0.79924 -0.00411 0.00000 -0.08694 -0.08702 -0.88625 D28 -2.86791 -0.00466 0.00000 -0.09961 -0.09966 -2.96757 D29 1.34525 -0.00443 0.00000 -0.09884 -0.09887 1.24638 D30 -0.76026 0.00150 0.00000 -0.00949 -0.00973 -0.77000 D31 1.20243 0.00035 0.00000 -0.03604 -0.03539 1.16704 D32 -2.97864 0.00001 0.00000 -0.02506 -0.02471 -3.00335 D33 -2.96966 -0.00126 0.00000 -0.01174 -0.01239 -2.98205 D34 -1.00697 -0.00240 0.00000 -0.03829 -0.03804 -1.04501 D35 1.09515 -0.00274 0.00000 -0.02731 -0.02737 1.06778 D36 1.35835 -0.00050 0.00000 -0.01652 -0.01711 1.34124 D37 -2.96214 -0.00165 0.00000 -0.04306 -0.04276 -3.00491 D38 -0.86003 -0.00198 0.00000 -0.03209 -0.03209 -0.89212 D39 2.81414 -0.00168 0.00000 0.00089 0.00090 2.81504 D40 -1.41005 -0.00030 0.00000 0.01387 0.01387 -1.39618 D41 0.68601 -0.00066 0.00000 0.01715 0.01715 0.70316 D42 -0.03195 -0.00098 0.00000 0.00553 0.00557 -0.02638 D43 3.03319 0.00222 0.00000 0.07171 0.07136 3.10455 D44 -2.83999 -0.00283 0.00000 -0.01609 -0.01594 -2.85593 D45 0.22515 0.00038 0.00000 0.05008 0.04985 0.27499 D46 1.78676 -0.00033 0.00000 -0.03980 -0.03946 1.74730 D47 -0.07527 0.00223 0.00000 -0.00204 -0.00210 -0.07737 D48 -2.68378 -0.00244 0.00000 -0.05080 -0.05101 -2.73479 D49 -1.71358 0.00143 0.00000 -0.01801 -0.01768 -1.73126 D50 2.70757 0.00399 0.00000 0.01975 0.01969 2.72725 D51 0.09906 -0.00067 0.00000 -0.02901 -0.02923 0.06983 D52 0.13451 -0.00094 0.00000 -0.00719 -0.00714 0.12738 D53 -2.94083 -0.00338 0.00000 -0.06330 -0.06397 -3.00480 D54 2.97664 0.00316 0.00000 0.01182 0.01172 2.98836 D55 -0.18121 0.00269 0.00000 0.00662 0.00645 -0.17476 D56 -1.94060 0.00706 0.00000 0.08145 0.08164 -1.85897 D57 0.15894 -0.00280 0.00000 -0.00253 -0.00244 0.15650 D58 2.79523 0.00253 0.00000 0.04719 0.04730 2.84252 D59 1.18286 0.00647 0.00000 0.07542 0.07545 1.25832 D60 -3.00078 -0.00339 0.00000 -0.00855 -0.00862 -3.00940 D61 -0.36449 0.00194 0.00000 0.04116 0.04111 -0.32338 Item Value Threshold Converged? Maximum Force 0.032872 0.000450 NO RMS Force 0.005566 0.000300 NO Maximum Displacement 0.553099 0.001800 NO RMS Displacement 0.146643 0.001200 NO Predicted change in Energy=-9.927570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081012 0.143341 -0.126495 2 6 0 0.000831 0.153588 1.374146 3 6 0 1.113585 0.098364 2.187401 4 6 0 1.126025 -0.050659 3.601694 5 6 0 0.031492 -0.223834 4.431266 6 6 0 0.212467 -0.496932 5.903176 7 8 0 -1.033041 -0.964035 6.411391 8 1 0 -0.861233 -1.414295 7.250701 9 1 0 0.499284 0.440920 6.412340 10 1 0 1.015859 -1.227745 6.053287 11 1 0 -0.923903 0.243683 4.206298 12 1 0 2.097795 -0.267135 4.046592 13 1 0 2.079924 0.006161 1.692993 14 1 0 -0.940051 0.480179 1.803805 15 1 0 0.981425 -0.371004 -0.475602 16 1 0 -0.783437 -0.356080 -0.574945 17 1 0 0.099895 1.170497 -0.519787 18 6 0 -0.978809 -2.171576 2.244198 19 6 0 0.132911 -2.987171 1.735468 20 8 0 0.869770 -3.428010 2.850204 21 6 0 0.186441 -3.073308 4.009787 22 8 0 0.534118 -3.474888 5.090157 23 6 0 -0.922510 -2.158702 3.620000 24 1 0 -1.749496 -1.966209 4.287975 25 8 0 0.442582 -3.293406 0.614921 26 1 0 -1.829905 -1.936043 1.620404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502816 0.000000 3 C 2.534234 1.379368 0.000000 4 C 3.876735 2.503947 1.422177 0.000000 5 C 4.572795 3.080483 2.511905 1.384263 0.000000 6 C 6.064995 4.580402 3.869544 2.516062 1.507930 7 O 6.723938 5.262301 4.855799 3.659265 2.366859 8 H 7.598491 6.142908 5.641369 4.373094 3.188003 9 H 6.558953 5.070939 4.283085 2.921333 2.141350 10 H 6.398712 4.983244 4.088176 2.721759 2.146571 11 H 4.448934 2.980661 2.872006 2.157404 1.087181 12 H 4.653016 3.422899 2.135146 1.090474 2.102251 13 H 2.706475 2.108561 1.089382 2.134546 3.427406 14 H 2.209545 1.084679 2.123758 2.789778 2.888439 15 H 1.094152 2.158316 2.707278 4.092416 5.000139 16 H 1.094441 2.161895 3.381681 4.602568 5.073830 17 H 1.100039 2.151952 3.083164 4.419363 5.144100 18 C 3.478828 2.668909 3.087712 3.281983 3.098012 19 C 3.642760 3.164232 3.269020 3.618311 3.861819 20 O 4.715657 3.970094 3.596396 3.469423 3.670042 21 C 5.240875 4.170601 3.773617 3.191514 2.884641 22 O 6.364773 5.221013 4.640033 3.780373 3.355015 23 C 4.510286 3.353074 3.360412 2.939503 2.304775 24 H 5.223840 4.005944 4.107567 3.522632 2.495661 25 O 3.534355 3.557153 3.798295 4.461313 4.914851 26 H 3.320707 2.789049 3.622765 4.027121 3.781191 6 7 8 9 10 6 C 0.000000 7 O 1.423994 0.000000 8 H 1.951976 0.967829 0.000000 9 H 1.105024 2.078923 2.448607 0.000000 10 H 1.096385 2.096611 2.234296 1.783314 0.000000 11 H 2.172382 2.516531 3.467161 2.632677 3.056002 12 H 2.655969 3.984982 4.509783 2.941657 2.473900 13 H 4.633156 5.735426 6.446411 4.995965 4.654773 14 H 4.368968 4.829518 5.767488 4.828232 4.980028 15 H 6.426193 7.200029 8.011217 6.952368 6.584950 16 H 6.555739 7.017178 7.897253 7.148618 6.923201 17 H 6.636825 7.340368 8.245326 6.981846 7.056617 18 C 4.196629 4.338962 5.064817 5.136468 4.402122 19 C 4.855658 5.226545 5.820658 5.810264 4.745391 20 O 4.282978 4.730107 5.139629 5.272067 3.888733 21 C 3.197391 3.421092 3.788597 4.268480 2.875748 22 O 3.103656 3.241300 3.295603 4.133150 2.491856 23 C 3.043443 3.038307 3.706735 4.071449 3.247282 24 H 2.935464 2.454904 3.141873 3.919720 3.362863 25 O 5.986557 6.418917 7.018872 6.896265 5.845633 26 H 4.958272 4.953114 5.736792 5.834186 5.315121 11 12 13 14 15 11 H 0.000000 12 H 3.068730 0.000000 13 H 3.923786 2.369480 0.000000 14 H 2.414159 3.849296 3.058958 0.000000 15 H 5.091984 4.659110 2.460032 3.100367 0.000000 16 H 4.820760 5.446835 3.670640 2.526323 1.767719 17 H 4.923721 5.187504 3.189450 2.637633 1.776308 18 C 3.112287 4.042402 3.795025 2.688355 3.805507 19 C 4.202413 4.074391 3.571092 3.630211 3.528900 20 O 4.305530 3.595903 3.820620 4.432194 4.518710 21 C 3.503414 3.395472 4.293709 4.331582 5.296523 22 O 4.090820 3.718036 5.103718 5.349377 6.388415 23 C 2.472894 3.589185 4.173080 3.203524 4.857446 24 H 2.360487 4.212691 5.028781 3.579262 5.717891 25 O 5.222669 4.865636 3.838004 4.191070 3.165443 26 H 3.501270 4.909019 4.366255 2.581396 3.840073 16 17 18 19 20 16 H 0.000000 17 H 1.764584 0.000000 18 C 3.358833 4.469079 0.000000 19 C 3.619439 4.730060 1.469667 0.000000 20 O 4.888915 5.752896 2.315840 1.407103 0.000000 21 C 5.416987 6.207609 2.299616 2.276579 1.391899 22 O 6.599719 7.296549 3.476645 3.413616 2.265447 23 C 4.567970 5.409872 1.377014 2.313381 2.327229 24 H 5.212847 6.031066 2.193892 3.331833 3.326349 25 O 3.398057 4.618596 2.435857 1.202207 2.279714 26 H 2.900161 4.237350 1.081183 2.229518 3.320635 21 22 23 24 25 21 C 0.000000 22 O 1.203888 0.000000 23 C 1.489366 2.452646 0.000000 24 H 2.247423 2.852105 1.080348 0.000000 25 O 3.411622 4.479849 3.490204 4.478614 0.000000 26 H 3.326886 4.471670 2.207108 2.668953 2.831541 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.364817 -1.497180 -0.294969 2 6 0 -1.865196 -1.586930 -0.255737 3 6 0 -1.140884 -1.568820 0.918017 4 6 0 0.273878 -1.494485 1.042556 5 6 0 1.195568 -1.371014 0.017166 6 6 0 2.660902 -1.174934 0.314153 7 8 0 3.290225 -0.741799 -0.887556 8 1 0 4.135947 -0.335511 -0.650118 9 1 0 3.095357 -2.136804 0.641466 10 1 0 2.785378 -0.448850 1.126168 11 1 0 1.022563 -1.831023 -0.952589 12 1 0 0.651219 -1.296673 2.046357 13 1 0 -1.704724 -1.445623 1.841954 14 1 0 -1.380240 -1.940638 -1.159195 15 1 0 -3.756438 -0.960439 0.574348 16 1 0 -3.716285 -0.979352 -1.192813 17 1 0 -3.812211 -2.502065 -0.306304 18 6 0 -0.798348 0.683978 -1.165619 19 6 0 -1.349654 1.531067 -0.098650 20 8 0 -0.275029 1.916391 0.723934 21 6 0 0.914633 1.497487 0.135200 22 8 0 1.983806 1.843380 0.567142 23 6 0 0.566049 0.598900 -1.000247 24 1 0 1.286315 0.367137 -1.771386 25 8 0 -2.473419 1.897558 0.120756 26 1 0 -1.364342 0.477196 -2.063311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9666516 0.5843183 0.4272557 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.0758810337 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.16D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998794 0.025906 0.004774 0.041424 Ang= 5.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.100741627 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 0.001101063 -0.001111928 0.001573285 2 6 0.010413198 0.007186187 0.005629142 3 6 -0.006633647 -0.001298695 -0.006627416 4 6 -0.006016232 -0.005372344 0.006512359 5 6 0.011888206 0.016159770 0.001367629 6 6 -0.002144767 0.002158794 -0.001148198 7 8 -0.000309189 0.000475644 0.001185221 8 1 -0.000202706 -0.001039459 0.000011294 9 1 0.000671188 -0.000374969 -0.000144544 10 1 -0.000214160 -0.000463229 0.000575515 11 1 -0.001184651 -0.003991276 -0.005197456 12 1 0.000729403 -0.000366100 -0.001586734 13 1 0.000246407 -0.001640277 0.000061409 14 1 -0.003579065 -0.004416491 0.001790599 15 1 0.000034200 0.000183189 0.000174437 16 1 -0.000607197 -0.000351439 0.000341593 17 1 -0.000657886 0.000025135 0.000197814 18 6 -0.005478106 -0.003887000 0.006056286 19 6 0.002117618 0.003409787 0.000512424 20 8 -0.000835751 -0.001223647 -0.001129432 21 6 0.004427418 0.005199186 0.000072815 22 8 -0.001616366 -0.000143871 -0.000225613 23 6 -0.006551475 -0.013684004 -0.011602604 24 1 0.002714371 0.001708060 0.002853473 25 8 0.000209705 -0.000817984 -0.000391600 26 1 0.001478421 0.003676962 -0.000861699 ------------------------------------------------------------------- Cartesian Forces: Max 0.016159770 RMS 0.004313357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011068021 RMS 0.002373625 Search for a saddle point. Step number 8 out of a maximum of 141 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 --- -0.04243 0.00221 0.00670 0.00741 0.01116 Eigenvalues --- 0.01333 0.01423 0.01602 0.01804 0.02123 Eigenvalues --- 0.02184 0.02188 0.02435 0.03121 0.03629 Eigenvalues --- 0.03939 0.05068 0.05256 0.05979 0.06638 Eigenvalues --- 0.07026 0.07098 0.07281 0.07681 0.08067 Eigenvalues --- 0.10158 0.12223 0.13637 0.13970 0.15180 Eigenvalues --- 0.15348 0.15656 0.15917 0.15966 0.16002 Eigenvalues --- 0.16085 0.16169 0.16444 0.18594 0.22199 Eigenvalues --- 0.22304 0.23899 0.24356 0.24950 0.25047 Eigenvalues --- 0.26736 0.30851 0.32073 0.32464 0.32661 Eigenvalues --- 0.33404 0.33736 0.34333 0.34432 0.34441 Eigenvalues --- 0.34907 0.34948 0.34970 0.35110 0.35278 Eigenvalues --- 0.35615 0.35797 0.40888 0.41982 0.44474 Eigenvalues --- 0.46118 0.46395 0.47286 0.50699 0.53543 Eigenvalues --- 1.03038 1.03327 Eigenvectors required to have negative eigenvalues: D41 D29 D28 D40 D39 1 0.26639 -0.26273 -0.25825 0.25782 0.25021 D27 D26 D25 R13 D24 1 -0.24861 -0.23492 -0.23044 -0.22095 -0.22079 RFO step: Lambda0=9.096593071D-06 Lambda=-1.04407195D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17268770 RMS(Int)= 0.00770456 Iteration 2 RMS(Cart)= 0.02191058 RMS(Int)= 0.00080992 Iteration 3 RMS(Cart)= 0.00019468 RMS(Int)= 0.00080642 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00080642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83991 -0.00228 0.00000 -0.01104 -0.01104 2.82887 R2 2.06765 -0.00011 0.00000 -0.00149 -0.00149 2.06616 R3 2.06819 0.00050 0.00000 0.00197 0.00197 2.07016 R4 2.07877 -0.00006 0.00000 -0.00018 -0.00018 2.07859 R5 2.60663 -0.01107 0.00000 -0.03295 -0.03295 2.57368 R6 2.04975 0.00248 0.00000 0.01248 0.01248 2.06222 R7 2.68752 -0.00327 0.00000 -0.01651 -0.01651 2.67102 R8 2.05863 0.00033 0.00000 0.00105 0.00105 2.05968 R9 2.61588 -0.00966 0.00000 -0.02684 -0.02684 2.58904 R10 2.06070 0.00008 0.00000 -0.00100 -0.00100 2.05969 R11 2.84957 0.00007 0.00000 -0.00209 -0.00209 2.84749 R12 2.05448 0.00040 0.00000 0.00070 0.00070 2.05517 R13 4.35539 0.00796 0.00000 0.12206 0.12206 4.47745 R14 2.69096 0.00106 0.00000 0.00653 0.00653 2.69749 R15 2.08819 -0.00021 0.00000 -0.00173 -0.00173 2.08646 R16 2.07187 0.00023 0.00000 0.00360 0.00360 2.07547 R17 1.82893 0.00046 0.00000 0.00206 0.00206 1.83099 R18 2.77727 0.00066 0.00000 0.00190 0.00189 2.77916 R19 2.60218 -0.00452 0.00000 -0.01001 -0.00910 2.59308 R20 2.04314 0.00013 0.00000 0.00108 0.00108 2.04422 R21 2.65904 -0.00053 0.00000 0.00019 -0.00075 2.65829 R22 2.27184 0.00063 0.00000 0.00190 0.00190 2.27374 R23 2.63031 0.00021 0.00000 -0.00043 -0.00102 2.62929 R24 2.27502 -0.00062 0.00000 -0.00055 -0.00055 2.27447 R25 2.81449 -0.00119 0.00000 -0.00688 -0.00627 2.80823 R26 2.04156 -0.00001 0.00000 0.00144 0.00144 2.04300 A1 1.94520 0.00013 0.00000 0.00404 0.00404 1.94924 A2 1.94994 -0.00090 0.00000 -0.01041 -0.01042 1.93952 A3 1.93003 -0.00017 0.00000 -0.00229 -0.00231 1.92772 A4 1.88047 0.00044 0.00000 0.00288 0.00288 1.88335 A5 1.88677 0.00036 0.00000 0.00599 0.00598 1.89275 A6 1.86832 0.00020 0.00000 0.00025 0.00022 1.86854 A7 2.14768 0.00060 0.00000 0.00580 0.00467 2.15236 A8 2.03072 0.00001 0.00000 0.00325 0.00209 2.03281 A9 2.06949 0.00009 0.00000 0.01272 0.01162 2.08110 A10 2.21126 -0.00798 0.00000 -0.05398 -0.05511 2.15615 A11 2.03914 0.00396 0.00000 0.03088 0.02975 2.06889 A12 2.02050 0.00383 0.00000 0.03626 0.03513 2.05563 A13 2.21700 -0.00851 0.00000 -0.06977 -0.06994 2.14706 A14 2.02008 0.00234 0.00000 0.02161 0.02141 2.04149 A15 2.02116 0.00599 0.00000 0.05688 0.05675 2.07791 A16 2.10916 0.00125 0.00000 0.02927 0.02811 2.13727 A17 2.11419 -0.00042 0.00000 -0.01201 -0.01577 2.09842 A18 1.79401 -0.00471 0.00000 -0.06719 -0.06707 1.72694 A19 1.96637 0.00033 0.00000 0.02713 0.02640 1.99277 A20 1.81442 0.00410 0.00000 0.01018 0.01105 1.82547 A21 1.49515 -0.00186 0.00000 -0.04008 -0.04070 1.45445 A22 1.87843 0.00097 0.00000 0.00428 0.00428 1.88271 A23 1.90414 0.00007 0.00000 -0.00093 -0.00094 1.90320 A24 1.92017 -0.00002 0.00000 -0.00399 -0.00401 1.91616 A25 1.91875 -0.00009 0.00000 -0.00002 -0.00002 1.91873 A26 1.95347 -0.00073 0.00000 0.00529 0.00529 1.95877 A27 1.88856 -0.00018 0.00000 -0.00472 -0.00473 1.88383 A28 1.88267 0.00073 0.00000 0.00847 0.00847 1.89113 A29 1.89664 -0.00017 0.00000 -0.00254 -0.00327 1.89337 A30 2.11372 0.00032 0.00000 0.01615 0.01277 2.12649 A31 2.22257 0.00049 0.00000 0.02482 0.02156 2.24413 A32 1.87105 -0.00004 0.00000 0.00260 0.00249 1.87354 A33 2.29009 0.00052 0.00000 0.00376 0.00375 2.29383 A34 2.12200 -0.00048 0.00000 -0.00620 -0.00621 2.11579 A35 1.89977 -0.00062 0.00000 0.00110 0.00017 1.89994 A36 2.11863 0.00134 0.00000 0.01092 0.00956 2.12819 A37 1.87968 -0.00038 0.00000 0.00195 0.00195 1.88163 A38 2.28463 -0.00094 0.00000 -0.01126 -0.01253 2.27210 A39 1.95676 -0.00092 0.00000 -0.05277 -0.05270 1.90407 A40 1.68626 -0.00209 0.00000 -0.02269 -0.02331 1.66296 A41 1.52041 -0.00007 0.00000 -0.02348 -0.02248 1.49792 A42 1.86104 0.00149 0.00000 0.00643 0.00564 1.86668 A43 2.19953 0.00019 0.00000 0.03706 0.03473 2.23426 A44 2.11480 -0.00031 0.00000 0.00463 0.00237 2.11716 D1 0.47415 -0.00154 0.00000 -0.05359 -0.05353 0.42062 D2 -2.95432 0.00125 0.00000 0.03485 0.03481 -2.91951 D3 2.57899 -0.00151 0.00000 -0.05431 -0.05427 2.52472 D4 -0.84948 0.00128 0.00000 0.03414 0.03407 -0.81541 D5 -1.62509 -0.00196 0.00000 -0.06229 -0.06223 -1.68732 D6 1.22963 0.00083 0.00000 0.02615 0.02611 1.25574 D7 -3.00627 -0.00003 0.00000 -0.12000 -0.11980 -3.12607 D8 -0.04051 -0.00081 0.00000 -0.02214 -0.02199 -0.06250 D9 0.42821 -0.00287 0.00000 -0.20880 -0.20895 0.21926 D10 -2.88921 -0.00366 0.00000 -0.11094 -0.11114 -3.00035 D11 0.04985 -0.00131 0.00000 0.05148 0.05171 0.10156 D12 2.94163 -0.00117 0.00000 0.10392 0.10383 3.04546 D13 -2.91754 -0.00056 0.00000 -0.04512 -0.04503 -2.96257 D14 -0.02577 -0.00042 0.00000 0.00732 0.00710 -0.01867 D15 3.04104 -0.00041 0.00000 0.05128 0.05154 3.09257 D16 -0.58465 0.00252 0.00000 0.16651 0.16583 -0.41882 D17 1.03274 -0.00271 0.00000 0.07417 0.07494 1.10768 D18 0.14939 -0.00010 0.00000 0.00317 0.00320 0.15260 D19 2.80689 0.00283 0.00000 0.11840 0.11749 2.92438 D20 -1.85891 -0.00240 0.00000 0.02606 0.02660 -1.83230 D21 -2.88403 0.00158 0.00000 -0.05912 -0.05865 -2.94269 D22 1.31784 0.00109 0.00000 -0.06104 -0.06057 1.25727 D23 -0.75140 0.00128 0.00000 -0.05236 -0.05190 -0.80331 D24 0.70394 -0.00090 0.00000 -0.15511 -0.15567 0.54828 D25 -1.37737 -0.00139 0.00000 -0.15702 -0.15758 -1.53495 D26 2.83658 -0.00119 0.00000 -0.14835 -0.14892 2.68766 D27 -0.88625 -0.00064 0.00000 -0.12174 -0.12164 -1.00789 D28 -2.96757 -0.00113 0.00000 -0.12366 -0.12356 -3.09112 D29 1.24638 -0.00094 0.00000 -0.11498 -0.11489 1.13149 D30 -0.77000 -0.00108 0.00000 -0.12040 -0.12140 -0.89140 D31 1.16704 -0.00068 0.00000 -0.13890 -0.13874 1.02831 D32 -3.00335 -0.00102 0.00000 -0.13696 -0.13804 -3.14139 D33 -2.98205 -0.00216 0.00000 -0.12609 -0.12660 -3.10865 D34 -1.04501 -0.00176 0.00000 -0.14458 -0.14394 -1.18895 D35 1.06778 -0.00210 0.00000 -0.14264 -0.14324 0.92454 D36 1.34124 -0.00214 0.00000 -0.14473 -0.14430 1.19694 D37 -3.00491 -0.00174 0.00000 -0.16323 -0.16163 3.11665 D38 -0.89212 -0.00208 0.00000 -0.16129 -0.16093 -1.05305 D39 2.81504 -0.00065 0.00000 -0.04079 -0.04078 2.77426 D40 -1.39618 -0.00004 0.00000 -0.03940 -0.03940 -1.43558 D41 0.70316 -0.00082 0.00000 -0.04190 -0.04191 0.66125 D42 -0.02638 0.00025 0.00000 0.05440 0.05442 0.02804 D43 3.10455 0.00011 0.00000 0.07196 0.07198 -3.10665 D44 -2.85593 -0.00176 0.00000 -0.06516 -0.06509 -2.92102 D45 0.27499 -0.00191 0.00000 -0.04760 -0.04753 0.22747 D46 1.74730 -0.00150 0.00000 -0.06432 -0.06439 1.68291 D47 -0.07737 0.00055 0.00000 -0.01943 -0.01937 -0.09674 D48 -2.73479 -0.00226 0.00000 -0.11912 -0.12101 -2.85580 D49 -1.73126 0.00062 0.00000 0.06231 0.06312 -1.66815 D50 2.72725 0.00268 0.00000 0.10719 0.10813 2.83539 D51 0.06983 -0.00014 0.00000 0.00750 0.00650 0.07633 D52 0.12738 -0.00115 0.00000 -0.06912 -0.06912 0.05826 D53 -3.00480 -0.00103 0.00000 -0.08469 -0.08458 -3.08938 D54 2.98836 0.00096 0.00000 -0.01146 -0.01254 2.97582 D55 -0.17476 0.00159 0.00000 0.05796 0.05792 -0.11683 D56 -1.85897 0.00017 0.00000 0.04130 0.04126 -1.81771 D57 0.15650 -0.00123 0.00000 -0.02261 -0.02265 0.13385 D58 2.84252 0.00155 0.00000 0.08209 0.08153 2.92406 D59 1.25832 0.00093 0.00000 0.12011 0.11993 1.37825 D60 -3.00940 -0.00047 0.00000 0.05619 0.05602 -2.95338 D61 -0.32338 0.00231 0.00000 0.16089 0.16021 -0.16317 Item Value Threshold Converged? Maximum Force 0.011068 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.614749 0.001800 NO RMS Displacement 0.169187 0.001200 NO Predicted change in Energy=-8.477441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037339 0.183010 -0.004554 2 6 0 0.010133 0.093028 1.488960 3 6 0 1.160457 -0.106447 2.190262 4 6 0 1.208136 -0.210221 3.599082 5 6 0 0.085640 -0.235031 4.384230 6 6 0 0.148536 -0.408035 5.879769 7 8 0 -1.176878 -0.655976 6.348193 8 1 0 -1.118819 -1.088983 7.213028 9 1 0 0.540928 0.518898 6.333504 10 1 0 0.837674 -1.225527 6.130839 11 1 0 -0.843604 0.201097 4.024980 12 1 0 2.170905 -0.461598 4.043899 13 1 0 2.086383 -0.265125 1.637593 14 1 0 -0.895939 0.384341 2.022874 15 1 0 0.810790 -0.328879 -0.467256 16 1 0 -0.956472 -0.264674 -0.398065 17 1 0 -0.027049 1.234664 -0.326723 18 6 0 -0.937171 -2.208313 2.219965 19 6 0 0.237732 -2.907737 1.678421 20 8 0 0.976012 -3.395962 2.771766 21 6 0 0.287439 -3.105029 3.945268 22 8 0 0.620273 -3.560679 5.008400 23 6 0 -0.875006 -2.250083 3.590120 24 1 0 -1.668665 -2.058435 4.298766 25 8 0 0.606075 -3.087035 0.547094 26 1 0 -1.767136 -1.915567 1.590961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496975 0.000000 3 C 2.517085 1.361932 0.000000 4 C 3.833018 2.445360 1.413441 0.000000 5 C 4.410364 2.914775 2.446480 1.370062 0.000000 6 C 5.916852 4.421473 3.837630 2.522581 1.506825 7 O 6.508443 5.057879 4.801407 3.666688 2.372403 8 H 7.408175 5.952868 5.602558 4.387203 3.190933 9 H 6.373240 4.892107 4.235720 2.907549 2.139010 10 H 6.355522 4.895962 4.109096 2.752795 2.144126 11 H 4.109445 2.678048 2.734417 2.135465 1.087549 12 H 4.656375 3.391792 2.140819 1.089944 2.124968 13 H 2.721703 2.112151 1.089936 2.149831 3.398219 14 H 2.210926 1.091281 2.120768 2.695379 2.631183 15 H 1.093364 2.155421 2.689636 4.087428 4.906278 16 H 1.095481 2.150149 3.347516 4.545952 4.894612 17 H 1.099943 2.145092 3.089331 4.361802 4.936171 18 C 3.387714 2.593824 2.969641 3.239858 3.102262 19 C 3.529983 3.015342 2.993430 3.450683 3.806296 20 O 4.641538 3.840777 3.345605 3.299588 3.658454 21 C 5.149541 4.042019 3.582416 3.057359 2.910378 22 O 6.291055 5.109628 4.490592 3.682028 3.425691 23 C 4.420782 3.269329 3.270763 2.915579 2.369365 24 H 5.118971 3.916907 4.032366 3.490192 2.531737 25 O 3.378090 3.369727 3.448368 4.237118 4.809199 26 H 3.153077 2.683942 3.493262 3.974041 3.749578 6 7 8 9 10 6 C 0.000000 7 O 1.427452 0.000000 8 H 1.961494 0.968920 0.000000 9 H 1.104106 2.081202 2.472571 0.000000 10 H 1.098290 2.104769 2.240010 1.781053 0.000000 11 H 2.189892 2.498592 3.450174 2.710573 3.049031 12 H 2.731898 4.068809 4.610778 2.976657 2.591604 13 H 4.666019 5.743813 6.483636 5.005467 4.761397 14 H 4.073626 4.457529 5.399820 4.545792 4.740513 15 H 6.381972 7.106909 7.955370 6.858708 6.658795 16 H 6.375955 6.761190 7.657322 6.940476 6.838771 17 H 6.422603 7.032149 7.964869 6.722614 6.964222 18 C 4.220655 4.416953 5.120213 5.152054 4.405778 19 C 4.889560 5.373855 5.981636 5.788225 4.797268 20 O 4.390001 4.993324 5.425429 5.310499 4.001661 21 C 3.321953 3.730433 4.089041 4.347502 2.934622 22 O 3.304692 3.669073 3.740870 4.290122 2.600013 23 C 3.111796 3.199886 3.812225 4.147081 3.230827 24 H 2.919865 2.531580 3.120111 3.957917 3.214337 25 O 5.985299 6.537714 7.169529 6.818323 5.890420 26 H 4.933186 4.956432 5.719370 5.809087 5.279363 11 12 13 14 15 11 H 0.000000 12 H 3.086550 0.000000 13 H 3.808124 2.415792 0.000000 14 H 2.011155 3.769043 3.076442 0.000000 15 H 4.816438 4.713602 2.462030 3.101992 0.000000 16 H 4.448934 5.436020 3.660994 2.507156 1.769781 17 H 4.546685 5.177900 3.251846 2.645492 1.779435 18 C 3.011992 4.004732 3.641018 2.600462 3.716018 19 C 4.042336 3.913596 3.225302 3.498805 3.403356 20 O 4.221420 3.414173 3.510187 4.284359 4.463806 21 C 3.495152 3.247291 4.077575 4.155922 5.239396 22 O 4.154638 3.597085 4.936851 5.174500 6.361103 23 C 2.489654 3.561203 4.064757 3.065435 4.795335 24 H 2.420986 4.166190 4.939452 3.426944 5.643937 25 O 5.000907 4.644271 3.368038 4.060102 2.945886 26 H 3.355239 4.862005 4.192344 2.497021 3.660538 16 17 18 19 20 16 H 0.000000 17 H 1.765483 0.000000 18 C 3.260704 4.378131 0.000000 19 C 3.567030 4.609793 1.470666 0.000000 20 O 4.856675 5.661225 2.318461 1.406707 0.000000 21 C 5.336617 6.097684 2.297921 2.275959 1.391359 22 O 6.525308 7.202630 3.468414 3.414884 2.270729 23 C 4.455795 5.310758 1.372201 2.307659 2.325728 24 H 5.077895 5.910546 2.208837 3.349906 3.333920 25 O 3.361637 4.454379 2.439724 1.203214 2.276281 26 H 2.709032 4.077913 1.081752 2.238648 3.333276 21 22 23 24 25 21 C 0.000000 22 O 1.203597 0.000000 23 C 1.486049 2.442343 0.000000 24 H 2.246478 2.828349 1.081111 0.000000 25 O 3.413127 4.486400 3.486272 4.506384 0.000000 26 H 3.343480 4.481630 2.214595 2.713358 2.845018 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.100812 -1.767456 -0.347310 2 6 0 -1.620430 -1.646291 -0.160964 3 6 0 -1.039181 -1.339005 1.031757 4 6 0 0.356771 -1.205645 1.208813 5 6 0 1.249470 -1.259712 0.170913 6 6 0 2.729489 -1.054507 0.365735 7 8 0 3.324993 -0.908961 -0.923377 8 1 0 4.175323 -0.456739 -0.817353 9 1 0 3.151273 -1.937094 0.877780 10 1 0 2.902417 -0.178082 1.004652 11 1 0 0.988944 -1.778107 -0.748954 12 1 0 0.700967 -0.866965 2.185953 13 1 0 -1.682858 -1.114160 1.882102 14 1 0 -0.996048 -2.001986 -0.982257 15 1 0 -3.650806 -1.195486 0.404889 16 1 0 -3.405385 -1.405039 -1.335220 17 1 0 -3.411737 -2.820384 -0.279906 18 6 0 -0.822101 0.581469 -1.222886 19 6 0 -1.484970 1.365992 -0.170277 20 8 0 -0.475551 1.933975 0.628030 21 6 0 0.763554 1.608537 0.085269 22 8 0 1.783602 2.109813 0.481336 23 6 0 0.534566 0.653542 -1.030029 24 1 0 1.320604 0.409716 -1.731097 25 8 0 -2.649102 1.554369 0.068541 26 1 0 -1.362361 0.209208 -2.082961 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9698169 0.5938152 0.4391050 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 923.2834684339 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998783 0.035511 0.004303 -0.033953 Ang= 5.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.104516596 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001741731 -0.001677378 -0.000849712 2 6 0.000662607 0.004923210 -0.004779737 3 6 0.002091967 0.008284063 -0.007370284 4 6 -0.001154759 -0.004155824 0.009735218 5 6 0.009468057 0.011068047 0.009504215 6 6 -0.002041944 0.001366811 -0.001572974 7 8 0.000365556 -0.001827278 -0.000271510 8 1 0.000551333 0.000427116 -0.000518245 9 1 0.000417557 -0.000361740 0.000450595 10 1 -0.001105927 -0.000304092 0.000618264 11 1 0.000377448 -0.002971538 0.000582915 12 1 -0.000996342 -0.000595579 0.000960658 13 1 -0.001130098 -0.000802720 0.000221804 14 1 0.002638418 -0.000882703 -0.002590672 15 1 0.000285435 0.000117780 0.000102160 16 1 -0.000107292 0.000249921 -0.001053761 17 1 -0.000432250 -0.000220520 -0.000036139 18 6 -0.004744196 -0.003614847 0.007866850 19 6 0.002888404 -0.000346168 -0.001888442 20 8 0.000758034 0.002170168 -0.000366725 21 6 -0.004656184 -0.001744889 -0.000967754 22 8 0.002064669 0.002526101 0.001315342 23 6 -0.005468360 -0.012026844 -0.011646450 24 1 0.001707175 0.001440418 0.001503570 25 8 -0.001743716 -0.001926179 0.000770612 26 1 0.001046140 0.000884665 0.000280200 ------------------------------------------------------------------- Cartesian Forces: Max 0.012026844 RMS 0.003791867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019024231 RMS 0.004171349 Search for a saddle point. Step number 9 out of a maximum of 141 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 --- -0.04828 0.00324 0.00705 0.00741 0.01194 Eigenvalues --- 0.01328 0.01446 0.01592 0.01838 0.02137 Eigenvalues --- 0.02179 0.02284 0.02564 0.03084 0.03762 Eigenvalues --- 0.03901 0.05069 0.05271 0.05985 0.06668 Eigenvalues --- 0.06996 0.07098 0.07286 0.07662 0.08319 Eigenvalues --- 0.10149 0.12229 0.13252 0.13978 0.15058 Eigenvalues --- 0.15318 0.15722 0.15901 0.15978 0.16008 Eigenvalues --- 0.16080 0.16269 0.16455 0.18583 0.22202 Eigenvalues --- 0.22415 0.23891 0.24415 0.24942 0.24990 Eigenvalues --- 0.28024 0.30884 0.32075 0.32463 0.32693 Eigenvalues --- 0.33404 0.33736 0.34333 0.34432 0.34441 Eigenvalues --- 0.34907 0.34950 0.34971 0.35104 0.35316 Eigenvalues --- 0.35615 0.35798 0.40853 0.41983 0.44439 Eigenvalues --- 0.46125 0.46401 0.47291 0.51304 0.53543 Eigenvalues --- 1.03039 1.03328 Eigenvectors required to have negative eigenvalues: R13 D41 D40 D39 D9 1 -0.27619 0.26298 0.25519 0.24898 0.22239 D17 D29 D28 D27 D16 1 -0.20556 -0.18334 -0.17697 -0.16984 -0.16149 RFO step: Lambda0=6.029276188D-03 Lambda=-9.82083106D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08371141 RMS(Int)= 0.00281063 Iteration 2 RMS(Cart)= 0.00498805 RMS(Int)= 0.00026287 Iteration 3 RMS(Cart)= 0.00001773 RMS(Int)= 0.00026268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82887 0.00181 0.00000 0.00791 0.00791 2.83679 R2 2.06616 0.00012 0.00000 0.00051 0.00051 2.06667 R3 2.07016 0.00037 0.00000 0.00247 0.00247 2.07263 R4 2.07859 -0.00021 0.00000 -0.00132 -0.00132 2.07728 R5 2.57368 0.00401 0.00000 0.01967 0.01967 2.59335 R6 2.06222 -0.00369 0.00000 -0.00855 -0.00855 2.05368 R7 2.67102 0.01696 0.00000 0.02666 0.02666 2.69768 R8 2.05968 -0.00096 0.00000 -0.00319 -0.00319 2.05649 R9 2.58904 0.00344 0.00000 0.01137 0.01137 2.60041 R10 2.05969 -0.00035 0.00000 -0.00161 -0.00161 2.05809 R11 2.84749 -0.00128 0.00000 -0.00787 -0.00787 2.83962 R12 2.05517 -0.00171 0.00000 -0.00512 -0.00512 2.05005 R13 4.47745 0.01510 0.00000 0.06518 0.06518 4.54263 R14 2.69749 -0.00087 0.00000 -0.00273 -0.00273 2.69476 R15 2.08646 0.00003 0.00000 -0.00011 -0.00011 2.08634 R16 2.07547 -0.00033 0.00000 0.00158 0.00158 2.07704 R17 1.83099 -0.00062 0.00000 -0.00066 -0.00066 1.83033 R18 2.77916 0.00181 0.00000 0.00505 0.00482 2.78398 R19 2.59308 -0.00657 0.00000 -0.00423 -0.00419 2.58889 R20 2.04422 -0.00073 0.00000 -0.00102 -0.00102 2.04320 R21 2.65829 -0.00091 0.00000 -0.00421 -0.00438 2.65391 R22 2.27374 -0.00097 0.00000 -0.00139 -0.00139 2.27236 R23 2.62929 0.00013 0.00000 0.00447 0.00458 2.63387 R24 2.27447 0.00078 0.00000 0.00091 0.00091 2.27538 R25 2.80823 -0.00204 0.00000 -0.00940 -0.00913 2.79909 R26 2.04300 -0.00001 0.00000 0.00118 0.00118 2.04419 A1 1.94924 -0.00045 0.00000 -0.00264 -0.00265 1.94659 A2 1.93952 0.00153 0.00000 0.01105 0.01105 1.95057 A3 1.92772 -0.00012 0.00000 -0.00232 -0.00233 1.92539 A4 1.88335 -0.00029 0.00000 -0.00142 -0.00143 1.88193 A5 1.89275 0.00007 0.00000 -0.00063 -0.00064 1.89211 A6 1.86854 -0.00077 0.00000 -0.00431 -0.00431 1.86422 A7 2.15236 0.00150 0.00000 0.00236 0.00236 2.15472 A8 2.03281 -0.00151 0.00000 -0.00480 -0.00480 2.02800 A9 2.08110 0.00017 0.00000 0.00318 0.00317 2.08428 A10 2.15615 0.01361 0.00000 0.02682 0.02567 2.18182 A11 2.06889 -0.00699 0.00000 -0.02163 -0.02276 2.04612 A12 2.05563 -0.00662 0.00000 -0.01121 -0.01240 2.04323 A13 2.14706 0.01902 0.00000 0.02411 0.02411 2.17117 A14 2.04149 -0.00723 0.00000 -0.00523 -0.00523 2.03627 A15 2.07791 -0.01107 0.00000 -0.01966 -0.01965 2.05825 A16 2.13727 -0.00219 0.00000 0.01588 0.01577 2.15305 A17 2.09842 0.00175 0.00000 0.00404 0.00394 2.10235 A18 1.72694 0.01326 0.00000 0.00316 0.00333 1.73027 A19 1.99277 0.00002 0.00000 -0.00847 -0.00890 1.98387 A20 1.82547 -0.01242 0.00000 -0.02009 -0.02009 1.80538 A21 1.45445 0.00005 0.00000 -0.01887 -0.01902 1.43542 A22 1.88271 -0.00043 0.00000 -0.01983 -0.01986 1.86285 A23 1.90320 0.00066 0.00000 0.01093 0.01097 1.91417 A24 1.91616 0.00072 0.00000 0.00166 0.00153 1.91769 A25 1.91873 0.00062 0.00000 0.01378 0.01386 1.93259 A26 1.95877 -0.00122 0.00000 -0.00577 -0.00587 1.95289 A27 1.88383 -0.00029 0.00000 -0.00004 -0.00007 1.88377 A28 1.89113 -0.00108 0.00000 -0.00649 -0.00649 1.88465 A29 1.89337 0.00079 0.00000 0.00064 0.00026 1.89364 A30 2.12649 -0.00020 0.00000 -0.00544 -0.00555 2.12094 A31 2.24413 -0.00053 0.00000 -0.00227 -0.00243 2.24170 A32 1.87354 -0.00103 0.00000 -0.00373 -0.00429 1.86925 A33 2.29383 0.00033 0.00000 -0.00456 -0.00456 2.28928 A34 2.11579 0.00070 0.00000 0.00809 0.00808 2.12387 A35 1.89994 -0.00106 0.00000 0.00001 -0.00008 1.89986 A36 2.12819 -0.00011 0.00000 0.00127 0.00005 2.12824 A37 1.88163 0.00027 0.00000 -0.00200 -0.00270 1.87893 A38 2.27210 -0.00012 0.00000 0.00473 0.00350 2.27559 A39 1.90407 0.00867 0.00000 -0.00264 -0.00270 1.90137 A40 1.66296 -0.00435 0.00000 -0.01745 -0.01748 1.64547 A41 1.49792 -0.00424 0.00000 0.00311 0.00314 1.50106 A42 1.86668 0.00085 0.00000 0.00305 0.00312 1.86980 A43 2.23426 -0.00045 0.00000 0.00362 0.00356 2.23781 A44 2.11716 -0.00046 0.00000 -0.00100 -0.00113 2.11604 D1 0.42062 -0.00085 0.00000 0.01143 0.01143 0.43205 D2 -2.91951 0.00009 0.00000 0.01601 0.01600 -2.90351 D3 2.52472 -0.00048 0.00000 0.01543 0.01544 2.54016 D4 -0.81541 0.00046 0.00000 0.02001 0.02001 -0.79540 D5 -1.68732 -0.00055 0.00000 0.01559 0.01559 -1.67173 D6 1.25574 0.00039 0.00000 0.02017 0.02016 1.27590 D7 -3.12607 0.00130 0.00000 0.11359 0.11342 -3.01265 D8 -0.06250 0.00110 0.00000 0.01994 0.02012 -0.04238 D9 0.21926 0.00051 0.00000 0.10974 0.10957 0.32883 D10 -3.00035 0.00031 0.00000 0.01610 0.01626 -2.98409 D11 0.10156 -0.00022 0.00000 -0.04518 -0.04526 0.05629 D12 3.04546 0.00254 0.00000 -0.05212 -0.05221 2.99325 D13 -2.96257 0.00001 0.00000 0.04825 0.04834 -2.91423 D14 -0.01867 0.00277 0.00000 0.04131 0.04139 0.02272 D15 3.09257 0.00315 0.00000 -0.03449 -0.03453 3.05804 D16 -0.41882 0.00184 0.00000 0.00103 0.00111 -0.41771 D17 1.10768 0.00977 0.00000 -0.01860 -0.01864 1.08904 D18 0.15260 -0.00017 0.00000 -0.02909 -0.02914 0.12346 D19 2.92438 -0.00148 0.00000 0.00643 0.00651 2.93089 D20 -1.83230 0.00645 0.00000 -0.01320 -0.01324 -1.84555 D21 -2.94269 -0.00149 0.00000 -0.10338 -0.10340 -3.04609 D22 1.25727 -0.00236 0.00000 -0.11461 -0.11457 1.14270 D23 -0.80331 -0.00282 0.00000 -0.12199 -0.12196 -0.92527 D24 0.54828 -0.00063 0.00000 -0.13900 -0.13896 0.40932 D25 -1.53495 -0.00150 0.00000 -0.15024 -0.15013 -1.68509 D26 2.68766 -0.00196 0.00000 -0.15762 -0.15753 2.53013 D27 -1.00789 0.00484 0.00000 -0.10668 -0.10680 -1.11470 D28 -3.09112 0.00397 0.00000 -0.11791 -0.11798 3.07408 D29 1.13149 0.00351 0.00000 -0.12529 -0.12537 1.00612 D30 -0.89140 -0.00206 0.00000 0.01244 0.01236 -0.87903 D31 1.02831 -0.00095 0.00000 0.00813 0.00822 1.03653 D32 -3.14139 -0.00155 0.00000 0.00783 0.00784 -3.13355 D33 -3.10865 -0.00064 0.00000 0.00138 0.00138 -3.10727 D34 -1.18895 0.00047 0.00000 -0.00293 -0.00276 -1.19171 D35 0.92454 -0.00013 0.00000 -0.00322 -0.00315 0.92139 D36 1.19694 -0.00087 0.00000 0.01423 0.01406 1.21100 D37 3.11665 0.00024 0.00000 0.00992 0.00992 3.12657 D38 -1.05305 -0.00036 0.00000 0.00962 0.00954 -1.04351 D39 2.77426 -0.00026 0.00000 0.12910 0.12919 2.90345 D40 -1.43558 0.00063 0.00000 0.13837 0.13835 -1.29723 D41 0.66125 -0.00011 0.00000 0.14393 0.14386 0.80511 D42 0.02804 -0.00097 0.00000 -0.05023 -0.05019 -0.02215 D43 -3.10665 -0.00120 0.00000 -0.01385 -0.01392 -3.12057 D44 -2.92102 -0.00122 0.00000 -0.01508 -0.01510 -2.93613 D45 0.22747 -0.00145 0.00000 0.02130 0.02117 0.24863 D46 1.68291 -0.00136 0.00000 0.00632 0.00630 1.68920 D47 -0.09674 -0.00015 0.00000 0.02572 0.02570 -0.07105 D48 -2.85580 0.00006 0.00000 0.01007 0.00999 -2.84581 D49 -1.66815 -0.00103 0.00000 -0.03234 -0.03237 -1.70051 D50 2.83539 0.00018 0.00000 -0.01295 -0.01296 2.82242 D51 0.07633 0.00039 0.00000 -0.02859 -0.02867 0.04766 D52 0.05826 0.00169 0.00000 0.05447 0.05442 0.11268 D53 -3.08938 0.00189 0.00000 0.02252 0.02228 -3.06710 D54 2.97582 -0.00097 0.00000 0.03825 0.03798 3.01380 D55 -0.11683 -0.00173 0.00000 -0.03916 -0.03924 -0.15607 D56 -1.81771 -0.00661 0.00000 0.01587 0.01586 -1.80185 D57 0.13385 0.00125 0.00000 0.00735 0.00730 0.14115 D58 2.92406 0.00104 0.00000 0.02286 0.02283 2.94689 D59 1.37825 -0.00745 0.00000 -0.06997 -0.07001 1.30824 D60 -2.95338 0.00041 0.00000 -0.07848 -0.07857 -3.03195 D61 -0.16317 0.00019 0.00000 -0.06297 -0.06304 -0.22621 Item Value Threshold Converged? Maximum Force 0.019024 0.000450 NO RMS Force 0.004171 0.000300 NO Maximum Displacement 0.285908 0.001800 NO RMS Displacement 0.082894 0.001200 NO Predicted change in Energy=-2.399688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016751 0.093020 -0.034115 2 6 0 0.005290 0.114984 1.466726 3 6 0 1.151445 -0.023541 2.208653 4 6 0 1.196321 -0.157582 3.629187 5 6 0 0.085898 -0.228922 4.438793 6 6 0 0.157299 -0.473965 5.919619 7 8 0 -1.186084 -0.607695 6.378887 8 1 0 -1.160741 -0.977093 7.273889 9 1 0 0.656219 0.378007 6.413723 10 1 0 0.750980 -1.376823 6.120779 11 1 0 -0.860964 0.187183 4.111403 12 1 0 2.163251 -0.401769 4.066844 13 1 0 2.078538 -0.195885 1.665442 14 1 0 -0.911722 0.433344 1.955376 15 1 0 0.837632 -0.455840 -0.440094 16 1 0 -0.930530 -0.374563 -0.420530 17 1 0 0.008456 1.117718 -0.431234 18 6 0 -0.957910 -2.170779 2.217774 19 6 0 0.214308 -2.850722 1.639889 20 8 0 0.994818 -3.311558 2.712614 21 6 0 0.303461 -3.086918 3.901811 22 8 0 0.698879 -3.508835 4.957955 23 6 0 -0.880923 -2.256539 3.582899 24 1 0 -1.667272 -2.098626 4.308760 25 8 0 0.559287 -3.000204 0.497696 26 1 0 -1.806155 -1.890693 1.608632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501163 0.000000 3 C 2.531458 1.372340 0.000000 4 C 3.867057 2.483765 1.427549 0.000000 5 C 4.485654 2.992984 2.480140 1.376078 0.000000 6 C 5.983202 4.494243 3.868136 2.534905 1.502661 7 O 6.556290 5.105974 4.816236 3.665966 2.350611 8 H 7.474007 6.022907 5.649078 4.417148 3.186164 9 H 6.489123 4.996566 4.253128 2.886556 2.143356 10 H 6.374368 4.943860 4.158903 2.809432 2.142215 11 H 4.231653 2.783869 2.777526 2.140985 1.084839 12 H 4.670663 3.418252 2.149344 1.089093 2.117455 13 H 2.713337 2.105822 1.088247 2.153153 3.415140 14 H 2.207911 1.086758 2.128274 2.755845 2.757027 15 H 1.093635 2.157451 2.702078 4.095933 4.941673 16 H 1.096787 2.162671 3.372008 4.579387 4.966624 17 H 1.099247 2.146563 3.094818 4.418645 5.053375 18 C 3.328899 2.591629 3.009999 3.268909 3.129421 19 C 3.394303 2.978101 3.032272 3.489221 3.837211 20 O 4.489872 3.777909 3.330100 3.290635 3.648078 21 C 5.070114 4.033699 3.601409 3.074498 2.916132 22 O 6.197278 5.079548 4.462147 3.639227 3.376848 23 C 4.398865 3.299649 3.317432 2.953423 2.403857 24 H 5.136935 3.971737 4.081862 3.525570 2.566381 25 O 3.191031 3.309128 3.484042 4.276979 4.841110 26 H 3.136193 2.706328 3.548758 4.012628 3.788293 6 7 8 9 10 6 C 0.000000 7 O 1.426005 0.000000 8 H 1.955612 0.968569 0.000000 9 H 1.104046 2.089713 2.424362 0.000000 10 H 1.099125 2.100094 2.268067 1.781636 0.000000 11 H 2.177985 2.424669 3.383301 2.763862 3.013647 12 H 2.731635 4.075045 4.654575 2.896038 2.676544 13 H 4.676164 5.748383 6.523642 4.989841 4.796567 14 H 4.204906 4.552635 5.507987 4.726347 4.836513 15 H 6.396024 7.114562 7.985658 6.906737 6.625766 16 H 6.433563 6.808211 7.721407 7.056284 6.827937 17 H 6.548964 7.126130 8.069955 6.915215 7.050031 18 C 4.222147 4.450861 5.199070 5.167951 4.334065 19 C 4.895744 5.426820 6.094523 5.780093 4.747502 20 O 4.363284 5.050621 5.558902 5.236960 3.926607 21 C 3.304608 3.808044 4.238651 4.294165 2.836991 22 O 3.229325 3.740153 3.902749 4.150737 2.429063 23 C 3.117007 3.260270 3.916464 4.161394 3.142903 24 H 2.926337 2.596122 3.210358 3.995397 3.106824 25 O 5.995058 6.584742 7.277930 6.813302 5.855867 26 H 4.944378 4.978545 5.774631 5.856551 5.211763 11 12 13 14 15 11 H 0.000000 12 H 3.081351 0.000000 13 H 3.843194 2.411700 0.000000 14 H 2.170627 3.822456 3.069470 0.000000 15 H 4.900493 4.698157 2.457785 3.096638 0.000000 16 H 4.567145 5.450573 3.665746 2.509581 1.770138 17 H 4.717768 5.213893 3.225963 2.647830 1.778679 18 C 3.025759 4.036100 3.664054 2.617717 3.637203 19 C 4.061214 3.960538 3.244097 3.486053 3.232695 20 O 4.200206 3.415560 3.460988 4.269964 4.256689 21 C 3.481315 3.270487 4.063289 4.202085 5.104904 22 O 4.100037 3.548566 4.870291 5.210594 6.203141 23 C 2.500299 3.597412 4.084280 3.144081 4.730795 24 H 2.431873 4.196517 4.963733 3.538381 5.614704 25 O 5.023488 4.697168 3.396463 4.009732 2.725933 26 H 3.387450 4.900601 4.238684 2.514238 3.639463 16 17 18 19 20 16 H 0.000000 17 H 1.763154 0.000000 18 C 3.191831 4.331895 0.000000 19 C 3.418676 4.481120 1.473218 0.000000 20 O 4.706326 5.520433 2.315036 1.404388 0.000000 21 C 5.249975 6.044937 2.294853 2.275968 1.393781 22 O 6.434807 7.136177 3.470438 3.417234 2.273336 23 C 4.423996 5.318822 1.369982 2.308219 2.321393 24 H 5.087373 5.968289 2.209213 3.350950 3.332508 25 O 3.155422 4.257183 2.438955 1.202480 2.278704 26 H 2.680088 4.062562 1.081213 2.237165 3.329127 21 22 23 24 25 21 C 0.000000 22 O 1.204081 0.000000 23 C 1.481215 2.440245 0.000000 24 H 2.241901 2.829985 1.081737 0.000000 25 O 3.414815 4.491337 3.485071 4.504955 0.000000 26 H 3.337679 4.484590 2.210798 2.711681 2.839103 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.099220 -1.703151 -0.324757 2 6 0 -1.607239 -1.671442 -0.162039 3 6 0 -0.981715 -1.416335 1.032515 4 6 0 0.423988 -1.230163 1.197549 5 6 0 1.333357 -1.219766 0.164820 6 6 0 2.793550 -0.918813 0.352576 7 8 0 3.374786 -0.876957 -0.948923 8 1 0 4.253066 -0.476027 -0.871423 9 1 0 3.260661 -1.710671 0.963875 10 1 0 2.912979 0.034958 0.885617 11 1 0 1.108839 -1.721178 -0.770623 12 1 0 0.760944 -0.894607 2.177338 13 1 0 -1.615101 -1.189403 1.887855 14 1 0 -1.025181 -2.044915 -1.000353 15 1 0 -3.599247 -1.102194 0.440006 16 1 0 -3.409369 -1.323621 -1.305933 17 1 0 -3.469255 -2.735668 -0.251776 18 6 0 -0.829655 0.554716 -1.237272 19 6 0 -1.534508 1.305691 -0.183901 20 8 0 -0.553680 1.864127 0.651821 21 6 0 0.701504 1.626223 0.094559 22 8 0 1.703516 2.114575 0.549855 23 6 0 0.519153 0.693440 -1.041515 24 1 0 1.320516 0.498427 -1.741475 25 8 0 -2.707943 1.442698 0.040234 26 1 0 -1.347583 0.186949 -2.112212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9939789 0.5817976 0.4392742 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 922.8342785831 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999927 -0.003588 -0.000711 -0.011487 Ang= -1.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.105935820 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 0.000335366 0.001007740 0.000174501 2 6 0.007096667 0.003602003 0.000191814 3 6 -0.006380909 0.001360120 -0.003649572 4 6 -0.006568995 -0.001775364 0.005079684 5 6 0.013348908 0.011418448 0.000016622 6 6 -0.000795412 0.001004014 -0.001310636 7 8 0.000022353 -0.001565325 0.001251030 8 1 -0.000081888 -0.000027827 0.000172503 9 1 -0.000243952 -0.000053016 0.000412243 10 1 -0.000554192 0.000261748 0.000650564 11 1 -0.001176362 -0.001863405 -0.001648105 12 1 0.000346626 -0.000407470 -0.000232271 13 1 0.000901827 -0.000305582 0.000654296 14 1 -0.000463775 -0.001354178 0.000949026 15 1 -0.000244608 0.000275155 0.000118767 16 1 0.000761204 0.000146533 0.000858820 17 1 -0.000260075 0.000436682 -0.000377158 18 6 -0.005342409 -0.006794157 0.005376559 19 6 0.003056180 0.005548973 0.001059522 20 8 -0.000644339 -0.003253051 -0.000480887 21 6 0.003038549 0.006323423 -0.000039032 22 8 -0.000226115 -0.001615465 0.000072515 23 6 -0.007232737 -0.012154875 -0.010124637 24 1 0.001700734 0.002262649 0.000932037 25 8 -0.001160367 -0.004482025 -0.000317258 26 1 0.000767724 0.002004253 0.000209053 ------------------------------------------------------------------- Cartesian Forces: Max 0.013348908 RMS 0.003702448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013866594 RMS 0.003162214 Search for a saddle point. Step number 10 out of a maximum of 141 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 --- -0.02524 0.00048 0.00700 0.00740 0.01236 Eigenvalues --- 0.01362 0.01482 0.01714 0.01845 0.02137 Eigenvalues --- 0.02177 0.02332 0.02617 0.03023 0.03815 Eigenvalues --- 0.04090 0.05067 0.05353 0.05996 0.06383 Eigenvalues --- 0.06999 0.07103 0.07283 0.07647 0.07986 Eigenvalues --- 0.10202 0.12212 0.13396 0.13965 0.15049 Eigenvalues --- 0.15312 0.15675 0.15916 0.15969 0.16010 Eigenvalues --- 0.16083 0.16176 0.16449 0.18552 0.22203 Eigenvalues --- 0.22350 0.23918 0.24413 0.24933 0.25044 Eigenvalues --- 0.27445 0.30916 0.32086 0.32480 0.32687 Eigenvalues --- 0.33404 0.33737 0.34337 0.34433 0.34441 Eigenvalues --- 0.34909 0.34950 0.34974 0.35123 0.35317 Eigenvalues --- 0.35615 0.35798 0.40881 0.41985 0.44470 Eigenvalues --- 0.46118 0.46410 0.47285 0.51428 0.53543 Eigenvalues --- 1.03039 1.03329 Eigenvectors required to have negative eigenvalues: R13 D17 D16 D40 D41 1 -0.28994 -0.22537 -0.22199 0.20781 0.20664 D39 D10 D9 D32 D30 1 0.20017 0.19665 0.18885 0.18327 0.17911 RFO step: Lambda0=6.725171705D-03 Lambda=-7.77908669D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08509833 RMS(Int)= 0.00473946 Iteration 2 RMS(Cart)= 0.00530113 RMS(Int)= 0.00066165 Iteration 3 RMS(Cart)= 0.00005005 RMS(Int)= 0.00066010 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83679 -0.00081 0.00000 0.00133 0.00133 2.83812 R2 2.06667 -0.00037 0.00000 -0.00070 -0.00070 2.06597 R3 2.07263 -0.00100 0.00000 -0.00263 -0.00263 2.07000 R4 2.07728 0.00054 0.00000 0.00173 0.00173 2.07901 R5 2.59335 -0.00665 0.00000 -0.00754 -0.00754 2.58580 R6 2.05368 0.00042 0.00000 0.00249 0.00249 2.05616 R7 2.69768 0.00151 0.00000 -0.00398 -0.00398 2.69369 R8 2.05649 0.00049 0.00000 0.00185 0.00185 2.05834 R9 2.60041 -0.00567 0.00000 -0.01624 -0.01624 2.58417 R10 2.05809 0.00031 0.00000 0.00138 0.00138 2.05947 R11 2.83962 0.00114 0.00000 0.00141 0.00141 2.84102 R12 2.05005 0.00081 0.00000 0.00436 0.00436 2.05441 R13 4.54263 0.01387 0.00000 0.08616 0.08616 4.62879 R14 2.69476 0.00066 0.00000 -0.00154 -0.00154 2.69321 R15 2.08634 0.00003 0.00000 0.00069 0.00069 2.08703 R16 2.07704 -0.00040 0.00000 -0.00051 -0.00051 2.07654 R17 1.83033 0.00017 0.00000 0.00032 0.00032 1.83065 R18 2.78398 0.00183 0.00000 0.00445 0.00467 2.78865 R19 2.58889 -0.00495 0.00000 -0.00741 -0.00733 2.58156 R20 2.04320 -0.00020 0.00000 0.00024 0.00024 2.04344 R21 2.65391 -0.00077 0.00000 -0.00682 -0.00676 2.64714 R22 2.27236 0.00053 0.00000 -0.00059 -0.00059 2.27177 R23 2.63387 -0.00097 0.00000 0.00564 0.00547 2.63934 R24 2.27538 0.00056 0.00000 0.00097 0.00097 2.27635 R25 2.79909 0.00061 0.00000 0.00230 0.00211 2.80120 R26 2.04419 -0.00028 0.00000 -0.00078 -0.00078 2.04341 A1 1.94659 0.00014 0.00000 -0.00085 -0.00086 1.94573 A2 1.95057 -0.00092 0.00000 -0.00670 -0.00671 1.94386 A3 1.92539 0.00047 0.00000 0.00937 0.00937 1.93477 A4 1.88193 0.00023 0.00000 -0.00184 -0.00186 1.88007 A5 1.89211 -0.00005 0.00000 -0.00095 -0.00096 1.89114 A6 1.86422 0.00015 0.00000 0.00094 0.00095 1.86517 A7 2.15472 0.00038 0.00000 -0.00558 -0.00704 2.14768 A8 2.02800 0.00028 0.00000 0.00550 0.00389 2.03189 A9 2.08428 -0.00067 0.00000 -0.01681 -0.01820 2.06608 A10 2.18182 0.00432 0.00000 -0.00032 -0.00035 2.18147 A11 2.04612 -0.00086 0.00000 0.00716 0.00713 2.05326 A12 2.04323 -0.00295 0.00000 -0.00478 -0.00482 2.03842 A13 2.17117 0.00859 0.00000 -0.00183 -0.00188 2.16930 A14 2.03627 -0.00351 0.00000 -0.00066 -0.00070 2.03557 A15 2.05825 -0.00432 0.00000 -0.00052 -0.00056 2.05769 A16 2.15305 -0.00185 0.00000 0.01290 0.01286 2.16591 A17 2.10235 0.00078 0.00000 0.00374 0.00370 2.10605 A18 1.73027 0.01218 0.00000 0.00751 0.00759 1.73787 A19 1.98387 0.00064 0.00000 -0.00832 -0.00868 1.97519 A20 1.80538 -0.01141 0.00000 -0.01439 -0.01444 1.79094 A21 1.43542 0.00020 0.00000 -0.02334 -0.02346 1.41196 A22 1.86285 0.00234 0.00000 -0.00793 -0.00800 1.85485 A23 1.91417 -0.00017 0.00000 0.01245 0.01242 1.92659 A24 1.91769 0.00009 0.00000 0.00112 0.00100 1.91869 A25 1.93259 -0.00053 0.00000 0.01381 0.01382 1.94640 A26 1.95289 -0.00172 0.00000 -0.01731 -0.01736 1.93554 A27 1.88377 0.00000 0.00000 -0.00155 -0.00154 1.88223 A28 1.88465 0.00016 0.00000 -0.00405 -0.00405 1.88060 A29 1.89364 -0.00005 0.00000 0.00028 0.00001 1.89365 A30 2.12094 0.00045 0.00000 -0.00577 -0.00698 2.11395 A31 2.24170 -0.00038 0.00000 -0.01060 -0.01156 2.23014 A32 1.86925 0.00062 0.00000 0.00595 0.00397 1.87322 A33 2.28928 0.00108 0.00000 -0.00393 -0.00664 2.28264 A34 2.12387 -0.00158 0.00000 0.00284 0.00005 2.12393 A35 1.89986 -0.00174 0.00000 0.00098 0.00123 1.90109 A36 2.12824 -0.00104 0.00000 -0.01185 -0.01456 2.11368 A37 1.87893 0.00114 0.00000 0.00536 0.00247 1.88140 A38 2.27559 -0.00001 0.00000 0.01030 0.00741 2.28300 A39 1.90137 0.00871 0.00000 0.00309 0.00323 1.90460 A40 1.64547 -0.00279 0.00000 -0.01824 -0.01835 1.62713 A41 1.50106 -0.00519 0.00000 0.00465 0.00476 1.50583 A42 1.86980 0.00009 0.00000 0.00323 0.00330 1.87310 A43 2.23781 -0.00018 0.00000 -0.01333 -0.01347 2.22435 A44 2.11604 -0.00009 0.00000 0.01405 0.01406 2.13010 D1 0.43205 0.00007 0.00000 0.08639 0.08655 0.51860 D2 -2.90351 -0.00005 0.00000 -0.01549 -0.01566 -2.91916 D3 2.54016 -0.00018 0.00000 0.07877 0.07895 2.61911 D4 -0.79540 -0.00030 0.00000 -0.02311 -0.02327 -0.81866 D5 -1.67173 -0.00028 0.00000 0.08181 0.08197 -1.58976 D6 1.27590 -0.00040 0.00000 -0.02007 -0.02024 1.25566 D7 -3.01265 -0.00340 0.00000 -0.04186 -0.04145 -3.05410 D8 -0.04238 -0.00014 0.00000 -0.02773 -0.02728 -0.06966 D9 0.32883 -0.00337 0.00000 0.06075 0.06030 0.38913 D10 -2.98409 -0.00012 0.00000 0.07488 0.07447 -2.90962 D11 0.05629 0.00139 0.00000 -0.00412 -0.00414 0.05215 D12 2.99325 0.00516 0.00000 -0.02156 -0.02158 2.97167 D13 -2.91423 -0.00205 0.00000 -0.01928 -0.01926 -2.93349 D14 0.02272 0.00173 0.00000 -0.03672 -0.03670 -0.01398 D15 3.05804 0.00473 0.00000 -0.06911 -0.06912 2.98892 D16 -0.41771 0.00326 0.00000 -0.03997 -0.03990 -0.45761 D17 1.08904 0.01064 0.00000 -0.06239 -0.06244 1.02660 D18 0.12346 0.00080 0.00000 -0.05145 -0.05146 0.07200 D19 2.93089 -0.00067 0.00000 -0.02231 -0.02225 2.90864 D20 -1.84555 0.00671 0.00000 -0.04473 -0.04478 -1.89033 D21 -3.04609 -0.00160 0.00000 -0.08714 -0.08714 -3.13323 D22 1.14270 -0.00225 0.00000 -0.10592 -0.10591 1.03678 D23 -0.92527 -0.00220 0.00000 -0.11224 -0.11224 -1.03751 D24 0.40932 -0.00028 0.00000 -0.11628 -0.11622 0.29310 D25 -1.68509 -0.00092 0.00000 -0.13506 -0.13499 -1.82007 D26 2.53013 -0.00088 0.00000 -0.14137 -0.14131 2.38882 D27 -1.11470 0.00423 0.00000 -0.08231 -0.08238 -1.19708 D28 3.07408 0.00359 0.00000 -0.10109 -0.10115 2.97293 D29 1.00612 0.00363 0.00000 -0.10741 -0.10748 0.89864 D30 -0.87903 -0.00099 0.00000 0.09494 0.09489 -0.78414 D31 1.03653 -0.00023 0.00000 0.09190 0.09191 1.12844 D32 -3.13355 -0.00045 0.00000 0.10687 0.10690 -3.02666 D33 -3.10727 0.00027 0.00000 0.08314 0.08319 -3.02409 D34 -1.19171 0.00104 0.00000 0.08010 0.08021 -1.11151 D35 0.92139 0.00081 0.00000 0.09508 0.09519 1.01659 D36 1.21100 -0.00098 0.00000 0.09574 0.09561 1.30661 D37 3.12657 -0.00021 0.00000 0.09270 0.09263 -3.06399 D38 -1.04351 -0.00043 0.00000 0.10767 0.10762 -0.93590 D39 2.90345 -0.00008 0.00000 0.20953 0.20961 3.11305 D40 -1.29723 0.00083 0.00000 0.22746 0.22750 -1.06973 D41 0.80511 -0.00069 0.00000 0.22331 0.22320 1.02830 D42 -0.02215 0.00033 0.00000 0.02676 0.02672 0.00457 D43 -3.12057 -0.00279 0.00000 -0.10629 -0.10595 3.05667 D44 -2.93613 0.00030 0.00000 0.09493 0.09496 -2.84117 D45 0.24863 -0.00282 0.00000 -0.03812 -0.03770 0.21093 D46 1.68920 0.00015 0.00000 0.01190 0.01191 1.70111 D47 -0.07105 -0.00006 0.00000 0.02990 0.02995 -0.04109 D48 -2.84581 0.00049 0.00000 0.01437 0.01452 -2.83129 D49 -1.70051 0.00033 0.00000 -0.06143 -0.06126 -1.76177 D50 2.82242 0.00012 0.00000 -0.04343 -0.04321 2.77921 D51 0.04766 0.00067 0.00000 -0.05896 -0.05865 -0.01098 D52 0.11268 -0.00052 0.00000 -0.07645 -0.07615 0.03653 D53 -3.06710 0.00231 0.00000 0.04104 0.04165 -3.02545 D54 3.01380 -0.00237 0.00000 -0.03226 -0.03083 2.98297 D55 -0.15607 0.00048 0.00000 0.09500 0.09470 -0.06137 D56 -1.80185 -0.00836 0.00000 -0.07455 -0.07464 -1.87649 D57 0.14115 -0.00006 0.00000 -0.07719 -0.07714 0.06401 D58 2.94689 -0.00059 0.00000 -0.06971 -0.06956 2.87733 D59 1.30824 -0.00521 0.00000 0.06672 0.06693 1.37517 D60 -3.03195 0.00308 0.00000 0.06409 0.06443 -2.96752 D61 -0.22621 0.00255 0.00000 0.07156 0.07201 -0.15420 Item Value Threshold Converged? Maximum Force 0.013867 0.000450 NO RMS Force 0.003162 0.000300 NO Maximum Displacement 0.359307 0.001800 NO RMS Displacement 0.085597 0.001200 NO Predicted change in Energy=-8.703426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060642 0.106075 -0.015582 2 6 0 -0.033762 0.093675 1.485996 3 6 0 1.124581 0.024602 2.211151 4 6 0 1.194905 -0.091797 3.630090 5 6 0 0.105575 -0.208370 4.448490 6 6 0 0.184338 -0.518785 5.917389 7 8 0 -1.159822 -0.562047 6.389111 8 1 0 -1.135157 -0.786957 7.331059 9 1 0 0.773418 0.253661 6.442780 10 1 0 0.684509 -1.485274 6.069743 11 1 0 -0.859940 0.189792 4.146604 12 1 0 2.176585 -0.300167 4.055059 13 1 0 2.058360 -0.090099 1.662229 14 1 0 -0.939912 0.424767 1.989163 15 1 0 0.786536 -0.442557 -0.435721 16 1 0 -0.978256 -0.350399 -0.402245 17 1 0 -0.030586 1.136704 -0.399329 18 6 0 -0.878223 -2.170196 2.158913 19 6 0 0.299348 -2.900639 1.651530 20 8 0 0.981159 -3.415454 2.761648 21 6 0 0.272250 -3.089139 3.919956 22 8 0 0.573270 -3.559810 4.987148 23 6 0 -0.882872 -2.249381 3.522712 24 1 0 -1.714166 -2.064830 4.189161 25 8 0 0.645267 -3.148482 0.527199 26 1 0 -1.703732 -1.919190 1.507123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501870 0.000000 3 C 2.523832 1.368349 0.000000 4 C 3.860891 2.478137 1.425442 0.000000 5 C 4.478218 2.981110 2.469481 1.367482 0.000000 6 C 5.970814 4.478831 3.862063 2.536789 1.503406 7 O 6.532586 5.073315 4.797708 3.657604 2.343571 8 H 7.478316 6.012765 5.654954 4.428273 3.191141 9 H 6.513668 5.024623 4.252348 2.864998 2.153295 10 H 6.333942 4.900993 4.166788 2.855554 2.143388 11 H 4.239066 2.787587 2.776975 2.137397 1.087146 12 H 4.662653 3.411867 2.147600 1.089823 2.110048 13 H 2.709927 2.107559 1.089227 2.148962 3.404498 14 H 2.212167 1.088075 2.114602 2.741701 2.746305 15 H 1.093263 2.157180 2.708956 4.101295 4.937009 16 H 1.095396 2.157481 3.375261 4.587944 4.972372 17 H 1.100164 2.154615 3.063623 4.387170 5.032803 18 C 3.252427 2.508196 2.971716 3.283590 3.171558 19 C 3.456759 3.017330 3.090505 3.550538 3.887010 20 O 4.604294 3.869282 3.486776 3.441885 3.727931 21 C 5.080223 4.018471 3.652652 3.149504 2.933592 22 O 6.234410 5.096519 4.567069 3.775599 3.426521 23 C 4.329407 3.218558 3.304703 2.997308 2.449452 24 H 5.012668 3.845778 4.041873 3.559229 2.612499 25 O 3.374176 3.448472 3.624073 4.390144 4.930725 26 H 3.019945 2.615506 3.503332 4.030936 3.853846 6 7 8 9 10 6 C 0.000000 7 O 1.425188 0.000000 8 H 1.952292 0.968740 0.000000 9 H 1.104411 2.098971 2.348316 0.000000 10 H 1.098855 2.087080 2.321583 1.780718 0.000000 11 H 2.174461 2.384120 3.342235 2.818574 2.981548 12 H 2.735894 4.080195 4.683671 2.824325 2.773035 13 H 4.669274 5.737843 6.543683 4.962148 4.822879 14 H 4.193470 4.514610 5.481081 4.774880 4.789377 15 H 6.382042 7.097951 8.008394 6.913657 6.589289 16 H 6.427889 6.797078 7.747205 7.091376 6.777858 17 H 6.533587 7.088289 8.042352 6.945548 7.016767 18 C 4.240559 4.534315 5.360079 5.191774 4.266830 19 C 4.887128 5.481138 6.227561 5.755904 4.655343 20 O 4.357100 5.087654 5.680432 5.201566 3.841496 21 C 3.256408 3.812316 4.349306 4.217834 2.713656 22 O 3.203818 3.735732 4.012650 4.086745 2.342667 23 C 3.141398 3.337670 4.087277 4.187518 3.086731 24 H 2.996890 2.721293 3.440891 4.079495 3.102598 25 O 6.015141 6.656576 7.418842 6.825328 5.786847 26 H 4.997639 5.096222 5.960156 5.934497 5.168121 11 12 13 14 15 11 H 0.000000 12 H 3.077162 0.000000 13 H 3.842777 2.404941 0.000000 14 H 2.171672 3.808676 3.059675 0.000000 15 H 4.910035 4.703149 2.478539 3.100473 0.000000 16 H 4.582339 5.461053 3.681147 2.514196 1.767513 17 H 4.716988 5.174724 3.181000 2.653039 1.778504 18 C 3.085578 4.052682 3.632771 2.601241 3.533877 19 C 4.137645 4.007921 3.315626 3.564841 3.261308 20 O 4.278498 3.578682 3.664297 4.362860 4.370259 21 C 3.476293 3.379810 4.157134 4.188656 5.122578 22 O 4.101234 3.750291 5.029858 5.210997 6.258614 23 C 2.517803 3.666484 4.095698 3.083196 4.660550 24 H 2.411397 4.274338 4.951455 3.411386 5.502255 25 O 5.148768 4.785774 3.555114 4.173517 2.875622 26 H 3.482334 4.916307 4.186044 2.511955 3.486619 16 17 18 19 20 16 H 0.000000 17 H 1.763395 0.000000 18 C 3.143438 4.265991 0.000000 19 C 3.514824 4.540376 1.475690 0.000000 20 O 4.821213 5.633608 2.317598 1.400808 0.000000 21 C 5.267436 6.050263 2.295499 2.276406 1.396678 22 O 6.461664 7.171891 3.469404 3.411142 2.267170 23 C 4.361252 5.251130 1.366103 2.307186 2.326705 24 H 4.955991 5.842816 2.198137 3.345503 3.335679 25 O 3.365852 4.435995 2.437326 1.202167 2.275272 26 H 2.575481 3.971455 1.081342 2.235269 3.319832 21 22 23 24 25 21 C 0.000000 22 O 1.204593 0.000000 23 C 1.482330 2.445842 0.000000 24 H 2.251117 2.846772 1.081325 0.000000 25 O 3.413717 4.479455 3.480904 4.489008 0.000000 26 H 3.330923 4.470676 2.201236 2.686010 2.826518 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.049426 -1.791065 -0.365277 2 6 0 -1.559500 -1.697365 -0.201106 3 6 0 -0.953004 -1.500103 1.009526 4 6 0 0.445873 -1.303843 1.200602 5 6 0 1.359159 -1.229430 0.185526 6 6 0 2.798132 -0.836721 0.373575 7 8 0 3.394531 -0.873441 -0.920303 8 1 0 4.318606 -0.597887 -0.827492 9 1 0 3.298789 -1.532127 1.070337 10 1 0 2.857828 0.172479 0.804197 11 1 0 1.169858 -1.716960 -0.767556 12 1 0 0.764582 -0.997506 2.196742 13 1 0 -1.593827 -1.342157 1.876021 14 1 0 -0.957050 -2.071003 -1.026548 15 1 0 -3.573477 -1.201061 0.391353 16 1 0 -3.366257 -1.428494 -1.349174 17 1 0 -3.387312 -2.835037 -0.285804 18 6 0 -0.911474 0.526214 -1.163815 19 6 0 -1.562275 1.318349 -0.102383 20 8 0 -0.547300 1.942581 0.634111 21 6 0 0.687389 1.623643 0.064435 22 8 0 1.698307 2.172003 0.422749 23 6 0 0.441468 0.676674 -1.049151 24 1 0 1.192451 0.463375 -1.797344 25 8 0 -2.724715 1.532686 0.116703 26 1 0 -1.468817 0.177620 -2.022391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9614726 0.5854524 0.4311404 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 919.0300013990 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 0.001453 -0.002974 -0.005816 Ang= 0.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.103847748 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000862952 -0.000148782 -0.000220328 2 6 0.004909633 0.010044874 -0.002320943 3 6 0.000302844 0.001736325 -0.001719735 4 6 -0.000224123 -0.004316584 0.002147302 5 6 0.004406791 0.010673611 0.004905892 6 6 -0.000869940 0.000588502 -0.001015929 7 8 -0.000113012 0.000985487 0.002083775 8 1 -0.000581296 -0.001079247 -0.000076297 9 1 -0.000960365 0.000431203 -0.000255340 10 1 0.001019721 0.000599911 0.000798253 11 1 0.000105267 -0.003062040 -0.001865407 12 1 0.000340758 -0.000374233 -0.000525039 13 1 0.000184220 -0.001298389 0.000319707 14 1 -0.001300271 -0.004107087 -0.000186071 15 1 0.000352130 0.000067907 -0.000029390 16 1 -0.000038518 0.000000915 -0.000280450 17 1 -0.000255155 -0.000263734 0.000525571 18 6 -0.004878382 -0.003308669 0.003077125 19 6 -0.003968226 -0.007585528 0.000435396 20 8 0.003840759 0.007029273 -0.000303792 21 6 -0.006558236 -0.008517180 -0.002498311 22 8 0.001848515 0.004447761 0.000988139 23 6 -0.002212165 -0.008316393 -0.005753802 24 1 0.002497641 0.001498194 0.002452076 25 8 0.001886385 0.002218463 -0.000486298 26 1 0.001127979 0.002055440 -0.000196102 ------------------------------------------------------------------- Cartesian Forces: Max 0.010673611 RMS 0.003258949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014001829 RMS 0.003015307 Search for a saddle point. Step number 11 out of a maximum of 141 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 --- -0.01153 -0.00224 0.00701 0.00741 0.01235 Eigenvalues --- 0.01406 0.01509 0.01844 0.02137 0.02169 Eigenvalues --- 0.02308 0.02523 0.02794 0.03065 0.03816 Eigenvalues --- 0.04157 0.05070 0.05340 0.05996 0.06274 Eigenvalues --- 0.06980 0.07105 0.07283 0.07636 0.07916 Eigenvalues --- 0.10195 0.12210 0.13604 0.13962 0.15184 Eigenvalues --- 0.15338 0.15671 0.15906 0.15977 0.16013 Eigenvalues --- 0.16084 0.16177 0.16448 0.18550 0.22208 Eigenvalues --- 0.22389 0.23916 0.24399 0.24813 0.24867 Eigenvalues --- 0.27409 0.30953 0.32075 0.32481 0.32710 Eigenvalues --- 0.33404 0.33737 0.34336 0.34433 0.34441 Eigenvalues --- 0.34909 0.34950 0.34973 0.35125 0.35321 Eigenvalues --- 0.35615 0.35798 0.40845 0.41988 0.44425 Eigenvalues --- 0.46127 0.46415 0.47291 0.51552 0.53543 Eigenvalues --- 1.03039 1.03329 Eigenvectors required to have negative eigenvalues: R13 D16 D26 D25 D24 1 -0.36272 -0.24374 0.23277 0.23050 0.22113 D45 D17 D10 D48 D9 1 0.20893 -0.19103 0.16548 0.15608 0.14976 RFO step: Lambda0=9.322514935D-03 Lambda=-8.63335526D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10300260 RMS(Int)= 0.02976719 Iteration 2 RMS(Cart)= 0.03854679 RMS(Int)= 0.00143060 Iteration 3 RMS(Cart)= 0.00179342 RMS(Int)= 0.00050925 Iteration 4 RMS(Cart)= 0.00000294 RMS(Int)= 0.00050925 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83812 0.00002 0.00000 -0.00338 -0.00338 2.83474 R2 2.06597 0.00025 0.00000 0.00106 0.00106 2.06703 R3 2.07000 0.00013 0.00000 0.00002 0.00002 2.07002 R4 2.07901 -0.00044 0.00000 -0.00048 -0.00048 2.07853 R5 2.58580 -0.00077 0.00000 0.00128 0.00128 2.58708 R6 2.05616 -0.00025 0.00000 -0.00066 -0.00066 2.05550 R7 2.69369 0.00422 0.00000 -0.00758 -0.00758 2.68612 R8 2.05834 0.00013 0.00000 0.00042 0.00042 2.05876 R9 2.58417 0.00421 0.00000 0.01126 0.01126 2.59543 R10 2.05947 0.00017 0.00000 0.00075 0.00075 2.06022 R11 2.84102 0.00111 0.00000 0.00615 0.00615 2.84717 R12 2.05441 -0.00070 0.00000 0.00008 0.00008 2.05449 R13 4.62879 0.01219 0.00000 -0.20890 -0.20890 4.41990 R14 2.69321 0.00132 0.00000 -0.00001 -0.00001 2.69320 R15 2.08703 -0.00033 0.00000 0.00040 0.00040 2.08743 R16 2.07654 0.00005 0.00000 -0.00290 -0.00290 2.07363 R17 1.83065 0.00016 0.00000 -0.00080 -0.00080 1.82985 R18 2.78865 0.00076 0.00000 -0.00857 -0.00851 2.78014 R19 2.58156 -0.00250 0.00000 0.00901 0.00932 2.59089 R20 2.04344 -0.00026 0.00000 0.00012 0.00012 2.04356 R21 2.64714 -0.00090 0.00000 0.00954 0.00924 2.65638 R22 2.27177 0.00054 0.00000 0.00057 0.00057 2.27234 R23 2.63934 0.00009 0.00000 -0.00731 -0.00752 2.63182 R24 2.27635 -0.00040 0.00000 -0.00153 -0.00153 2.27482 R25 2.80120 -0.00198 0.00000 0.00799 0.00812 2.80931 R26 2.04341 -0.00015 0.00000 -0.00122 -0.00122 2.04219 A1 1.94573 -0.00002 0.00000 0.00059 0.00059 1.94632 A2 1.94386 0.00051 0.00000 0.00190 0.00190 1.94577 A3 1.93477 -0.00070 0.00000 -0.00538 -0.00538 1.92938 A4 1.88007 0.00000 0.00000 0.00179 0.00178 1.88185 A5 1.89114 0.00024 0.00000 -0.00138 -0.00139 1.88976 A6 1.86517 -0.00002 0.00000 0.00266 0.00267 1.86784 A7 2.14768 0.00047 0.00000 -0.00078 -0.00105 2.14662 A8 2.03189 -0.00099 0.00000 -0.00745 -0.00773 2.02416 A9 2.06608 0.00095 0.00000 -0.00301 -0.00331 2.06277 A10 2.18147 0.00675 0.00000 -0.00131 -0.00132 2.18015 A11 2.05326 -0.00279 0.00000 0.00186 0.00184 2.05510 A12 2.03842 -0.00362 0.00000 0.00072 0.00070 2.03912 A13 2.16930 0.01400 0.00000 0.00398 0.00375 2.17304 A14 2.03557 -0.00642 0.00000 -0.00431 -0.00455 2.03101 A15 2.05769 -0.00664 0.00000 -0.00730 -0.00753 2.05016 A16 2.16591 -0.00342 0.00000 -0.03156 -0.03302 2.13289 A17 2.10605 0.00230 0.00000 -0.00416 -0.00635 2.09971 A18 1.73787 0.01036 0.00000 0.01359 0.01439 1.75226 A19 1.97519 0.00062 0.00000 0.00605 0.00317 1.97836 A20 1.79094 -0.00760 0.00000 0.03421 0.03469 1.82564 A21 1.41196 -0.00108 0.00000 0.06288 0.06254 1.47450 A22 1.85485 0.00230 0.00000 0.02242 0.02234 1.87719 A23 1.92659 -0.00076 0.00000 -0.01562 -0.01556 1.91103 A24 1.91869 0.00000 0.00000 -0.00025 -0.00048 1.91821 A25 1.94640 -0.00098 0.00000 -0.02049 -0.02037 1.92603 A26 1.93554 -0.00059 0.00000 0.01164 0.01146 1.94700 A27 1.88223 0.00002 0.00000 0.00221 0.00222 1.88445 A28 1.88060 0.00097 0.00000 0.00531 0.00531 1.88591 A29 1.89365 -0.00018 0.00000 0.00116 0.00172 1.89537 A30 2.11395 0.00015 0.00000 -0.00178 -0.00222 2.11173 A31 2.23014 0.00054 0.00000 -0.00546 -0.00575 2.22439 A32 1.87322 -0.00028 0.00000 0.00029 -0.00118 1.87204 A33 2.28264 0.00060 0.00000 0.00888 0.00736 2.29000 A34 2.12393 0.00004 0.00000 -0.00134 -0.00285 2.12107 A35 1.90109 -0.00052 0.00000 -0.00102 -0.00134 1.89975 A36 2.11368 0.00098 0.00000 0.00960 0.00870 2.12238 A37 1.88140 0.00007 0.00000 -0.00018 -0.00082 1.88058 A38 2.28300 -0.00067 0.00000 -0.00231 -0.00324 2.27976 A39 1.90460 0.00532 0.00000 0.02632 0.02631 1.93091 A40 1.62713 -0.00289 0.00000 0.03886 0.03867 1.66580 A41 1.50583 -0.00297 0.00000 0.01388 0.01436 1.52019 A42 1.87310 0.00069 0.00000 -0.00441 -0.00543 1.86767 A43 2.22435 -0.00007 0.00000 -0.00968 -0.01092 2.21343 A44 2.13010 -0.00042 0.00000 -0.01398 -0.01528 2.11482 D1 0.51860 -0.00124 0.00000 -0.01799 -0.01803 0.50057 D2 -2.91916 0.00058 0.00000 -0.06180 -0.06177 -2.98093 D3 2.61911 -0.00090 0.00000 -0.01401 -0.01404 2.60507 D4 -0.81866 0.00091 0.00000 -0.05782 -0.05778 -0.87644 D5 -1.58976 -0.00105 0.00000 -0.01296 -0.01300 -1.60276 D6 1.25566 0.00077 0.00000 -0.05676 -0.05673 1.19893 D7 -3.05410 -0.00235 0.00000 -0.02675 -0.02677 -3.08086 D8 -0.06966 -0.00012 0.00000 -0.01682 -0.01683 -0.08649 D9 0.38913 -0.00389 0.00000 0.01856 0.01857 0.40770 D10 -2.90962 -0.00166 0.00000 0.02849 0.02851 -2.88111 D11 0.05215 0.00034 0.00000 0.02182 0.02183 0.07398 D12 2.97167 0.00430 0.00000 -0.01970 -0.01971 2.95195 D13 -2.93349 -0.00192 0.00000 0.01187 0.01188 -2.92161 D14 -0.01398 0.00204 0.00000 -0.02966 -0.02966 -0.04364 D15 2.98892 0.00562 0.00000 0.01170 0.01141 3.00034 D16 -0.45761 0.00370 0.00000 -0.10973 -0.10942 -0.56703 D17 1.02660 0.00872 0.00000 -0.02886 -0.02882 0.99778 D18 0.07200 0.00155 0.00000 0.05334 0.05301 0.12501 D19 2.90864 -0.00038 0.00000 -0.06809 -0.06782 2.84082 D20 -1.89033 0.00464 0.00000 0.01279 0.01278 -1.87755 D21 -3.13323 -0.00227 0.00000 0.22973 0.22990 -2.90333 D22 1.03678 -0.00206 0.00000 0.24962 0.24987 1.28665 D23 -1.03751 -0.00162 0.00000 0.25671 0.25695 -0.78055 D24 0.29310 -0.00080 0.00000 0.34412 0.34406 0.63716 D25 -1.82007 -0.00059 0.00000 0.36400 0.36403 -1.45604 D26 2.38882 -0.00015 0.00000 0.37109 0.37111 2.75994 D27 -1.19708 0.00341 0.00000 0.25947 0.25920 -0.93788 D28 2.97293 0.00361 0.00000 0.27936 0.27917 -3.03108 D29 0.89864 0.00405 0.00000 0.28645 0.28625 1.18489 D30 -0.78414 -0.00280 0.00000 -0.00278 -0.00317 -0.78732 D31 1.12844 -0.00220 0.00000 0.01240 0.01248 1.14092 D32 -3.02666 -0.00258 0.00000 -0.00287 -0.00291 -3.02957 D33 -3.02409 -0.00041 0.00000 0.01275 0.01277 -3.01132 D34 -1.11151 0.00019 0.00000 0.02792 0.02842 -1.08308 D35 1.01659 -0.00019 0.00000 0.01266 0.01303 1.02961 D36 1.30661 -0.00148 0.00000 -0.00175 -0.00221 1.30440 D37 -3.06399 -0.00088 0.00000 0.01342 0.01345 -3.05055 D38 -0.93590 -0.00127 0.00000 -0.00184 -0.00195 -0.93785 D39 3.11305 -0.00027 0.00000 -0.25999 -0.25983 2.85323 D40 -1.06973 -0.00031 0.00000 -0.27657 -0.27657 -1.34630 D41 1.02830 -0.00133 0.00000 -0.27963 -0.27979 0.74851 D42 0.00457 -0.00162 0.00000 -0.04064 -0.04060 -0.03603 D43 3.05667 0.00297 0.00000 0.06198 0.06224 3.11890 D44 -2.84117 -0.00333 0.00000 -0.02053 -0.02050 -2.86167 D45 0.21093 0.00126 0.00000 0.08209 0.08233 0.29326 D46 1.70111 -0.00161 0.00000 0.04914 0.04918 1.75029 D47 -0.04109 -0.00065 0.00000 -0.00264 -0.00244 -0.04353 D48 -2.83129 -0.00119 0.00000 0.08530 0.08524 -2.74605 D49 -1.76177 0.00015 0.00000 0.02823 0.02833 -1.73344 D50 2.77921 0.00111 0.00000 -0.02355 -0.02329 2.75592 D51 -0.01098 0.00057 0.00000 0.06439 0.06438 0.05340 D52 0.03653 0.00331 0.00000 0.06967 0.06973 0.10626 D53 -3.02545 -0.00082 0.00000 -0.02224 -0.02166 -3.04710 D54 2.98297 -0.00019 0.00000 -0.00423 -0.00368 2.97929 D55 -0.06137 -0.00371 0.00000 -0.07162 -0.07153 -0.13290 D56 -1.87649 -0.00204 0.00000 0.00446 0.00430 -1.87218 D57 0.06401 0.00271 0.00000 0.04548 0.04538 0.10939 D58 2.87733 0.00328 0.00000 -0.03576 -0.03538 2.84195 D59 1.37517 -0.00616 0.00000 -0.07273 -0.07277 1.30240 D60 -2.96752 -0.00141 0.00000 -0.03171 -0.03169 -2.99921 D61 -0.15420 -0.00084 0.00000 -0.11295 -0.11245 -0.26665 Item Value Threshold Converged? Maximum Force 0.014002 0.000450 NO RMS Force 0.003015 0.000300 NO Maximum Displacement 0.907629 0.001800 NO RMS Displacement 0.133388 0.001200 NO Predicted change in Energy= 6.273787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017965 0.076231 -0.039790 2 6 0 -0.015324 0.061338 1.460214 3 6 0 1.132790 -0.003822 2.203057 4 6 0 1.180479 -0.091013 3.621010 5 6 0 0.077231 -0.205037 4.431059 6 6 0 0.190721 -0.472452 5.909448 7 8 0 -1.101872 -0.846267 6.379141 8 1 0 -0.996466 -1.267253 7.244758 9 1 0 0.536888 0.441713 6.423899 10 1 0 0.929671 -1.263216 6.090431 11 1 0 -0.861404 0.265516 4.149054 12 1 0 2.152131 -0.319088 4.059708 13 1 0 2.074960 -0.129452 1.670671 14 1 0 -0.918802 0.428566 1.941891 15 1 0 0.848371 -0.452427 -0.447753 16 1 0 -0.919852 -0.396050 -0.444098 17 1 0 0.000287 1.109789 -0.415594 18 6 0 -0.902227 -2.102134 2.183409 19 6 0 0.216748 -2.914155 1.680508 20 8 0 0.916588 -3.398326 2.799341 21 6 0 0.217935 -3.049585 3.952546 22 8 0 0.522186 -3.488410 5.031412 23 6 0 -0.891948 -2.144501 3.553754 24 1 0 -1.727480 -1.959578 4.213719 25 8 0 0.568483 -3.170458 0.559561 26 1 0 -1.729098 -1.834228 1.540021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500080 0.000000 3 C 2.522104 1.369025 0.000000 4 C 3.855606 2.474307 1.421432 0.000000 5 C 4.480699 2.984199 2.473598 1.373440 0.000000 6 C 5.978130 4.485875 3.852849 2.522314 1.506660 7 O 6.574840 5.118611 4.810728 3.658800 2.365688 8 H 7.471750 6.015708 5.616827 4.387958 3.193435 9 H 6.497747 5.008771 4.285920 2.924755 2.144989 10 H 6.346002 4.907787 4.091333 2.744996 2.144740 11 H 4.277105 2.826199 2.799332 2.138979 1.087190 12 H 4.655263 3.405870 2.141402 1.090220 2.110952 13 H 2.710778 2.109498 1.089450 2.146019 3.408281 14 H 2.205154 1.087723 2.112864 2.737952 2.754903 15 H 1.093825 2.156447 2.703504 4.098262 4.945571 16 H 1.095406 2.157262 3.372627 4.585798 4.979741 17 H 1.099911 2.148988 3.062683 4.373666 5.022424 18 C 3.235708 2.447493 2.923114 3.232487 3.100040 19 C 3.457878 2.992649 3.095517 3.558715 3.863200 20 O 4.583296 3.825049 3.453253 3.418054 3.682950 21 C 5.075935 3.992991 3.629649 3.128827 2.887945 22 O 6.222179 5.063900 4.529325 3.736962 3.367335 23 C 4.313821 3.164981 3.241366 2.918268 2.338909 24 H 5.015904 3.820651 4.006107 3.507002 2.526387 25 O 3.353228 3.405366 3.612078 4.385202 4.901383 26 H 3.012247 2.556670 3.461272 3.979315 3.778252 6 7 8 9 10 6 C 0.000000 7 O 1.425182 0.000000 8 H 1.955549 0.968315 0.000000 9 H 1.104622 2.084809 2.438350 0.000000 10 H 1.097320 2.093888 2.245550 1.781085 0.000000 11 H 2.179576 2.503432 3.457023 2.676039 3.051871 12 H 2.700405 4.030660 4.577906 2.962638 2.551396 13 H 4.651370 5.725013 6.465191 5.028426 4.704400 14 H 4.217153 4.620379 5.567965 4.712494 4.846582 15 H 6.391159 7.110910 7.952490 6.936577 6.588766 16 H 6.450331 6.840499 7.738435 7.070596 6.846370 17 H 6.522723 7.156070 8.082379 6.892962 6.987365 18 C 4.211148 4.384202 5.130610 5.150142 4.395959 19 C 4.883290 5.300195 5.928326 5.819286 4.762486 20 O 4.331326 4.837577 5.288003 5.294099 3.923026 21 C 3.236020 3.533393 3.935752 4.289345 2.875454 22 O 3.158610 3.381546 3.484069 4.169544 2.497810 23 C 3.084999 3.116455 3.795261 4.119200 3.244948 24 H 2.960834 2.513942 3.193884 3.972211 3.326774 25 O 6.003602 6.485327 7.124824 6.887615 5.861617 26 H 4.963067 4.978610 5.779467 5.845243 5.301069 11 12 13 14 15 11 H 0.000000 12 H 3.071015 0.000000 13 H 3.862721 2.397794 0.000000 14 H 2.213921 3.804571 3.057377 0.000000 15 H 4.956754 4.694121 2.469120 3.099911 0.000000 16 H 4.640920 5.452272 3.675897 2.524468 1.769125 17 H 4.721369 5.167248 3.192567 2.620406 1.777864 18 C 3.077531 4.003605 3.608049 2.542253 3.564989 19 C 4.167305 4.017545 3.347778 3.539997 3.314898 20 O 4.290305 3.549196 3.647089 4.330009 4.384814 21 C 3.491917 3.347867 4.145199 4.175217 5.148331 22 O 4.096930 3.693986 4.998828 5.192714 6.272546 23 C 2.482639 3.585322 4.050798 3.036362 4.680158 24 H 2.388580 4.215010 4.926967 3.393876 5.534965 25 O 5.170586 4.784275 3.570960 4.132291 2.912166 26 H 3.459605 4.869128 4.170634 2.436866 3.536095 16 17 18 19 20 16 H 0.000000 17 H 1.764942 0.000000 18 C 3.132863 4.229161 0.000000 19 C 3.485206 4.542315 1.471187 0.000000 20 O 4.786029 5.612354 2.316803 1.405698 0.000000 21 C 5.259875 6.035596 2.298319 2.276071 1.392701 22 O 6.451618 7.147425 3.473015 3.413447 2.268437 23 C 4.363563 5.209819 1.371038 2.308814 2.326374 24 H 4.979171 5.816935 2.196252 3.332925 3.325892 25 O 3.304514 4.426544 2.437455 1.202469 2.278095 26 H 2.580691 3.934774 1.081405 2.229864 3.321437 21 22 23 24 25 21 C 0.000000 22 O 1.203781 0.000000 23 C 1.486624 2.447312 0.000000 24 H 2.245209 2.840236 1.080678 0.000000 25 O 3.413186 4.483379 3.485776 4.482248 0.000000 26 H 3.329910 4.471510 2.202773 2.676635 2.832966 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.164450 -1.615288 -0.359453 2 6 0 -1.670496 -1.591862 -0.226068 3 6 0 -1.031406 -1.472608 0.978744 4 6 0 0.376732 -1.375452 1.146601 5 6 0 1.280282 -1.305010 0.114626 6 6 0 2.742526 -1.024600 0.345358 7 8 0 3.323188 -0.704775 -0.916263 8 1 0 4.175462 -0.274739 -0.753994 9 1 0 3.226236 -1.919923 0.775022 10 1 0 2.856544 -0.201413 1.061928 11 1 0 1.082586 -1.817556 -0.823562 12 1 0 0.728049 -1.102832 2.142008 13 1 0 -1.644653 -1.309077 1.864230 14 1 0 -1.110727 -1.995358 -1.066895 15 1 0 -3.647818 -1.051720 0.443790 16 1 0 -3.488882 -1.184997 -1.313134 17 1 0 -3.538564 -2.649169 -0.328882 18 6 0 -0.876105 0.534983 -1.140232 19 6 0 -1.476722 1.392105 -0.106311 20 8 0 -0.424495 1.912566 0.666945 21 6 0 0.786198 1.540231 0.087976 22 8 0 1.833414 1.997943 0.466033 23 6 0 0.487971 0.585461 -1.011809 24 1 0 1.219051 0.368055 -1.777394 25 8 0 -2.624670 1.657171 0.134289 26 1 0 -1.443958 0.227722 -2.007740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0014586 0.5901413 0.4390193 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 924.8376146155 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.05D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999655 -0.014913 -0.001321 0.021575 Ang= -3.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.101961249 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284693 -0.001620521 -0.001031190 2 6 0.001060812 0.009508191 -0.001847514 3 6 0.004833066 0.004491254 0.003197747 4 6 0.001986107 -0.005775513 -0.002618936 5 6 0.003404942 0.011464176 0.006842523 6 6 -0.001543880 0.000372578 -0.000750119 7 8 -0.000277453 0.000844170 0.000220759 8 1 0.000183285 -0.000556381 -0.000247103 9 1 0.000111983 0.000124180 -0.000245637 10 1 -0.000092111 -0.000110260 0.000165122 11 1 -0.001141521 -0.003801674 -0.002609594 12 1 0.000165828 -0.000309564 -0.000625449 13 1 -0.000102306 -0.001552805 0.000401064 14 1 -0.001353633 -0.003535760 0.000280346 15 1 -0.000133760 -0.000018280 0.000059473 16 1 0.000077558 0.000023805 -0.000361715 17 1 -0.000371091 -0.000151497 0.000516781 18 6 -0.007230883 -0.002838457 -0.001255310 19 6 0.004791423 0.001903371 -0.000022931 20 8 0.000535699 0.001195720 -0.002075182 21 6 -0.004159591 -0.000301165 0.000088738 22 8 0.001302910 0.001376077 0.000625735 23 6 -0.003793211 -0.011062955 -0.001421520 24 1 0.002468921 0.001500491 0.002498083 25 8 -0.000960428 -0.001569103 0.000213022 26 1 0.000522026 0.000399923 0.000002808 ------------------------------------------------------------------- Cartesian Forces: Max 0.011464176 RMS 0.003005873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011000296 RMS 0.002559756 Search for a saddle point. Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00911 0.00004 0.00669 0.00745 0.01227 Eigenvalues --- 0.01357 0.01664 0.01700 0.02120 0.02154 Eigenvalues --- 0.02351 0.02667 0.02796 0.03044 0.03803 Eigenvalues --- 0.04095 0.05072 0.05328 0.05991 0.06355 Eigenvalues --- 0.07018 0.07106 0.07284 0.07675 0.08105 Eigenvalues --- 0.10257 0.12222 0.13648 0.13979 0.15217 Eigenvalues --- 0.15375 0.15745 0.15916 0.15993 0.16024 Eigenvalues --- 0.16094 0.16367 0.16522 0.18731 0.22210 Eigenvalues --- 0.22778 0.23924 0.24546 0.24961 0.25032 Eigenvalues --- 0.29376 0.30951 0.32169 0.32488 0.32726 Eigenvalues --- 0.33404 0.33737 0.34336 0.34434 0.34442 Eigenvalues --- 0.34916 0.34953 0.34990 0.35172 0.35315 Eigenvalues --- 0.35615 0.35799 0.40976 0.41989 0.44467 Eigenvalues --- 0.46184 0.46787 0.47646 0.51772 0.53543 Eigenvalues --- 1.03042 1.03330 Eigenvectors required to have negative eigenvalues: D32 D38 D30 D31 D36 1 0.24280 0.23913 0.22983 0.22812 0.22615 D37 D35 D39 D33 D34 1 0.22445 0.22116 0.21333 0.20818 0.20648 RFO step: Lambda0=7.412731564D-03 Lambda=-8.39513426D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14005639 RMS(Int)= 0.01522744 Iteration 2 RMS(Cart)= 0.01623328 RMS(Int)= 0.00104831 Iteration 3 RMS(Cart)= 0.00066489 RMS(Int)= 0.00083056 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00083056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83474 0.00080 0.00000 0.00072 0.00072 2.83546 R2 2.06703 -0.00012 0.00000 0.00105 0.00105 2.06808 R3 2.07002 0.00006 0.00000 -0.00064 -0.00064 2.06938 R4 2.07853 -0.00033 0.00000 -0.00048 -0.00048 2.07805 R5 2.58708 0.00234 0.00000 -0.00646 -0.00646 2.58062 R6 2.05550 0.00005 0.00000 0.00313 0.00313 2.05862 R7 2.68612 -0.00090 0.00000 -0.00454 -0.00454 2.68157 R8 2.05876 -0.00010 0.00000 0.00230 0.00230 2.06107 R9 2.59543 0.00601 0.00000 -0.00998 -0.00998 2.58545 R10 2.06022 -0.00004 0.00000 0.00260 0.00260 2.06282 R11 2.84717 -0.00108 0.00000 0.00392 0.00392 2.85109 R12 2.05449 0.00002 0.00000 0.00255 0.00255 2.05704 R13 4.41990 0.01100 0.00000 0.19090 0.19090 4.61080 R14 2.69320 -0.00000 0.00000 0.00084 0.00084 2.69404 R15 2.08743 0.00002 0.00000 -0.00014 -0.00014 2.08729 R16 2.07363 0.00004 0.00000 0.00031 0.00031 2.07394 R17 1.82985 0.00004 0.00000 0.00056 0.00056 1.83041 R18 2.78014 0.00200 0.00000 0.00743 0.00765 2.78779 R19 2.59089 0.00173 0.00000 -0.00744 -0.00762 2.58327 R20 2.04356 -0.00030 0.00000 -0.00004 -0.00004 2.04352 R21 2.65638 -0.00111 0.00000 -0.00948 -0.00913 2.64726 R22 2.27234 -0.00015 0.00000 -0.00054 -0.00054 2.27179 R23 2.63182 0.00161 0.00000 0.00787 0.00775 2.63958 R24 2.27482 0.00039 0.00000 -0.00015 -0.00015 2.27467 R25 2.80931 -0.00236 0.00000 -0.00620 -0.00648 2.80283 R26 2.04219 -0.00013 0.00000 -0.00123 -0.00123 2.04095 A1 1.94632 0.00005 0.00000 -0.00230 -0.00231 1.94401 A2 1.94577 0.00060 0.00000 -0.00168 -0.00168 1.94409 A3 1.92938 -0.00073 0.00000 0.00360 0.00360 1.93298 A4 1.88185 -0.00021 0.00000 -0.00042 -0.00043 1.88142 A5 1.88976 0.00038 0.00000 -0.00079 -0.00079 1.88897 A6 1.86784 -0.00009 0.00000 0.00168 0.00167 1.86951 A7 2.14662 0.00057 0.00000 -0.00272 -0.00280 2.14383 A8 2.02416 -0.00036 0.00000 0.01056 0.01050 2.03466 A9 2.06277 0.00043 0.00000 -0.00112 -0.00121 2.06156 A10 2.18015 0.00232 0.00000 -0.00020 -0.00036 2.17979 A11 2.05510 -0.00071 0.00000 0.01046 0.01031 2.06541 A12 2.03912 -0.00153 0.00000 -0.00613 -0.00630 2.03282 A13 2.17304 0.01003 0.00000 0.01777 0.01761 2.19065 A14 2.03101 -0.00442 0.00000 -0.00834 -0.00852 2.02249 A15 2.05016 -0.00462 0.00000 -0.00209 -0.00225 2.04791 A16 2.13289 -0.00274 0.00000 0.00284 0.00275 2.13563 A17 2.09971 0.00151 0.00000 0.02368 0.02386 2.12357 A18 1.75226 0.01037 0.00000 0.02333 0.02338 1.77564 A19 1.97836 0.00084 0.00000 -0.01551 -0.01603 1.96233 A20 1.82564 -0.00862 0.00000 -0.00652 -0.00669 1.81895 A21 1.47450 -0.00096 0.00000 -0.04817 -0.04838 1.42612 A22 1.87719 -0.00006 0.00000 -0.01009 -0.01008 1.86711 A23 1.91103 -0.00012 0.00000 0.00384 0.00383 1.91486 A24 1.91821 0.00005 0.00000 0.00765 0.00764 1.92584 A25 1.92603 0.00008 0.00000 0.00435 0.00436 1.93039 A26 1.94700 0.00000 0.00000 -0.00187 -0.00185 1.94515 A27 1.88445 0.00004 0.00000 -0.00357 -0.00359 1.88085 A28 1.88591 -0.00022 0.00000 0.00282 0.00282 1.88872 A29 1.89537 -0.00079 0.00000 -0.00210 -0.00222 1.89314 A30 2.11173 0.00083 0.00000 -0.00087 -0.00071 2.11102 A31 2.22439 0.00032 0.00000 0.00245 0.00242 2.22681 A32 1.87204 -0.00035 0.00000 -0.00244 -0.00558 1.86646 A33 2.29000 0.00041 0.00000 -0.00577 -0.00938 2.28063 A34 2.12107 -0.00005 0.00000 0.00644 0.00258 2.12365 A35 1.89975 0.00046 0.00000 -0.00638 -0.00633 1.89342 A36 2.12238 -0.00005 0.00000 -0.00439 -0.00784 2.11454 A37 1.88058 -0.00002 0.00000 -0.00561 -0.00999 1.87059 A38 2.27976 0.00010 0.00000 0.01463 0.01092 2.29069 A39 1.93091 0.00537 0.00000 0.00563 0.00525 1.93616 A40 1.66580 -0.00335 0.00000 -0.03790 -0.03745 1.62835 A41 1.52019 -0.00243 0.00000 0.00472 0.00509 1.52528 A42 1.86767 0.00056 0.00000 -0.00072 -0.00115 1.86651 A43 2.21343 -0.00017 0.00000 -0.01349 -0.01346 2.19997 A44 2.11482 -0.00026 0.00000 0.02679 0.02678 2.14159 D1 0.50057 -0.00126 0.00000 0.06941 0.06937 0.56995 D2 -2.98093 0.00096 0.00000 0.09162 0.09164 -2.88929 D3 2.60507 -0.00108 0.00000 0.06612 0.06609 2.67116 D4 -0.87644 0.00114 0.00000 0.08833 0.08836 -0.78807 D5 -1.60276 -0.00128 0.00000 0.06950 0.06947 -1.53328 D6 1.19893 0.00093 0.00000 0.09171 0.09174 1.29067 D7 -3.08086 -0.00012 0.00000 -0.01751 -0.01762 -3.09849 D8 -0.08649 0.00039 0.00000 0.01634 0.01639 -0.07010 D9 0.40770 -0.00223 0.00000 -0.04230 -0.04234 0.36536 D10 -2.88111 -0.00173 0.00000 -0.00844 -0.00833 -2.88944 D11 0.07398 -0.00054 0.00000 -0.02764 -0.02768 0.04630 D12 2.95195 0.00302 0.00000 0.00446 0.00437 2.95632 D13 -2.92161 -0.00109 0.00000 -0.06248 -0.06238 -2.98399 D14 -0.04364 0.00247 0.00000 -0.03038 -0.03033 -0.07397 D15 3.00034 0.00423 0.00000 -0.01413 -0.01418 2.98616 D16 -0.56703 0.00335 0.00000 0.01326 0.01346 -0.55356 D17 0.99778 0.00854 0.00000 -0.02533 -0.02541 0.97237 D18 0.12501 0.00057 0.00000 -0.04574 -0.04584 0.07917 D19 2.84082 -0.00031 0.00000 -0.01835 -0.01820 2.82263 D20 -1.87755 0.00489 0.00000 -0.05694 -0.05707 -1.93462 D21 -2.90333 -0.00206 0.00000 -0.15481 -0.15487 -3.05820 D22 1.28665 -0.00205 0.00000 -0.15627 -0.15632 1.13033 D23 -0.78055 -0.00206 0.00000 -0.15880 -0.15888 -0.93943 D24 0.63716 -0.00146 0.00000 -0.18892 -0.18874 0.44842 D25 -1.45604 -0.00145 0.00000 -0.19038 -0.19020 -1.64624 D26 2.75994 -0.00146 0.00000 -0.19291 -0.19275 2.56719 D27 -0.93788 0.00313 0.00000 -0.12806 -0.12816 -1.06605 D28 -3.03108 0.00313 0.00000 -0.12952 -0.12962 3.12248 D29 1.18489 0.00313 0.00000 -0.13205 -0.13217 1.05272 D30 -0.78732 -0.00263 0.00000 0.17152 0.17170 -0.61561 D31 1.14092 -0.00218 0.00000 0.15551 0.15543 1.29635 D32 -3.02957 -0.00263 0.00000 0.18287 0.18294 -2.84663 D33 -3.01132 -0.00071 0.00000 0.16022 0.16046 -2.85086 D34 -1.08308 -0.00026 0.00000 0.14421 0.14418 -0.93890 D35 1.02961 -0.00071 0.00000 0.17157 0.17170 1.20131 D36 1.30440 -0.00130 0.00000 0.18793 0.18789 1.49230 D37 -3.05055 -0.00086 0.00000 0.17192 0.17161 -2.87893 D38 -0.93785 -0.00131 0.00000 0.19929 0.19913 -0.73872 D39 2.85323 -0.00031 0.00000 0.28554 0.28556 3.13878 D40 -1.34630 -0.00044 0.00000 0.28658 0.28658 -1.05973 D41 0.74851 -0.00034 0.00000 0.28376 0.28375 1.03226 D42 -0.03603 0.00049 0.00000 -0.02601 -0.02579 -0.06181 D43 3.11890 -0.00050 0.00000 0.13227 0.13163 -3.03265 D44 -2.86167 -0.00060 0.00000 -0.02496 -0.02474 -2.88641 D45 0.29326 -0.00158 0.00000 0.13332 0.13267 0.42594 D46 1.75029 -0.00255 0.00000 -0.08841 -0.08855 1.66174 D47 -0.04353 -0.00113 0.00000 -0.04710 -0.04745 -0.09098 D48 -2.74605 -0.00140 0.00000 -0.08460 -0.08465 -2.83070 D49 -1.73344 -0.00128 0.00000 -0.09041 -0.09051 -1.82395 D50 2.75592 0.00015 0.00000 -0.04910 -0.04941 2.70651 D51 0.05340 -0.00013 0.00000 -0.08660 -0.08660 -0.03320 D52 0.10626 0.00033 0.00000 0.09299 0.09262 0.19889 D53 -3.04710 0.00120 0.00000 -0.04681 -0.04763 -3.09474 D54 2.97929 -0.00016 0.00000 0.02587 0.02418 3.00347 D55 -0.13290 -0.00107 0.00000 -0.12177 -0.12153 -0.25443 D56 -1.87218 -0.00332 0.00000 0.11309 0.11281 -1.75937 D57 0.10939 0.00131 0.00000 0.10474 0.10448 0.21388 D58 2.84195 0.00158 0.00000 0.12796 0.12823 2.97018 D59 1.30240 -0.00435 0.00000 -0.05209 -0.05265 1.24975 D60 -2.99921 0.00028 0.00000 -0.06044 -0.06097 -3.06018 D61 -0.26665 0.00055 0.00000 -0.03723 -0.03723 -0.30388 Item Value Threshold Converged? Maximum Force 0.011000 0.000450 NO RMS Force 0.002560 0.000300 NO Maximum Displacement 0.569076 0.001800 NO RMS Displacement 0.144995 0.001200 NO Predicted change in Energy=-1.094130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068892 0.178590 -0.049086 2 6 0 -0.050256 0.095367 1.448950 3 6 0 1.106309 0.059800 2.174192 4 6 0 1.175716 -0.068636 3.585690 5 6 0 0.105280 -0.226773 4.422961 6 6 0 0.266540 -0.552139 5.887342 7 8 0 -1.042227 -0.753053 6.415704 8 1 0 -0.959349 -0.966111 7.356950 9 1 0 0.769068 0.286023 6.402099 10 1 0 0.891596 -1.445420 6.013114 11 1 0 -0.864935 0.213364 4.199623 12 1 0 2.167711 -0.261572 3.998372 13 1 0 2.054218 0.026297 1.635762 14 1 0 -0.970899 0.367713 1.963718 15 1 0 0.786301 -0.344176 -0.488437 16 1 0 -0.980762 -0.265081 -0.462389 17 1 0 -0.039390 1.226386 -0.381504 18 6 0 -0.856013 -2.223968 2.122413 19 6 0 0.316687 -3.043914 1.763539 20 8 0 0.925817 -3.432415 2.963729 21 6 0 0.062496 -3.125692 4.018082 22 8 0 0.296762 -3.490469 5.141005 23 6 0 -0.970885 -2.205241 3.484456 24 1 0 -1.852738 -1.930480 4.044188 25 8 0 0.836665 -3.243548 0.698171 26 1 0 -1.621789 -1.999150 1.392733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500462 0.000000 3 C 2.517573 1.365607 0.000000 4 C 3.849905 2.468919 1.419028 0.000000 5 C 4.493758 2.995448 2.478134 1.368160 0.000000 6 C 5.990631 4.496548 3.855796 2.521503 1.508734 7 O 6.603699 5.135413 4.823625 3.660147 2.358976 8 H 7.546696 6.071050 5.672778 4.425648 3.207545 9 H 6.506266 5.024074 4.247365 2.867630 2.149549 10 H 6.349033 4.908432 4.129057 2.805111 2.152204 11 H 4.322779 2.871206 2.830504 2.149579 1.088539 12 H 4.645218 3.397990 2.134827 1.091597 2.105969 13 H 2.714683 2.113878 1.090670 2.140794 3.410408 14 H 2.213767 1.089377 2.110427 2.725647 2.749446 15 H 1.094380 2.155573 2.712046 4.101960 4.959779 16 H 1.095067 2.156150 3.378310 4.590854 5.004758 17 H 1.099659 2.151717 3.033996 4.346515 5.021503 18 C 3.332754 2.546000 3.011476 3.303720 3.194589 19 C 3.717366 3.176271 3.228805 3.593111 3.879884 20 O 4.806855 3.961378 3.584901 3.429912 3.616460 21 C 5.241889 4.121696 3.825812 3.282044 2.927369 22 O 6.366533 5.158480 4.696995 3.860117 3.347232 23 C 4.356852 3.206812 3.340949 3.030385 2.439931 24 H 4.938135 3.753433 4.026669 3.584441 2.622961 25 O 3.617935 3.535343 3.628148 4.304973 4.848703 26 H 3.038566 2.619137 3.506062 4.044995 3.912336 6 7 8 9 10 6 C 0.000000 7 O 1.425624 0.000000 8 H 1.958041 0.968611 0.000000 9 H 1.104548 2.088218 2.338163 0.000000 10 H 1.097481 2.093113 2.337013 1.778825 0.000000 11 H 2.171319 2.424131 3.371764 2.743382 3.020880 12 H 2.695754 4.048302 4.642728 2.834425 2.662546 13 H 4.648259 5.748321 6.542052 4.943383 4.762232 14 H 4.215710 4.591446 5.555733 4.767954 4.811855 15 H 6.400309 7.153870 8.061277 6.919316 6.594998 16 H 6.477442 6.895655 7.850730 7.105408 6.843323 17 H 6.523433 7.150237 8.095495 6.896025 6.992598 18 C 4.269641 4.542094 5.384539 5.220791 4.335647 19 C 4.818424 5.360720 6.101785 5.727946 4.576526 20 O 4.156699 4.792526 5.379302 5.066926 3.639790 21 C 3.187310 3.549425 4.105605 4.221680 2.736946 22 O 3.031784 3.303209 3.586169 4.009404 2.301440 23 C 3.168254 3.272026 4.065930 4.212657 3.231142 24 H 3.128639 2.768997 3.564062 4.164913 3.412231 25 O 5.873348 6.513293 7.263038 6.707998 5.611141 26 H 5.085385 5.207579 6.089160 6.002663 5.288823 11 12 13 14 15 11 H 0.000000 12 H 3.076200 0.000000 13 H 3.889708 2.382787 0.000000 14 H 2.243729 3.792979 3.061936 0.000000 15 H 5.001533 4.695378 2.501417 3.099613 0.000000 16 H 4.687929 5.459971 3.701114 2.507294 1.769024 17 H 4.763870 5.125293 3.145278 2.665538 1.777600 18 C 3.202416 4.063636 3.710791 2.599076 3.612112 19 C 4.235633 4.020223 3.530091 3.652006 3.546903 20 O 4.245695 3.559078 3.872916 4.363316 4.634019 21 C 3.470213 3.554645 4.424640 4.182368 5.345039 22 O 3.994261 3.902798 5.267165 5.156325 6.467567 23 C 2.524350 3.727298 4.189115 2.988769 4.726008 24 H 2.365583 4.353316 4.989369 3.222994 5.479560 25 O 5.206327 4.642757 3.612949 4.232033 3.133199 26 H 3.653310 4.916182 4.204109 2.520262 3.475146 16 17 18 19 20 16 H 0.000000 17 H 1.765559 0.000000 18 C 3.245613 4.340670 0.000000 19 C 3.789464 4.792020 1.475238 0.000000 20 O 5.040370 5.816067 2.311509 1.400867 0.000000 21 C 5.417205 6.189291 2.291360 2.270301 1.396804 22 O 6.590389 7.270477 3.470564 3.406918 2.267071 23 C 4.397943 5.252561 1.367007 2.307112 2.318316 24 H 4.882944 5.730688 2.184678 3.338787 3.338198 25 O 3.677119 4.681184 2.435809 1.202182 2.275164 26 H 2.619044 4.006992 1.081382 2.233096 3.318520 21 22 23 24 25 21 C 0.000000 22 O 1.203702 0.000000 23 C 1.483194 2.450081 0.000000 24 H 2.257728 2.873486 1.080027 0.000000 25 O 3.411017 4.482325 3.479756 4.489194 0.000000 26 H 3.316380 4.467037 2.200330 2.662380 2.841644 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.252045 -1.613376 -0.447367 2 6 0 -1.760754 -1.576697 -0.285836 3 6 0 -1.149464 -1.512285 0.933614 4 6 0 0.252473 -1.425458 1.135292 5 6 0 1.194058 -1.341888 0.146203 6 6 0 2.646790 -1.055982 0.436214 7 8 0 3.305582 -0.930624 -0.821833 8 1 0 4.241482 -0.743866 -0.656245 9 1 0 3.080469 -1.886628 1.021000 10 1 0 2.743626 -0.140028 1.032967 11 1 0 1.049609 -1.817752 -0.822097 12 1 0 0.574331 -1.201422 2.154017 13 1 0 -1.775139 -1.419415 1.822133 14 1 0 -1.169778 -1.906085 -1.139647 15 1 0 -3.752749 -1.039253 0.338347 16 1 0 -3.559484 -1.198154 -1.412894 17 1 0 -3.622995 -2.647793 -0.407056 18 6 0 -0.930358 0.681845 -1.117429 19 6 0 -1.370967 1.564376 -0.020466 20 8 0 -0.221905 1.941705 0.686434 21 6 0 0.899053 1.563537 -0.056201 22 8 0 2.006511 1.902833 0.271386 23 6 0 0.434874 0.615040 -1.097716 24 1 0 1.066754 0.283559 -1.908460 25 8 0 -2.473641 1.820594 0.384135 26 1 0 -1.590462 0.446099 -1.940882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9525697 0.5906585 0.4299927 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 918.0144821723 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.13D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999684 -0.001783 -0.002365 0.024956 Ang= -2.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.098689255 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000855287 -0.002412569 -0.000646055 2 6 0.002391522 0.010517353 -0.001791645 3 6 0.001748850 0.004098425 -0.003323941 4 6 0.002011167 -0.007699600 0.005019619 5 6 0.003454121 0.012513347 0.010900028 6 6 -0.002330883 0.003089774 0.000228381 7 8 0.000179483 0.001324266 -0.000961079 8 1 0.000540924 -0.001558905 -0.000539635 9 1 0.000027547 0.000505982 -0.000538405 10 1 0.000084656 0.000066963 0.000484847 11 1 0.000223421 -0.004691970 -0.004517896 12 1 -0.000666068 -0.001096734 -0.000466330 13 1 -0.001346767 -0.002743536 -0.000249182 14 1 -0.000453591 -0.004686667 -0.000965703 15 1 0.000184824 0.000368323 0.000163844 16 1 -0.000298861 0.000163393 -0.000673775 17 1 -0.000543479 -0.000117720 0.000094583 18 6 -0.011235378 -0.008117411 -0.000458052 19 6 0.014906998 0.019726286 0.001638712 20 8 -0.005843114 -0.011116339 -0.003443548 21 6 0.011206638 0.017151414 0.004535742 22 8 -0.004256510 -0.005238418 -0.001366923 23 6 -0.008596469 -0.016555648 -0.005356982 24 1 0.002244924 0.000645683 0.004014316 25 8 -0.004236360 -0.007542522 -0.001498430 26 1 0.001457692 0.003406833 -0.000282491 ------------------------------------------------------------------- Cartesian Forces: Max 0.019726286 RMS 0.005757489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008962306 RMS 0.002313363 Search for a saddle point. Step number 13 out of a maximum of 141 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 --- -0.00451 0.00002 0.00660 0.00754 0.01227 Eigenvalues --- 0.01358 0.01622 0.01695 0.02121 0.02154 Eigenvalues --- 0.02362 0.02772 0.02870 0.03548 0.03790 Eigenvalues --- 0.04286 0.05080 0.05349 0.05990 0.06357 Eigenvalues --- 0.07015 0.07106 0.07284 0.07673 0.08097 Eigenvalues --- 0.10255 0.12218 0.13651 0.13975 0.15202 Eigenvalues --- 0.15359 0.15735 0.15898 0.15993 0.16024 Eigenvalues --- 0.16087 0.16359 0.16518 0.18701 0.22215 Eigenvalues --- 0.22774 0.23908 0.24481 0.24591 0.24873 Eigenvalues --- 0.29312 0.30971 0.32154 0.32497 0.32731 Eigenvalues --- 0.33405 0.33737 0.34337 0.34434 0.34442 Eigenvalues --- 0.34917 0.34955 0.34988 0.35160 0.35319 Eigenvalues --- 0.35615 0.35799 0.40963 0.41992 0.44475 Eigenvalues --- 0.46183 0.46780 0.47656 0.51906 0.53543 Eigenvalues --- 1.03042 1.03331 Eigenvectors required to have negative eigenvalues: R13 D26 D25 D24 D16 1 0.37554 -0.29980 -0.29830 -0.28125 0.21066 D29 D28 D61 D27 D9 1 -0.18756 -0.18606 0.18529 -0.16901 -0.15523 RFO step: Lambda0=1.018704003D-02 Lambda=-1.06047422D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11257120 RMS(Int)= 0.02821168 Iteration 2 RMS(Cart)= 0.03656099 RMS(Int)= 0.00127840 Iteration 3 RMS(Cart)= 0.00153746 RMS(Int)= 0.00062005 Iteration 4 RMS(Cart)= 0.00000254 RMS(Int)= 0.00062005 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83546 0.00097 0.00000 0.00085 0.00085 2.83631 R2 2.06808 -0.00010 0.00000 -0.00018 -0.00018 2.06789 R3 2.06938 0.00044 0.00000 0.00009 0.00009 2.06946 R4 2.07805 -0.00016 0.00000 -0.00029 -0.00029 2.07777 R5 2.58062 0.00177 0.00000 0.01228 0.01228 2.59290 R6 2.05862 -0.00124 0.00000 -0.00150 -0.00150 2.05712 R7 2.68157 0.00778 0.00000 -0.00945 -0.00945 2.67213 R8 2.06107 -0.00096 0.00000 -0.00113 -0.00113 2.05994 R9 2.58545 0.00301 0.00000 0.02109 0.02109 2.60654 R10 2.06282 -0.00059 0.00000 -0.00077 -0.00077 2.06205 R11 2.85109 -0.00219 0.00000 -0.00112 -0.00112 2.84998 R12 2.05704 -0.00117 0.00000 0.00022 0.00022 2.05726 R13 4.61080 0.00896 0.00000 -0.25031 -0.25031 4.36049 R14 2.69404 -0.00118 0.00000 -0.00290 -0.00290 2.69114 R15 2.08729 0.00015 0.00000 0.00116 0.00116 2.08845 R16 2.07394 0.00005 0.00000 -0.00240 -0.00240 2.07154 R17 1.83041 -0.00014 0.00000 -0.00086 -0.00086 1.82955 R18 2.78779 0.00194 0.00000 -0.00676 -0.00641 2.78138 R19 2.58327 0.00075 0.00000 0.01845 0.01876 2.60203 R20 2.04352 -0.00013 0.00000 0.00007 0.00007 2.04359 R21 2.64726 -0.00043 0.00000 0.00795 0.00785 2.65510 R22 2.27179 0.00075 0.00000 0.00019 0.00019 2.27199 R23 2.63958 0.00220 0.00000 -0.00409 -0.00450 2.63507 R24 2.27467 -0.00052 0.00000 -0.00064 -0.00064 2.27402 R25 2.80283 -0.00056 0.00000 0.00798 0.00783 2.81066 R26 2.04095 0.00041 0.00000 -0.00053 -0.00053 2.04043 A1 1.94401 -0.00019 0.00000 0.00151 0.00151 1.94552 A2 1.94409 0.00089 0.00000 0.00412 0.00412 1.94821 A3 1.93298 -0.00030 0.00000 -0.00616 -0.00616 1.92682 A4 1.88142 -0.00001 0.00000 -0.00030 -0.00030 1.88112 A5 1.88897 0.00012 0.00000 -0.00008 -0.00009 1.88888 A6 1.86951 -0.00053 0.00000 0.00093 0.00093 1.87045 A7 2.14383 0.00148 0.00000 -0.00078 -0.00122 2.14261 A8 2.03466 -0.00137 0.00000 -0.00929 -0.00973 2.02493 A9 2.06156 0.00067 0.00000 -0.00504 -0.00551 2.05606 A10 2.17979 0.00477 0.00000 -0.00659 -0.00681 2.17297 A11 2.06541 -0.00316 0.00000 -0.00088 -0.00110 2.06431 A12 2.03282 -0.00166 0.00000 0.00374 0.00351 2.03633 A13 2.19065 0.00723 0.00000 0.00018 0.00001 2.19066 A14 2.02249 -0.00298 0.00000 -0.00037 -0.00056 2.02194 A15 2.04791 -0.00382 0.00000 -0.00660 -0.00677 2.04114 A16 2.13563 -0.00113 0.00000 -0.02712 -0.02831 2.10732 A17 2.12357 0.00102 0.00000 -0.01528 -0.01738 2.10619 A18 1.77564 0.00101 0.00000 0.01162 0.01233 1.78797 A19 1.96233 0.00036 0.00000 0.00550 0.00289 1.96522 A20 1.81895 0.00027 0.00000 0.02506 0.02532 1.84427 A21 1.42612 -0.00187 0.00000 0.06850 0.06837 1.49448 A22 1.86711 -0.00129 0.00000 0.01414 0.01413 1.88124 A23 1.91486 0.00006 0.00000 -0.01012 -0.01011 1.90475 A24 1.92584 0.00035 0.00000 -0.00444 -0.00451 1.92133 A25 1.93039 0.00096 0.00000 -0.01193 -0.01188 1.91851 A26 1.94515 -0.00001 0.00000 0.00661 0.00659 1.95174 A27 1.88085 -0.00006 0.00000 0.00519 0.00518 1.88603 A28 1.88872 -0.00084 0.00000 -0.00107 -0.00107 1.88765 A29 1.89314 -0.00024 0.00000 -0.00031 0.00062 1.89377 A30 2.11102 0.00080 0.00000 -0.00311 -0.00430 2.10671 A31 2.22681 -0.00003 0.00000 -0.01297 -0.01404 2.21277 A32 1.86646 0.00012 0.00000 0.00465 0.00314 1.86960 A33 2.28063 0.00142 0.00000 0.01232 0.00935 2.28998 A34 2.12365 -0.00009 0.00000 0.00230 -0.00070 2.12296 A35 1.89342 0.00084 0.00000 0.00544 0.00588 1.89929 A36 2.11454 0.00015 0.00000 0.00366 0.00349 2.11803 A37 1.87059 0.00005 0.00000 0.00393 0.00393 1.87452 A38 2.29069 0.00055 0.00000 -0.00443 -0.00461 2.28607 A39 1.93616 -0.00004 0.00000 0.01931 0.01917 1.95534 A40 1.62835 -0.00041 0.00000 0.04178 0.04175 1.67011 A41 1.52528 -0.00074 0.00000 0.02374 0.02450 1.54978 A42 1.86651 0.00078 0.00000 -0.00254 -0.00351 1.86300 A43 2.19997 0.00019 0.00000 -0.00774 -0.00939 2.19058 A44 2.14159 -0.00051 0.00000 -0.02581 -0.02757 2.11403 D1 0.56995 -0.00189 0.00000 -0.02394 -0.02400 0.54595 D2 -2.88929 0.00100 0.00000 -0.07900 -0.07895 -2.96824 D3 2.67116 -0.00142 0.00000 -0.02047 -0.02051 2.65064 D4 -0.78807 0.00147 0.00000 -0.07552 -0.07547 -0.86354 D5 -1.53328 -0.00171 0.00000 -0.02068 -0.02073 -1.55401 D6 1.29067 0.00118 0.00000 -0.07573 -0.07568 1.21499 D7 -3.09849 0.00044 0.00000 0.02444 0.02441 -3.07408 D8 -0.07010 -0.00015 0.00000 -0.01593 -0.01591 -0.08601 D9 0.36536 -0.00214 0.00000 0.08101 0.08098 0.44634 D10 -2.88944 -0.00274 0.00000 0.04063 0.04067 -2.84878 D11 0.04630 -0.00045 0.00000 -0.00026 -0.00025 0.04605 D12 2.95632 0.00113 0.00000 -0.03613 -0.03618 2.92014 D13 -2.98399 0.00023 0.00000 0.03969 0.03973 -2.94426 D14 -0.07397 0.00182 0.00000 0.00382 0.00381 -0.07017 D15 2.98616 0.00315 0.00000 0.01686 0.01645 3.00261 D16 -0.55356 0.00401 0.00000 -0.09631 -0.09568 -0.64925 D17 0.97237 0.00259 0.00000 -0.01057 -0.01070 0.96167 D18 0.07917 0.00141 0.00000 0.05244 0.05198 0.13115 D19 2.82263 0.00227 0.00000 -0.06072 -0.06016 2.76247 D20 -1.93462 0.00085 0.00000 0.02502 0.02483 -1.90979 D21 -3.05820 0.00059 0.00000 0.23465 0.23469 -2.82351 D22 1.13033 0.00017 0.00000 0.24628 0.24636 1.37669 D23 -0.93943 -0.00002 0.00000 0.24887 0.24891 -0.69052 D24 0.44842 -0.00038 0.00000 0.34193 0.34204 0.79046 D25 -1.64624 -0.00080 0.00000 0.35357 0.35371 -1.29253 D26 2.56719 -0.00098 0.00000 0.35615 0.35626 2.92345 D27 -1.06605 0.00149 0.00000 0.25489 0.25472 -0.81133 D28 3.12248 0.00107 0.00000 0.26653 0.26638 -2.89432 D29 1.05272 0.00089 0.00000 0.26911 0.26894 1.32166 D30 -0.61561 -0.00301 0.00000 -0.04638 -0.04692 -0.66253 D31 1.29635 -0.00235 0.00000 -0.02752 -0.02772 1.26863 D32 -2.84663 -0.00288 0.00000 -0.05316 -0.05322 -2.89985 D33 -2.85086 -0.00234 0.00000 -0.03294 -0.03292 -2.88378 D34 -0.93890 -0.00168 0.00000 -0.01408 -0.01372 -0.95262 D35 1.20131 -0.00221 0.00000 -0.03972 -0.03922 1.16209 D36 1.49230 -0.00230 0.00000 -0.05191 -0.05221 1.44008 D37 -2.87893 -0.00164 0.00000 -0.03305 -0.03301 -2.91194 D38 -0.73872 -0.00217 0.00000 -0.05869 -0.05851 -0.79723 D39 3.13878 -0.00104 0.00000 -0.26289 -0.26283 2.87595 D40 -1.05973 -0.00121 0.00000 -0.27328 -0.27328 -1.33301 D41 1.03226 -0.00065 0.00000 -0.27036 -0.27042 0.76184 D42 -0.06181 0.00426 0.00000 0.02891 0.02891 -0.03290 D43 -3.03265 -0.00557 0.00000 -0.10215 -0.10260 -3.13525 D44 -2.88641 0.00273 0.00000 0.07939 0.07962 -2.80679 D45 0.42594 -0.00710 0.00000 -0.05168 -0.05189 0.37405 D46 1.66174 -0.00093 0.00000 0.05095 0.05092 1.71266 D47 -0.09098 -0.00079 0.00000 -0.00273 -0.00275 -0.09374 D48 -2.83070 -0.00187 0.00000 0.09489 0.09496 -2.73574 D49 -1.82395 0.00092 0.00000 -0.00128 -0.00118 -1.82512 D50 2.70651 0.00106 0.00000 -0.05496 -0.05485 2.65167 D51 -0.03320 -0.00002 0.00000 0.04266 0.04286 0.00966 D52 0.19889 -0.00627 0.00000 -0.04330 -0.04342 0.15547 D53 -3.09474 0.00266 0.00000 0.07456 0.07393 -3.02080 D54 3.00347 -0.00004 0.00000 0.01743 0.01736 3.02083 D55 -0.25443 0.00581 0.00000 0.04194 0.04179 -0.21264 D56 -1.75937 -0.00310 0.00000 -0.05880 -0.05897 -1.81834 D57 0.21388 -0.00314 0.00000 -0.02390 -0.02395 0.18993 D58 2.97018 -0.00193 0.00000 -0.11262 -0.11164 2.85854 D59 1.24975 0.00352 0.00000 -0.03004 -0.03047 1.21928 D60 -3.06018 0.00348 0.00000 0.00486 0.00454 -3.05564 D61 -0.30388 0.00469 0.00000 -0.08386 -0.08314 -0.38702 Item Value Threshold Converged? Maximum Force 0.008962 0.000450 NO RMS Force 0.002313 0.000300 NO Maximum Displacement 0.887877 0.001800 NO RMS Displacement 0.138798 0.001200 NO Predicted change in Energy= 7.316948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019959 0.106517 -0.063276 2 6 0 -0.025495 0.071136 1.437207 3 6 0 1.125589 0.054127 2.183790 4 6 0 1.164787 -0.057711 3.592844 5 6 0 0.068612 -0.216662 4.414830 6 6 0 0.242750 -0.503010 5.885265 7 8 0 -0.986786 -1.029142 6.374604 8 1 0 -0.818895 -1.435955 7.236949 9 1 0 0.485572 0.438098 6.411319 10 1 0 1.073996 -1.201368 6.036921 11 1 0 -0.868288 0.292716 4.195906 12 1 0 2.143008 -0.272522 4.026011 13 1 0 2.079398 -0.015536 1.660668 14 1 0 -0.938559 0.415501 1.919637 15 1 0 0.852102 -0.412277 -0.472931 16 1 0 -0.916011 -0.364187 -0.481367 17 1 0 -0.001781 1.145684 -0.422047 18 6 0 -0.878846 -2.115390 2.156222 19 6 0 0.244919 -2.979706 1.760708 20 8 0 0.859722 -3.425601 2.942773 21 6 0 0.066707 -3.057123 4.028941 22 8 0 0.318563 -3.432749 5.144088 23 6 0 -0.947943 -2.090221 3.531193 24 1 0 -1.828795 -1.857687 4.110748 25 8 0 0.669884 -3.279943 0.676849 26 1 0 -1.681218 -1.901285 1.463526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500910 0.000000 3 C 2.522762 1.372105 0.000000 4 C 3.846792 2.465796 1.414029 0.000000 5 C 4.490626 2.992980 2.483559 1.379321 0.000000 6 C 5.985455 4.492975 3.845871 2.510704 1.508144 7 O 6.608387 5.149037 4.816484 3.648442 2.369536 8 H 7.504053 6.044652 5.615672 4.371962 3.199797 9 H 6.502759 5.013745 4.292907 2.941251 2.142086 10 H 6.334011 4.897501 4.052844 2.699945 2.147469 11 H 4.346833 2.893064 2.842724 2.149389 1.088658 12 H 4.641590 3.394469 2.129699 1.091189 2.111260 13 H 2.719224 2.118495 1.090074 2.138129 3.416009 14 H 2.207089 1.088582 2.112125 2.729032 2.764057 15 H 1.094283 2.156964 2.711180 4.093168 4.954022 16 H 1.095113 2.159502 3.383220 4.585067 4.996398 17 H 1.099506 2.147566 3.041850 4.350677 5.025567 18 C 3.255876 2.454808 2.953865 3.236412 3.099057 19 C 3.594698 3.079840 3.187275 3.569445 3.835344 20 O 4.720808 3.908645 3.571448 3.443594 3.618024 21 C 5.173236 4.063446 3.769043 3.223729 2.866554 22 O 6.305366 5.112393 4.644670 3.809637 3.307190 23 C 4.313585 3.147563 3.273111 2.932325 2.307471 24 H 4.955044 3.757668 4.012054 3.531242 2.526971 25 O 3.534372 3.505913 3.687080 4.373870 4.870085 26 H 3.020295 2.575375 3.495795 4.004061 3.822310 6 7 8 9 10 6 C 0.000000 7 O 1.424088 0.000000 8 H 1.955640 0.968155 0.000000 9 H 1.105160 2.078937 2.428040 0.000000 10 H 1.096210 2.095355 2.253472 1.781647 0.000000 11 H 2.172906 2.551093 3.498384 2.600409 3.064978 12 H 2.668507 3.985470 4.520682 2.990279 2.459532 13 H 4.632291 5.714024 6.443027 5.031376 4.644202 14 H 4.238556 4.683594 5.631698 4.712098 4.859698 15 H 6.387973 7.116936 7.955024 6.946249 6.561255 16 H 6.472712 6.888506 7.792979 7.079351 6.866518 17 H 6.523816 7.203789 8.123593 6.887168 6.955876 18 C 4.214678 4.357331 5.126307 5.146629 4.439465 19 C 4.811029 5.158472 5.788272 5.776459 4.704875 20 O 4.192906 4.574940 5.021593 5.205667 3.816658 21 C 3.162345 3.274857 3.701864 4.250617 2.913836 22 O 3.022989 2.999238 3.108225 4.076423 2.519303 23 C 3.078741 3.035191 3.765282 4.091759 3.340205 24 H 3.045548 2.553529 3.312234 3.989932 3.545010 25 O 5.917889 6.346265 6.975075 6.836808 5.763172 26 H 5.020817 5.036026 5.855984 5.886285 5.384889 11 12 13 14 15 11 H 0.000000 12 H 3.068593 0.000000 13 H 3.900166 2.380112 0.000000 14 H 2.280660 3.795556 3.059562 0.000000 15 H 5.025415 4.682569 2.493172 3.100978 0.000000 16 H 4.723418 5.448161 3.698965 2.524528 1.768787 17 H 4.775341 5.137767 3.165034 2.625682 1.777343 18 C 3.155851 4.002983 3.661443 2.542626 3.578997 19 C 4.228258 4.007891 3.487352 3.599071 3.456806 20 O 4.287451 3.572413 3.841867 4.362876 4.554911 21 C 3.481883 3.473476 4.348665 4.185551 5.280048 22 O 4.023276 3.816507 5.187687 5.175565 6.399908 23 C 2.475192 3.619787 4.119220 2.979235 4.699858 24 H 2.356705 4.277283 4.966929 3.280377 5.503320 25 O 5.245343 4.736198 3.689307 4.217573 3.094948 26 H 3.597276 4.883022 4.211549 2.475293 3.519194 16 17 18 19 20 16 H 0.000000 17 H 1.766082 0.000000 18 C 3.166223 4.248684 0.000000 19 C 3.635326 4.673770 1.471843 0.000000 20 O 4.924450 5.741154 2.314721 1.405020 0.000000 21 C 5.344203 6.122056 2.299567 2.276540 1.394421 22 O 6.525794 7.214328 3.478012 3.414372 2.266869 23 C 4.368163 5.195614 1.376936 2.312731 2.323173 24 H 4.914390 5.736240 2.188375 3.328950 3.324251 25 O 3.515417 4.609217 2.437887 1.202284 2.278523 26 H 2.594383 3.957261 1.081420 2.227401 3.311810 21 22 23 24 25 21 C 0.000000 22 O 1.203362 0.000000 23 C 1.487336 2.451092 0.000000 24 H 2.244608 2.856529 1.079748 0.000000 25 O 3.413209 4.483638 3.489998 4.478602 0.000000 26 H 3.312485 4.459938 2.201961 2.651690 2.836766 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.302280 -1.457843 -0.409896 2 6 0 -1.807325 -1.505509 -0.285138 3 6 0 -1.163233 -1.514552 0.926364 4 6 0 0.241212 -1.480241 1.087089 5 6 0 1.162479 -1.381474 0.065306 6 6 0 2.626125 -1.174542 0.364332 7 8 0 3.248676 -0.692569 -0.822326 8 1 0 4.114782 -0.331845 -0.583449 9 1 0 3.075502 -2.139986 0.659895 10 1 0 2.744388 -0.474692 1.199736 11 1 0 0.997056 -1.890328 -0.882785 12 1 0 0.599611 -1.276770 2.097457 13 1 0 -1.762077 -1.403473 1.830415 14 1 0 -1.267915 -1.888058 -1.149837 15 1 0 -3.755957 -0.905710 0.418826 16 1 0 -3.614258 -0.976652 -1.342848 17 1 0 -3.719113 -2.475264 -0.414294 18 6 0 -0.895514 0.626460 -1.090990 19 6 0 -1.337458 1.526106 -0.013193 20 8 0 -0.189759 1.914094 0.698378 21 6 0 0.938443 1.475696 0.006008 22 8 0 2.046996 1.792425 0.350789 23 6 0 0.476688 0.524436 -1.039963 24 1 0 1.116207 0.248596 -1.865060 25 8 0 -2.435393 1.891375 0.313310 26 1 0 -1.527215 0.440362 -1.948773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9988597 0.5965291 0.4383171 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 925.0713298865 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.13D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999901 -0.011433 -0.000937 0.008110 Ang= -1.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.097280527 A.U. after 14 cycles NFock= 14 Conv=0.39D-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 -0.000053348 -0.002350796 -0.000613404 2 6 -0.000200574 0.008568990 -0.001901093 3 6 0.003327103 0.003004084 0.001844968 4 6 0.002541022 -0.006429659 0.000692880 5 6 0.003923536 0.012412352 0.007149665 6 6 -0.003742343 0.000712536 0.000230868 7 8 -0.000862342 0.003393889 0.000553128 8 1 0.000445693 -0.001339892 -0.000831826 9 1 0.001006631 0.000060898 -0.000567072 10 1 0.000046581 -0.000873600 0.000262590 11 1 -0.000916686 -0.004868333 -0.004761262 12 1 -0.000368533 -0.000466000 -0.000495857 13 1 -0.000904608 -0.002201288 -0.000159797 14 1 -0.001041954 -0.004489545 -0.000058838 15 1 -0.000040462 0.000128130 0.000174707 16 1 -0.000173678 0.000205922 -0.000230739 17 1 -0.000460421 -0.000016490 0.000069909 18 6 -0.007670098 -0.001123309 -0.001272741 19 6 0.006506540 0.004846095 0.000916296 20 8 -0.002547182 -0.004545481 -0.003550730 21 6 0.008498049 0.013389696 0.004210297 22 8 -0.002288065 -0.005009198 -0.001938287 23 6 -0.006737080 -0.014191931 -0.002090565 24 1 0.001876672 0.000736562 0.003134749 25 8 -0.001385562 -0.001862778 -0.000115306 26 1 0.001221109 0.002309147 -0.000652540 ------------------------------------------------------------------- Cartesian Forces: Max 0.014191931 RMS 0.003973668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006060662 RMS 0.001497640 Search for a saddle point. Step number 14 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00119 0.00079 0.00682 0.00777 0.01111 Eigenvalues --- 0.01276 0.01547 0.01973 0.02089 0.02146 Eigenvalues --- 0.02309 0.02719 0.02764 0.03596 0.03771 Eigenvalues --- 0.04348 0.05103 0.05371 0.05986 0.06301 Eigenvalues --- 0.07053 0.07106 0.07275 0.07585 0.07877 Eigenvalues --- 0.10423 0.12216 0.13718 0.13975 0.15232 Eigenvalues --- 0.15399 0.15726 0.15916 0.15993 0.16027 Eigenvalues --- 0.16102 0.16263 0.16488 0.18737 0.22217 Eigenvalues --- 0.22815 0.23911 0.24518 0.24958 0.24981 Eigenvalues --- 0.29844 0.31078 0.32151 0.32495 0.32863 Eigenvalues --- 0.33406 0.33738 0.34338 0.34434 0.34441 Eigenvalues --- 0.34919 0.34956 0.34996 0.35161 0.35345 Eigenvalues --- 0.35616 0.35799 0.41002 0.41993 0.44472 Eigenvalues --- 0.46191 0.46850 0.47903 0.52292 0.53544 Eigenvalues --- 1.03042 1.03331 Eigenvectors required to have negative eigenvalues: D26 D25 D24 R13 D29 1 -0.31721 -0.31349 -0.29380 0.29088 -0.22058 D28 D45 D27 D23 D22 1 -0.21686 -0.20031 -0.19716 -0.19187 -0.18815 RFO step: Lambda0=5.807864475D-03 Lambda=-7.84756574D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15118640 RMS(Int)= 0.02510461 Iteration 2 RMS(Cart)= 0.02779025 RMS(Int)= 0.00119834 Iteration 3 RMS(Cart)= 0.00114839 RMS(Int)= 0.00045347 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00045346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83631 0.00055 0.00000 0.00000 0.00000 2.83631 R2 2.06789 -0.00016 0.00000 -0.00202 -0.00202 2.06587 R3 2.06946 0.00014 0.00000 0.00020 0.00020 2.06967 R4 2.07777 -0.00005 0.00000 0.00008 0.00008 2.07785 R5 2.59290 0.00307 0.00000 0.01520 0.01520 2.60810 R6 2.05712 -0.00057 0.00000 -0.00009 -0.00009 2.05703 R7 2.67213 0.00108 0.00000 -0.01663 -0.01663 2.65549 R8 2.05994 -0.00057 0.00000 -0.00212 -0.00212 2.05782 R9 2.60654 0.00202 0.00000 0.02040 0.02040 2.62694 R10 2.06205 -0.00044 0.00000 -0.00303 -0.00303 2.05902 R11 2.84998 -0.00107 0.00000 -0.00434 -0.00434 2.84564 R12 2.05726 -0.00053 0.00000 -0.00039 -0.00039 2.05688 R13 4.36049 0.00606 0.00000 -0.18937 -0.18937 4.17112 R14 2.69114 -0.00049 0.00000 -0.00069 -0.00069 2.69044 R15 2.08845 0.00000 0.00000 0.00013 0.00013 2.08858 R16 2.07154 0.00063 0.00000 0.00165 0.00165 2.07318 R17 1.82955 -0.00010 0.00000 -0.00034 -0.00034 1.82921 R18 2.78138 0.00146 0.00000 -0.00280 -0.00260 2.77878 R19 2.60203 0.00189 0.00000 0.02109 0.02084 2.62287 R20 2.04359 -0.00003 0.00000 0.00006 0.00006 2.04365 R21 2.65510 -0.00128 0.00000 0.00467 0.00502 2.66013 R22 2.27199 0.00008 0.00000 -0.00004 -0.00004 2.27195 R23 2.63507 0.00250 0.00000 -0.00573 -0.00567 2.62940 R24 2.27402 -0.00071 0.00000 -0.00003 -0.00003 2.27399 R25 2.81066 0.00044 0.00000 0.00642 0.00607 2.81673 R26 2.04043 0.00031 0.00000 0.00093 0.00093 2.04135 A1 1.94552 -0.00010 0.00000 0.00444 0.00444 1.94997 A2 1.94821 0.00029 0.00000 0.00003 0.00002 1.94823 A3 1.92682 -0.00018 0.00000 -0.00743 -0.00743 1.91939 A4 1.88112 0.00008 0.00000 -0.00088 -0.00089 1.88023 A5 1.88888 0.00022 0.00000 0.00566 0.00567 1.89455 A6 1.87045 -0.00032 0.00000 -0.00173 -0.00174 1.86870 A7 2.14261 0.00074 0.00000 -0.00158 -0.00225 2.14036 A8 2.02493 -0.00048 0.00000 -0.01483 -0.01549 2.00944 A9 2.05606 0.00064 0.00000 -0.00570 -0.00646 2.04960 A10 2.17297 0.00085 0.00000 -0.02327 -0.02365 2.14932 A11 2.06431 -0.00106 0.00000 0.00161 0.00124 2.06555 A12 2.03633 0.00006 0.00000 0.01518 0.01478 2.05110 A13 2.19066 0.00170 0.00000 -0.02225 -0.02225 2.16841 A14 2.02194 -0.00082 0.00000 0.01093 0.01093 2.03287 A15 2.04114 -0.00064 0.00000 0.01327 0.01327 2.05441 A16 2.10732 0.00038 0.00000 -0.00277 -0.00303 2.10429 A17 2.10619 0.00068 0.00000 -0.02704 -0.02742 2.07877 A18 1.78797 -0.00122 0.00000 -0.00706 -0.00692 1.78105 A19 1.96522 -0.00027 0.00000 0.00807 0.00758 1.97280 A20 1.84427 0.00096 0.00000 -0.00602 -0.00613 1.83814 A21 1.49448 -0.00138 0.00000 0.06136 0.06147 1.55595 A22 1.88124 -0.00098 0.00000 0.01488 0.01486 1.89610 A23 1.90475 0.00013 0.00000 -0.00757 -0.00756 1.89720 A24 1.92133 0.00007 0.00000 -0.00764 -0.00775 1.91358 A25 1.91851 0.00012 0.00000 -0.01533 -0.01527 1.90324 A26 1.95174 0.00078 0.00000 0.01242 0.01241 1.96414 A27 1.88603 -0.00013 0.00000 0.00256 0.00254 1.88857 A28 1.88765 -0.00028 0.00000 -0.00063 -0.00063 1.88702 A29 1.89377 -0.00053 0.00000 -0.00306 -0.00447 1.88930 A30 2.10671 0.00027 0.00000 -0.01666 -0.01808 2.08863 A31 2.21277 0.00066 0.00000 -0.01389 -0.01521 2.19756 A32 1.86960 0.00025 0.00000 0.00247 0.00128 1.87089 A33 2.28998 -0.00006 0.00000 0.00155 -0.00046 2.28952 A34 2.12296 -0.00011 0.00000 -0.00768 -0.00959 2.11336 A35 1.89929 0.00117 0.00000 0.00498 0.00555 1.90485 A36 2.11803 -0.00159 0.00000 0.00131 -0.00007 2.11796 A37 1.87452 -0.00088 0.00000 0.00381 0.00207 1.87659 A38 2.28607 0.00286 0.00000 0.00393 0.00256 2.28863 A39 1.95534 -0.00139 0.00000 -0.00531 -0.00530 1.95003 A40 1.67011 -0.00083 0.00000 0.02025 0.02045 1.69056 A41 1.54978 0.00023 0.00000 0.00411 0.00420 1.55399 A42 1.86300 0.00068 0.00000 0.00228 0.00193 1.86493 A43 2.19058 -0.00028 0.00000 0.00563 0.00566 2.19624 A44 2.11403 0.00061 0.00000 -0.01851 -0.01847 2.09556 D1 0.54595 -0.00155 0.00000 -0.01121 -0.01133 0.53462 D2 -2.96824 0.00126 0.00000 -0.07898 -0.07887 -3.04711 D3 2.65064 -0.00131 0.00000 -0.00924 -0.00936 2.64128 D4 -0.86354 0.00149 0.00000 -0.07701 -0.07690 -0.94044 D5 -1.55401 -0.00164 0.00000 -0.01630 -0.01640 -1.57041 D6 1.21499 0.00117 0.00000 -0.08406 -0.08394 1.13105 D7 -3.07408 0.00096 0.00000 -0.00297 -0.00311 -3.07719 D8 -0.08601 -0.00023 0.00000 -0.05312 -0.05304 -0.13905 D9 0.44634 -0.00166 0.00000 0.06773 0.06765 0.51399 D10 -2.84878 -0.00286 0.00000 0.01758 0.01772 -2.83105 D11 0.04605 -0.00127 0.00000 -0.02072 -0.02080 0.02525 D12 2.92014 -0.00029 0.00000 -0.00949 -0.00957 2.91057 D13 -2.94426 0.00000 0.00000 0.02972 0.02979 -2.91446 D14 -0.07017 0.00098 0.00000 0.04095 0.04102 -0.02914 D15 3.00261 0.00110 0.00000 0.04441 0.04419 3.04680 D16 -0.64925 0.00281 0.00000 -0.00286 -0.00247 -0.65172 D17 0.96167 0.00060 0.00000 0.05918 0.05901 1.02068 D18 0.13115 0.00013 0.00000 0.03346 0.03324 0.16439 D19 2.76247 0.00185 0.00000 -0.01381 -0.01342 2.74905 D20 -1.90979 -0.00036 0.00000 0.04823 0.04805 -1.86174 D21 -2.82351 -0.00035 0.00000 0.21522 0.21510 -2.60841 D22 1.37669 -0.00000 0.00000 0.22925 0.22915 1.60584 D23 -0.69052 0.00003 0.00000 0.23523 0.23509 -0.45543 D24 0.79046 -0.00218 0.00000 0.26828 0.26846 1.05892 D25 -1.29253 -0.00183 0.00000 0.28232 0.28251 -1.01002 D26 2.92345 -0.00180 0.00000 0.28830 0.28845 -3.07129 D27 -0.81133 -0.00096 0.00000 0.19961 0.19956 -0.61177 D28 -2.89432 -0.00061 0.00000 0.21364 0.21361 -2.68071 D29 1.32166 -0.00058 0.00000 0.21962 0.21955 1.54121 D30 -0.66253 -0.00297 0.00000 -0.19847 -0.19845 -0.86099 D31 1.26863 -0.00297 0.00000 -0.18780 -0.18809 1.08054 D32 -2.89985 -0.00237 0.00000 -0.20526 -0.20531 -3.10516 D33 -2.88378 -0.00325 0.00000 -0.18865 -0.18851 -3.07229 D34 -0.95262 -0.00324 0.00000 -0.17798 -0.17815 -1.13076 D35 1.16209 -0.00264 0.00000 -0.19545 -0.19537 0.96672 D36 1.44008 -0.00262 0.00000 -0.21352 -0.21331 1.22677 D37 -2.91194 -0.00262 0.00000 -0.20285 -0.20294 -3.11488 D38 -0.79723 -0.00201 0.00000 -0.22032 -0.22017 -1.01740 D39 2.87595 -0.00085 0.00000 -0.32690 -0.32680 2.54915 D40 -1.33301 -0.00120 0.00000 -0.33591 -0.33590 -1.66891 D41 0.76184 -0.00078 0.00000 -0.33492 -0.33503 0.42681 D42 -0.03290 0.00112 0.00000 -0.06756 -0.06733 -0.10023 D43 -3.13525 -0.00153 0.00000 0.04278 0.04312 -3.09214 D44 -2.80679 -0.00002 0.00000 0.01929 0.01916 -2.78763 D45 0.37405 -0.00268 0.00000 0.12964 0.12960 0.50365 D46 1.71266 -0.00055 0.00000 0.10860 0.10847 1.82113 D47 -0.09374 0.00064 0.00000 0.08629 0.08611 -0.00763 D48 -2.73574 -0.00159 0.00000 0.11317 0.11319 -2.62255 D49 -1.82512 0.00056 0.00000 0.01448 0.01461 -1.81052 D50 2.65167 0.00174 0.00000 -0.00782 -0.00775 2.64391 D51 0.00966 -0.00049 0.00000 0.01906 0.01932 0.02899 D52 0.15547 -0.00261 0.00000 0.01914 0.01924 0.17471 D53 -3.02080 -0.00026 0.00000 -0.07814 -0.07752 -3.09833 D54 3.02083 -0.00094 0.00000 -0.05829 -0.05797 2.96286 D55 -0.21264 0.00308 0.00000 0.03284 0.03309 -0.17955 D56 -1.81834 -0.00082 0.00000 -0.07807 -0.07823 -1.89657 D57 0.18993 -0.00246 0.00000 -0.07553 -0.07556 0.11437 D58 2.85854 -0.00066 0.00000 -0.09296 -0.09285 2.76569 D59 1.21928 0.00338 0.00000 0.02486 0.02482 1.24410 D60 -3.05564 0.00174 0.00000 0.02739 0.02749 -3.02815 D61 -0.38702 0.00354 0.00000 0.00997 0.01020 -0.37683 Item Value Threshold Converged? Maximum Force 0.006061 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.669990 0.001800 NO RMS Displacement 0.160996 0.001200 NO Predicted change in Energy=-7.989422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046201 0.025376 -0.036550 2 6 0 0.031871 0.011231 1.464225 3 6 0 1.186840 -0.014157 2.219350 4 6 0 1.186150 -0.103306 3.621746 5 6 0 0.037733 -0.204237 4.398518 6 6 0 0.135604 -0.417456 5.885979 7 8 0 -1.000013 -1.161475 6.314687 8 1 0 -0.725711 -1.736068 7.043780 9 1 0 0.131029 0.568034 6.386300 10 1 0 1.081605 -0.918920 6.125148 11 1 0 -0.850168 0.353088 4.105689 12 1 0 2.139503 -0.338471 4.093987 13 1 0 2.136819 -0.157036 1.706566 14 1 0 -0.857352 0.440770 1.922135 15 1 0 0.915639 -0.501978 -0.437908 16 1 0 -0.850813 -0.445009 -0.453217 17 1 0 0.066427 1.062151 -0.402199 18 6 0 -0.968414 -2.023554 2.220318 19 6 0 0.074340 -2.915571 1.691884 20 8 0 0.843944 -3.350781 2.787265 21 6 0 0.211971 -2.972633 3.967800 22 8 0 0.580642 -3.386882 5.035752 23 6 0 -0.894340 -2.041477 3.606188 24 1 0 -1.720942 -1.893348 4.285675 25 8 0 0.402332 -3.168459 0.563207 26 1 0 -1.857865 -1.834130 1.635052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500911 0.000000 3 C 2.528183 1.380149 0.000000 4 C 3.833950 2.449566 1.405226 0.000000 5 C 4.441016 2.942199 2.470901 1.390117 0.000000 6 C 5.939734 4.443696 3.835611 2.515768 1.505849 7 O 6.545334 5.095783 4.782306 3.626426 2.380110 8 H 7.336866 5.895627 5.467902 4.246345 3.150677 9 H 6.446292 4.954461 4.337874 3.034261 2.134569 10 H 6.319041 4.867373 4.010602 2.634991 2.140489 11 H 4.250767 2.805743 2.800455 2.142216 1.088452 12 H 4.644958 3.388222 2.127677 1.089585 2.127956 13 H 2.728078 2.125522 1.088954 2.138824 3.413941 14 H 2.196681 1.088533 2.115187 2.713042 2.711030 15 H 1.093212 2.159291 2.715242 4.088142 4.924468 16 H 1.095220 2.159600 3.388256 4.568512 4.938301 17 H 1.099550 2.142234 3.047340 4.336381 4.965022 18 C 3.212633 2.390104 2.946659 3.208349 3.011113 19 C 3.411370 2.935950 3.151838 3.587385 3.831259 20 O 4.473116 3.703109 3.401936 3.370395 3.625859 21 C 5.005033 3.899200 3.572118 3.049888 2.807114 22 O 6.136561 4.960254 4.435637 3.626007 3.290904 23 C 4.292557 3.107971 3.219419 2.843447 2.207260 24 H 5.048359 3.828884 4.031904 3.477965 2.441059 25 O 3.269116 3.325583 3.647998 4.400477 4.860983 26 H 3.142847 2.646817 3.594988 4.026008 3.726471 6 7 8 9 10 6 C 0.000000 7 O 1.423721 0.000000 8 H 1.954765 0.967975 0.000000 9 H 1.105230 2.067749 2.544636 0.000000 10 H 1.097081 2.104256 2.185865 1.784048 0.000000 11 H 2.175986 2.682540 3.607276 2.492014 3.070499 12 H 2.689440 3.932608 4.343272 3.179689 2.362559 13 H 4.641138 5.664220 6.258855 5.142842 4.606279 14 H 4.175473 4.677826 5.566615 4.574042 4.824275 15 H 6.372373 7.049979 7.758393 6.952003 6.578381 16 H 6.415542 6.807357 7.608380 6.983499 6.872679 17 H 6.460278 7.155303 7.993754 6.806764 6.896483 18 C 4.151563 4.184261 4.838114 5.027973 4.546482 19 C 4.882087 5.059783 5.538421 5.846047 4.965384 20 O 4.325295 4.542681 4.815500 5.368279 4.136653 21 C 3.195962 3.202667 3.445285 4.288591 3.102926 22 O 3.120647 3.014396 2.909282 4.203272 2.743827 23 C 2.982562 2.849831 3.455249 3.948411 3.392588 24 H 2.861117 2.274262 2.936386 3.728381 3.491051 25 O 5.997588 6.250927 6.732166 6.924118 6.037966 26 H 4.904209 4.804931 5.526819 5.683349 5.444177 11 12 13 14 15 11 H 0.000000 12 H 3.068636 0.000000 13 H 3.864985 2.394306 0.000000 14 H 2.185326 3.782235 3.060866 0.000000 15 H 4.949090 4.697089 2.491793 3.098721 0.000000 16 H 4.628237 5.443381 3.697774 2.535141 1.767437 17 H 4.654457 5.145393 3.196846 2.577209 1.780150 18 C 3.035957 4.001161 3.659276 2.484783 3.595972 19 C 4.167170 4.083680 3.444351 3.490859 3.327046 20 O 4.280994 3.529874 3.611017 4.244847 4.303785 21 C 3.493933 3.266514 4.092164 4.120621 5.099956 22 O 4.110913 3.551025 4.892553 5.139393 6.196439 23 C 2.446506 3.513172 4.043217 2.999827 4.690501 24 H 2.416012 4.166224 4.954684 3.432233 5.585670 25 O 5.149683 4.846958 3.658468 4.057096 2.894104 26 H 3.450134 4.925679 4.333043 2.501723 3.710003 16 17 18 19 20 16 H 0.000000 17 H 1.765067 0.000000 18 C 3.106996 4.179720 0.000000 19 C 3.400153 4.495277 1.470466 0.000000 20 O 4.670807 5.500107 2.316809 1.407679 0.000000 21 C 5.202286 5.949584 2.312521 2.280788 1.391421 22 O 6.390028 7.044829 3.490689 3.414664 2.264139 23 C 4.362267 5.159724 1.387965 2.316667 2.325198 24 H 5.031094 5.822871 2.202034 3.315981 3.308774 25 O 3.165544 4.352344 2.436343 1.202266 2.274796 26 H 2.702717 4.030103 1.081453 2.214986 3.305692 21 22 23 24 25 21 C 0.000000 22 O 1.203346 0.000000 23 C 1.490549 2.455471 0.000000 24 H 2.236526 2.844388 1.080238 0.000000 25 O 3.415530 4.481425 3.494450 4.471126 0.000000 26 H 3.319958 4.463420 2.203804 2.654818 2.835097 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.212171 -1.461595 -0.321040 2 6 0 -1.714572 -1.485444 -0.224292 3 6 0 -1.046685 -1.485617 0.983490 4 6 0 0.353692 -1.432068 1.087124 5 6 0 1.215675 -1.344513 0.000044 6 6 0 2.696643 -1.169640 0.209171 7 8 0 3.226683 -0.430456 -0.886112 8 1 0 3.947526 0.123930 -0.554422 9 1 0 3.171247 -2.167463 0.234298 10 1 0 2.877481 -0.679651 1.173949 11 1 0 0.975648 -1.889303 -0.911175 12 1 0 0.759716 -1.214241 2.074490 13 1 0 -1.624719 -1.335041 1.893998 14 1 0 -1.202878 -1.921529 -1.080390 15 1 0 -3.663585 -0.929054 0.520232 16 1 0 -3.549406 -0.975831 -1.242893 17 1 0 -3.604001 -2.488857 -0.335571 18 6 0 -0.836051 0.535017 -1.150864 19 6 0 -1.417917 1.434362 -0.143450 20 8 0 -0.372068 1.837376 0.708217 21 6 0 0.842263 1.432910 0.162452 22 8 0 1.889947 1.817888 0.612111 23 6 0 0.540540 0.517369 -0.974423 24 1 0 1.275497 0.356633 -1.749611 25 8 0 -2.561147 1.713977 0.102078 26 1 0 -1.358350 0.365429 -2.082522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0506719 0.6010915 0.4535789 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.7428950798 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.05D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999743 -0.005735 0.002487 -0.021793 Ang= -2.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.096323598 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001066675 -0.002735864 -0.000772292 2 6 -0.003642026 0.007980711 -0.002478010 3 6 0.001787373 -0.000751037 0.002808933 4 6 0.002668268 -0.002293123 -0.001167242 5 6 0.003011171 0.007760917 0.001253524 6 6 -0.001645198 0.000881150 0.000049535 7 8 -0.001171946 0.002256037 0.006835358 8 1 -0.000010228 -0.001214353 -0.001508271 9 1 0.002004324 -0.000740109 -0.000383990 10 1 -0.001683020 -0.001399467 0.000881896 11 1 -0.001591489 -0.004512016 -0.003843095 12 1 -0.000099696 -0.000165040 0.000557445 13 1 -0.000155640 -0.000707280 0.000083375 14 1 -0.000915275 -0.003649962 0.000290299 15 1 0.000202530 -0.000070423 -0.000024563 16 1 0.000254223 0.000021136 0.000034347 17 1 0.000200286 -0.000025035 0.000119668 18 6 -0.005567783 -0.004964859 -0.001788952 19 6 0.014665650 0.015715519 -0.000510899 20 8 -0.001986907 -0.003516780 -0.000977925 21 6 -0.001969295 -0.000251882 -0.000818955 22 8 0.000639919 0.000432338 0.000961136 23 6 -0.001789695 -0.004911801 0.000771631 24 1 0.002027904 0.000696512 0.001443517 25 8 -0.004577268 -0.007628909 -0.001135720 26 1 0.000410493 0.003793622 -0.000680752 ------------------------------------------------------------------- Cartesian Forces: Max 0.015715519 RMS 0.003556998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007975464 RMS 0.002302296 Search for a saddle point. Step number 15 out of a maximum of 141 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 --- -0.00469 0.00064 0.00690 0.00764 0.01263 Eigenvalues --- 0.01452 0.01581 0.02060 0.02106 0.02156 Eigenvalues --- 0.02363 0.02756 0.02811 0.03581 0.03774 Eigenvalues --- 0.04325 0.05105 0.05362 0.05985 0.06295 Eigenvalues --- 0.07056 0.07106 0.07276 0.07585 0.07884 Eigenvalues --- 0.10439 0.12219 0.13734 0.13980 0.15231 Eigenvalues --- 0.15403 0.15732 0.15923 0.15994 0.16027 Eigenvalues --- 0.16105 0.16272 0.16488 0.18767 0.22217 Eigenvalues --- 0.22841 0.23923 0.24575 0.24692 0.25080 Eigenvalues --- 0.29950 0.31101 0.32164 0.32535 0.32866 Eigenvalues --- 0.33407 0.33738 0.34338 0.34435 0.34443 Eigenvalues --- 0.34920 0.34956 0.35001 0.35175 0.35346 Eigenvalues --- 0.35617 0.35799 0.41015 0.41996 0.44479 Eigenvalues --- 0.46210 0.46858 0.47910 0.52292 0.53544 Eigenvalues --- 1.03043 1.03332 Eigenvectors required to have negative eigenvalues: R13 D26 D41 D25 D40 1 0.33766 -0.30121 0.28691 -0.28650 0.27290 D24 D39 D29 D28 D23 1 -0.26226 0.25681 -0.18802 -0.17331 -0.17289 RFO step: Lambda0=8.927785602D-05 Lambda=-9.08356542D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07527044 RMS(Int)= 0.00791976 Iteration 2 RMS(Cart)= 0.00663836 RMS(Int)= 0.00175827 Iteration 3 RMS(Cart)= 0.00008563 RMS(Int)= 0.00175595 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00175595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83631 0.00061 0.00000 -0.00172 -0.00172 2.83459 R2 2.06587 0.00020 0.00000 0.00047 0.00047 2.06634 R3 2.06967 -0.00023 0.00000 -0.00190 -0.00190 2.06777 R4 2.07785 -0.00006 0.00000 0.00121 0.00121 2.07906 R5 2.60810 0.00573 0.00000 0.00160 0.00160 2.60970 R6 2.05703 -0.00057 0.00000 -0.00267 -0.00267 2.05435 R7 2.65549 -0.00006 0.00000 0.00860 0.00860 2.66409 R8 2.05782 -0.00008 0.00000 0.00095 0.00095 2.05877 R9 2.62694 -0.00050 0.00000 -0.01368 -0.01368 2.61326 R10 2.05902 0.00019 0.00000 0.00104 0.00104 2.06005 R11 2.84564 0.00567 0.00000 0.02149 0.02149 2.86713 R12 2.05688 0.00002 0.00000 0.00025 0.00025 2.05712 R13 4.17112 0.00073 0.00000 -0.05030 -0.05030 4.12082 R14 2.69044 0.00201 0.00000 0.00851 0.00851 2.69896 R15 2.08858 -0.00084 0.00000 -0.00321 -0.00321 2.08538 R16 2.07318 -0.00062 0.00000 -0.00308 -0.00308 2.07010 R17 1.82921 -0.00042 0.00000 -0.00141 -0.00141 1.82780 R18 2.77878 0.00286 0.00000 -0.00114 0.00042 2.77920 R19 2.62287 0.00384 0.00000 -0.00509 -0.00530 2.61757 R20 2.04365 0.00069 0.00000 0.00193 0.00193 2.04558 R21 2.66013 -0.00038 0.00000 0.00597 0.00716 2.66728 R22 2.27195 0.00142 0.00000 0.00161 0.00161 2.27356 R23 2.62940 0.00147 0.00000 -0.00689 -0.00773 2.62168 R24 2.27399 0.00090 0.00000 0.00189 0.00189 2.27588 R25 2.81673 -0.00070 0.00000 0.00193 0.00024 2.81697 R26 2.04135 -0.00055 0.00000 -0.00199 -0.00199 2.03936 A1 1.94997 -0.00012 0.00000 -0.00075 -0.00075 1.94922 A2 1.94823 0.00018 0.00000 -0.00290 -0.00291 1.94533 A3 1.91939 -0.00015 0.00000 0.00426 0.00426 1.92365 A4 1.88023 -0.00002 0.00000 -0.00070 -0.00071 1.87952 A5 1.89455 -0.00001 0.00000 -0.00303 -0.00303 1.89153 A6 1.86870 0.00013 0.00000 0.00316 0.00316 1.87186 A7 2.14036 0.00021 0.00000 0.00795 0.00635 2.14671 A8 2.00944 0.00043 0.00000 0.01576 0.01412 2.02355 A9 2.04960 0.00041 0.00000 0.01630 0.01465 2.06424 A10 2.14932 -0.00111 0.00000 0.01268 0.01258 2.16190 A11 2.06555 0.00042 0.00000 -0.00413 -0.00423 2.06132 A12 2.05110 0.00047 0.00000 -0.00408 -0.00418 2.04692 A13 2.16841 -0.00675 0.00000 -0.03369 -0.03368 2.13472 A14 2.03287 0.00366 0.00000 0.02446 0.02446 2.05733 A15 2.05441 0.00285 0.00000 0.01119 0.01119 2.06560 A16 2.10429 0.00165 0.00000 0.01157 0.01164 2.11593 A17 2.07877 -0.00067 0.00000 -0.02012 -0.02055 2.05822 A18 1.78105 -0.00798 0.00000 -0.04360 -0.04371 1.73734 A19 1.97280 0.00004 0.00000 0.02214 0.02206 1.99487 A20 1.83814 0.00785 0.00000 0.01680 0.01689 1.85503 A21 1.55595 -0.00173 0.00000 0.00219 0.00159 1.55754 A22 1.89610 0.00758 0.00000 0.04359 0.04351 1.93961 A23 1.89720 -0.00126 0.00000 -0.00920 -0.00912 1.88807 A24 1.91358 -0.00127 0.00000 -0.00632 -0.00654 1.90703 A25 1.90324 -0.00268 0.00000 -0.01808 -0.01805 1.88519 A26 1.96414 -0.00270 0.00000 -0.00313 -0.00338 1.96076 A27 1.88857 0.00027 0.00000 -0.00767 -0.00782 1.88075 A28 1.88702 0.00062 0.00000 0.00158 0.00158 1.88860 A29 1.88930 -0.00063 0.00000 0.00359 0.00505 1.89435 A30 2.08863 0.00172 0.00000 0.03245 0.02912 2.11776 A31 2.19756 -0.00046 0.00000 0.01324 0.00941 2.20697 A32 1.87089 -0.00018 0.00000 0.00410 -0.00107 1.86982 A33 2.28952 0.00151 0.00000 0.02163 0.00926 2.29878 A34 2.11336 -0.00030 0.00000 0.00785 -0.00432 2.10904 A35 1.90485 0.00101 0.00000 -0.00606 -0.00233 1.90251 A36 2.11796 -0.00004 0.00000 0.00898 0.00741 2.12537 A37 1.87659 0.00055 0.00000 0.00891 0.00690 1.88350 A38 2.28863 -0.00050 0.00000 -0.01797 -0.01941 2.26922 A39 1.95003 -0.00440 0.00000 -0.01625 -0.01598 1.93406 A40 1.69056 0.00259 0.00000 0.03443 0.03452 1.72508 A41 1.55399 0.00060 0.00000 -0.02829 -0.02791 1.52608 A42 1.86493 -0.00015 0.00000 -0.00570 -0.00550 1.85943 A43 2.19624 0.00151 0.00000 0.03049 0.03003 2.22627 A44 2.09556 -0.00069 0.00000 -0.01848 -0.01830 2.07726 D1 0.53462 -0.00141 0.00000 -0.09163 -0.09172 0.44290 D2 -3.04711 0.00131 0.00000 0.01185 0.01193 -3.03518 D3 2.64128 -0.00139 0.00000 -0.09509 -0.09517 2.54611 D4 -0.94044 0.00132 0.00000 0.00840 0.00848 -0.93196 D5 -1.57041 -0.00121 0.00000 -0.09021 -0.09030 -1.66071 D6 1.13105 0.00150 0.00000 0.01327 0.01336 1.14441 D7 -3.07719 0.00202 0.00000 0.04802 0.04812 -3.02907 D8 -0.13905 0.00077 0.00000 0.07356 0.07367 -0.06538 D9 0.51399 -0.00075 0.00000 -0.05750 -0.05761 0.45638 D10 -2.83105 -0.00201 0.00000 -0.03196 -0.03207 -2.86312 D11 0.02525 -0.00088 0.00000 0.03413 0.03413 0.05938 D12 2.91057 -0.00147 0.00000 0.04539 0.04540 2.95597 D13 -2.91446 0.00037 0.00000 0.00881 0.00881 -2.90566 D14 -0.02914 -0.00022 0.00000 0.02007 0.02007 -0.00907 D15 3.04680 0.00013 0.00000 0.03776 0.03787 3.08467 D16 -0.65172 0.00218 0.00000 0.07170 0.07136 -0.58036 D17 1.02068 -0.00468 0.00000 0.04348 0.04371 1.06439 D18 0.16439 0.00064 0.00000 0.02470 0.02480 0.18919 D19 2.74905 0.00269 0.00000 0.05864 0.05830 2.80734 D20 -1.86174 -0.00416 0.00000 0.03041 0.03065 -1.83109 D21 -2.60841 -0.00003 0.00000 -0.03407 -0.03400 -2.64241 D22 1.60584 -0.00041 0.00000 -0.03196 -0.03181 1.57403 D23 -0.45543 0.00073 0.00000 -0.01368 -0.01354 -0.46897 D24 1.05892 -0.00171 0.00000 -0.05373 -0.05386 1.00506 D25 -1.01002 -0.00209 0.00000 -0.05162 -0.05167 -1.06169 D26 -3.07129 -0.00095 0.00000 -0.03334 -0.03340 -3.10469 D27 -0.61177 -0.00334 0.00000 -0.07089 -0.07098 -0.68275 D28 -2.68071 -0.00371 0.00000 -0.06878 -0.06879 -2.74949 D29 1.54121 -0.00257 0.00000 -0.05050 -0.05052 1.49069 D30 -0.86099 0.00103 0.00000 -0.07791 -0.07786 -0.93885 D31 1.08054 0.00085 0.00000 -0.07253 -0.07249 1.00805 D32 -3.10516 0.00036 0.00000 -0.09309 -0.09344 3.08459 D33 -3.07229 -0.00054 0.00000 -0.07716 -0.07698 3.13392 D34 -1.13076 -0.00073 0.00000 -0.07178 -0.07161 -1.20237 D35 0.96672 -0.00122 0.00000 -0.09233 -0.09256 0.87416 D36 1.22677 -0.00090 0.00000 -0.10261 -0.10243 1.12434 D37 -3.11488 -0.00108 0.00000 -0.09724 -0.09707 3.07124 D38 -1.01740 -0.00157 0.00000 -0.11779 -0.11802 -1.13541 D39 2.54915 -0.00088 0.00000 -0.20914 -0.20898 2.34018 D40 -1.66891 0.00043 0.00000 -0.20546 -0.20561 -1.87453 D41 0.42681 -0.00278 0.00000 -0.22940 -0.22941 0.19741 D42 -0.10023 0.00280 0.00000 0.05553 0.05542 -0.04481 D43 -3.09214 -0.00528 0.00000 -0.20993 -0.20976 2.98129 D44 -2.78763 0.00177 0.00000 -0.04344 -0.04441 -2.83204 D45 0.50365 -0.00631 0.00000 -0.30890 -0.30959 0.19405 D46 1.82113 -0.00014 0.00000 -0.01776 -0.01752 1.80361 D47 -0.00763 -0.00122 0.00000 -0.04792 -0.04790 -0.05553 D48 -2.62255 -0.00217 0.00000 -0.05201 -0.05214 -2.67469 D49 -1.81052 0.00168 0.00000 0.09512 0.09520 -1.71531 D50 2.64391 0.00060 0.00000 0.06496 0.06482 2.70873 D51 0.02899 -0.00035 0.00000 0.06087 0.06058 0.08957 D52 0.17471 -0.00329 0.00000 -0.04062 -0.03982 0.13489 D53 -3.09833 0.00399 0.00000 0.19395 0.19199 -2.90634 D54 2.96286 0.00294 0.00000 0.10663 0.10743 3.07028 D55 -0.17955 0.00243 0.00000 0.01100 0.01004 -0.16951 D56 -1.89657 0.00294 0.00000 0.03040 0.03027 -1.86630 D57 0.11437 -0.00084 0.00000 0.02475 0.02500 0.13937 D58 2.76569 0.00083 0.00000 0.04596 0.04585 2.81154 D59 1.24410 0.00236 0.00000 -0.07801 -0.07785 1.16624 D60 -3.02815 -0.00142 0.00000 -0.08366 -0.08313 -3.11128 D61 -0.37683 0.00025 0.00000 -0.06245 -0.06227 -0.43910 Item Value Threshold Converged? Maximum Force 0.007975 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.227762 0.001800 NO RMS Displacement 0.075822 0.001200 NO Predicted change in Energy=-6.867236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011148 -0.004439 -0.009266 2 6 0 0.021662 0.040404 1.490028 3 6 0 1.176465 -0.078767 2.237943 4 6 0 1.195492 -0.170317 3.644613 5 6 0 0.036822 -0.217005 4.398040 6 6 0 0.084514 -0.389081 5.904717 7 8 0 -1.088790 -1.046552 6.385257 8 1 0 -0.816123 -1.734419 7.008176 9 1 0 0.126609 0.613202 6.364545 10 1 0 1.001924 -0.921263 6.178858 11 1 0 -0.828354 0.336681 4.037605 12 1 0 2.136673 -0.437713 4.125311 13 1 0 2.110644 -0.273258 1.712210 14 1 0 -0.851412 0.487676 1.958552 15 1 0 0.866287 -0.560790 -0.402794 16 1 0 -0.898177 -0.479956 -0.389159 17 1 0 0.042076 1.015587 -0.420373 18 6 0 -0.936424 -1.986611 2.220496 19 6 0 0.139076 -2.804133 1.639214 20 8 0 0.909760 -3.301160 2.712175 21 6 0 0.276878 -2.987733 3.906292 22 8 0 0.701168 -3.367291 4.967595 23 6 0 -0.839197 -2.047941 3.600876 24 1 0 -1.632368 -1.925084 4.322281 25 8 0 0.355007 -3.156830 0.509404 26 1 0 -1.818330 -1.727507 1.648780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500002 0.000000 3 C 2.532477 1.380995 0.000000 4 C 3.844610 2.462624 1.409775 0.000000 5 C 4.412504 2.919422 2.446204 1.382877 0.000000 6 C 5.926933 4.435976 3.838474 2.527884 1.517221 7 O 6.571590 5.135936 4.823712 3.673807 2.429852 8 H 7.274731 5.856777 5.428325 4.219782 3.137335 9 H 6.404708 4.909178 4.313915 3.025631 2.136457 10 H 6.333647 4.885779 4.033742 2.650242 2.144461 11 H 4.147083 2.701936 2.725928 2.123075 1.088583 12 H 4.669080 3.412709 2.147790 1.090134 2.128959 13 H 2.728301 2.124051 1.089454 2.140626 3.393756 14 H 2.204199 1.087118 2.123959 2.732321 2.690100 15 H 1.093459 2.158148 2.702230 4.079504 4.884077 16 H 1.094215 2.155974 3.371462 4.555288 4.884735 17 H 1.100190 2.145001 3.090484 4.388719 4.973572 18 C 3.130294 2.358030 2.846836 3.141990 2.969918 19 C 3.251482 2.850865 2.976956 3.474856 3.783492 20 O 4.368308 3.667207 3.268002 3.279216 3.621625 21 C 4.929731 3.882406 3.471991 2.974922 2.824248 22 O 6.045995 4.916054 4.300151 3.495037 3.269564 23 C 4.234633 3.091592 3.130196 2.768997 2.180644 24 H 5.015209 3.823691 3.955110 3.396356 2.389449 25 O 3.213227 3.360811 3.624515 4.410806 4.885213 26 H 3.010825 2.556615 3.469042 3.935901 3.644398 6 7 8 9 10 6 C 0.000000 7 O 1.428225 0.000000 8 H 1.959261 0.967231 0.000000 9 H 1.103533 2.057282 2.610427 0.000000 10 H 1.095451 2.104610 2.157379 1.776300 0.000000 11 H 2.201400 2.737267 3.621311 2.530428 3.085013 12 H 2.716617 3.985178 4.325663 3.187310 2.395523 13 H 4.657867 5.715918 6.224805 5.134825 4.647592 14 H 4.149323 4.691047 5.517033 4.514982 4.819849 15 H 6.358093 7.080673 7.689629 6.908130 6.592911 16 H 6.370778 6.800741 7.503398 6.917926 6.851568 17 H 6.479325 7.200547 7.967583 6.797365 6.944245 18 C 4.143416 4.272255 4.795826 5.006217 4.534401 19 C 4.902037 5.207847 5.557198 5.831560 4.989797 20 O 4.399268 4.750682 4.887634 5.410671 4.205983 21 C 3.283854 3.431981 3.519536 4.362605 3.156033 22 O 3.182483 3.255694 3.021988 4.257454 2.746027 23 C 2.985421 2.969487 3.421772 3.956303 3.362309 24 H 2.794833 2.307199 2.813653 3.702397 3.375505 25 O 6.069843 6.408078 6.754912 6.967638 6.128537 26 H 4.850278 4.840469 5.452302 5.612499 5.396801 11 12 13 14 15 11 H 0.000000 12 H 3.065740 0.000000 13 H 3.796998 2.418838 0.000000 14 H 2.084657 3.805239 3.068139 0.000000 15 H 4.836777 4.704547 2.470697 3.102535 0.000000 16 H 4.502001 5.439902 3.675796 2.539733 1.766367 17 H 4.592617 5.211781 3.238519 2.595437 1.778931 18 C 2.951483 3.933361 3.532500 2.489566 3.487748 19 C 4.068527 3.971274 3.209009 3.452397 3.119490 20 O 4.244018 3.420759 3.407380 4.245580 4.149042 21 C 3.505783 3.163764 3.942723 4.140676 4.980530 22 O 4.113846 3.369354 4.707143 5.130850 6.061748 23 C 2.424309 3.423984 3.926591 3.021048 4.598877 24 H 2.417242 4.056690 4.852951 3.466773 5.516422 25 O 5.104231 4.862377 3.583851 4.103401 2.798739 26 H 3.308687 4.841365 4.189952 2.436785 3.574542 16 17 18 19 20 16 H 0.000000 17 H 1.766833 0.000000 18 C 3.013598 4.116412 0.000000 19 C 3.254533 4.340687 1.470690 0.000000 20 O 4.565753 5.403705 2.319090 1.411466 0.000000 21 C 5.110832 5.899299 2.305701 2.278671 1.387332 22 O 6.292013 6.976691 3.483466 3.422166 2.266010 23 C 4.287474 5.131500 1.385158 2.318827 2.327916 24 H 4.982479 5.826154 2.214864 3.333105 3.308842 25 O 3.089263 4.286196 2.442344 1.203117 2.276133 26 H 2.560519 3.907309 1.082475 2.233976 3.324103 21 22 23 24 25 21 C 0.000000 22 O 1.204346 0.000000 23 C 1.490674 2.445675 0.000000 24 H 2.224296 2.818117 1.079185 0.000000 25 O 3.401991 4.476559 3.494704 4.472682 0.000000 26 H 3.327826 4.477867 2.207274 2.687233 2.839813 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.111943 -1.559358 -0.297896 2 6 0 -1.617504 -1.577056 -0.170047 3 6 0 -0.963404 -1.397823 1.032940 4 6 0 0.436048 -1.280564 1.156427 5 6 0 1.276469 -1.267546 0.058305 6 6 0 2.772212 -1.066898 0.214681 7 8 0 3.332823 -0.449146 -0.944597 8 1 0 3.922564 0.260195 -0.653776 9 1 0 3.241959 -2.058307 0.333977 10 1 0 2.966440 -0.493125 1.127410 11 1 0 0.992473 -1.862218 -0.808138 12 1 0 0.838204 -0.966677 2.119826 13 1 0 -1.562919 -1.174960 1.914883 14 1 0 -1.076077 -2.050989 -0.984950 15 1 0 -3.578808 -0.975846 0.500355 16 1 0 -3.426928 -1.127976 -1.252883 17 1 0 -3.509277 -2.584441 -0.256075 18 6 0 -0.844461 0.422077 -1.152991 19 6 0 -1.519428 1.272106 -0.160620 20 8 0 -0.516966 1.819016 0.668955 21 6 0 0.727165 1.501454 0.143616 22 8 0 1.746636 1.916743 0.632148 23 6 0 0.523147 0.511852 -0.952365 24 1 0 1.305720 0.369756 -1.681768 25 8 0 -2.667628 1.613121 -0.047314 26 1 0 -1.342078 0.117260 -2.064701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0688285 0.5936066 0.4550339 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 935.5746509841 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999554 0.020315 0.002645 -0.021748 Ang= 3.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.097949187 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000852685 0.001407424 -0.000997482 2 6 0.000620372 0.000583966 -0.000862856 3 6 0.007442816 0.005411043 0.004549912 4 6 0.005024209 0.002034921 -0.006576073 5 6 -0.001408563 0.003413735 0.008802668 6 6 -0.000932187 0.002475857 -0.002230399 7 8 0.000064150 0.002225117 0.000370627 8 1 0.000919031 -0.001634528 -0.001817876 9 1 0.001455105 -0.000352160 -0.000728324 10 1 -0.001219207 -0.001682712 0.000514510 11 1 -0.001974729 -0.004074807 0.000050200 12 1 -0.000457118 -0.000197229 -0.001252405 13 1 -0.000520146 -0.000626768 -0.000175135 14 1 -0.000909179 -0.001689187 -0.000186309 15 1 -0.000208872 0.000059963 0.000164672 16 1 -0.000390575 0.000146413 -0.000453994 17 1 -0.000260590 -0.000426386 0.000194134 18 6 -0.003455926 0.003164103 -0.004080638 19 6 -0.008636645 -0.014032309 0.001438251 20 8 0.000061307 0.000683961 -0.001632057 21 6 0.005914528 0.013291756 0.002281850 22 8 -0.002278570 -0.004859169 0.001274199 23 6 -0.002009171 -0.010275258 0.001744304 24 1 -0.001618726 0.000171211 0.000369731 25 8 0.002577640 0.005287118 -0.000058875 26 1 0.001348362 -0.000506075 -0.000702635 ------------------------------------------------------------------- Cartesian Forces: Max 0.014032309 RMS 0.003665898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016812141 RMS 0.003567039 Search for a saddle point. Step number 16 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01265 -0.00162 0.00705 0.00805 0.01279 Eigenvalues --- 0.01453 0.01598 0.02089 0.02129 0.02191 Eigenvalues --- 0.02472 0.02757 0.03277 0.03719 0.04258 Eigenvalues --- 0.04304 0.05134 0.05356 0.05977 0.06342 Eigenvalues --- 0.07064 0.07107 0.07276 0.07602 0.07966 Eigenvalues --- 0.10491 0.12234 0.13755 0.13999 0.15223 Eigenvalues --- 0.15407 0.15744 0.15922 0.15996 0.16028 Eigenvalues --- 0.16114 0.16395 0.16568 0.18924 0.22219 Eigenvalues --- 0.23091 0.23916 0.24595 0.24834 0.24974 Eigenvalues --- 0.30703 0.31547 0.32215 0.32634 0.33167 Eigenvalues --- 0.33409 0.33738 0.34339 0.34434 0.34448 Eigenvalues --- 0.34923 0.34958 0.35005 0.35174 0.35364 Eigenvalues --- 0.35623 0.35804 0.41026 0.42003 0.44474 Eigenvalues --- 0.46242 0.47048 0.48043 0.52459 0.53544 Eigenvalues --- 1.03047 1.03335 Eigenvectors required to have negative eigenvalues: D39 D40 D41 D45 D50 1 0.24950 0.22659 0.22619 0.22474 -0.22359 R13 D44 D26 D49 D25 1 -0.22200 0.21595 0.21470 -0.21436 0.21139 RFO step: Lambda0=5.763779260D-03 Lambda=-7.04029746D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08735913 RMS(Int)= 0.03382453 Iteration 2 RMS(Cart)= 0.02858660 RMS(Int)= 0.00452111 Iteration 3 RMS(Cart)= 0.00422463 RMS(Int)= 0.00045222 Iteration 4 RMS(Cart)= 0.00006999 RMS(Int)= 0.00044662 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 0.00106 0.00000 0.00334 0.00334 2.83793 R2 2.06634 -0.00025 0.00000 0.00032 0.00032 2.06666 R3 2.06777 0.00042 0.00000 0.00161 0.00161 2.06937 R4 2.07906 -0.00048 0.00000 -0.00147 -0.00147 2.07758 R5 2.60970 0.00142 0.00000 0.00245 0.00245 2.61216 R6 2.05435 -0.00004 0.00000 0.00120 0.00120 2.05555 R7 2.66409 -0.00200 0.00000 0.00029 0.00029 2.66437 R8 2.05877 -0.00025 0.00000 -0.00101 -0.00101 2.05776 R9 2.61326 0.01265 0.00000 0.00653 0.00653 2.61979 R10 2.06005 -0.00090 0.00000 -0.00029 -0.00029 2.05977 R11 2.86713 -0.00397 0.00000 -0.01144 -0.01144 2.85569 R12 2.05712 -0.00052 0.00000 -0.00102 -0.00102 2.05610 R13 4.12082 0.00896 0.00000 0.13592 0.13592 4.25674 R14 2.69896 -0.00157 0.00000 -0.00504 -0.00504 2.69391 R15 2.08538 -0.00057 0.00000 0.00136 0.00136 2.08673 R16 2.07010 -0.00008 0.00000 0.00288 0.00288 2.07298 R17 1.82780 0.00025 0.00000 0.00101 0.00101 1.82881 R18 2.77920 -0.00048 0.00000 0.00657 0.00667 2.78588 R19 2.61757 0.00365 0.00000 0.00260 0.00291 2.62048 R20 2.04558 -0.00085 0.00000 -0.00070 -0.00070 2.04488 R21 2.66728 0.00004 0.00000 -0.01077 -0.01103 2.65626 R22 2.27356 -0.00103 0.00000 -0.00052 -0.00052 2.27305 R23 2.62168 0.00102 0.00000 0.01263 0.01238 2.63406 R24 2.27588 0.00185 0.00000 -0.00148 -0.00148 2.27440 R25 2.81697 -0.00197 0.00000 -0.00400 -0.00392 2.81304 R26 2.03936 0.00146 0.00000 0.00137 0.00137 2.04073 A1 1.94922 -0.00010 0.00000 -0.00100 -0.00101 1.94821 A2 1.94533 0.00046 0.00000 0.00488 0.00488 1.95021 A3 1.92365 -0.00013 0.00000 -0.00404 -0.00404 1.91962 A4 1.87952 -0.00004 0.00000 0.00121 0.00121 1.88074 A5 1.89153 0.00015 0.00000 0.00116 0.00116 1.89269 A6 1.87186 -0.00035 0.00000 -0.00224 -0.00223 1.86963 A7 2.14671 -0.00052 0.00000 -0.00368 -0.00466 2.14205 A8 2.02355 -0.00057 0.00000 -0.01023 -0.01125 2.01230 A9 2.06424 0.00106 0.00000 -0.01017 -0.01121 2.05304 A10 2.16190 0.00335 0.00000 -0.00503 -0.00507 2.15683 A11 2.06132 -0.00218 0.00000 0.00242 0.00238 2.06370 A12 2.04692 -0.00107 0.00000 0.00021 0.00017 2.04709 A13 2.13472 0.01476 0.00000 0.02326 0.02326 2.15798 A14 2.05733 -0.00748 0.00000 -0.01612 -0.01612 2.04121 A15 2.06560 -0.00627 0.00000 -0.00778 -0.00777 2.05783 A16 2.11593 -0.00526 0.00000 0.00584 0.00571 2.12164 A17 2.05822 0.00150 0.00000 0.01689 0.01701 2.07523 A18 1.73734 0.01681 0.00000 0.01499 0.01492 1.75225 A19 1.99487 0.00241 0.00000 -0.01783 -0.01789 1.97698 A20 1.85503 -0.01226 0.00000 0.00556 0.00539 1.86042 A21 1.55754 -0.00176 0.00000 -0.03310 -0.03316 1.52438 A22 1.93961 -0.00216 0.00000 -0.02938 -0.02940 1.91021 A23 1.88807 0.00088 0.00000 0.00800 0.00806 1.89614 A24 1.90703 0.00049 0.00000 0.00808 0.00794 1.91498 A25 1.88519 0.00134 0.00000 0.01612 0.01619 1.90139 A26 1.96076 -0.00031 0.00000 -0.00210 -0.00219 1.95857 A27 1.88075 -0.00013 0.00000 0.00069 0.00062 1.88137 A28 1.88860 -0.00133 0.00000 0.00010 0.00010 1.88870 A29 1.89435 -0.00172 0.00000 -0.00467 -0.00483 1.88952 A30 2.11776 -0.00100 0.00000 -0.01833 -0.02025 2.09751 A31 2.20697 0.00243 0.00000 -0.00941 -0.01155 2.19542 A32 1.86982 0.00063 0.00000 0.00358 0.00310 1.87291 A33 2.29878 -0.00078 0.00000 -0.00368 -0.00512 2.29366 A34 2.10904 0.00073 0.00000 0.00872 0.00730 2.11634 A35 1.90251 0.00041 0.00000 0.00399 0.00455 1.90707 A36 2.12537 0.00027 0.00000 -0.00734 -0.00887 2.11650 A37 1.88350 -0.00066 0.00000 -0.00417 -0.00481 1.87868 A38 2.26922 0.00084 0.00000 0.02016 0.01865 2.28787 A39 1.93406 0.00633 0.00000 -0.00981 -0.00970 1.92435 A40 1.72508 -0.00429 0.00000 -0.03491 -0.03514 1.68994 A41 1.52608 -0.00210 0.00000 0.02980 0.03013 1.55621 A42 1.85943 0.00124 0.00000 0.00594 0.00614 1.86557 A43 2.22627 -0.00189 0.00000 -0.01908 -0.01950 2.20677 A44 2.07726 0.00050 0.00000 0.01922 0.01934 2.09661 D1 0.44290 -0.00009 0.00000 0.14183 0.14176 0.58466 D2 -3.03518 0.00006 0.00000 0.05928 0.05935 -2.97583 D3 2.54611 0.00011 0.00000 0.14608 0.14601 2.69212 D4 -0.93196 0.00025 0.00000 0.06352 0.06360 -0.86836 D5 -1.66071 -0.00012 0.00000 0.14376 0.14369 -1.51702 D6 1.14441 0.00003 0.00000 0.06121 0.06128 1.20568 D7 -3.02907 -0.00192 0.00000 -0.04308 -0.04300 -3.07207 D8 -0.06538 -0.00138 0.00000 -0.05922 -0.05914 -0.12452 D9 0.45638 -0.00176 0.00000 0.04125 0.04118 0.49756 D10 -2.86312 -0.00122 0.00000 0.02512 0.02503 -2.83809 D11 0.05938 -0.00221 0.00000 -0.01327 -0.01326 0.04612 D12 2.95597 0.00150 0.00000 -0.01763 -0.01763 2.93834 D13 -2.90566 -0.00263 0.00000 0.00253 0.00253 -2.90313 D14 -0.00907 0.00107 0.00000 -0.00183 -0.00184 -0.01091 D15 3.08467 0.00317 0.00000 -0.03420 -0.03421 3.05046 D16 -0.58036 0.00107 0.00000 -0.02890 -0.02884 -0.60920 D17 1.06439 0.00850 0.00000 -0.05533 -0.05537 1.00902 D18 0.18919 -0.00041 0.00000 -0.02872 -0.02874 0.16045 D19 2.80734 -0.00250 0.00000 -0.02343 -0.02337 2.78398 D20 -1.83109 0.00492 0.00000 -0.04985 -0.04990 -1.88099 D21 -2.64241 -0.00373 0.00000 -0.03941 -0.03946 -2.68187 D22 1.57403 -0.00466 0.00000 -0.04690 -0.04690 1.52712 D23 -0.46897 -0.00527 0.00000 -0.05663 -0.05667 -0.52565 D24 1.00506 -0.00156 0.00000 -0.05391 -0.05386 0.95119 D25 -1.06169 -0.00249 0.00000 -0.06140 -0.06131 -1.12300 D26 -3.10469 -0.00310 0.00000 -0.07113 -0.07108 3.10741 D27 -0.68275 0.00563 0.00000 -0.01234 -0.01239 -0.69514 D28 -2.74949 0.00470 0.00000 -0.01984 -0.01984 -2.76933 D29 1.49069 0.00409 0.00000 -0.02957 -0.02961 1.46108 D30 -0.93885 -0.00292 0.00000 0.12064 0.12030 -0.81854 D31 1.00805 -0.00153 0.00000 0.10774 0.10827 1.11632 D32 3.08459 -0.00150 0.00000 0.13055 0.13053 -3.06807 D33 3.13392 0.00002 0.00000 0.10436 0.10394 -3.04532 D34 -1.20237 0.00140 0.00000 0.09147 0.09191 -1.11046 D35 0.87416 0.00144 0.00000 0.11427 0.11417 0.98833 D36 1.12434 -0.00045 0.00000 0.13286 0.13243 1.25678 D37 3.07124 0.00093 0.00000 0.11996 0.12040 -3.09155 D38 -1.13541 0.00097 0.00000 0.14276 0.14266 -0.99276 D39 2.34018 -0.00205 0.00000 0.41554 0.41567 2.75585 D40 -1.87453 -0.00140 0.00000 0.41819 0.41812 -1.45640 D41 0.19741 -0.00088 0.00000 0.42821 0.42815 0.62555 D42 -0.04481 -0.00269 0.00000 0.02156 0.02152 -0.02329 D43 2.98129 0.00340 0.00000 0.11170 0.11166 3.09295 D44 -2.83204 -0.00244 0.00000 0.10880 0.10838 -2.72366 D45 0.19405 0.00365 0.00000 0.19893 0.19852 0.39257 D46 1.80361 0.00052 0.00000 -0.04748 -0.04746 1.75615 D47 -0.05553 0.00217 0.00000 -0.00606 -0.00609 -0.06162 D48 -2.67469 0.00210 0.00000 -0.02577 -0.02560 -2.70029 D49 -1.71531 -0.00070 0.00000 -0.14260 -0.14260 -1.85791 D50 2.70873 0.00095 0.00000 -0.10118 -0.10123 2.60750 D51 0.08957 0.00088 0.00000 -0.12089 -0.12074 -0.03117 D52 0.13489 0.00205 0.00000 -0.02978 -0.02960 0.10529 D53 -2.90634 -0.00312 0.00000 -0.10717 -0.10772 -3.01406 D54 3.07028 -0.00492 0.00000 -0.05757 -0.05631 3.01398 D55 -0.16951 -0.00066 0.00000 0.02675 0.02650 -0.14302 D56 -1.86630 -0.00659 0.00000 0.00980 0.00975 -1.85654 D57 0.13937 -0.00102 0.00000 -0.01299 -0.01275 0.12662 D58 2.81154 -0.00184 0.00000 -0.00847 -0.00821 2.80333 D59 1.16624 -0.00191 0.00000 0.10116 0.10134 1.26758 D60 -3.11128 0.00365 0.00000 0.07837 0.07884 -3.03244 D61 -0.43910 0.00284 0.00000 0.08288 0.08337 -0.35573 Item Value Threshold Converged? Maximum Force 0.016812 0.000450 NO RMS Force 0.003567 0.000300 NO Maximum Displacement 0.430910 0.001800 NO RMS Displacement 0.099559 0.001200 NO Predicted change in Energy=-1.013400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025245 0.025644 -0.022844 2 6 0 -0.009258 0.019471 1.478825 3 6 0 1.160030 -0.040951 2.213570 4 6 0 1.193324 -0.129341 3.620328 5 6 0 0.058315 -0.218087 4.411402 6 6 0 0.149738 -0.427533 5.905189 7 8 0 -1.034863 -1.071906 6.367483 8 1 0 -0.834282 -1.506391 7.208650 9 1 0 0.236075 0.558275 6.395187 10 1 0 1.053962 -1.000899 6.143911 11 1 0 -0.838389 0.317430 4.106476 12 1 0 2.153818 -0.366362 4.077859 13 1 0 2.095500 -0.204569 1.680771 14 1 0 -0.881839 0.461396 1.954757 15 1 0 0.789482 -0.574935 -0.437033 16 1 0 -0.966366 -0.368920 -0.420059 17 1 0 0.077145 1.054892 -0.395494 18 6 0 -0.895827 -2.017362 2.172594 19 6 0 0.218393 -2.840919 1.669008 20 8 0 0.896178 -3.356420 2.787340 21 6 0 0.196169 -3.019944 3.944787 22 8 0 0.513918 -3.462622 5.017928 23 6 0 -0.887721 -2.075735 3.558041 24 1 0 -1.734401 -1.925560 4.211326 25 8 0 0.563123 -3.114397 0.549542 26 1 0 -1.763948 -1.838554 1.551832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501767 0.000000 3 C 2.531967 1.382294 0.000000 4 C 3.844689 2.460566 1.409926 0.000000 5 C 4.441725 2.942959 2.464877 1.386333 0.000000 6 C 5.947904 4.451717 3.846841 2.529541 1.511166 7 O 6.562028 5.112919 4.809929 3.660615 2.397977 8 H 7.436139 5.986636 5.574551 4.345515 3.206407 9 H 6.445394 4.951879 4.324198 3.014794 2.137695 10 H 6.344079 4.892302 4.047262 2.673482 2.146088 11 H 4.218723 2.771423 2.775826 2.136306 1.088043 12 H 4.660231 3.403343 2.137541 1.089982 2.127056 13 H 2.729993 2.126261 1.088921 2.140435 3.406854 14 H 2.198759 1.087752 2.118624 2.725692 2.716743 15 H 1.093631 2.159124 2.729128 4.101685 4.916225 16 H 1.095065 2.161635 3.400754 4.587634 4.941229 17 H 1.099410 2.143043 3.029971 4.333023 4.972633 18 C 3.122776 2.327232 2.852092 3.166245 3.026556 19 C 3.337499 2.875731 3.003839 3.480057 3.798104 20 O 4.492717 3.732113 3.375080 3.346072 3.631628 21 C 5.006668 3.919339 3.577785 3.074928 2.843789 22 O 6.153704 4.992388 4.470986 3.677722 3.332034 23 C 4.240565 3.079728 3.184530 2.850101 2.252568 24 H 4.965542 3.771714 3.990052 3.485291 2.483812 25 O 3.245560 3.318482 3.545611 4.328677 4.853597 26 H 2.996318 2.556662 3.495557 3.993187 3.758151 6 7 8 9 10 6 C 0.000000 7 O 1.425557 0.000000 8 H 1.957355 0.967766 0.000000 9 H 1.104251 2.067254 2.463783 0.000000 10 H 1.096976 2.101955 2.225905 1.778511 0.000000 11 H 2.183284 2.661016 3.598585 2.539818 3.077356 12 H 2.712786 3.988465 4.475517 3.146856 2.425055 13 H 4.656330 5.702343 6.390290 5.124950 4.651727 14 H 4.178547 4.674032 5.610511 4.580014 4.840933 15 H 6.376109 7.062340 7.871510 6.947636 6.600016 16 H 6.423230 6.824193 7.714174 6.982344 6.896871 17 H 6.473133 7.176189 8.075510 6.810670 6.924179 18 C 4.189633 4.302361 5.062286 5.073992 4.539409 19 C 4.875897 5.174526 5.794542 5.821649 4.910051 20 O 4.342410 4.665334 5.095593 5.364432 4.103650 21 C 3.250527 3.343613 3.742388 4.337016 3.106203 22 O 3.183021 3.152070 3.231678 4.259301 2.760356 23 C 3.049917 2.987020 3.695125 4.031169 3.407657 24 H 2.943337 2.422208 3.157509 3.849865 3.516369 25 O 6.006087 6.369754 6.991576 6.911371 6.000397 26 H 4.960331 4.930498 5.742317 5.762201 5.452474 11 12 13 14 15 11 H 0.000000 12 H 3.069477 0.000000 13 H 3.842426 2.403250 0.000000 14 H 2.156967 3.795781 3.063189 0.000000 15 H 4.908131 4.721140 2.515541 3.096442 0.000000 16 H 4.580063 5.474196 3.716924 2.517205 1.767974 17 H 4.652933 5.132584 3.157669 2.606831 1.779181 18 C 3.032236 3.956788 3.532159 2.488351 3.425056 19 C 4.127130 3.958770 3.236357 3.492484 3.145827 20 O 4.271535 3.491066 3.549230 4.293047 4.259650 21 C 3.497788 3.300242 4.081614 4.152355 5.052765 22 O 4.116827 3.627647 4.924726 5.170016 6.178290 23 C 2.455698 3.527482 3.990616 3.001264 4.585414 24 H 2.417609 4.191319 4.902414 3.393600 5.459067 25 O 5.137456 4.746686 3.477781 4.104734 2.733758 26 H 3.468592 4.888461 4.193074 2.496043 3.474523 16 17 18 19 20 16 H 0.000000 17 H 1.765434 0.000000 18 C 3.073140 4.120740 0.000000 19 C 3.446540 4.411287 1.474222 0.000000 20 O 4.762524 5.500992 2.319971 1.405632 0.000000 21 C 5.237490 5.954536 2.310475 2.282918 1.393883 22 O 6.429148 7.064264 3.488851 3.418935 2.265595 23 C 4.329513 5.134416 1.386700 2.318931 2.327322 24 H 4.945982 5.778199 2.206369 3.333867 3.315877 25 O 3.288937 4.302585 2.442604 1.202844 2.275355 26 H 2.585404 3.943821 1.082106 2.224442 3.302524 21 22 23 24 25 21 C 0.000000 22 O 1.203561 0.000000 23 C 1.488598 2.453430 0.000000 24 H 2.235133 2.840441 1.079908 0.000000 25 O 3.416324 4.482204 3.497833 4.483371 0.000000 26 H 3.311190 4.454222 2.202022 2.661081 2.836832 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.172281 -1.505316 -0.374979 2 6 0 -1.677475 -1.518477 -0.231151 3 6 0 -1.043648 -1.425925 0.993771 4 6 0 0.356470 -1.355050 1.143892 5 6 0 1.242281 -1.317534 0.078128 6 6 0 2.726140 -1.124761 0.289370 7 8 0 3.297636 -0.529445 -0.873043 8 1 0 4.125714 -0.099236 -0.616572 9 1 0 3.190964 -2.113248 0.451241 10 1 0 2.896613 -0.522568 1.190291 11 1 0 1.005830 -1.880759 -0.822263 12 1 0 0.734695 -1.089839 2.131146 13 1 0 -1.651125 -1.221836 1.874151 14 1 0 -1.136509 -1.997661 -1.044135 15 1 0 -3.644249 -0.870485 0.380178 16 1 0 -3.481793 -1.139509 -1.359640 17 1 0 -3.568952 -2.525204 -0.269222 18 6 0 -0.878009 0.475898 -1.125205 19 6 0 -1.460813 1.345463 -0.087166 20 8 0 -0.395754 1.870060 0.665328 21 6 0 0.811261 1.493402 0.078683 22 8 0 1.860645 1.932923 0.471333 23 6 0 0.502525 0.516157 -1.000946 24 1 0 1.222728 0.327087 -1.783098 25 8 0 -2.600886 1.645934 0.151128 26 1 0 -1.425743 0.274331 -2.036419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0512192 0.5951235 0.4495032 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.0291175543 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.05D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999877 -0.003466 -0.001422 0.015219 Ang= -1.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.098253284 A.U. after 13 cycles NFock= 13 Conv=0.96D-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 0.000368455 -0.001143338 -0.001028008 2 6 -0.001075464 0.004532287 -0.001319902 3 6 0.003970853 0.003266588 0.005567327 4 6 0.002861019 -0.001678438 -0.003422351 5 6 -0.000094446 0.005857279 0.005170130 6 6 -0.000941787 0.000475561 -0.000287397 7 8 -0.000729756 0.001964349 -0.001540612 8 1 0.000678248 -0.000878126 -0.000617929 9 1 0.002052078 0.000664322 -0.000952908 10 1 -0.000861906 -0.001746422 0.000084872 11 1 -0.001639618 -0.004140294 -0.002361593 12 1 -0.000296541 -0.000457259 -0.000348456 13 1 -0.000141391 -0.000495876 -0.000088672 14 1 -0.001304631 -0.003080626 0.000600232 15 1 -0.000094064 0.000085269 0.000150467 16 1 -0.000004051 0.000168723 0.000224988 17 1 -0.000047454 -0.000016191 0.000043025 18 6 -0.004043158 0.000351603 -0.002045672 19 6 -0.000289655 -0.005762454 0.001406151 20 8 0.001026984 0.002311387 -0.002992247 21 6 0.000018467 0.003746891 0.002312307 22 8 -0.000600293 -0.000086269 -0.000698263 23 6 -0.000615364 -0.007244477 0.001294862 24 1 0.000833574 0.000138109 0.001507268 25 8 -0.000169967 0.000552916 0.000263151 26 1 0.001139868 0.002614485 -0.000920771 ------------------------------------------------------------------- Cartesian Forces: Max 0.007244477 RMS 0.002213794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007306219 RMS 0.001629287 Search for a saddle point. Step number 17 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01625 -0.00140 0.00697 0.00845 0.01290 Eigenvalues --- 0.01448 0.01591 0.02086 0.02134 0.02189 Eigenvalues --- 0.02453 0.02733 0.03271 0.03697 0.04284 Eigenvalues --- 0.04458 0.05147 0.05350 0.05979 0.06344 Eigenvalues --- 0.07065 0.07106 0.07276 0.07608 0.07988 Eigenvalues --- 0.10539 0.12230 0.13788 0.14012 0.15236 Eigenvalues --- 0.15412 0.15748 0.15924 0.15996 0.16028 Eigenvalues --- 0.16120 0.16417 0.16604 0.19003 0.22223 Eigenvalues --- 0.23148 0.23974 0.24610 0.25016 0.25096 Eigenvalues --- 0.30788 0.31628 0.32248 0.32728 0.33359 Eigenvalues --- 0.33447 0.33740 0.34340 0.34435 0.34456 Eigenvalues --- 0.34925 0.34958 0.35010 0.35188 0.35373 Eigenvalues --- 0.35626 0.35805 0.41045 0.42011 0.44468 Eigenvalues --- 0.46246 0.47067 0.48208 0.52466 0.53544 Eigenvalues --- 1.03048 1.03335 Eigenvectors required to have negative eigenvalues: D26 R13 D25 D24 D45 1 0.30585 -0.29820 0.29794 0.26488 0.23132 D9 D50 D29 D16 D23 1 0.19552 -0.18941 0.18407 -0.18362 0.18061 RFO step: Lambda0=3.571878935D-03 Lambda=-2.84798278D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08011266 RMS(Int)= 0.03125698 Iteration 2 RMS(Cart)= 0.02866377 RMS(Int)= 0.00297452 Iteration 3 RMS(Cart)= 0.00278187 RMS(Int)= 0.00019198 Iteration 4 RMS(Cart)= 0.00002015 RMS(Int)= 0.00019116 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83793 0.00060 0.00000 0.00103 0.00103 2.83895 R2 2.06666 -0.00017 0.00000 -0.00006 -0.00006 2.06660 R3 2.06937 -0.00014 0.00000 -0.00047 -0.00047 2.06890 R4 2.07758 -0.00003 0.00000 -0.00026 -0.00026 2.07732 R5 2.61216 0.00255 0.00000 0.01334 0.01334 2.62550 R6 2.05555 0.00006 0.00000 -0.00117 -0.00117 2.05439 R7 2.66437 -0.00397 0.00000 -0.01188 -0.01188 2.65249 R8 2.05776 -0.00000 0.00000 -0.00020 -0.00020 2.05756 R9 2.61979 0.00333 0.00000 0.01594 0.01594 2.63573 R10 2.05977 -0.00031 0.00000 -0.00031 -0.00031 2.05946 R11 2.85569 -0.00333 0.00000 0.01071 0.01071 2.86640 R12 2.05610 -0.00002 0.00000 0.00106 0.00106 2.05716 R13 4.25674 0.00387 0.00000 -0.16233 -0.16233 4.09440 R14 2.69391 -0.00115 0.00000 0.00148 0.00148 2.69539 R15 2.08673 0.00033 0.00000 -0.00160 -0.00160 2.08514 R16 2.07298 0.00022 0.00000 -0.00252 -0.00252 2.07047 R17 1.82881 -0.00000 0.00000 -0.00095 -0.00095 1.82786 R18 2.78588 0.00141 0.00000 -0.00207 -0.00213 2.78374 R19 2.62048 0.00269 0.00000 0.01706 0.01713 2.63761 R20 2.04488 0.00005 0.00000 0.00030 0.00030 2.04519 R21 2.65626 -0.00177 0.00000 0.00519 0.00507 2.66133 R22 2.27305 -0.00042 0.00000 0.00006 0.00006 2.27310 R23 2.63406 0.00162 0.00000 -0.00446 -0.00446 2.62960 R24 2.27440 -0.00075 0.00000 0.00110 0.00110 2.27550 R25 2.81304 -0.00218 0.00000 0.00560 0.00571 2.81875 R26 2.04073 0.00028 0.00000 -0.00065 -0.00065 2.04008 A1 1.94821 -0.00004 0.00000 0.00036 0.00035 1.94856 A2 1.95021 -0.00026 0.00000 0.00209 0.00209 1.95230 A3 1.91962 -0.00001 0.00000 -0.00264 -0.00264 1.91698 A4 1.88074 0.00020 0.00000 -0.00134 -0.00134 1.87939 A5 1.89269 0.00008 0.00000 0.00009 0.00009 1.89278 A6 1.86963 0.00004 0.00000 0.00148 0.00148 1.87111 A7 2.14205 -0.00061 0.00000 -0.00200 -0.00203 2.14002 A8 2.01230 0.00045 0.00000 -0.00170 -0.00173 2.01057 A9 2.05304 0.00073 0.00000 -0.00119 -0.00121 2.05182 A10 2.15683 0.00005 0.00000 -0.00989 -0.01005 2.14678 A11 2.06370 -0.00039 0.00000 0.00140 0.00124 2.06494 A12 2.04709 0.00025 0.00000 0.00304 0.00287 2.04996 A13 2.15798 0.00312 0.00000 -0.00967 -0.00968 2.14830 A14 2.04121 -0.00145 0.00000 0.00593 0.00592 2.04713 A15 2.05783 -0.00121 0.00000 0.00205 0.00204 2.05987 A16 2.12164 -0.00208 0.00000 -0.01622 -0.01674 2.10490 A17 2.07523 0.00050 0.00000 -0.01687 -0.01765 2.05758 A18 1.75225 0.00731 0.00000 0.00727 0.00759 1.75984 A19 1.97698 0.00143 0.00000 0.00098 -0.00023 1.97674 A20 1.86042 -0.00555 0.00000 0.01865 0.01873 1.87915 A21 1.52438 -0.00160 0.00000 0.04187 0.04187 1.56625 A22 1.91021 -0.00330 0.00000 0.03062 0.03057 1.94078 A23 1.89614 0.00002 0.00000 -0.00838 -0.00827 1.88787 A24 1.91498 0.00084 0.00000 -0.00619 -0.00642 1.90856 A25 1.90139 0.00192 0.00000 -0.02246 -0.02235 1.87904 A26 1.95857 0.00067 0.00000 0.00620 0.00603 1.96461 A27 1.88137 -0.00009 0.00000 -0.00106 -0.00111 1.88026 A28 1.88870 -0.00071 0.00000 0.00082 0.00082 1.88952 A29 1.88952 -0.00158 0.00000 -0.00135 -0.00162 1.88790 A30 2.09751 0.00030 0.00000 -0.00781 -0.00825 2.08926 A31 2.19542 0.00135 0.00000 -0.01093 -0.01126 2.18416 A32 1.87291 0.00056 0.00000 0.00011 -0.00013 1.87278 A33 2.29366 -0.00064 0.00000 0.00351 0.00344 2.29710 A34 2.11634 0.00013 0.00000 -0.00298 -0.00305 2.11329 A35 1.90707 0.00031 0.00000 0.00260 0.00253 1.90959 A36 2.11650 0.00022 0.00000 -0.00037 -0.00070 2.11581 A37 1.87868 -0.00018 0.00000 0.00124 0.00115 1.87983 A38 2.28787 -0.00003 0.00000 -0.00025 -0.00058 2.28729 A39 1.92435 0.00246 0.00000 0.00951 0.00948 1.93384 A40 1.68994 -0.00200 0.00000 0.02514 0.02511 1.71506 A41 1.55621 -0.00148 0.00000 0.01369 0.01393 1.57014 A42 1.86557 0.00083 0.00000 -0.00220 -0.00252 1.86305 A43 2.20677 -0.00031 0.00000 -0.00844 -0.00889 2.19788 A44 2.09661 -0.00005 0.00000 -0.01390 -0.01445 2.08215 D1 0.58466 -0.00081 0.00000 -0.04610 -0.04610 0.53856 D2 -2.97583 0.00088 0.00000 -0.05920 -0.05920 -3.03503 D3 2.69212 -0.00076 0.00000 -0.04611 -0.04611 2.64601 D4 -0.86836 0.00093 0.00000 -0.05922 -0.05922 -0.92758 D5 -1.51702 -0.00088 0.00000 -0.04467 -0.04467 -1.56169 D6 1.20568 0.00082 0.00000 -0.05778 -0.05778 1.14791 D7 -3.07207 0.00016 0.00000 0.03650 0.03648 -3.03558 D8 -0.12452 -0.00037 0.00000 0.00331 0.00332 -0.12120 D9 0.49756 -0.00150 0.00000 0.05001 0.05000 0.54755 D10 -2.83809 -0.00202 0.00000 0.01682 0.01684 -2.82125 D11 0.04612 -0.00231 0.00000 -0.03163 -0.03162 0.01450 D12 2.93834 -0.00036 0.00000 -0.03910 -0.03910 2.89924 D13 -2.90313 -0.00172 0.00000 0.00142 0.00143 -2.90171 D14 -0.01091 0.00023 0.00000 -0.00605 -0.00606 -0.01697 D15 3.05046 0.00128 0.00000 0.01462 0.01439 3.06486 D16 -0.60920 0.00140 0.00000 -0.05577 -0.05544 -0.66464 D17 1.00902 0.00375 0.00000 -0.00660 -0.00669 1.00233 D18 0.16045 -0.00066 0.00000 0.02166 0.02143 0.18188 D19 2.78398 -0.00054 0.00000 -0.04872 -0.04840 2.73557 D20 -1.88099 0.00181 0.00000 0.00045 0.00035 -1.88064 D21 -2.68187 -0.00197 0.00000 0.09517 0.09516 -2.58671 D22 1.52712 -0.00239 0.00000 0.10950 0.10956 1.63668 D23 -0.52565 -0.00277 0.00000 0.11917 0.11919 -0.40645 D24 0.95119 -0.00190 0.00000 0.16648 0.16649 1.11768 D25 -1.12300 -0.00232 0.00000 0.18081 0.18089 -0.94211 D26 3.10741 -0.00270 0.00000 0.19047 0.19053 -2.98525 D27 -0.69514 0.00196 0.00000 0.11004 0.10993 -0.58521 D28 -2.76933 0.00154 0.00000 0.12437 0.12433 -2.64500 D29 1.46108 0.00116 0.00000 0.13404 0.13397 1.59505 D30 -0.81854 -0.00171 0.00000 -0.02644 -0.02659 -0.84513 D31 1.11632 -0.00102 0.00000 -0.01522 -0.01528 1.10104 D32 -3.06807 -0.00137 0.00000 -0.02612 -0.02613 -3.09420 D33 -3.04532 -0.00057 0.00000 -0.02030 -0.02024 -3.06556 D34 -1.11046 0.00012 0.00000 -0.00908 -0.00893 -1.11940 D35 0.98833 -0.00022 0.00000 -0.01998 -0.01978 0.96855 D36 1.25678 -0.00114 0.00000 -0.03555 -0.03569 1.22109 D37 -3.09155 -0.00045 0.00000 -0.02433 -0.02438 -3.11593 D38 -0.99276 -0.00080 0.00000 -0.03524 -0.03523 -1.02798 D39 2.75585 -0.00071 0.00000 -0.39810 -0.39789 2.35796 D40 -1.45640 -0.00148 0.00000 -0.40362 -0.40371 -1.86011 D41 0.62555 0.00009 0.00000 -0.41592 -0.41603 0.20952 D42 -0.02329 -0.00184 0.00000 -0.04277 -0.04273 -0.06602 D43 3.09295 0.00035 0.00000 -0.01224 -0.01216 3.08078 D44 -2.72366 -0.00232 0.00000 0.00096 0.00096 -2.72270 D45 0.39257 -0.00013 0.00000 0.03148 0.03153 0.42410 D46 1.75615 0.00043 0.00000 0.07146 0.07143 1.82758 D47 -0.06162 0.00133 0.00000 0.03992 0.03993 -0.02169 D48 -2.70029 0.00034 0.00000 0.09353 0.09347 -2.60682 D49 -1.85791 0.00053 0.00000 0.02584 0.02592 -1.83199 D50 2.60750 0.00144 0.00000 -0.00570 -0.00558 2.60193 D51 -0.03117 0.00045 0.00000 0.04792 0.04796 0.01679 D52 0.10529 0.00149 0.00000 0.02817 0.02822 0.13351 D53 -3.01406 -0.00041 0.00000 0.00128 0.00143 -3.01263 D54 3.01398 -0.00141 0.00000 -0.04151 -0.04140 2.97258 D55 -0.14302 -0.00071 0.00000 -0.00415 -0.00405 -0.14706 D56 -1.85654 -0.00259 0.00000 -0.04257 -0.04265 -1.89920 D57 0.12662 -0.00048 0.00000 -0.02325 -0.02328 0.10333 D58 2.80333 0.00032 0.00000 -0.07121 -0.07098 2.73235 D59 1.26758 -0.00178 0.00000 -0.00020 -0.00029 1.26729 D60 -3.03244 0.00032 0.00000 0.01912 0.01908 -3.01336 D61 -0.35573 0.00112 0.00000 -0.02884 -0.02862 -0.38435 Item Value Threshold Converged? Maximum Force 0.007306 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.596147 0.001800 NO RMS Displacement 0.097565 0.001200 NO Predicted change in Energy=-1.230260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001023 -0.051245 -0.008508 2 6 0 0.006078 -0.010518 1.493233 3 6 0 1.179153 -0.031633 2.237378 4 6 0 1.194405 -0.118627 3.638235 5 6 0 0.034929 -0.208586 4.408236 6 6 0 0.118633 -0.399804 5.910636 7 8 0 -0.986108 -1.160265 6.396120 8 1 0 -0.649497 -1.821858 7.016267 9 1 0 0.075644 0.594586 6.386920 10 1 0 1.084007 -0.850650 6.166030 11 1 0 -0.829818 0.374657 4.096639 12 1 0 2.144754 -0.360720 4.113558 13 1 0 2.119826 -0.195140 1.714004 14 1 0 -0.869964 0.445087 1.948027 15 1 0 0.850733 -0.613899 -0.400798 16 1 0 -0.913286 -0.513388 -0.399430 17 1 0 0.043095 0.971295 -0.409583 18 6 0 -0.894243 -1.922572 2.174551 19 6 0 0.154693 -2.818834 1.658361 20 8 0 0.844762 -3.339856 2.769976 21 6 0 0.188205 -2.966217 3.938594 22 8 0 0.493774 -3.436754 5.004046 23 6 0 -0.874422 -1.986977 3.568686 24 1 0 -1.725128 -1.859025 4.220906 25 8 0 0.464454 -3.123237 0.536625 26 1 0 -1.770625 -1.720117 1.572665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502310 0.000000 3 C 2.537164 1.389353 0.000000 4 C 3.838271 2.454555 1.403639 0.000000 5 C 4.419691 2.921866 2.460322 1.394768 0.000000 6 C 5.930605 4.435951 3.840974 2.529852 1.516832 7 O 6.574160 5.132704 4.822583 3.666821 2.428970 8 H 7.273449 5.849328 5.420946 4.208571 3.142120 9 H 6.428412 4.931447 4.339192 3.052141 2.135869 10 H 6.319910 4.868551 4.014244 2.633969 2.145380 11 H 4.209576 2.761305 2.767290 2.133294 1.088601 12 H 4.657419 3.400394 2.135587 1.089818 2.135730 13 H 2.736010 2.133250 1.088816 2.136568 3.406737 14 H 2.197597 1.087135 2.123645 2.726938 2.701619 15 H 1.093599 2.159829 2.721555 4.083772 4.894550 16 H 1.094816 2.163396 3.400463 4.571754 4.909752 17 H 1.099270 2.141503 3.050064 4.347214 4.960197 18 C 3.010889 2.220523 2.806879 3.123946 2.964870 19 C 3.234540 2.817090 3.025437 3.505998 3.793356 20 O 4.387515 3.663053 3.367464 3.354466 3.625545 21 C 4.910446 3.840458 3.533822 3.035033 2.801533 22 O 6.068953 4.929782 4.440613 3.655994 3.314603 23 C 4.160072 2.998196 3.132559 2.788479 2.166665 24 H 4.912082 3.722130 3.963407 3.448501 2.420092 25 O 3.154516 3.288499 3.600190 4.379554 4.865085 26 H 2.901161 2.466924 3.463238 3.952563 3.685813 6 7 8 9 10 6 C 0.000000 7 O 1.426341 0.000000 8 H 1.958235 0.967261 0.000000 9 H 1.103406 2.051074 2.600213 0.000000 10 H 1.095644 2.105749 2.161292 1.776034 0.000000 11 H 2.188592 2.769120 3.658063 2.472573 3.073513 12 H 2.708539 3.956218 4.285847 3.219006 2.361749 13 H 4.653856 5.700921 6.199141 5.161249 4.617700 14 H 4.170544 4.730346 5.556501 4.540957 4.825814 15 H 6.357358 7.061911 7.663074 6.937890 6.575234 16 H 6.394896 6.826657 7.534868 6.946952 6.870822 17 H 6.467672 7.205581 7.963958 6.807013 6.902294 18 C 4.159697 4.290827 4.848944 5.002081 4.581964 19 C 4.892326 5.147683 5.508887 5.832405 5.005642 20 O 4.362902 4.609948 4.750591 5.399413 4.217412 21 C 3.237324 3.268012 3.388712 4.322764 3.199930 22 O 3.191504 3.051281 2.822054 4.282391 2.895948 23 C 2.998334 2.947933 3.458854 3.938215 3.445705 24 H 2.895509 2.401244 2.995398 3.735586 3.562523 25 O 6.034623 6.347524 6.702256 6.942574 6.102352 26 H 4.912283 4.918803 5.558785 5.651868 5.477582 11 12 13 14 15 11 H 0.000000 12 H 3.064171 0.000000 13 H 3.834321 2.405389 0.000000 14 H 2.150141 3.798337 3.066512 0.000000 15 H 4.901881 4.702977 2.501668 3.098262 0.000000 16 H 4.583692 5.453620 3.710479 2.535963 1.766881 17 H 4.628605 5.162367 3.191082 2.582420 1.779100 18 C 2.995970 3.928694 3.504388 2.378594 3.374905 19 C 4.136768 4.003830 3.278508 3.433221 3.096183 20 O 4.285074 3.517164 3.553886 4.235762 4.181469 21 C 3.496111 3.263022 4.044605 4.088896 4.980228 22 O 4.135473 3.602873 4.896578 5.125204 6.108049 23 C 2.420339 3.472323 3.951714 2.922583 4.540738 24 H 2.409639 4.151196 4.882288 3.347568 5.435581 25 O 5.155977 4.821758 3.563738 4.062716 2.706428 26 H 3.412279 4.861511 4.181046 2.374910 3.462628 16 17 18 19 20 16 H 0.000000 17 H 1.766084 0.000000 18 C 2.934542 3.991342 0.000000 19 C 3.269582 4.319019 1.473094 0.000000 20 O 4.596171 5.416483 2.321070 1.408313 0.000000 21 C 5.103734 5.867853 2.317917 2.285237 1.391524 22 O 6.302653 6.995811 3.496481 3.419124 2.263548 23 C 4.233074 5.041808 1.395763 2.323878 2.328908 24 H 4.880300 5.707779 2.209519 3.319879 3.301876 25 O 3.096074 4.223511 2.443451 1.202873 2.275833 26 H 2.465843 3.802970 1.082266 2.218417 3.301115 21 22 23 24 25 21 C 0.000000 22 O 1.204145 0.000000 23 C 1.491617 2.456435 0.000000 24 H 2.228546 2.833030 1.079565 0.000000 25 O 3.416776 4.478504 3.503865 4.468380 0.000000 26 H 3.314725 4.455190 2.204200 2.652272 2.835084 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.152769 -1.438002 -0.354569 2 6 0 -1.656557 -1.489478 -0.229541 3 6 0 -1.006234 -1.460332 0.997869 4 6 0 0.389803 -1.383279 1.121746 5 6 0 1.248779 -1.312130 0.025171 6 6 0 2.741537 -1.130812 0.224105 7 8 0 3.318019 -0.386543 -0.847427 8 1 0 3.915288 0.274361 -0.470504 9 1 0 3.211668 -2.129038 0.229282 10 1 0 2.924330 -0.670821 1.201566 11 1 0 1.001021 -1.902950 -0.854942 12 1 0 0.791331 -1.133781 2.103698 13 1 0 -1.600193 -1.282318 1.892879 14 1 0 -1.138378 -1.958331 -1.062326 15 1 0 -3.605873 -0.862838 0.457738 16 1 0 -3.467440 -0.983502 -1.299574 17 1 0 -3.564321 -2.457051 -0.330904 18 6 0 -0.891513 0.407200 -1.094434 19 6 0 -1.480847 1.319088 -0.098868 20 8 0 -0.422394 1.839926 0.670386 21 6 0 0.790907 1.450389 0.111369 22 8 0 1.832985 1.916687 0.494259 23 6 0 0.497283 0.461768 -0.966283 24 1 0 1.212945 0.319404 -1.761910 25 8 0 -2.620865 1.635094 0.118855 26 1 0 -1.424674 0.199094 -2.012983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0832999 0.5980403 0.4540618 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.8494148521 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999966 -0.006626 -0.001056 -0.004772 Ang= -0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.098107353 A.U. after 14 cycles NFock= 14 Conv=0.47D-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 0.001245093 0.001510918 -0.001649963 2 6 -0.007571262 -0.003048079 -0.000963938 3 6 0.007992320 0.001941091 0.011362664 4 6 0.005614019 0.000975306 -0.009877219 5 6 -0.004231934 -0.000282035 0.003101530 6 6 -0.002062327 0.001524566 -0.000562689 7 8 -0.000543911 0.002980418 0.001262544 8 1 0.000593141 -0.002130759 -0.002914351 9 1 0.002690213 0.000306807 -0.001221787 10 1 -0.000986058 -0.002315340 0.000823672 11 1 -0.001859681 -0.003563525 -0.002132967 12 1 -0.000039271 0.000467831 -0.000283050 13 1 -0.000115486 0.000127409 -0.000294704 14 1 -0.000198186 0.000415673 0.000090452 15 1 -0.000407695 0.000057102 0.000157480 16 1 0.000140527 0.000343859 0.000315486 17 1 0.000198802 -0.000063432 -0.000161675 18 6 -0.002455727 0.004619058 -0.007931193 19 6 0.002465618 -0.004170139 0.001019267 20 8 0.001182181 0.002547293 -0.002642667 21 6 -0.005497954 -0.002010335 0.000178343 22 8 0.001257235 0.002099943 0.000421095 23 6 0.003954148 -0.000837011 0.009493481 24 1 -0.000179624 -0.000893448 0.001266698 25 8 -0.001170018 -0.000095278 0.001236378 26 1 -0.000014163 -0.000507894 -0.000092887 ------------------------------------------------------------------- Cartesian Forces: Max 0.011362664 RMS 0.003161084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008776725 RMS 0.001972702 Search for a saddle point. Step number 18 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01455 -0.00527 0.00545 0.00889 0.01333 Eigenvalues --- 0.01427 0.01622 0.02057 0.02135 0.02181 Eigenvalues --- 0.02368 0.02675 0.03218 0.03822 0.04221 Eigenvalues --- 0.04345 0.05233 0.05352 0.06033 0.06402 Eigenvalues --- 0.07095 0.07106 0.07277 0.07596 0.07966 Eigenvalues --- 0.10558 0.12233 0.13748 0.14024 0.15232 Eigenvalues --- 0.15404 0.15744 0.15921 0.15996 0.16028 Eigenvalues --- 0.16134 0.16429 0.16608 0.19079 0.22235 Eigenvalues --- 0.23166 0.24020 0.24634 0.25033 0.25089 Eigenvalues --- 0.30877 0.31662 0.32276 0.32774 0.33401 Eigenvalues --- 0.33704 0.33753 0.34342 0.34435 0.34473 Eigenvalues --- 0.34928 0.34959 0.35021 0.35234 0.35386 Eigenvalues --- 0.35639 0.35807 0.41120 0.42020 0.44480 Eigenvalues --- 0.46257 0.47074 0.48752 0.52478 0.53544 Eigenvalues --- 1.03049 1.03340 Eigenvectors required to have negative eigenvalues: R13 D26 D25 D45 D24 1 -0.30906 0.27593 0.27207 0.25569 0.24958 D9 D50 D44 D16 D49 1 0.20440 -0.20112 0.18568 -0.18035 -0.17615 RFO step: Lambda0=6.430234092D-04 Lambda=-9.58519941D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08562958 RMS(Int)= 0.04573961 Iteration 2 RMS(Cart)= 0.03110575 RMS(Int)= 0.01555610 Iteration 3 RMS(Cart)= 0.01533091 RMS(Int)= 0.00104871 Iteration 4 RMS(Cart)= 0.00077414 RMS(Int)= 0.00067421 Iteration 5 RMS(Cart)= 0.00000126 RMS(Int)= 0.00067421 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83895 0.00128 0.00000 0.00797 0.00797 2.84692 R2 2.06660 -0.00040 0.00000 -0.00213 -0.00213 2.06447 R3 2.06890 -0.00038 0.00000 -0.00141 -0.00141 2.06749 R4 2.07732 0.00001 0.00000 -0.00048 -0.00048 2.07684 R5 2.62550 0.00674 0.00000 0.03416 0.03416 2.65966 R6 2.05439 0.00037 0.00000 0.00186 0.00186 2.05625 R7 2.65249 -0.00878 0.00000 -0.04378 -0.04378 2.60871 R8 2.05756 0.00002 0.00000 -0.00017 -0.00017 2.05739 R9 2.63573 0.00659 0.00000 0.03837 0.03837 2.67410 R10 2.05946 -0.00026 0.00000 -0.00210 -0.00210 2.05736 R11 2.86640 -0.00265 0.00000 -0.00481 -0.00481 2.86159 R12 2.05716 0.00018 0.00000 0.00190 0.00190 2.05906 R13 4.09440 -0.00157 0.00000 -0.21345 -0.21345 3.88095 R14 2.69539 -0.00105 0.00000 -0.00385 -0.00385 2.69155 R15 2.08514 -0.00036 0.00000 -0.00523 -0.00523 2.07991 R16 2.07047 0.00028 0.00000 -0.00098 -0.00098 2.06948 R17 1.82786 -0.00020 0.00000 -0.00159 -0.00159 1.82627 R18 2.78374 0.00209 0.00000 0.00770 0.00802 2.79176 R19 2.63761 0.00715 0.00000 0.04355 0.04386 2.68147 R20 2.04519 -0.00003 0.00000 -0.00020 -0.00020 2.04499 R21 2.66133 -0.00169 0.00000 -0.00187 -0.00202 2.65931 R22 2.27310 -0.00143 0.00000 -0.00295 -0.00295 2.27015 R23 2.62960 0.00149 0.00000 -0.00108 -0.00144 2.62816 R24 2.27550 -0.00013 0.00000 0.00186 0.00186 2.27736 R25 2.81875 -0.00291 0.00000 -0.01081 -0.01095 2.80780 R26 2.04008 0.00080 0.00000 0.00509 0.00509 2.04517 A1 1.94856 0.00000 0.00000 0.00038 0.00038 1.94894 A2 1.95230 -0.00034 0.00000 -0.00205 -0.00205 1.95024 A3 1.91698 0.00030 0.00000 0.00260 0.00260 1.91958 A4 1.87939 0.00013 0.00000 -0.00058 -0.00058 1.87882 A5 1.89278 -0.00009 0.00000 -0.00095 -0.00095 1.89183 A6 1.87111 0.00000 0.00000 0.00056 0.00056 1.87167 A7 2.14002 -0.00206 0.00000 -0.02895 -0.03185 2.10817 A8 2.01057 0.00059 0.00000 -0.01269 -0.01583 1.99474 A9 2.05182 0.00091 0.00000 -0.01088 -0.01416 2.03766 A10 2.14678 -0.00104 0.00000 -0.02558 -0.02566 2.12112 A11 2.06494 0.00015 0.00000 0.00402 0.00395 2.06890 A12 2.04996 0.00101 0.00000 0.01741 0.01732 2.06728 A13 2.14830 0.00089 0.00000 -0.01735 -0.01741 2.13089 A14 2.04713 -0.00039 0.00000 0.00823 0.00817 2.05530 A15 2.05987 -0.00013 0.00000 0.01382 0.01377 2.07364 A16 2.10490 -0.00117 0.00000 -0.01009 -0.00992 2.09498 A17 2.05758 -0.00036 0.00000 -0.02517 -0.02549 2.03209 A18 1.75984 0.00706 0.00000 0.04510 0.04523 1.80507 A19 1.97674 0.00161 0.00000 0.02180 0.02171 1.99846 A20 1.87915 -0.00670 0.00000 -0.02895 -0.02887 1.85027 A21 1.56625 -0.00067 0.00000 0.00584 0.00637 1.57262 A22 1.94078 -0.00368 0.00000 0.00247 0.00227 1.94305 A23 1.88787 0.00088 0.00000 0.01684 0.01668 1.90454 A24 1.90856 0.00091 0.00000 -0.00780 -0.00788 1.90068 A25 1.87904 0.00217 0.00000 0.01807 0.01787 1.89691 A26 1.96461 0.00028 0.00000 -0.02063 -0.02069 1.94392 A27 1.88026 -0.00041 0.00000 -0.00727 -0.00715 1.87310 A28 1.88952 -0.00048 0.00000 -0.00714 -0.00714 1.88238 A29 1.88790 -0.00256 0.00000 -0.02041 -0.02092 1.86698 A30 2.08926 0.00109 0.00000 -0.01393 -0.01689 2.07237 A31 2.18416 0.00094 0.00000 -0.01793 -0.02038 2.16378 A32 1.87278 0.00077 0.00000 0.00729 0.00682 1.87960 A33 2.29710 -0.00078 0.00000 -0.00556 -0.00734 2.28976 A34 2.11329 0.00001 0.00000 -0.00130 -0.00315 2.11015 A35 1.90959 0.00083 0.00000 0.00293 0.00331 1.91290 A36 2.11581 0.00026 0.00000 0.00454 0.00356 2.11936 A37 1.87983 0.00038 0.00000 0.00090 0.00031 1.88014 A38 2.28729 -0.00062 0.00000 -0.00382 -0.00477 2.28252 A39 1.93384 0.00191 0.00000 0.00857 0.00844 1.94228 A40 1.71506 -0.00132 0.00000 0.01020 0.00994 1.72500 A41 1.57014 -0.00065 0.00000 0.02207 0.02236 1.59250 A42 1.86305 0.00037 0.00000 0.00548 0.00571 1.86876 A43 2.19788 0.00002 0.00000 -0.00271 -0.00346 2.19442 A44 2.08215 -0.00045 0.00000 -0.02796 -0.02841 2.05374 D1 0.53856 0.00082 0.00000 0.09873 0.09838 0.63694 D2 -3.03503 -0.00031 0.00000 -0.03655 -0.03620 -3.07123 D3 2.64601 0.00074 0.00000 0.09682 0.09647 2.74248 D4 -0.92758 -0.00038 0.00000 -0.03846 -0.03811 -0.96569 D5 -1.56169 0.00073 0.00000 0.09793 0.09758 -1.46411 D6 1.14791 -0.00040 0.00000 -0.03735 -0.03700 1.11090 D7 -3.03558 -0.00176 0.00000 -0.06697 -0.06673 -3.10232 D8 -0.12120 -0.00100 0.00000 -0.08619 -0.08586 -0.20706 D9 0.54755 -0.00051 0.00000 0.07187 0.07153 0.61908 D10 -2.82125 0.00025 0.00000 0.05264 0.05241 -2.76884 D11 0.01450 -0.00062 0.00000 -0.04760 -0.04763 -0.03313 D12 2.89924 0.00104 0.00000 -0.02411 -0.02416 2.87507 D13 -2.90171 -0.00127 0.00000 -0.02696 -0.02690 -2.92861 D14 -0.01697 0.00039 0.00000 -0.00346 -0.00344 -0.02041 D15 3.06486 0.00037 0.00000 0.00059 0.00043 3.06528 D16 -0.66464 0.00107 0.00000 -0.01735 -0.01694 -0.68158 D17 1.00233 0.00410 0.00000 0.00811 0.00790 1.01023 D18 0.18188 -0.00126 0.00000 -0.02226 -0.02244 0.15944 D19 2.73557 -0.00057 0.00000 -0.04019 -0.03981 2.69576 D20 -1.88064 0.00246 0.00000 -0.01474 -0.01497 -1.89562 D21 -2.58671 -0.00151 0.00000 0.02516 0.02504 -2.56167 D22 1.63668 -0.00256 0.00000 -0.00862 -0.00884 1.62784 D23 -0.40645 -0.00306 0.00000 -0.00514 -0.00527 -0.41172 D24 1.11768 -0.00161 0.00000 0.05645 0.05655 1.17423 D25 -0.94211 -0.00266 0.00000 0.02267 0.02267 -0.91944 D26 -2.98525 -0.00317 0.00000 0.02615 0.02625 -2.95900 D27 -0.58521 0.00174 0.00000 0.05524 0.05536 -0.52984 D28 -2.64500 0.00069 0.00000 0.02146 0.02148 -2.62352 D29 1.59505 0.00018 0.00000 0.02494 0.02506 1.62011 D30 -0.84513 -0.00069 0.00000 -0.02964 -0.03006 -0.87520 D31 1.10104 -0.00031 0.00000 -0.01617 -0.01628 1.08475 D32 -3.09420 -0.00099 0.00000 -0.04000 -0.04023 -3.13443 D33 -3.06556 0.00003 0.00000 -0.02862 -0.02871 -3.09428 D34 -1.11940 0.00042 0.00000 -0.01515 -0.01493 -1.13433 D35 0.96855 -0.00026 0.00000 -0.03898 -0.03888 0.92967 D36 1.22109 -0.00051 0.00000 -0.04970 -0.04969 1.17139 D37 -3.11593 -0.00013 0.00000 -0.03623 -0.03592 3.13134 D38 -1.02798 -0.00080 0.00000 -0.06006 -0.05986 -1.08785 D39 2.35796 -0.00266 0.00000 -0.51748 -0.51750 1.84046 D40 -1.86011 -0.00237 0.00000 -0.48455 -0.48443 -2.34454 D41 0.20952 -0.00130 0.00000 -0.49398 -0.49409 -0.28457 D42 -0.06602 -0.00121 0.00000 -0.04224 -0.04189 -0.10791 D43 3.08078 -0.00065 0.00000 -0.14146 -0.14089 2.93989 D44 -2.72270 -0.00044 0.00000 0.05847 0.05825 -2.66445 D45 0.42410 0.00012 0.00000 -0.04075 -0.04076 0.38335 D46 1.82758 -0.00010 0.00000 0.04835 0.04808 1.87566 D47 -0.02169 0.00043 0.00000 0.03037 0.03016 0.00847 D48 -2.60682 0.00067 0.00000 0.08443 0.08418 -2.52264 D49 -1.83199 -0.00096 0.00000 -0.05791 -0.05747 -1.88946 D50 2.60193 -0.00043 0.00000 -0.07589 -0.07539 2.52654 D51 0.01679 -0.00019 0.00000 -0.02183 -0.02137 -0.00457 D52 0.13351 0.00154 0.00000 0.03783 0.03813 0.17165 D53 -3.01263 0.00106 0.00000 0.12443 0.12491 -2.88772 D54 2.97258 -0.00021 0.00000 0.04917 0.04959 3.02217 D55 -0.14706 -0.00133 0.00000 -0.01900 -0.01891 -0.16597 D56 -1.89920 -0.00126 0.00000 -0.02321 -0.02335 -1.92254 D57 0.10333 0.00040 0.00000 -0.00821 -0.00834 0.09499 D58 2.73235 0.00033 0.00000 -0.04939 -0.04901 2.68334 D59 1.26729 -0.00255 0.00000 -0.10067 -0.10070 1.16660 D60 -3.01336 -0.00089 0.00000 -0.08566 -0.08569 -3.09906 D61 -0.38435 -0.00095 0.00000 -0.12684 -0.12636 -0.51071 Item Value Threshold Converged? Maximum Force 0.008777 0.000450 NO RMS Force 0.001973 0.000300 NO Maximum Displacement 0.862093 0.001800 NO RMS Displacement 0.115665 0.001200 NO Predicted change in Energy=-8.750621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029173 -0.037243 0.005669 2 6 0 0.013039 -0.079732 1.511511 3 6 0 1.211466 -0.017461 2.246874 4 6 0 1.218163 -0.101192 3.624787 5 6 0 0.024847 -0.214101 4.376906 6 6 0 0.090033 -0.402354 5.878031 7 8 0 -0.985418 -1.210491 6.345966 8 1 0 -0.629058 -2.082922 6.560067 9 1 0 0.030714 0.581568 6.367711 10 1 0 1.060045 -0.838508 6.139069 11 1 0 -0.823570 0.376155 4.031899 12 1 0 2.168894 -0.301377 4.116034 13 1 0 2.154445 -0.135127 1.715582 14 1 0 -0.863088 0.381368 1.962945 15 1 0 0.889175 -0.572293 -0.403738 16 1 0 -0.873498 -0.483614 -0.422033 17 1 0 0.072425 1.005027 -0.340228 18 6 0 -0.910985 -1.883694 2.212756 19 6 0 0.092262 -2.847941 1.716519 20 8 0 0.818135 -3.319080 2.826236 21 6 0 0.203722 -2.895237 3.999727 22 8 0 0.577755 -3.279275 5.079055 23 6 0 -0.850230 -1.915337 3.630072 24 1 0 -1.691991 -1.805404 4.301364 25 8 0 0.281513 -3.298451 0.619077 26 1 0 -1.824937 -1.747581 1.649517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506527 0.000000 3 C 2.534010 1.407432 0.000000 4 C 3.809961 2.432842 1.380471 0.000000 5 C 4.374815 2.868568 2.446174 1.415073 0.000000 6 C 5.884016 4.379099 3.819824 2.537811 1.514287 7 O 6.527272 5.064335 4.801269 3.673027 2.427062 8 H 6.897696 5.469276 5.124188 3.994415 2.947249 9 H 6.392066 4.901052 4.328315 3.065914 2.143929 10 H 6.270831 4.804816 3.980733 2.624929 2.136993 11 H 4.136254 2.694458 2.735438 2.135948 1.089607 12 H 4.641473 3.388271 2.119207 1.088709 2.161622 13 H 2.729499 2.151821 1.088726 2.126697 3.409409 14 H 2.191413 1.088120 2.131539 2.706694 2.640117 15 H 1.092473 2.162963 2.727170 4.069298 4.871336 16 H 1.094070 2.165100 3.418689 4.571438 4.889731 17 H 1.099018 2.146897 3.005993 4.272912 4.872359 18 C 3.027294 2.144724 2.826445 3.115191 2.889094 19 C 3.291051 2.776920 3.089582 3.528990 3.744237 20 O 4.398695 3.587486 3.375064 3.339537 3.560164 21 C 4.914377 3.762266 3.517050 2.996057 2.713438 22 O 6.045739 4.825282 4.366036 3.553199 3.192806 23 C 4.175750 2.933083 3.125022 2.751254 2.053710 24 H 4.953968 3.697073 3.980922 3.439635 2.342111 25 O 3.327976 3.350920 3.778814 4.487101 4.868302 26 H 3.010849 2.485743 3.545405 3.984062 3.634820 6 7 8 9 10 6 C 0.000000 7 O 1.424305 0.000000 8 H 1.951045 0.966420 0.000000 9 H 1.100640 2.060212 2.751692 0.000000 10 H 1.095123 2.089281 2.139830 1.768733 0.000000 11 H 2.202033 2.810435 3.532213 2.495599 3.076292 12 H 2.726994 3.968472 4.120163 3.228228 2.368698 13 H 4.653943 5.696982 5.916995 5.163932 4.610824 14 H 4.104943 4.664746 5.221209 4.498992 4.756738 15 H 6.334677 7.034195 7.285713 6.922490 6.550450 16 H 6.373837 6.807841 7.167096 6.932015 6.849277 17 H 6.375561 7.122693 7.592205 6.721421 6.808473 18 C 4.078069 4.188338 4.360996 4.922192 4.515895 19 C 4.826912 5.027367 4.956361 5.779179 4.953117 20 O 4.283791 4.481902 4.190936 5.327019 4.145674 21 C 3.123366 3.123661 2.812244 4.210161 3.088722 22 O 3.025377 2.885904 2.254120 4.106823 2.704362 23 C 2.868193 2.809122 2.943106 3.808578 3.332233 24 H 2.762252 2.243561 2.511689 3.596546 3.447571 25 O 6.006716 6.225910 6.132048 6.940047 6.093254 26 H 4.832916 4.801031 5.065184 5.579403 5.413466 11 12 13 14 15 11 H 0.000000 12 H 3.069360 0.000000 13 H 3.807270 2.406246 0.000000 14 H 2.069339 3.780853 3.071394 0.000000 15 H 4.848497 4.705254 2.506699 3.095332 0.000000 16 H 4.536431 5.466572 3.722805 2.537010 1.764997 17 H 4.507082 5.095110 3.140241 2.562956 1.777372 18 C 2.902386 3.951184 3.563921 2.279299 3.436042 19 C 4.073638 4.068791 3.407633 3.376663 3.210784 20 O 4.219428 3.548895 3.627235 4.155129 4.240591 21 C 3.429048 3.256307 4.079320 4.002837 5.025577 22 O 4.052458 3.510984 4.866679 5.018613 6.122561 23 C 2.326609 3.457765 3.982775 2.838015 4.593574 24 H 2.363465 4.147636 4.926578 3.307152 5.506448 25 O 5.135299 4.977285 3.836251 4.081319 2.974448 26 H 3.344957 4.911813 4.294165 2.357077 3.600494 16 17 18 19 20 16 H 0.000000 17 H 1.765648 0.000000 18 C 2.983914 3.978634 0.000000 19 C 3.331087 4.367604 1.477338 0.000000 20 O 4.631711 5.411144 2.329495 1.407244 0.000000 21 C 5.150563 5.836481 2.336463 2.286416 1.390765 22 O 6.339071 6.926704 3.518475 3.424675 2.265956 23 C 4.297665 5.014290 1.418971 2.328031 2.323809 24 H 4.972679 5.705792 2.231230 3.309360 3.281456 25 O 3.215785 4.414058 2.442008 1.201314 2.271551 26 H 2.606562 3.890490 1.082162 2.211546 3.292432 21 22 23 24 25 21 C 0.000000 22 O 1.205128 0.000000 23 C 1.485821 2.449290 0.000000 24 H 2.207363 2.815821 1.082257 0.000000 25 O 3.405500 4.469847 3.501420 4.436570 0.000000 26 H 3.309995 4.458784 2.213774 2.655808 2.811430 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.168183 -1.433832 -0.318492 2 6 0 -1.664268 -1.408046 -0.233637 3 6 0 -1.011246 -1.495809 1.010037 4 6 0 0.363931 -1.427678 1.109770 5 6 0 1.195171 -1.306081 -0.028952 6 6 0 2.690445 -1.135672 0.138919 7 8 0 3.237412 -0.317464 -0.890647 8 1 0 3.436177 0.547290 -0.507685 9 1 0 3.172875 -2.124083 0.097502 10 1 0 2.890591 -0.716476 1.130640 11 1 0 0.901549 -1.880159 -0.907283 12 1 0 0.792627 -1.246721 2.094027 13 1 0 -1.603082 -1.385751 1.917198 14 1 0 -1.160094 -1.861544 -1.084609 15 1 0 -3.628591 -0.906636 0.520308 16 1 0 -3.530055 -0.969746 -1.240806 17 1 0 -3.526869 -2.472662 -0.314120 18 6 0 -0.884422 0.401020 -1.081552 19 6 0 -1.436623 1.356258 -0.099145 20 8 0 -0.373076 1.804403 0.706069 21 6 0 0.834412 1.376275 0.164862 22 8 0 1.890238 1.742737 0.615718 23 6 0 0.525925 0.415851 -0.926049 24 1 0 1.250762 0.310496 -1.722787 25 8 0 -2.539574 1.816308 0.023361 26 1 0 -1.386743 0.284405 -2.032945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0894283 0.6111457 0.4644361 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 943.4157178868 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 9.74D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999906 -0.010606 -0.001983 0.008492 Ang= -1.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.104717759 A.U. after 14 cycles NFock= 14 Conv=0.62D-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 -0.001856399 -0.002917664 -0.000339357 2 6 -0.013868548 -0.004457350 0.000359791 3 6 0.004484957 -0.003449330 0.006387733 4 6 0.005195496 0.002406090 -0.003807862 5 6 -0.007125180 -0.010295210 -0.007487513 6 6 -0.000350387 -0.004147821 -0.000094156 7 8 -0.003043239 0.011142252 0.009974201 8 1 0.003649558 -0.004228757 -0.004566378 9 1 -0.001777361 -0.001236990 -0.000085428 10 1 0.000114436 -0.000715909 0.001395595 11 1 -0.000094142 0.000221683 0.001477406 12 1 -0.000112372 0.001402312 0.001610504 13 1 -0.000229578 0.001063682 -0.000541872 14 1 0.001917390 0.004217092 -0.001303571 15 1 0.000715719 -0.000597449 -0.000406782 16 1 -0.000283852 -0.000067058 -0.000167206 17 1 0.000565129 -0.000222905 0.000637907 18 6 0.010727625 0.009506313 -0.010060969 19 6 -0.010404496 -0.011695496 0.000745787 20 8 0.002531308 0.001462545 0.002770667 21 6 0.001097932 0.002012451 -0.008479616 22 8 -0.000171790 -0.003295855 0.003651379 23 6 0.006037395 0.011550399 0.012855524 24 1 -0.001345614 -0.002123147 -0.002369100 25 8 0.003792727 0.004698898 -0.001276401 26 1 -0.000166714 -0.000232777 -0.000880285 ------------------------------------------------------------------- Cartesian Forces: Max 0.013868548 RMS 0.005007741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027907849 RMS 0.005892048 Search for a saddle point. Step number 19 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03807 0.00020 0.00554 0.00989 0.01324 Eigenvalues --- 0.01447 0.01588 0.02051 0.02138 0.02243 Eigenvalues --- 0.02657 0.02876 0.03375 0.03816 0.04342 Eigenvalues --- 0.04430 0.05236 0.05354 0.06038 0.06432 Eigenvalues --- 0.07085 0.07107 0.07278 0.07607 0.08012 Eigenvalues --- 0.10562 0.12238 0.13584 0.14028 0.15113 Eigenvalues --- 0.15373 0.15741 0.15916 0.15996 0.16027 Eigenvalues --- 0.16127 0.16496 0.16622 0.19129 0.22225 Eigenvalues --- 0.23198 0.24062 0.24664 0.24958 0.25078 Eigenvalues --- 0.30873 0.31860 0.32305 0.32775 0.33403 Eigenvalues --- 0.33738 0.34292 0.34378 0.34435 0.34627 Eigenvalues --- 0.34933 0.34960 0.35048 0.35279 0.35542 Eigenvalues --- 0.35718 0.35855 0.41132 0.42020 0.44498 Eigenvalues --- 0.46267 0.47141 0.48761 0.52555 0.53550 Eigenvalues --- 1.03053 1.03340 Eigenvectors required to have negative eigenvalues: R13 D41 D39 D40 D9 1 0.37975 0.31880 0.30399 0.29864 -0.20843 D45 D26 D25 D48 D10 1 -0.19342 -0.17634 -0.17147 -0.16768 -0.16138 RFO step: Lambda0=1.456947374D-02 Lambda=-1.47886438D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08633956 RMS(Int)= 0.00392556 Iteration 2 RMS(Cart)= 0.00486511 RMS(Int)= 0.00082702 Iteration 3 RMS(Cart)= 0.00001348 RMS(Int)= 0.00082697 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84692 0.00016 0.00000 -0.00235 -0.00235 2.84458 R2 2.06447 0.00101 0.00000 0.00182 0.00182 2.06630 R3 2.06749 0.00033 0.00000 0.00105 0.00105 2.06854 R4 2.07684 -0.00039 0.00000 -0.00008 -0.00008 2.07676 R5 2.65966 0.01173 0.00000 -0.00886 -0.00886 2.65081 R6 2.05625 -0.00030 0.00000 -0.00136 -0.00136 2.05488 R7 2.60871 -0.00496 0.00000 0.01937 0.01937 2.62808 R8 2.05739 -0.00005 0.00000 0.00058 0.00058 2.05798 R9 2.67410 -0.00443 0.00000 -0.01991 -0.01991 2.65419 R10 2.05736 0.00037 0.00000 0.00052 0.00052 2.05788 R11 2.86159 0.00641 0.00000 0.00332 0.00332 2.86491 R12 2.05906 -0.00028 0.00000 -0.00246 -0.00246 2.05660 R13 3.88095 -0.01389 0.00000 0.14199 0.14199 4.02294 R14 2.69155 -0.00261 0.00000 -0.00270 -0.00270 2.68884 R15 2.07991 -0.00105 0.00000 -0.00044 -0.00044 2.07947 R16 2.06948 0.00072 0.00000 0.00116 0.00116 2.07064 R17 1.82627 0.00415 0.00000 0.00552 0.00552 1.83179 R18 2.79176 0.00049 0.00000 -0.00501 -0.00452 2.78724 R19 2.68147 0.01008 0.00000 -0.01717 -0.01657 2.66489 R20 2.04499 0.00057 0.00000 -0.00051 -0.00051 2.04448 R21 2.65931 0.00159 0.00000 0.00429 0.00396 2.66326 R22 2.27015 0.00000 0.00000 0.00016 0.00016 2.27032 R23 2.62816 -0.00119 0.00000 -0.00262 -0.00327 2.62490 R24 2.27736 0.00427 0.00000 0.00304 0.00304 2.28040 R25 2.80780 0.00083 0.00000 -0.00254 -0.00267 2.80512 R26 2.04517 -0.00064 0.00000 -0.00085 -0.00085 2.04432 A1 1.94894 0.00008 0.00000 -0.00083 -0.00083 1.94811 A2 1.95024 0.00028 0.00000 -0.00091 -0.00091 1.94933 A3 1.91958 -0.00083 0.00000 0.00273 0.00273 1.92231 A4 1.87882 -0.00005 0.00000 0.00116 0.00116 1.87998 A5 1.89183 0.00011 0.00000 -0.00174 -0.00174 1.89008 A6 1.87167 0.00043 0.00000 -0.00047 -0.00047 1.87120 A7 2.10817 0.00265 0.00000 0.02835 0.02486 2.13303 A8 1.99474 -0.00008 0.00000 0.02484 0.02121 2.01595 A9 2.03766 -0.00238 0.00000 0.02306 0.01933 2.05700 A10 2.12112 -0.01296 0.00000 0.00909 0.00899 2.13012 A11 2.06890 0.00604 0.00000 -0.00146 -0.00156 2.06734 A12 2.06728 0.00595 0.00000 -0.00227 -0.00237 2.06491 A13 2.13089 -0.02791 0.00000 -0.01281 -0.01281 2.11808 A14 2.05530 0.01383 0.00000 0.01013 0.01012 2.06543 A15 2.07364 0.01243 0.00000 0.00409 0.00408 2.07772 A16 2.09498 0.00607 0.00000 0.01558 0.01508 2.11006 A17 2.03209 -0.00078 0.00000 0.01996 0.01845 2.05054 A18 1.80507 -0.02436 0.00000 -0.03047 -0.03021 1.77486 A19 1.99846 -0.00329 0.00000 0.00439 0.00374 2.00219 A20 1.85027 0.02136 0.00000 0.00574 0.00590 1.85617 A21 1.57262 -0.00099 0.00000 -0.04564 -0.04543 1.52719 A22 1.94305 0.00953 0.00000 0.00662 0.00662 1.94967 A23 1.90454 -0.00065 0.00000 0.00215 0.00215 1.90670 A24 1.90068 -0.00232 0.00000 -0.00011 -0.00010 1.90058 A25 1.89691 -0.00553 0.00000 -0.00707 -0.00708 1.88982 A26 1.94392 -0.00232 0.00000 -0.00516 -0.00517 1.93875 A27 1.87310 0.00101 0.00000 0.00360 0.00359 1.87669 A28 1.88238 -0.00601 0.00000 -0.02279 -0.02279 1.85959 A29 1.86698 -0.00093 0.00000 0.00780 0.00699 1.87398 A30 2.07237 -0.00193 0.00000 0.02253 0.01804 2.09040 A31 2.16378 0.00177 0.00000 0.04660 0.04329 2.20706 A32 1.87960 0.00027 0.00000 -0.00338 -0.00303 1.87658 A33 2.28976 -0.00023 0.00000 0.00314 0.00178 2.29154 A34 2.11015 0.00041 0.00000 0.00613 0.00477 2.11492 A35 1.91290 0.00102 0.00000 -0.00741 -0.00736 1.90554 A36 2.11936 -0.00119 0.00000 0.00529 0.00510 2.12446 A37 1.88014 0.00184 0.00000 0.00547 0.00553 1.88568 A38 2.28252 -0.00064 0.00000 -0.00954 -0.00973 2.27278 A39 1.94228 -0.01079 0.00000 -0.01399 -0.01396 1.92832 A40 1.72500 0.00697 0.00000 -0.00625 -0.00673 1.71827 A41 1.59250 0.00383 0.00000 -0.04216 -0.04162 1.55088 A42 1.86876 -0.00228 0.00000 -0.00430 -0.00405 1.86471 A43 2.19442 0.00252 0.00000 0.02367 0.02225 2.21667 A44 2.05374 0.00017 0.00000 0.02086 0.01979 2.07353 D1 0.63694 0.00032 0.00000 -0.08279 -0.08309 0.55385 D2 -3.07123 -0.00019 0.00000 0.06180 0.06210 -3.00913 D3 2.74248 0.00051 0.00000 -0.08252 -0.08281 2.65966 D4 -0.96569 0.00000 0.00000 0.06208 0.06237 -0.90332 D5 -1.46411 0.00069 0.00000 -0.08189 -0.08218 -1.54630 D6 1.11090 0.00018 0.00000 0.06270 0.06300 1.17390 D7 -3.10232 0.00631 0.00000 0.06522 0.06544 -3.03687 D8 -0.20706 0.00271 0.00000 0.08990 0.09014 -0.11692 D9 0.61908 0.00607 0.00000 -0.08337 -0.08361 0.53548 D10 -2.76884 0.00247 0.00000 -0.05868 -0.05891 -2.82775 D11 -0.03313 0.00179 0.00000 0.03461 0.03461 0.00148 D12 2.87507 -0.00443 0.00000 0.04223 0.04224 2.91731 D13 -2.92861 0.00537 0.00000 0.00984 0.00984 -2.91877 D14 -0.02041 -0.00085 0.00000 0.01746 0.01747 -0.00294 D15 3.06528 -0.00476 0.00000 0.01385 0.01355 3.07883 D16 -0.68158 -0.00253 0.00000 0.08415 0.08458 -0.59700 D17 1.01023 -0.01681 0.00000 0.02123 0.02109 1.03132 D18 0.15944 0.00143 0.00000 0.00541 0.00511 0.16455 D19 2.69576 0.00365 0.00000 0.07571 0.07615 2.77191 D20 -1.89562 -0.01063 0.00000 0.01279 0.01265 -1.88296 D21 -2.56167 0.00265 0.00000 -0.12228 -0.12234 -2.68402 D22 1.62784 0.00399 0.00000 -0.11902 -0.11909 1.50875 D23 -0.41172 0.00445 0.00000 -0.12448 -0.12454 -0.53626 D24 1.17423 -0.00028 0.00000 -0.19630 -0.19622 0.97802 D25 -0.91944 0.00106 0.00000 -0.19304 -0.19297 -1.11240 D26 -2.95900 0.00152 0.00000 -0.19850 -0.19842 3.12577 D27 -0.52984 -0.00863 0.00000 -0.14805 -0.14807 -0.67791 D28 -2.62352 -0.00729 0.00000 -0.14480 -0.14482 -2.76833 D29 1.62011 -0.00683 0.00000 -0.15025 -0.15027 1.46984 D30 -0.87520 0.00585 0.00000 -0.00297 -0.00342 -0.87861 D31 1.08475 0.00313 0.00000 -0.01541 -0.01556 1.06920 D32 -3.13443 0.00477 0.00000 -0.00278 -0.00326 -3.13769 D33 -3.09428 0.00094 0.00000 -0.00756 -0.00766 -3.10194 D34 -1.13433 -0.00178 0.00000 -0.01999 -0.01980 -1.15413 D35 0.92967 -0.00014 0.00000 -0.00737 -0.00751 0.92216 D36 1.17139 0.00173 0.00000 0.00160 0.00189 1.17328 D37 3.13134 -0.00099 0.00000 -0.01084 -0.01025 3.12109 D38 -1.08785 0.00065 0.00000 0.00179 0.00204 -1.08580 D39 1.84046 -0.00265 0.00000 0.11396 0.11397 1.95443 D40 -2.34454 -0.00115 0.00000 0.11613 0.11611 -2.22843 D41 -0.28457 -0.00473 0.00000 0.11308 0.11310 -0.17147 D42 -0.10791 -0.00237 0.00000 -0.01337 -0.01331 -0.12122 D43 2.93989 0.00325 0.00000 0.06184 0.06165 3.00154 D44 -2.66445 -0.00152 0.00000 -0.13926 -0.13872 -2.80317 D45 0.38335 0.00410 0.00000 -0.06404 -0.06375 0.31959 D46 1.87566 0.00495 0.00000 -0.00595 -0.00628 1.86939 D47 0.00847 0.00276 0.00000 0.00960 0.00949 0.01796 D48 -2.52264 0.00236 0.00000 -0.06167 -0.06257 -2.58521 D49 -1.88946 0.00241 0.00000 0.11703 0.11801 -1.77145 D50 2.52654 0.00022 0.00000 0.13259 0.13377 2.66031 D51 -0.00457 -0.00018 0.00000 0.06132 0.06172 0.05714 D52 0.17165 0.00127 0.00000 0.01107 0.01104 0.18268 D53 -2.88772 -0.00362 0.00000 -0.05475 -0.05466 -2.94238 D54 3.02217 0.00041 0.00000 -0.03015 -0.03027 2.99190 D55 -0.16597 0.00035 0.00000 -0.00590 -0.00597 -0.17194 D56 -1.92254 0.00757 0.00000 0.01723 0.01734 -1.90521 D57 0.09499 -0.00207 0.00000 -0.00204 -0.00189 0.09310 D58 2.68334 -0.00066 0.00000 0.06464 0.06510 2.74844 D59 1.16660 0.00750 0.00000 0.04517 0.04501 1.21160 D60 -3.09906 -0.00214 0.00000 0.02590 0.02578 -3.07327 D61 -0.51071 -0.00073 0.00000 0.09258 0.09277 -0.41794 Item Value Threshold Converged? Maximum Force 0.027908 0.000450 NO RMS Force 0.005892 0.000300 NO Maximum Displacement 0.325397 0.001800 NO RMS Displacement 0.086304 0.001200 NO Predicted change in Energy= 5.705991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033370 -0.043677 0.025582 2 6 0 0.001116 -0.012348 1.530145 3 6 0 1.204436 -0.024708 2.250953 4 6 0 1.232721 -0.119019 3.638183 5 6 0 0.049068 -0.208804 4.388933 6 6 0 0.093306 -0.392457 5.893161 7 8 0 -1.077703 -1.038299 6.379164 8 1 0 -0.800730 -1.912662 6.692841 9 1 0 0.169883 0.593006 6.376788 10 1 0 0.993628 -0.959425 6.155089 11 1 0 -0.820794 0.332574 4.021973 12 1 0 2.183611 -0.336687 4.122246 13 1 0 2.135152 -0.169591 1.704350 14 1 0 -0.874000 0.419705 2.009661 15 1 0 0.809177 -0.606797 -0.385047 16 1 0 -0.954312 -0.502088 -0.348491 17 1 0 0.007000 0.978809 -0.375216 18 6 0 -0.869012 -1.919936 2.186435 19 6 0 0.153243 -2.855532 1.681348 20 8 0 0.883152 -3.326080 2.791325 21 6 0 0.239335 -2.937015 3.959034 22 8 0 0.584186 -3.346696 5.040448 23 6 0 -0.832313 -1.976532 3.595022 24 1 0 -1.663544 -1.841081 4.274006 25 8 0 0.399138 -3.236095 0.568662 26 1 0 -1.729340 -1.682864 1.574782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505285 0.000000 3 C 2.546527 1.402746 0.000000 4 C 3.828779 2.443778 1.390720 0.000000 5 C 4.367252 2.865931 2.437155 1.404536 0.000000 6 C 5.879301 4.380512 3.825641 2.541252 1.516044 7 O 6.515206 5.072416 4.824692 3.700826 2.432836 8 H 6.966656 5.559458 5.226417 4.084485 2.988859 9 H 6.386274 4.887216 4.298184 3.022675 2.146873 10 H 6.282052 4.824120 4.020002 2.664257 2.138909 11 H 4.090568 2.646453 2.713986 2.137324 1.088305 12 H 4.667282 3.404037 2.134913 1.088985 2.154936 13 H 2.745288 2.146901 1.089035 2.134630 3.400039 14 H 2.204077 1.087398 2.139071 2.716722 2.628310 15 H 1.093437 2.162011 2.728287 4.074763 4.850468 16 H 1.094626 2.163784 3.412505 4.563269 4.851388 17 H 1.098975 2.147750 3.055759 4.337625 4.910123 18 C 2.981264 2.196982 2.809847 3.125405 2.936297 19 C 3.268474 2.851263 3.072950 3.533126 3.787748 20 O 4.389022 3.653680 3.360696 3.335357 3.600758 21 C 4.890585 3.809189 3.511480 3.005139 2.768420 22 O 6.036572 4.876482 4.381963 3.578387 3.249183 23 C 4.137045 2.969231 3.124817 2.777874 2.128846 24 H 4.892570 3.693796 3.951869 3.429012 2.368665 25 O 3.267038 3.387538 3.713706 4.453423 4.886871 26 H 2.821927 2.405638 3.437111 3.934087 3.640746 6 7 8 9 10 6 C 0.000000 7 O 1.422875 0.000000 8 H 1.936443 0.969339 0.000000 9 H 1.100406 2.053687 2.705614 0.000000 10 H 1.095736 2.084908 2.101798 1.771368 0.000000 11 H 2.205129 2.738912 3.489272 2.567960 3.084083 12 H 2.740186 4.027667 4.242398 3.162655 2.436454 13 H 4.665291 5.738551 6.045059 5.125964 4.662187 14 H 4.083731 4.610837 5.232349 4.493498 4.751274 15 H 6.322524 7.035698 7.375200 6.897147 6.552232 16 H 6.329909 6.750117 7.182872 6.905970 6.804423 17 H 6.417194 7.132107 7.679223 6.764979 6.882955 18 C 4.122993 4.289500 4.506929 4.995322 4.488009 19 C 4.879519 5.185271 5.187883 5.825791 4.931108 20 O 4.341819 4.685241 4.478285 5.359434 4.114386 21 C 3.199523 3.346152 3.099150 4.279182 3.049996 22 O 3.113778 3.143681 2.589372 4.180754 2.666296 23 C 2.940665 2.948210 3.098638 3.917287 3.304922 24 H 2.794047 2.327951 2.569111 3.702422 3.372885 25 O 6.044014 6.385397 6.379398 6.960524 6.061749 26 H 4.861645 4.891030 5.206693 5.643216 5.377465 11 12 13 14 15 11 H 0.000000 12 H 3.079677 0.000000 13 H 3.789612 2.424148 0.000000 14 H 2.014900 3.792642 3.081474 0.000000 15 H 4.791768 4.719928 2.512954 3.101841 0.000000 16 H 4.451454 5.464559 3.724178 2.533186 1.766973 17 H 4.520856 5.166753 3.189428 2.603152 1.777000 18 C 2.906084 3.946207 3.510145 2.346315 3.339637 19 C 4.073241 4.052772 3.338080 3.448217 3.123628 20 O 4.219440 3.521223 3.565451 4.210640 4.182022 21 C 3.437738 3.250930 4.041826 4.038210 4.962426 22 O 4.067959 3.530072 4.860972 5.049530 6.082242 23 C 2.348273 3.473161 3.955442 2.873509 4.517921 24 H 2.344893 4.133622 4.881302 3.295724 5.417064 25 O 5.113608 4.921267 3.702294 4.130646 2.826819 26 H 3.297907 4.859316 4.152239 2.311174 3.382739 16 17 18 19 20 16 H 0.000000 17 H 1.765755 0.000000 18 C 2.905756 3.966381 0.000000 19 C 3.299337 4.353507 1.474944 0.000000 20 O 4.605393 5.415413 2.326631 1.409337 0.000000 21 C 5.090033 5.845801 2.324863 2.280768 1.389035 22 O 6.284858 6.955039 3.506112 3.422062 2.269000 23 C 4.211907 5.020087 1.410201 2.325104 2.325947 24 H 4.864503 5.688389 2.235051 3.324410 3.299883 25 O 3.185560 4.337061 2.440834 1.201400 2.276531 26 H 2.386186 3.728522 1.081890 2.220501 3.317416 21 22 23 24 25 21 C 0.000000 22 O 1.206738 0.000000 23 C 1.484406 2.443988 0.000000 24 H 2.218383 2.811867 1.081809 0.000000 25 O 3.407287 4.476979 3.501689 4.464336 0.000000 26 H 3.336650 4.486823 2.229858 2.704658 2.820501 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.088981 -1.524609 -0.359842 2 6 0 -1.591298 -1.524863 -0.208760 3 6 0 -0.966260 -1.465677 1.045640 4 6 0 0.412696 -1.342880 1.177942 5 6 0 1.251202 -1.269983 0.053523 6 6 0 2.743951 -1.055122 0.208195 7 8 0 3.307623 -0.431442 -0.939790 8 1 0 3.583203 0.456168 -0.664428 9 1 0 3.237734 -2.028283 0.349723 10 1 0 2.925129 -0.458986 1.109547 11 1 0 0.962506 -1.841825 -0.826284 12 1 0 0.817634 -1.090038 2.156709 13 1 0 -1.585857 -1.306761 1.927026 14 1 0 -1.037748 -1.970635 -1.031746 15 1 0 -3.573682 -0.947342 0.432265 16 1 0 -3.398688 -1.098743 -1.319490 17 1 0 -3.473353 -2.553457 -0.321432 18 6 0 -0.903762 0.371363 -1.079594 19 6 0 -1.503211 1.323843 -0.126231 20 8 0 -0.461739 1.836005 0.673305 21 6 0 0.759128 1.453206 0.132595 22 8 0 1.803061 1.893597 0.547900 23 6 0 0.496505 0.457120 -0.936191 24 1 0 1.240186 0.312961 -1.708505 25 8 0 -2.638236 1.688532 0.022375 26 1 0 -1.442557 0.099012 -1.977375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0680940 0.6029262 0.4583209 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 938.4761511038 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 9.90D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999732 0.017168 0.001949 -0.015392 Ang= 2.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.102532432 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 0.000835244 0.002091073 -0.000111669 2 6 -0.001388581 -0.009203466 -0.000729138 3 6 0.001932376 0.001848729 0.001811466 4 6 0.000307021 0.003353288 -0.003047233 5 6 -0.001324806 -0.005591426 -0.000387226 6 6 0.001793003 -0.001490079 -0.003170269 7 8 -0.000050388 0.001800482 0.005435263 8 1 -0.000991764 -0.001866364 -0.003399628 9 1 -0.000744787 0.000355597 -0.000842779 10 1 0.000151746 0.000428665 0.000699632 11 1 0.000091148 0.000122074 0.002153261 12 1 -0.000393618 0.000302021 0.000417048 13 1 -0.000518650 0.000488158 -0.000439404 14 1 0.001473114 0.002444463 -0.001318428 15 1 -0.000112797 -0.000236530 0.000133693 16 1 0.000036936 0.000361767 -0.000028352 17 1 0.000202823 0.000038587 -0.000069210 18 6 0.001695708 0.007020560 -0.001861452 19 6 -0.001843650 -0.002364832 0.000513908 20 8 0.000054904 0.000232194 -0.000191012 21 6 -0.002138799 0.000926965 -0.001148643 22 8 -0.000310008 -0.000177509 0.001256761 23 6 0.002764375 0.003680235 0.004455818 24 1 -0.000966270 -0.001573145 -0.001459207 25 8 0.001284995 0.001356512 -0.000463317 26 1 -0.001839272 -0.004348020 0.001790117 ------------------------------------------------------------------- Cartesian Forces: Max 0.009203466 RMS 0.002230335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010255814 RMS 0.001769826 Search for a saddle point. Step number 20 out of a maximum of 141 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 --- -0.04852 0.00279 0.00553 0.01003 0.01310 Eigenvalues --- 0.01454 0.01568 0.02055 0.02138 0.02247 Eigenvalues --- 0.02669 0.02872 0.03370 0.03816 0.04345 Eigenvalues --- 0.04537 0.05296 0.05363 0.06051 0.06420 Eigenvalues --- 0.07086 0.07107 0.07278 0.07616 0.08039 Eigenvalues --- 0.10618 0.12242 0.13783 0.14034 0.15234 Eigenvalues --- 0.15407 0.15760 0.15926 0.15997 0.16028 Eigenvalues --- 0.16136 0.16509 0.16699 0.19207 0.22248 Eigenvalues --- 0.23255 0.24071 0.24688 0.25046 0.25114 Eigenvalues --- 0.30986 0.31914 0.32325 0.32802 0.33403 Eigenvalues --- 0.33738 0.34328 0.34420 0.34436 0.34855 Eigenvalues --- 0.34940 0.34967 0.35120 0.35273 0.35615 Eigenvalues --- 0.35774 0.36316 0.41134 0.42028 0.44506 Eigenvalues --- 0.46273 0.47237 0.48772 0.52798 0.53549 Eigenvalues --- 1.03053 1.03340 Eigenvectors required to have negative eigenvalues: R13 D41 D39 D40 D9 1 -0.36803 -0.31756 -0.30338 -0.29764 0.19924 D26 D25 D45 D24 D48 1 0.19290 0.18923 0.18580 0.17841 0.17134 RFO step: Lambda0=2.949994823D-04 Lambda=-2.67165792D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08143840 RMS(Int)= 0.00279024 Iteration 2 RMS(Cart)= 0.00472936 RMS(Int)= 0.00008529 Iteration 3 RMS(Cart)= 0.00002276 RMS(Int)= 0.00008417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84458 0.00001 0.00000 -0.00229 -0.00229 2.84229 R2 2.06630 -0.00001 0.00000 0.00032 0.00032 2.06662 R3 2.06854 -0.00017 0.00000 -0.00061 -0.00061 2.06793 R4 2.07676 0.00007 0.00000 0.00028 0.00028 2.07704 R5 2.65081 0.00015 0.00000 -0.00761 -0.00761 2.64319 R6 2.05488 -0.00080 0.00000 -0.00209 -0.00209 2.05279 R7 2.62808 0.00055 0.00000 0.00312 0.00312 2.63120 R8 2.05798 -0.00029 0.00000 -0.00034 -0.00034 2.05764 R9 2.65419 0.00390 0.00000 -0.00026 -0.00026 2.65393 R10 2.05788 -0.00022 0.00000 -0.00024 -0.00024 2.05765 R11 2.86491 -0.00117 0.00000 -0.00557 -0.00557 2.85934 R12 2.05660 -0.00074 0.00000 -0.00274 -0.00274 2.05386 R13 4.02294 -0.00449 0.00000 0.03199 0.03199 4.05493 R14 2.68884 0.00158 0.00000 0.00387 0.00387 2.69272 R15 2.07947 -0.00010 0.00000 -0.00036 -0.00036 2.07911 R16 2.07064 0.00007 0.00000 0.00044 0.00044 2.07108 R17 1.83179 0.00030 0.00000 0.00185 0.00185 1.83363 R18 2.78724 0.00007 0.00000 0.00093 0.00091 2.78815 R19 2.66489 -0.00038 0.00000 -0.00863 -0.00865 2.65624 R20 2.04448 -0.00050 0.00000 -0.00190 -0.00190 2.04257 R21 2.66326 0.00036 0.00000 0.00062 0.00064 2.66390 R22 2.27032 0.00026 0.00000 0.00021 0.00021 2.27053 R23 2.62490 0.00055 0.00000 0.00018 0.00019 2.62509 R24 2.28040 0.00110 0.00000 0.00163 0.00163 2.28203 R25 2.80512 -0.00250 0.00000 -0.01223 -0.01223 2.79289 R26 2.04432 -0.00037 0.00000 -0.00100 -0.00100 2.04333 A1 1.94811 -0.00022 0.00000 -0.00202 -0.00202 1.94609 A2 1.94933 0.00016 0.00000 -0.00059 -0.00059 1.94874 A3 1.92231 0.00007 0.00000 0.00089 0.00089 1.92320 A4 1.87998 0.00003 0.00000 0.00119 0.00119 1.88116 A5 1.89008 0.00006 0.00000 0.00015 0.00015 1.89024 A6 1.87120 -0.00010 0.00000 0.00050 0.00050 1.87171 A7 2.13303 -0.00218 0.00000 -0.01072 -0.01072 2.12231 A8 2.01595 0.00021 0.00000 0.00371 0.00371 2.01966 A9 2.05700 0.00096 0.00000 0.00547 0.00547 2.06247 A10 2.13012 0.00609 0.00000 0.02730 0.02731 2.15742 A11 2.06734 -0.00386 0.00000 -0.01776 -0.01776 2.04957 A12 2.06491 -0.00229 0.00000 -0.01018 -0.01017 2.05474 A13 2.11808 0.01026 0.00000 0.04366 0.04364 2.16172 A14 2.06543 -0.00504 0.00000 -0.02245 -0.02247 2.04296 A15 2.07772 -0.00519 0.00000 -0.02481 -0.02483 2.05289 A16 2.11006 -0.00299 0.00000 -0.01739 -0.01731 2.09275 A17 2.05054 0.00190 0.00000 0.02648 0.02660 2.07714 A18 1.77486 0.00327 0.00000 0.02462 0.02440 1.79926 A19 2.00219 0.00059 0.00000 0.00613 0.00558 2.00777 A20 1.85617 -0.00086 0.00000 -0.02369 -0.02361 1.83256 A21 1.52719 -0.00106 0.00000 -0.02794 -0.02804 1.49914 A22 1.94967 0.00132 0.00000 0.00085 0.00085 1.95052 A23 1.90670 -0.00017 0.00000 -0.00008 -0.00009 1.90661 A24 1.90058 -0.00067 0.00000 -0.00101 -0.00101 1.89957 A25 1.88982 -0.00073 0.00000 -0.00344 -0.00344 1.88639 A26 1.93875 -0.00005 0.00000 0.00290 0.00290 1.94164 A27 1.87669 0.00027 0.00000 0.00075 0.00075 1.87744 A28 1.85959 0.00080 0.00000 0.00462 0.00462 1.86421 A29 1.87398 -0.00041 0.00000 -0.00152 -0.00159 1.87239 A30 2.09040 0.00068 0.00000 0.00695 0.00696 2.09737 A31 2.20706 -0.00105 0.00000 -0.00016 -0.00018 2.20689 A32 1.87658 -0.00045 0.00000 -0.00085 -0.00088 1.87570 A33 2.29154 0.00025 0.00000 0.00009 0.00007 2.29161 A34 2.11492 0.00021 0.00000 0.00057 0.00056 2.11548 A35 1.90554 -0.00002 0.00000 -0.00253 -0.00251 1.90303 A36 2.12446 0.00091 0.00000 0.00776 0.00767 2.13213 A37 1.88568 -0.00029 0.00000 0.00013 0.00004 1.88572 A38 2.27278 -0.00062 0.00000 -0.00736 -0.00745 2.26533 A39 1.92832 -0.00059 0.00000 0.01015 0.01016 1.93848 A40 1.71827 -0.00108 0.00000 -0.01750 -0.01747 1.70080 A41 1.55088 0.00217 0.00000 0.00222 0.00223 1.55311 A42 1.86471 0.00109 0.00000 0.00495 0.00498 1.86969 A43 2.21667 -0.00134 0.00000 -0.00542 -0.00543 2.21124 A44 2.07353 -0.00018 0.00000 0.00219 0.00217 2.07570 D1 0.55385 0.00142 0.00000 0.00939 0.00939 0.56324 D2 -3.00913 -0.00094 0.00000 0.00698 0.00698 -3.00216 D3 2.65966 0.00142 0.00000 0.00909 0.00909 2.66875 D4 -0.90332 -0.00094 0.00000 0.00668 0.00668 -0.89664 D5 -1.54630 0.00144 0.00000 0.00992 0.00992 -1.53637 D6 1.17390 -0.00092 0.00000 0.00751 0.00751 1.18142 D7 -3.03687 -0.00076 0.00000 0.01011 0.01011 -3.02677 D8 -0.11692 -0.00138 0.00000 0.00526 0.00526 -0.11166 D9 0.53548 0.00184 0.00000 0.01309 0.01310 0.54858 D10 -2.82775 0.00122 0.00000 0.00825 0.00825 -2.81950 D11 0.00148 -0.00126 0.00000 0.00437 0.00438 0.00586 D12 2.91731 -0.00189 0.00000 -0.01734 -0.01735 2.89996 D13 -2.91877 -0.00045 0.00000 0.01014 0.01014 -2.90863 D14 -0.00294 -0.00107 0.00000 -0.01157 -0.01158 -0.01452 D15 3.07883 -0.00189 0.00000 -0.04865 -0.04873 3.03011 D16 -0.59700 -0.00268 0.00000 -0.01522 -0.01526 -0.61226 D17 1.03132 -0.00171 0.00000 -0.02800 -0.02787 1.00345 D18 0.16455 -0.00129 0.00000 -0.02717 -0.02725 0.13730 D19 2.77191 -0.00208 0.00000 0.00626 0.00621 2.77812 D20 -1.88296 -0.00111 0.00000 -0.00651 -0.00639 -1.88935 D21 -2.68402 -0.00109 0.00000 -0.10219 -0.10228 -2.78630 D22 1.50875 -0.00090 0.00000 -0.09838 -0.09847 1.41027 D23 -0.53626 -0.00074 0.00000 -0.09866 -0.09875 -0.63501 D24 0.97802 -0.00074 0.00000 -0.14085 -0.14088 0.83713 D25 -1.11240 -0.00054 0.00000 -0.13704 -0.13708 -1.24948 D26 3.12577 -0.00039 0.00000 -0.13732 -0.13735 2.98842 D27 -0.67791 0.00071 0.00000 -0.09922 -0.09910 -0.77701 D28 -2.76833 0.00090 0.00000 -0.09542 -0.09529 -2.86362 D29 1.46984 0.00106 0.00000 -0.09569 -0.09557 1.37428 D30 -0.87861 -0.00204 0.00000 0.01198 0.01202 -0.86659 D31 1.06920 -0.00151 0.00000 0.01254 0.01251 1.08171 D32 -3.13769 -0.00141 0.00000 0.01407 0.01406 -3.12363 D33 -3.10194 0.00009 0.00000 0.03047 0.03074 -3.07120 D34 -1.15413 0.00062 0.00000 0.03103 0.03123 -1.12290 D35 0.92216 0.00072 0.00000 0.03256 0.03278 0.95495 D36 1.17328 -0.00012 0.00000 0.03464 0.03444 1.20772 D37 3.12109 0.00041 0.00000 0.03520 0.03493 -3.12717 D38 -1.08580 0.00051 0.00000 0.03672 0.03648 -1.04932 D39 1.95443 -0.00235 0.00000 -0.08442 -0.08442 1.87001 D40 -2.22843 -0.00223 0.00000 -0.08625 -0.08625 -2.31468 D41 -0.17147 -0.00238 0.00000 -0.08577 -0.08577 -0.25724 D42 -0.12122 -0.00013 0.00000 0.01256 0.01256 -0.10866 D43 3.00154 0.00059 0.00000 0.00070 0.00070 3.00224 D44 -2.80317 0.00168 0.00000 0.00292 0.00289 -2.80028 D45 0.31959 0.00240 0.00000 -0.00894 -0.00897 0.31062 D46 1.86939 -0.00107 0.00000 -0.02897 -0.02896 1.84043 D47 0.01796 -0.00010 0.00000 -0.01553 -0.01555 0.00241 D48 -2.58521 0.00062 0.00000 -0.02017 -0.02018 -2.60538 D49 -1.77145 -0.00244 0.00000 -0.01612 -0.01611 -1.78756 D50 2.66031 -0.00147 0.00000 -0.00267 -0.00270 2.65761 D51 0.05714 -0.00074 0.00000 -0.00731 -0.00733 0.04981 D52 0.18268 0.00033 0.00000 -0.00448 -0.00452 0.17817 D53 -2.94238 -0.00030 0.00000 0.00594 0.00591 -2.93647 D54 2.99190 -0.00026 0.00000 -0.02722 -0.02736 2.96454 D55 -0.17194 -0.00042 0.00000 -0.00534 -0.00529 -0.17723 D56 -1.90521 0.00108 0.00000 0.00794 0.00796 -1.89725 D57 0.09310 0.00033 0.00000 0.01346 0.01347 0.10657 D58 2.74844 -0.00080 0.00000 0.01477 0.01480 2.76324 D59 1.21160 0.00093 0.00000 0.03259 0.03255 1.24415 D60 -3.07327 0.00018 0.00000 0.03811 0.03806 -3.03522 D61 -0.41794 -0.00095 0.00000 0.03942 0.03939 -0.37855 Item Value Threshold Converged? Maximum Force 0.010256 0.000450 NO RMS Force 0.001770 0.000300 NO Maximum Displacement 0.278783 0.001800 NO RMS Displacement 0.081379 0.001200 NO Predicted change in Energy=-1.402295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053573 -0.047280 -0.031804 2 6 0 0.003910 -0.002033 1.470770 3 6 0 1.170285 0.037237 2.241767 4 6 0 1.179190 -0.053114 3.631176 5 6 0 0.021942 -0.200301 4.413126 6 6 0 0.142990 -0.434686 5.903050 7 8 0 -1.042309 -1.010552 6.445135 8 1 0 -0.837294 -1.937324 6.646571 9 1 0 0.317409 0.526937 6.408357 10 1 0 1.015563 -1.070493 6.091508 11 1 0 -0.893431 0.293782 4.098110 12 1 0 2.138896 -0.243760 4.108916 13 1 0 2.119960 -0.073638 1.720776 14 1 0 -0.908607 0.401492 1.900315 15 1 0 0.933896 -0.589867 -0.387625 16 1 0 -0.831761 -0.535450 -0.450581 17 1 0 0.087702 0.972213 -0.441121 18 6 0 -0.950955 -1.950875 2.236564 19 6 0 0.095660 -2.843602 1.703157 20 8 0 0.872537 -3.283942 2.793910 21 6 0 0.243499 -2.915258 3.976316 22 8 0 0.606529 -3.325401 5.052554 23 6 0 -0.862805 -1.995258 3.638716 24 1 0 -1.675800 -1.874813 4.341358 25 8 0 0.321464 -3.221487 0.585194 26 1 0 -1.839010 -1.746830 1.655159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504075 0.000000 3 C 2.534425 1.398717 0.000000 4 C 3.832032 2.459928 1.392372 0.000000 5 C 4.447676 2.949084 2.467776 1.404398 0.000000 6 C 5.948156 4.455517 3.831845 2.526008 1.513096 7 O 6.639246 5.182276 4.864333 3.710810 2.432734 8 H 6.997614 5.589444 5.227959 4.087671 2.956993 9 H 6.471090 4.975726 4.281083 2.965107 2.144090 10 H 6.282303 4.849357 4.008929 2.667408 2.135763 11 H 4.250803 2.792068 2.787606 2.152701 1.086858 12 H 4.640337 3.402412 2.122124 1.088860 2.139142 13 H 2.709646 2.131970 1.088856 2.129577 3.415622 14 H 2.204602 1.086291 2.138004 2.749808 2.746324 15 H 1.093608 2.159643 2.713456 4.061901 4.902105 16 H 1.094304 2.162052 3.403659 4.575731 4.949422 17 H 1.099123 2.147442 3.040404 4.338922 4.994280 18 C 3.127018 2.301346 2.907279 3.175525 2.957779 19 C 3.291090 2.852531 3.121562 3.560634 3.786344 20 O 4.373939 3.643643 3.379903 3.351611 3.585277 21 C 4.932180 3.849941 3.547509 3.030925 2.758783 22 O 6.074745 4.923118 4.418786 3.613324 3.242970 23 C 4.255242 3.069875 3.196241 2.818106 2.145777 24 H 5.045309 3.816936 4.020499 3.460334 2.385679 25 O 3.244695 3.354098 3.752868 4.477979 4.885729 26 H 3.052243 2.544537 3.547233 3.985329 3.668961 6 7 8 9 10 6 C 0.000000 7 O 1.424925 0.000000 8 H 1.942087 0.970316 0.000000 9 H 1.100216 2.052817 2.731788 0.000000 10 H 1.095971 2.088895 2.119568 1.771890 0.000000 11 H 2.205139 2.689234 3.387571 2.618727 3.078821 12 H 2.690541 4.020691 4.262107 3.033022 2.424054 13 H 4.640063 5.761712 6.040044 5.057993 4.617003 14 H 4.222195 4.761001 5.291700 4.673467 4.840999 15 H 6.342098 7.125235 7.377850 6.914671 6.497449 16 H 6.428756 6.915269 7.234283 7.035217 6.818930 17 H 6.498532 7.254571 7.717279 6.867779 6.907157 18 C 4.115660 4.313307 4.411492 5.015192 4.416204 19 C 4.841922 5.209740 5.111661 5.792116 4.821593 20 O 4.279865 4.708118 4.424917 5.281590 3.974162 21 C 3.142553 3.372873 3.042158 4.215328 2.910890 22 O 3.048679 3.164881 2.559741 4.094179 2.516217 23 C 2.928176 2.979573 3.008521 3.927503 3.224849 24 H 2.796577 2.360961 2.453774 3.743497 3.309591 25 O 6.006472 6.409916 6.303340 6.925311 5.952147 26 H 4.867712 4.911283 5.094499 5.693246 5.318573 11 12 13 14 15 11 H 0.000000 12 H 3.079622 0.000000 13 H 3.855806 2.394267 0.000000 14 H 2.200485 3.818578 3.070863 0.000000 15 H 4.923594 4.668050 2.473579 3.100368 0.000000 16 H 4.624069 5.449669 3.693333 2.531892 1.767616 17 H 4.693348 5.137005 3.146057 2.607811 1.777358 18 C 2.916701 3.995888 3.636011 2.376654 3.505905 19 C 4.069063 4.089213 3.430860 3.402654 3.186429 20 O 4.197581 3.546211 3.607455 4.189679 4.169409 21 C 3.406667 3.278264 4.084529 4.078966 4.992802 22 O 4.032285 3.568629 4.895424 5.110966 6.098021 23 C 2.334884 3.506999 4.033362 2.961173 4.627600 24 H 2.318205 4.155270 4.951714 3.424739 5.552015 25 O 5.116021 4.958481 3.799091 4.045813 2.871737 26 H 3.320576 4.909570 4.298525 2.353941 3.633255 16 17 18 19 20 16 H 0.000000 17 H 1.765941 0.000000 18 C 3.039471 4.097957 0.000000 19 C 3.290328 4.377035 1.475427 0.000000 20 O 4.581000 5.403356 2.326548 1.409674 0.000000 21 C 5.139756 5.886464 2.320236 2.279088 1.389137 22 O 6.335376 6.994221 3.499268 3.422218 2.274631 23 C 4.342160 5.133656 1.405621 2.320502 2.320736 24 H 5.046679 5.838459 2.227407 3.322156 3.297614 25 O 3.101218 4.323782 2.441420 1.201511 2.277281 26 H 2.629854 3.936979 1.080883 2.224446 3.318427 21 22 23 24 25 21 C 0.000000 22 O 1.207599 0.000000 23 C 1.477932 2.434576 0.000000 24 H 2.213479 2.796253 1.081283 0.000000 25 O 3.405814 4.477651 3.497160 4.462215 0.000000 26 H 3.330141 4.473795 2.224678 2.694194 2.826144 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.184633 -1.454174 -0.300726 2 6 0 -1.682298 -1.494255 -0.240498 3 6 0 -0.998480 -1.533074 0.979049 4 6 0 0.386237 -1.438048 1.089633 5 6 0 1.250158 -1.286086 -0.007127 6 6 0 2.726418 -1.046895 0.222876 7 8 0 3.351666 -0.467014 -0.918708 8 1 0 3.534331 0.460052 -0.698040 9 1 0 3.220991 -2.007127 0.432231 10 1 0 2.848369 -0.412067 1.107904 11 1 0 1.004620 -1.779539 -0.943863 12 1 0 0.791884 -1.247562 2.081995 13 1 0 -1.587874 -1.425713 1.888277 14 1 0 -1.185797 -1.894642 -1.119818 15 1 0 -3.605743 -0.914417 0.552097 16 1 0 -3.539289 -0.965787 -1.213523 17 1 0 -3.591776 -2.475105 -0.298233 18 6 0 -0.855594 0.458921 -1.133725 19 6 0 -1.467193 1.347908 -0.127477 20 8 0 -0.437688 1.790494 0.727751 21 6 0 0.788816 1.426967 0.186237 22 8 0 1.834197 1.840071 0.627617 23 6 0 0.536201 0.507876 -0.943250 24 1 0 1.296802 0.391306 -1.702901 25 8 0 -2.599987 1.721599 0.016608 26 1 0 -1.369818 0.254554 -2.062226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0695018 0.5936853 0.4530598 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 935.3239999468 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999865 -0.014078 0.001503 0.008363 Ang= -1.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.102794335 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 -0.000761317 -0.001208215 0.000581022 2 6 -0.000163265 0.000312753 0.002588226 3 6 -0.002767492 -0.001642617 -0.002501137 4 6 -0.001594707 -0.000309237 0.002342539 5 6 0.002368963 -0.001893537 -0.003479849 6 6 -0.000471517 -0.000474427 -0.000766356 7 8 0.001382977 0.001204036 0.003755435 8 1 0.000438429 -0.000666739 -0.002668890 9 1 -0.001333048 0.000180922 -0.000258467 10 1 -0.000211031 0.000754930 0.001243856 11 1 0.000340749 0.001365304 0.000479721 12 1 0.000381608 0.000498868 0.000630591 13 1 0.000285271 0.000135921 0.000211039 14 1 0.000479700 0.001397703 0.000208095 15 1 -0.000194671 -0.000164795 -0.000082082 16 1 -0.000004642 -0.000107395 -0.000139588 17 1 -0.000004120 0.000224851 0.000330490 18 6 0.005088899 -0.000310387 0.000665113 19 6 -0.004374453 -0.001198065 0.000253924 20 8 0.001270152 0.000173652 0.002291018 21 6 -0.001098667 -0.002385750 -0.002750051 22 8 0.000539947 -0.000088296 0.000806657 23 6 0.000181946 0.003705619 -0.002218306 24 1 -0.000875483 -0.000021094 -0.000929014 25 8 0.001642690 0.000913609 -0.000701405 26 1 -0.000546917 -0.000397617 0.000107421 ------------------------------------------------------------------- Cartesian Forces: Max 0.005088899 RMS 0.001541584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013278073 RMS 0.002156666 Search for a saddle point. Step number 21 out of a maximum of 141 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 --- -0.04694 -0.00631 0.00509 0.00937 0.01280 Eigenvalues --- 0.01493 0.01683 0.02067 0.02146 0.02250 Eigenvalues --- 0.02668 0.02874 0.03394 0.03809 0.04333 Eigenvalues --- 0.04574 0.05338 0.05379 0.06063 0.06441 Eigenvalues --- 0.07095 0.07107 0.07279 0.07617 0.08046 Eigenvalues --- 0.10682 0.12245 0.13787 0.14042 0.15231 Eigenvalues --- 0.15408 0.15761 0.15926 0.15997 0.16028 Eigenvalues --- 0.16135 0.16517 0.16774 0.19268 0.22270 Eigenvalues --- 0.23292 0.24078 0.24703 0.25042 0.25109 Eigenvalues --- 0.31143 0.31971 0.32327 0.32887 0.33403 Eigenvalues --- 0.33739 0.34334 0.34433 0.34436 0.34898 Eigenvalues --- 0.34947 0.34977 0.35194 0.35271 0.35630 Eigenvalues --- 0.35786 0.37424 0.41148 0.42043 0.44514 Eigenvalues --- 0.46272 0.47351 0.48885 0.53546 0.53621 Eigenvalues --- 1.03053 1.03342 Eigenvectors required to have negative eigenvalues: D41 D39 D40 R13 D9 1 0.41225 0.39701 0.39202 0.31192 -0.20071 D45 D10 D48 D50 D17 1 -0.17152 -0.15867 -0.14569 0.13236 0.13039 RFO step: Lambda0=1.501049166D-03 Lambda=-6.56573637D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.11267690 RMS(Int)= 0.00767298 Iteration 2 RMS(Cart)= 0.01671943 RMS(Int)= 0.00059745 Iteration 3 RMS(Cart)= 0.00004408 RMS(Int)= 0.00059717 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84229 -0.00068 0.00000 -0.00569 -0.00569 2.83660 R2 2.06662 -0.00005 0.00000 -0.00062 -0.00062 2.06600 R3 2.06793 0.00010 0.00000 0.00099 0.00099 2.06893 R4 2.07704 0.00009 0.00000 0.00116 0.00116 2.07820 R5 2.64319 -0.00139 0.00000 -0.02857 -0.02857 2.61462 R6 2.05279 0.00020 0.00000 -0.00114 -0.00114 2.05165 R7 2.63120 -0.00124 0.00000 0.01822 0.01822 2.64942 R8 2.05764 0.00013 0.00000 0.00038 0.00038 2.05803 R9 2.65393 -0.00599 0.00000 -0.03097 -0.03097 2.62296 R10 2.05765 0.00053 0.00000 0.00263 0.00263 2.06028 R11 2.85934 0.00112 0.00000 -0.00791 -0.00791 2.85143 R12 2.05386 0.00019 0.00000 -0.00232 -0.00232 2.05154 R13 4.05493 -0.00019 0.00000 0.27019 0.27019 4.32512 R14 2.69272 -0.00132 0.00000 -0.00330 -0.00330 2.68942 R15 2.07911 -0.00017 0.00000 0.00105 0.00105 2.08015 R16 2.07108 -0.00039 0.00000 -0.00240 -0.00240 2.06868 R17 1.83363 0.00018 0.00000 0.00029 0.00029 1.83392 R18 2.78815 -0.00085 0.00000 -0.00569 -0.00533 2.78282 R19 2.65624 -0.00092 0.00000 -0.03370 -0.03360 2.62264 R20 2.04257 0.00032 0.00000 -0.00087 -0.00087 2.04171 R21 2.66390 0.00094 0.00000 0.00343 0.00354 2.66744 R22 2.27053 0.00067 0.00000 0.00093 0.00093 2.27146 R23 2.62509 -0.00162 0.00000 -0.00275 -0.00301 2.62208 R24 2.28203 0.00091 0.00000 0.00127 0.00127 2.28330 R25 2.79289 0.00101 0.00000 -0.00532 -0.00565 2.78724 R26 2.04333 0.00005 0.00000 -0.00032 -0.00032 2.04301 A1 1.94609 0.00022 0.00000 0.00000 0.00000 1.94609 A2 1.94874 0.00020 0.00000 0.00144 0.00144 1.95019 A3 1.92320 -0.00060 0.00000 -0.00041 -0.00041 1.92279 A4 1.88116 -0.00022 0.00000 -0.00027 -0.00027 1.88089 A5 1.89024 0.00023 0.00000 0.00259 0.00259 1.89283 A6 1.87171 0.00017 0.00000 -0.00343 -0.00343 1.86827 A7 2.12231 0.00240 0.00000 0.02249 0.02083 2.14314 A8 2.01966 -0.00039 0.00000 0.01135 0.00969 2.02935 A9 2.06247 -0.00186 0.00000 0.00508 0.00332 2.06579 A10 2.15742 -0.00788 0.00000 -0.00339 -0.00359 2.15383 A11 2.04957 0.00447 0.00000 0.00871 0.00852 2.05809 A12 2.05474 0.00325 0.00000 0.00190 0.00169 2.05643 A13 2.16172 -0.01328 0.00000 -0.00520 -0.00520 2.15652 A14 2.04296 0.00685 0.00000 0.00721 0.00721 2.05017 A15 2.05289 0.00590 0.00000 -0.00142 -0.00142 2.05147 A16 2.09275 0.00268 0.00000 0.00370 0.00277 2.09552 A17 2.07714 -0.00152 0.00000 0.03211 0.03084 2.10798 A18 1.79926 -0.00674 0.00000 -0.00958 -0.00926 1.79001 A19 2.00777 -0.00072 0.00000 0.00516 0.00336 2.01113 A20 1.83256 0.00495 0.00000 -0.02019 -0.02020 1.81236 A21 1.49914 0.00067 0.00000 -0.05452 -0.05423 1.44492 A22 1.95052 0.00243 0.00000 -0.00532 -0.00533 1.94519 A23 1.90661 -0.00033 0.00000 0.00170 0.00169 1.90830 A24 1.89957 0.00004 0.00000 0.00781 0.00778 1.90735 A25 1.88639 -0.00089 0.00000 0.00504 0.00506 1.89144 A26 1.94164 -0.00147 0.00000 -0.01181 -0.01180 1.92984 A27 1.87744 0.00014 0.00000 0.00302 0.00300 1.88043 A28 1.86421 -0.00223 0.00000 -0.01537 -0.01537 1.84885 A29 1.87239 0.00075 0.00000 0.01260 0.00980 1.88219 A30 2.09737 -0.00053 0.00000 0.02494 0.02189 2.11926 A31 2.20689 -0.00031 0.00000 0.02254 0.01962 2.22651 A32 1.87570 -0.00001 0.00000 -0.00239 -0.00248 1.87322 A33 2.29161 0.00064 0.00000 0.00457 0.00433 2.29595 A34 2.11548 -0.00060 0.00000 -0.00124 -0.00147 2.11401 A35 1.90303 -0.00072 0.00000 -0.00802 -0.00874 1.89428 A36 2.13213 -0.00056 0.00000 0.00172 0.00210 2.13424 A37 1.88572 0.00095 0.00000 0.00281 0.00192 1.88764 A38 2.26533 -0.00038 0.00000 -0.00453 -0.00414 2.26120 A39 1.93848 -0.00147 0.00000 0.01153 0.01148 1.94996 A40 1.70080 0.00178 0.00000 -0.02987 -0.02962 1.67118 A41 1.55311 0.00035 0.00000 -0.02516 -0.02493 1.52818 A42 1.86969 -0.00104 0.00000 -0.00299 -0.00339 1.86630 A43 2.21124 0.00083 0.00000 0.00779 0.00767 2.21891 A44 2.07570 -0.00004 0.00000 0.01890 0.01828 2.09398 D1 0.56324 0.00012 0.00000 -0.05240 -0.05257 0.51067 D2 -3.00216 -0.00000 0.00000 0.04789 0.04806 -2.95409 D3 2.66875 0.00013 0.00000 -0.05175 -0.05191 2.61684 D4 -0.89664 0.00001 0.00000 0.04855 0.04872 -0.84793 D5 -1.53637 0.00008 0.00000 -0.05539 -0.05556 -1.59193 D6 1.18142 -0.00003 0.00000 0.04490 0.04507 1.22649 D7 -3.02677 0.00149 0.00000 0.00728 0.00723 -3.01954 D8 -0.11166 0.00118 0.00000 0.04523 0.04525 -0.06641 D9 0.54858 0.00124 0.00000 -0.09696 -0.09698 0.45159 D10 -2.81950 0.00093 0.00000 -0.05901 -0.05896 -2.87845 D11 0.00586 0.00185 0.00000 0.05324 0.05321 0.05907 D12 2.89996 0.00037 0.00000 0.05594 0.05591 2.95588 D13 -2.90863 0.00201 0.00000 0.01437 0.01440 -2.89423 D14 -0.01452 0.00054 0.00000 0.01707 0.01710 0.00257 D15 3.03011 -0.00039 0.00000 -0.00900 -0.00936 3.02074 D16 -0.61226 0.00037 0.00000 0.08301 0.08363 -0.52863 D17 1.00345 -0.00306 0.00000 0.02196 0.02169 1.02515 D18 0.13730 0.00099 0.00000 -0.01283 -0.01320 0.12411 D19 2.77812 0.00175 0.00000 0.07917 0.07980 2.85791 D20 -1.88935 -0.00168 0.00000 0.01812 0.01786 -1.87149 D21 -2.78630 0.00191 0.00000 -0.08792 -0.08805 -2.87435 D22 1.41027 0.00170 0.00000 -0.09198 -0.09211 1.31817 D23 -0.63501 0.00170 0.00000 -0.10099 -0.10114 -0.73615 D24 0.83713 0.00145 0.00000 -0.18388 -0.18371 0.65342 D25 -1.24948 0.00125 0.00000 -0.18794 -0.18777 -1.43725 D26 2.98842 0.00124 0.00000 -0.19695 -0.19680 2.79161 D27 -0.77701 -0.00148 0.00000 -0.11350 -0.11352 -0.89052 D28 -2.86362 -0.00168 0.00000 -0.11756 -0.11757 -2.98120 D29 1.37428 -0.00168 0.00000 -0.12656 -0.12660 1.24767 D30 -0.86659 0.00302 0.00000 0.07437 0.07432 -0.79227 D31 1.08171 0.00227 0.00000 0.06051 0.05996 1.14167 D32 -3.12363 0.00237 0.00000 0.07451 0.07458 -3.04905 D33 -3.07120 0.00095 0.00000 0.08477 0.08512 -2.98608 D34 -1.12290 0.00019 0.00000 0.07090 0.07076 -1.05215 D35 0.95495 0.00030 0.00000 0.08491 0.08538 1.04032 D36 1.20772 0.00130 0.00000 0.09462 0.09470 1.30242 D37 -3.12717 0.00054 0.00000 0.08075 0.08033 -3.04683 D38 -1.04932 0.00065 0.00000 0.09476 0.09495 -0.95436 D39 1.87001 -0.00139 0.00000 -0.06038 -0.06035 1.80966 D40 -2.31468 -0.00089 0.00000 -0.05824 -0.05823 -2.37291 D41 -0.25724 -0.00211 0.00000 -0.05827 -0.05831 -0.31555 D42 -0.10866 -0.00015 0.00000 0.08283 0.08320 -0.02546 D43 3.00224 0.00107 0.00000 0.11921 0.11965 3.12189 D44 -2.80028 0.00009 0.00000 -0.04046 -0.04062 -2.84090 D45 0.31062 0.00131 0.00000 -0.00409 -0.00417 0.30645 D46 1.84043 0.00088 0.00000 -0.12432 -0.12450 1.71593 D47 0.00241 -0.00004 0.00000 -0.09334 -0.09353 -0.09112 D48 -2.60538 0.00056 0.00000 -0.14436 -0.14440 -2.74978 D49 -1.78756 0.00058 0.00000 0.00952 0.00972 -1.77784 D50 2.65761 -0.00034 0.00000 0.04050 0.04069 2.69829 D51 0.04981 0.00027 0.00000 -0.01052 -0.01018 0.03963 D52 0.17817 0.00028 0.00000 -0.03866 -0.03834 0.13982 D53 -2.93647 -0.00081 0.00000 -0.07074 -0.07034 -3.00680 D54 2.96454 0.00033 0.00000 -0.00561 -0.00530 2.95924 D55 -0.17723 -0.00038 0.00000 -0.01989 -0.01955 -0.19678 D56 -1.89725 0.00154 0.00000 0.07349 0.07324 -1.82401 D57 0.10657 0.00036 0.00000 0.07320 0.07315 0.17972 D58 2.76324 0.00015 0.00000 0.11624 0.11648 2.87972 D59 1.24415 0.00076 0.00000 0.05775 0.05761 1.30176 D60 -3.03522 -0.00042 0.00000 0.05746 0.05752 -2.97769 D61 -0.37855 -0.00063 0.00000 0.10050 0.10085 -0.27770 Item Value Threshold Converged? Maximum Force 0.013278 0.000450 NO RMS Force 0.002157 0.000300 NO Maximum Displacement 0.508550 0.001800 NO RMS Displacement 0.114712 0.001200 NO Predicted change in Energy=-2.323727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028938 0.047361 -0.017956 2 6 0 -0.003960 0.098615 1.482027 3 6 0 1.168504 0.040942 2.214378 4 6 0 1.201240 -0.054891 3.612730 5 6 0 0.064426 -0.169863 4.400768 6 6 0 0.194268 -0.424417 5.882375 7 8 0 -1.039443 -0.854516 6.446659 8 1 0 -0.950817 -1.811262 6.583012 9 1 0 0.501037 0.504873 6.386367 10 1 0 0.976572 -1.170737 6.053760 11 1 0 -0.875463 0.274560 4.088226 12 1 0 2.162277 -0.272078 4.079517 13 1 0 2.101311 -0.108755 1.672609 14 1 0 -0.894666 0.489303 1.964439 15 1 0 0.814116 -0.525446 -0.413448 16 1 0 -0.949679 -0.411378 -0.392716 17 1 0 0.016325 1.064804 -0.432906 18 6 0 -0.921937 -2.107077 2.212103 19 6 0 0.218830 -2.922208 1.761791 20 8 0 0.917150 -3.341317 2.914683 21 6 0 0.175005 -2.988148 4.032616 22 8 0 0.446789 -3.387423 5.140150 23 6 0 -0.905226 -2.082018 3.599619 24 1 0 -1.738136 -1.880706 4.258819 25 8 0 0.590577 -3.234800 0.662291 26 1 0 -1.757130 -1.897716 1.559465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501067 0.000000 3 C 2.533224 1.383596 0.000000 4 C 3.834799 2.452747 1.402015 0.000000 5 C 4.425046 2.931861 2.458400 1.388008 0.000000 6 C 5.923370 4.435755 3.823598 2.510345 1.508912 7 O 6.604980 5.160258 4.856859 3.700164 2.423416 8 H 6.919329 5.528491 5.196840 4.066787 2.913262 9 H 6.442480 4.946981 4.250439 2.914906 2.142078 10 H 6.273799 4.844939 4.030615 2.693364 2.136853 11 H 4.198686 2.753680 2.782748 2.155767 1.085628 12 H 4.657548 3.402492 2.136424 1.090253 2.124766 13 H 2.724031 2.124027 1.089060 2.139416 3.405215 14 H 2.207870 1.085686 2.126068 2.721366 2.700011 15 H 1.093280 2.156740 2.711431 4.072027 4.885198 16 H 1.094828 2.160818 3.389429 4.560387 4.905531 17 H 1.099738 2.144971 3.063319 4.361756 4.989101 18 C 3.226796 2.498153 2.997321 3.268196 3.084796 19 C 3.470912 3.041919 3.144356 3.551424 3.816208 20 O 4.580239 3.838499 3.463132 3.371731 3.604679 21 C 5.065870 4.008196 3.669934 3.135834 2.844380 22 O 6.215313 5.073213 4.564504 3.742722 3.323489 23 C 4.288238 3.170431 3.275089 2.923459 2.288756 24 H 4.992956 3.825657 4.039929 3.520080 2.489250 25 O 3.408683 3.483834 3.670621 4.380619 4.862807 26 H 3.042734 2.657994 3.570243 4.045226 3.791642 6 7 8 9 10 6 C 0.000000 7 O 1.423181 0.000000 8 H 1.930143 0.970469 0.000000 9 H 1.100770 2.055396 2.740626 0.000000 10 H 1.094699 2.078144 2.098859 1.773254 0.000000 11 H 2.202695 2.619906 3.252735 2.688726 3.063044 12 H 2.673307 4.024129 4.281114 2.947020 2.472068 13 H 4.632342 5.762990 6.027111 5.015668 4.646216 14 H 4.167839 4.681571 5.160132 4.636990 4.793726 15 H 6.327070 7.113722 7.329309 6.884552 6.501352 16 H 6.378523 6.854304 7.114805 6.992857 6.770828 17 H 6.490934 7.219893 7.643967 6.859370 6.927954 18 C 4.189052 4.417487 4.381003 5.125584 4.386274 19 C 4.818587 5.273196 5.083940 5.762918 4.697107 20 O 4.223513 4.742077 4.391698 5.197972 3.816904 21 C 3.161439 3.443091 3.026063 4.224646 2.833816 22 O 3.064974 3.214260 2.553318 4.087293 2.455412 23 C 3.027789 3.103291 2.996000 4.054077 3.224035 24 H 2.913915 2.515529 2.454906 3.902736 3.330992 25 O 5.941768 6.463872 6.281504 6.837998 5.785956 26 H 4.966500 5.048565 5.088579 5.845574 5.310396 11 12 13 14 15 11 H 0.000000 12 H 3.086545 0.000000 13 H 3.852703 2.413212 0.000000 14 H 2.134703 3.794490 3.068993 0.000000 15 H 4.874399 4.697709 2.486391 3.099032 0.000000 16 H 4.533747 5.450187 3.696713 2.523971 1.767600 17 H 4.675512 5.172458 3.187099 2.628378 1.779253 18 C 3.032194 4.045594 3.663929 2.608308 3.522635 19 C 4.102330 4.021446 3.386327 3.594349 3.290973 20 O 4.203003 3.511041 3.659842 4.342728 4.360757 21 C 3.428096 3.365782 4.191800 4.184999 5.122582 22 O 4.032991 3.711229 5.050836 5.187835 6.258458 23 C 2.406883 3.593851 4.080000 3.047231 4.635058 24 H 2.327763 4.222921 4.956778 3.404786 5.493706 25 O 5.118782 4.788048 3.615968 4.215505 2.923660 26 H 3.448297 4.935090 4.254497 2.570157 3.519491 16 17 18 19 20 16 H 0.000000 17 H 1.764622 0.000000 18 C 3.108255 4.235238 0.000000 19 C 3.508786 4.555653 1.472606 0.000000 20 O 4.796715 5.606402 2.323619 1.411546 0.000000 21 C 5.242921 6.032619 2.300834 2.272205 1.387545 22 O 6.435803 7.146088 3.476515 3.417850 2.275098 23 C 4.328020 5.197404 1.387843 2.312365 2.318626 24 H 4.941394 5.810891 2.215056 3.339100 3.315212 25 O 3.384840 4.473904 2.441593 1.202003 2.278435 26 H 2.583058 3.986378 1.080424 2.234935 3.327517 21 22 23 24 25 21 C 0.000000 22 O 1.208271 0.000000 23 C 1.474943 2.430074 0.000000 24 H 2.222095 2.796576 1.081116 0.000000 25 O 3.404795 4.482766 3.492024 4.493495 0.000000 26 H 3.322448 4.460694 2.218544 2.699475 2.846831 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.204873 -1.506475 -0.403473 2 6 0 -1.713586 -1.576224 -0.247272 3 6 0 -1.084574 -1.499961 0.982714 4 6 0 0.306974 -1.421198 1.134493 5 6 0 1.191957 -1.343400 0.068042 6 6 0 2.660385 -1.104720 0.320167 7 8 0 3.335504 -0.711368 -0.869342 8 1 0 3.477787 0.245404 -0.790900 9 1 0 3.122198 -2.032780 0.690473 10 1 0 2.774486 -0.342212 1.097296 11 1 0 0.955321 -1.806078 -0.885121 12 1 0 0.692077 -1.187135 2.127248 13 1 0 -1.702694 -1.321187 1.861360 14 1 0 -1.161790 -1.994142 -1.083681 15 1 0 -3.663276 -0.908748 0.388896 16 1 0 -3.491814 -1.065072 -1.363409 17 1 0 -3.637151 -2.517182 -0.371367 18 6 0 -0.874409 0.597484 -1.148128 19 6 0 -1.409585 1.445240 -0.069488 20 8 0 -0.315326 1.866150 0.716575 21 6 0 0.857251 1.481181 0.082427 22 8 0 1.942911 1.872677 0.440185 23 6 0 0.505945 0.555155 -1.010512 24 1 0 1.231645 0.325670 -1.778306 25 8 0 -2.532375 1.780585 0.198274 26 1 0 -1.455413 0.376610 -2.031850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0070085 0.5967983 0.4438308 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 927.7351062736 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.06D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.008507 -0.000679 0.014282 Ang= 1.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.103667131 A.U. after 14 cycles NFock= 14 Conv=0.55D-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 0.000143624 0.000887369 0.000177690 2 6 0.008827204 0.002404569 -0.002654700 3 6 -0.006293376 0.000664471 -0.011645401 4 6 -0.006373699 -0.003971627 0.009872242 5 6 0.012391476 0.006239908 0.002914148 6 6 -0.002078160 0.001270098 -0.000451107 7 8 0.000743290 -0.001320792 0.002858191 8 1 -0.000682146 -0.000671910 -0.000993502 9 1 -0.001841220 -0.000220869 0.000525005 10 1 0.001907345 0.001392897 0.001137473 11 1 0.000031502 -0.000883885 -0.000636296 12 1 -0.000236623 -0.000076321 -0.000535153 13 1 -0.000020159 -0.000596023 0.000080745 14 1 -0.002205217 -0.003553082 0.000833053 15 1 0.000311504 0.000083447 -0.000123777 16 1 -0.000296446 0.000226364 0.000100407 17 1 -0.000142295 -0.000136963 -0.000600463 18 6 -0.001451618 0.000669180 0.009790983 19 6 0.002580689 0.002251681 -0.001062465 20 8 -0.001504700 -0.001599264 0.000367748 21 6 0.002816365 0.003581908 0.000504554 22 8 0.000034186 -0.000316917 0.000768210 23 6 -0.006875964 -0.009644988 -0.010948626 24 1 0.000467460 0.001476371 -0.000156918 25 8 -0.000981729 -0.000377525 0.000575707 26 1 0.000728706 0.002221903 -0.000697748 ------------------------------------------------------------------- Cartesian Forces: Max 0.012391476 RMS 0.003720805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013789942 RMS 0.002402010 Search for a saddle point. Step number 22 out of a maximum of 141 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 --- -0.05352 -0.00331 0.00520 0.00981 0.01299 Eigenvalues --- 0.01520 0.01697 0.02067 0.02148 0.02250 Eigenvalues --- 0.02666 0.02934 0.03392 0.03868 0.04407 Eigenvalues --- 0.04583 0.05342 0.05431 0.06073 0.06463 Eigenvalues --- 0.07089 0.07107 0.07280 0.07640 0.08055 Eigenvalues --- 0.10685 0.12247 0.13737 0.14040 0.15212 Eigenvalues --- 0.15394 0.15760 0.15924 0.15997 0.16029 Eigenvalues --- 0.16130 0.16518 0.16764 0.19260 0.22268 Eigenvalues --- 0.23289 0.24075 0.24661 0.25050 0.25117 Eigenvalues --- 0.31205 0.31981 0.32321 0.32972 0.33403 Eigenvalues --- 0.33739 0.34335 0.34435 0.34436 0.34898 Eigenvalues --- 0.34948 0.34976 0.35212 0.35260 0.35632 Eigenvalues --- 0.35788 0.37631 0.41137 0.42047 0.44522 Eigenvalues --- 0.46257 0.47382 0.49107 0.53550 0.53887 Eigenvalues --- 1.03054 1.03343 Eigenvectors required to have negative eigenvalues: R13 D41 D39 D40 D9 1 -0.38114 -0.35036 -0.33771 -0.33503 0.22679 D48 D10 D45 D50 D16 1 0.17822 0.17616 0.16846 -0.14514 -0.14477 RFO step: Lambda0=9.534378134D-04 Lambda=-6.72246952D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09006460 RMS(Int)= 0.02937754 Iteration 2 RMS(Cart)= 0.02830552 RMS(Int)= 0.00290444 Iteration 3 RMS(Cart)= 0.00277213 RMS(Int)= 0.00054422 Iteration 4 RMS(Cart)= 0.00001464 RMS(Int)= 0.00054415 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83660 0.00041 0.00000 -0.00083 -0.00083 2.83578 R2 2.06600 0.00024 0.00000 0.00214 0.00214 2.06814 R3 2.06893 0.00012 0.00000 0.00100 0.00100 2.06993 R4 2.07820 0.00009 0.00000 0.00023 0.00023 2.07844 R5 2.61462 -0.00442 0.00000 -0.01736 -0.01736 2.59726 R6 2.05165 0.00090 0.00000 0.00327 0.00327 2.05492 R7 2.64942 0.01379 0.00000 0.04463 0.04463 2.69405 R8 2.05803 0.00002 0.00000 0.00069 0.00069 2.05872 R9 2.62296 -0.00294 0.00000 -0.02807 -0.02807 2.59489 R10 2.06028 -0.00042 0.00000 0.00079 0.00079 2.06107 R11 2.85143 0.00278 0.00000 0.01869 0.01869 2.87012 R12 2.05154 -0.00021 0.00000 -0.00100 -0.00100 2.05054 R13 4.32512 0.00352 0.00000 0.20147 0.20147 4.52659 R14 2.68942 0.00129 0.00000 -0.00074 -0.00074 2.68869 R15 2.08015 -0.00046 0.00000 -0.00453 -0.00453 2.07562 R16 2.06868 0.00059 0.00000 0.00125 0.00125 2.06993 R17 1.83392 0.00046 0.00000 0.00379 0.00379 1.83771 R18 2.78282 0.00055 0.00000 0.00320 0.00323 2.78605 R19 2.62264 -0.00854 0.00000 -0.03354 -0.03312 2.58952 R20 2.04171 0.00029 0.00000 0.00074 0.00074 2.04244 R21 2.66744 -0.00006 0.00000 0.00381 0.00340 2.67083 R22 2.27146 -0.00073 0.00000 -0.00183 -0.00183 2.26962 R23 2.62208 -0.00079 0.00000 -0.00695 -0.00721 2.61487 R24 2.28330 0.00082 0.00000 0.00431 0.00431 2.28761 R25 2.78724 0.00024 0.00000 -0.00230 -0.00209 2.78515 R26 2.04301 -0.00018 0.00000 -0.00118 -0.00118 2.04184 A1 1.94609 0.00000 0.00000 -0.00035 -0.00035 1.94574 A2 1.95019 -0.00039 0.00000 -0.00128 -0.00127 1.94891 A3 1.92279 0.00087 0.00000 0.00501 0.00501 1.92780 A4 1.88089 0.00025 0.00000 0.00297 0.00297 1.88386 A5 1.89283 -0.00037 0.00000 -0.00239 -0.00239 1.89044 A6 1.86827 -0.00039 0.00000 -0.00422 -0.00422 1.86406 A7 2.14314 -0.00013 0.00000 0.01579 0.01389 2.15703 A8 2.02935 -0.00045 0.00000 0.00741 0.00548 2.03483 A9 2.06579 0.00091 0.00000 0.00859 0.00666 2.07245 A10 2.15383 0.00939 0.00000 0.03649 0.03625 2.19008 A11 2.05809 -0.00493 0.00000 -0.01199 -0.01222 2.04587 A12 2.05643 -0.00432 0.00000 -0.01824 -0.01848 2.03795 A13 2.15652 0.01053 0.00000 0.02722 0.02717 2.18369 A14 2.05017 -0.00576 0.00000 -0.01187 -0.01193 2.03824 A15 2.05147 -0.00433 0.00000 -0.01153 -0.01158 2.03989 A16 2.09552 0.00055 0.00000 0.01976 0.01915 2.11466 A17 2.10798 -0.00013 0.00000 0.01202 0.00949 2.11747 A18 1.79001 -0.00061 0.00000 -0.01824 -0.01803 1.77197 A19 2.01113 -0.00017 0.00000 0.00015 -0.00057 2.01055 A20 1.81236 0.00178 0.00000 0.01477 0.01480 1.82716 A21 1.44492 -0.00201 0.00000 -0.08259 -0.08250 1.36241 A22 1.94519 0.00249 0.00000 0.03088 0.03080 1.97599 A23 1.90830 0.00024 0.00000 0.00741 0.00752 1.91582 A24 1.90735 -0.00025 0.00000 0.00064 0.00059 1.90793 A25 1.89144 -0.00119 0.00000 -0.02491 -0.02506 1.86638 A26 1.92984 -0.00101 0.00000 -0.00669 -0.00692 1.92292 A27 1.88043 -0.00037 0.00000 -0.00866 -0.00878 1.87166 A28 1.84885 0.00052 0.00000 -0.02511 -0.02511 1.82374 A29 1.88219 0.00043 0.00000 0.00315 0.00345 1.88565 A30 2.11926 -0.00019 0.00000 0.00347 0.00180 2.12105 A31 2.22651 0.00000 0.00000 0.01775 0.01637 2.24288 A32 1.87322 -0.00032 0.00000 -0.00194 -0.00220 1.87102 A33 2.29595 -0.00020 0.00000 0.00118 0.00029 2.29624 A34 2.11401 0.00053 0.00000 0.00043 -0.00044 2.11357 A35 1.89428 -0.00086 0.00000 -0.00552 -0.00534 1.88894 A36 2.13424 0.00051 0.00000 0.00174 0.00085 2.13509 A37 1.88764 -0.00083 0.00000 0.00302 0.00318 1.89082 A38 2.26120 0.00032 0.00000 -0.00393 -0.00480 2.25639 A39 1.94996 -0.00314 0.00000 -0.02568 -0.02580 1.92416 A40 1.67118 -0.00085 0.00000 -0.03496 -0.03520 1.63598 A41 1.52818 0.00118 0.00000 -0.02006 -0.01943 1.50875 A42 1.86630 0.00201 0.00000 0.00582 0.00519 1.87149 A43 2.21891 -0.00048 0.00000 0.01033 0.00869 2.22760 A44 2.09398 -0.00029 0.00000 0.02360 0.02206 2.11604 D1 0.51067 -0.00065 0.00000 -0.05577 -0.05582 0.45485 D2 -2.95409 0.00067 0.00000 0.05668 0.05674 -2.89736 D3 2.61684 -0.00060 0.00000 -0.05309 -0.05315 2.56369 D4 -0.84793 0.00072 0.00000 0.05935 0.05941 -0.78852 D5 -1.59193 -0.00077 0.00000 -0.05590 -0.05595 -1.64788 D6 1.22649 0.00055 0.00000 0.05655 0.05661 1.28310 D7 -3.01954 -0.00187 0.00000 0.00103 0.00108 -3.01847 D8 -0.06641 -0.00155 0.00000 0.03820 0.03833 -0.02808 D9 0.45159 -0.00298 0.00000 -0.11346 -0.11359 0.33800 D10 -2.87845 -0.00265 0.00000 -0.07630 -0.07634 -2.95480 D11 0.05907 -0.00232 0.00000 0.01542 0.01539 0.07446 D12 2.95588 -0.00100 0.00000 0.03185 0.03182 2.98770 D13 -2.89423 -0.00259 0.00000 -0.02233 -0.02231 -2.91654 D14 0.00257 -0.00126 0.00000 -0.00590 -0.00587 -0.00330 D15 3.02074 0.00063 0.00000 -0.01748 -0.01777 3.00297 D16 -0.52863 0.00132 0.00000 0.07327 0.07361 -0.45502 D17 1.02515 -0.00145 0.00000 -0.03269 -0.03274 0.99240 D18 0.12411 -0.00051 0.00000 -0.03388 -0.03418 0.08993 D19 2.85791 0.00017 0.00000 0.05686 0.05720 2.91512 D20 -1.87149 -0.00259 0.00000 -0.04910 -0.04915 -1.92064 D21 -2.87435 0.00116 0.00000 -0.05365 -0.05382 -2.92817 D22 1.31817 0.00092 0.00000 -0.04691 -0.04715 1.27102 D23 -0.73615 0.00137 0.00000 -0.04111 -0.04123 -0.77739 D24 0.65342 0.00052 0.00000 -0.14194 -0.14184 0.51157 D25 -1.43725 0.00027 0.00000 -0.13520 -0.13517 -1.57242 D26 2.79161 0.00073 0.00000 -0.12940 -0.12926 2.66236 D27 -0.89052 0.00200 0.00000 -0.05552 -0.05543 -0.94595 D28 -2.98120 0.00175 0.00000 -0.04878 -0.04875 -3.02995 D29 1.24767 0.00221 0.00000 -0.04299 -0.04284 1.20483 D30 -0.79227 -0.00021 0.00000 0.12348 0.12244 -0.66983 D31 1.14167 0.00080 0.00000 0.10702 0.10668 1.24835 D32 -3.04905 0.00061 0.00000 0.12861 0.12798 -2.92107 D33 -2.98608 -0.00135 0.00000 0.10304 0.10270 -2.88338 D34 -1.05215 -0.00033 0.00000 0.08659 0.08695 -0.96519 D35 1.04032 -0.00052 0.00000 0.10817 0.10824 1.14856 D36 1.30242 -0.00070 0.00000 0.12090 0.12117 1.42359 D37 -3.04683 0.00032 0.00000 0.10445 0.10542 -2.94141 D38 -0.95436 0.00013 0.00000 0.12603 0.12671 -0.82765 D39 1.80966 -0.00087 0.00000 -0.38171 -0.38157 1.42809 D40 -2.37291 0.00019 0.00000 -0.36973 -0.37002 -2.74294 D41 -0.31555 -0.00155 0.00000 -0.39902 -0.39886 -0.71441 D42 -0.02546 -0.00025 0.00000 0.00141 0.00149 -0.02397 D43 3.12189 -0.00070 0.00000 0.07103 0.07091 -3.09038 D44 -2.84090 -0.00093 0.00000 -0.07138 -0.07098 -2.91187 D45 0.30645 -0.00138 0.00000 -0.00176 -0.00155 0.30490 D46 1.71593 -0.00003 0.00000 -0.03713 -0.03726 1.67867 D47 -0.09112 0.00127 0.00000 0.01082 0.01081 -0.08031 D48 -2.74978 -0.00145 0.00000 -0.08146 -0.08164 -2.83142 D49 -1.77784 0.00067 0.00000 0.03772 0.03801 -1.73983 D50 2.69829 0.00197 0.00000 0.08567 0.08608 2.78438 D51 0.03963 -0.00075 0.00000 -0.00660 -0.00637 0.03327 D52 0.13982 -0.00104 0.00000 -0.01430 -0.01434 0.12548 D53 -3.00680 -0.00065 0.00000 -0.07516 -0.07499 -3.08179 D54 2.95924 0.00156 0.00000 -0.03416 -0.03428 2.92497 D55 -0.19678 0.00209 0.00000 0.02137 0.02131 -0.17547 D56 -1.82401 0.00131 0.00000 0.02058 0.02048 -1.80353 D57 0.17972 -0.00188 0.00000 -0.01892 -0.01905 0.16067 D58 2.87972 0.00047 0.00000 0.06153 0.06223 2.94195 D59 1.30176 0.00189 0.00000 0.08154 0.08124 1.38300 D60 -2.97769 -0.00131 0.00000 0.04204 0.04170 -2.93599 D61 -0.27770 0.00105 0.00000 0.12249 0.12299 -0.15471 Item Value Threshold Converged? Maximum Force 0.013790 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.381874 0.001800 NO RMS Displacement 0.097385 0.001200 NO Predicted change in Energy=-5.436693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063528 0.085922 -0.056012 2 6 0 -0.035494 0.135762 1.443527 3 6 0 1.119100 0.060831 2.185351 4 6 0 1.184954 -0.038584 3.605985 5 6 0 0.101047 -0.157698 4.440559 6 6 0 0.277573 -0.435936 5.923187 7 8 0 -0.934502 -0.798914 6.573922 8 1 0 -1.040115 -1.746179 6.380933 9 1 0 0.654543 0.463926 6.427727 10 1 0 1.028506 -1.221994 6.057434 11 1 0 -0.875376 0.219288 4.154341 12 1 0 2.165530 -0.238310 4.039748 13 1 0 2.053905 -0.067085 1.640719 14 1 0 -0.955904 0.437538 1.937744 15 1 0 0.801314 -0.452880 -0.455362 16 1 0 -0.968715 -0.406549 -0.427388 17 1 0 -0.060450 1.103042 -0.474524 18 6 0 -0.875800 -2.143769 2.207033 19 6 0 0.287478 -2.966671 1.828588 20 8 0 0.900276 -3.400010 3.026186 21 6 0 0.090951 -3.028883 4.085412 22 8 0 0.253786 -3.457487 5.205775 23 6 0 -0.955620 -2.125407 3.574899 24 1 0 -1.806875 -1.854024 4.182501 25 8 0 0.767361 -3.223563 0.757983 26 1 0 -1.630914 -1.866664 1.485110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500630 0.000000 3 C 2.534354 1.374411 0.000000 4 C 3.870973 2.489200 1.425630 0.000000 5 C 4.506172 3.014459 2.483979 1.373155 0.000000 6 C 6.011615 4.526831 3.863465 2.520050 1.518803 7 O 6.745188 5.291766 4.920976 3.725432 2.456575 8 H 6.763474 5.378562 5.052761 3.945522 2.755099 9 H 6.534324 5.042429 4.286729 2.914803 2.154439 10 H 6.346449 4.925823 4.080058 2.726635 2.146437 11 H 4.289983 2.839170 2.807127 2.147592 1.085100 12 H 4.674300 3.424150 2.150184 1.090674 2.104575 13 H 2.717688 2.108464 1.089425 2.148990 3.414816 14 H 2.212472 1.087415 2.123407 2.755539 2.781283 15 H 1.094413 2.156972 2.708921 4.100410 4.954548 16 H 1.095359 2.159937 3.376955 4.587133 4.990314 17 H 1.099862 2.148296 3.090708 4.416435 5.076770 18 C 3.279128 2.546628 2.973274 3.261223 3.144415 19 C 3.604615 3.142876 3.159849 3.540945 3.840244 20 O 4.751903 3.985242 3.568236 3.422921 3.626541 21 C 5.184329 4.124381 3.770100 3.220027 2.893083 22 O 6.351602 5.210531 4.717022 3.887840 3.390795 23 C 4.343882 3.240718 3.318876 2.989623 2.395368 24 H 4.976710 3.820866 4.026985 3.546721 2.565986 25 O 3.507941 3.521308 3.598381 4.292970 4.837858 26 H 2.940127 2.560625 3.430474 3.971033 3.828177 6 7 8 9 10 6 C 0.000000 7 O 1.422791 0.000000 8 H 1.913784 0.972477 0.000000 9 H 1.098371 2.034995 2.785430 0.000000 10 H 1.095359 2.073442 2.158382 1.766152 0.000000 11 H 2.210752 2.625758 2.974544 2.751142 3.053494 12 H 2.674094 4.043082 4.246289 2.911813 2.516250 13 H 4.650907 5.814004 5.904400 5.015539 4.678956 14 H 4.262415 4.798273 4.951529 4.770134 4.864543 15 H 6.400038 7.248699 7.197111 6.945429 6.561986 16 H 6.471778 7.012380 6.939232 7.098260 6.834235 17 H 6.588886 7.352687 7.488330 6.968554 7.018411 18 C 4.249325 4.569661 4.196012 5.191943 4.393363 19 C 4.813570 5.358227 4.896523 5.749418 4.634237 20 O 4.191194 4.766398 4.213621 5.153723 3.734790 21 C 3.183648 3.495282 2.862525 4.243087 2.834206 22 O 3.105643 3.217432 2.446170 4.126894 2.514546 23 C 3.144763 3.279355 2.832804 4.175631 3.303920 24 H 3.063639 2.755573 2.330805 4.058634 3.457487 25 O 5.889830 6.526900 6.088284 6.764340 5.670861 26 H 5.038436 5.246055 4.932813 5.923211 5.328627 11 12 13 14 15 11 H 0.000000 12 H 3.077277 0.000000 13 H 3.870528 2.407721 0.000000 14 H 2.228771 3.823420 3.066238 0.000000 15 H 4.951006 4.702461 2.472120 3.099615 0.000000 16 H 4.625216 5.459589 3.678116 2.511274 1.770857 17 H 4.782417 5.208922 3.211534 2.657775 1.778736 18 C 3.062033 4.029802 3.635450 2.596551 3.572137 19 C 4.112382 3.982495 3.400464 3.625817 3.435055 20 O 4.186286 3.553100 3.789296 4.399646 4.562515 21 C 3.389566 3.477537 4.312999 4.210042 5.268685 22 O 3.987380 3.921414 5.238786 5.226337 6.432412 23 C 2.416565 3.676791 4.127345 3.041210 4.703952 24 H 2.273127 4.290794 4.955747 3.318787 5.502330 25 O 5.107549 4.651516 3.521047 4.214871 3.024903 26 H 3.470854 4.857026 4.103729 2.443330 3.417594 16 17 18 19 20 16 H 0.000000 17 H 1.762394 0.000000 18 C 3.157015 4.289210 0.000000 19 C 3.636163 4.689131 1.474314 0.000000 20 O 4.937724 5.784068 2.324564 1.413345 0.000000 21 C 5.325871 6.155384 2.290490 2.266219 1.383728 22 O 6.521907 7.291294 3.463275 3.412832 2.274173 23 C 4.355795 5.255667 1.370316 2.302741 2.317337 24 H 4.903956 5.786374 2.203027 3.341437 3.325027 25 O 3.514916 4.574260 2.442474 1.201032 2.278935 26 H 2.495615 3.889174 1.080814 2.237906 3.336614 21 22 23 24 25 21 C 0.000000 22 O 1.210549 0.000000 23 C 1.473840 2.428345 0.000000 24 H 2.234158 2.804373 1.080493 0.000000 25 O 3.401062 4.483452 3.479889 4.497739 0.000000 26 H 3.328235 4.463874 2.211377 2.703154 2.849845 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.315169 -1.449907 -0.453688 2 6 0 -1.827527 -1.564113 -0.293167 3 6 0 -1.186087 -1.494027 0.920360 4 6 0 0.226511 -1.454836 1.108654 5 6 0 1.156551 -1.397865 0.100024 6 6 0 2.629343 -1.180131 0.400425 7 8 0 3.398604 -0.874662 -0.756840 8 1 0 3.258638 0.077309 -0.897805 9 1 0 3.057957 -2.091830 0.838048 10 1 0 2.733390 -0.383011 1.144457 11 1 0 0.939373 -1.785179 -0.890058 12 1 0 0.582131 -1.250873 2.119348 13 1 0 -1.803442 -1.320401 1.801027 14 1 0 -1.269474 -1.908855 -1.160462 15 1 0 -3.763247 -0.873869 0.361877 16 1 0 -3.583876 -0.963440 -1.397593 17 1 0 -3.778033 -2.447541 -0.467121 18 6 0 -0.891448 0.659503 -1.108396 19 6 0 -1.331748 1.525480 0.000577 20 8 0 -0.173456 1.920870 0.707378 21 6 0 0.934108 1.484977 0.001685 22 8 0 2.054378 1.868294 0.253664 23 6 0 0.475941 0.579888 -1.067474 24 1 0 1.142210 0.262224 -1.856549 25 8 0 -2.427220 1.839940 0.379439 26 1 0 -1.556920 0.396123 -1.918296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9813200 0.5873114 0.4310553 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 921.1207819192 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.09D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999834 0.000300 -0.001757 0.018149 Ang= 2.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.105766714 A.U. after 15 cycles NFock= 15 Conv=0.66D-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 0.001267949 0.001345458 0.000160545 2 6 0.007920455 0.002704985 0.003004661 3 6 -0.003838629 0.002557779 -0.004677054 4 6 -0.004258333 -0.004479942 0.001894181 5 6 0.008867851 0.010000011 0.007255475 6 6 -0.001264830 0.002574701 -0.000107342 7 8 0.001399028 -0.002291891 -0.005875168 8 1 -0.000321593 -0.001225593 0.003890383 9 1 -0.001924144 0.000645147 -0.000071967 10 1 0.002714024 0.000603918 0.000765425 11 1 -0.000004694 0.000111483 -0.000820283 12 1 0.000219994 -0.000272770 -0.001717338 13 1 0.000177149 -0.000987489 0.000498735 14 1 -0.000596248 -0.001480267 0.000083055 15 1 -0.000213618 0.000374907 0.000167174 16 1 -0.000237211 -0.000042390 0.000097439 17 1 -0.000304852 -0.000224829 -0.000302391 18 6 -0.007863085 -0.005152191 0.003938774 19 6 0.010053819 0.008648148 0.000257714 20 8 -0.002669841 -0.001777846 -0.002049037 21 6 -0.001306203 -0.003256357 0.004088260 22 8 0.000624898 0.004577333 -0.001657526 23 6 -0.005769049 -0.010818012 -0.009997988 24 1 0.000416922 0.000975712 0.000245485 25 8 -0.003583668 -0.003121101 0.000410591 26 1 0.000493910 0.000011097 0.000518198 ------------------------------------------------------------------- Cartesian Forces: Max 0.010818012 RMS 0.003769182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013913018 RMS 0.002832936 Search for a saddle point. Step number 23 out of a maximum of 141 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 --- -0.05205 0.00205 0.00523 0.00992 0.01305 Eigenvalues --- 0.01555 0.01676 0.02070 0.02151 0.02254 Eigenvalues --- 0.02675 0.02949 0.03468 0.03851 0.04453 Eigenvalues --- 0.04584 0.05364 0.05413 0.06078 0.06579 Eigenvalues --- 0.07099 0.07108 0.07279 0.07616 0.08042 Eigenvalues --- 0.10689 0.12248 0.13566 0.14040 0.15081 Eigenvalues --- 0.15365 0.15752 0.15929 0.15996 0.16028 Eigenvalues --- 0.16129 0.16528 0.16774 0.19247 0.22262 Eigenvalues --- 0.23314 0.24074 0.24670 0.24979 0.25063 Eigenvalues --- 0.31177 0.31983 0.32331 0.32964 0.33403 Eigenvalues --- 0.33739 0.34336 0.34435 0.34436 0.34899 Eigenvalues --- 0.34949 0.34977 0.35211 0.35266 0.35632 Eigenvalues --- 0.35788 0.37804 0.41134 0.42048 0.44529 Eigenvalues --- 0.46265 0.47450 0.49093 0.53550 0.53876 Eigenvalues --- 1.03063 1.03344 Eigenvectors required to have negative eigenvalues: R13 D9 D41 D48 D40 1 -0.44969 0.26261 -0.21245 0.20833 -0.20552 D39 D10 D50 D16 D45 1 -0.20549 0.19854 -0.17282 -0.17034 0.16911 RFO step: Lambda0=4.488207226D-03 Lambda=-5.59124647D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05410855 RMS(Int)= 0.00162250 Iteration 2 RMS(Cart)= 0.00195157 RMS(Int)= 0.00030531 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00030531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83578 -0.00018 0.00000 0.00320 0.00320 2.83898 R2 2.06814 -0.00042 0.00000 -0.00082 -0.00082 2.06732 R3 2.06993 0.00018 0.00000 0.00087 0.00087 2.07079 R4 2.07844 -0.00009 0.00000 -0.00124 -0.00124 2.07719 R5 2.59726 -0.00817 0.00000 0.00737 0.00737 2.60463 R6 2.05492 0.00013 0.00000 0.00126 0.00126 2.05618 R7 2.69405 0.00107 0.00000 -0.02122 -0.02122 2.67283 R8 2.05872 0.00002 0.00000 -0.00023 -0.00023 2.05849 R9 2.59489 0.00054 0.00000 0.01328 0.01328 2.60817 R10 2.06107 -0.00044 0.00000 -0.00123 -0.00123 2.05985 R11 2.87012 -0.00135 0.00000 0.00345 0.00345 2.87357 R12 2.05054 0.00026 0.00000 0.00217 0.00217 2.05271 R13 4.52659 0.01391 0.00000 0.01927 0.01927 4.54586 R14 2.68869 -0.00093 0.00000 -0.00669 -0.00669 2.68200 R15 2.07562 -0.00017 0.00000 -0.00153 -0.00153 2.07409 R16 2.06993 0.00152 0.00000 0.00503 0.00503 2.07496 R17 1.83771 0.00046 0.00000 0.00209 0.00209 1.83980 R18 2.78605 0.00120 0.00000 0.00653 0.00662 2.79267 R19 2.58952 -0.00471 0.00000 0.01801 0.01812 2.60764 R20 2.04244 -0.00069 0.00000 -0.00072 -0.00072 2.04172 R21 2.67083 -0.00091 0.00000 -0.00413 -0.00418 2.66666 R22 2.26962 -0.00113 0.00000 -0.00187 -0.00187 2.26775 R23 2.61487 0.00084 0.00000 0.00601 0.00588 2.62075 R24 2.28761 -0.00307 0.00000 -0.00319 -0.00319 2.28441 R25 2.78515 -0.00121 0.00000 0.00092 0.00089 2.78604 R26 2.04184 0.00005 0.00000 0.00040 0.00040 2.04223 A1 1.94574 -0.00002 0.00000 0.00053 0.00053 1.94627 A2 1.94891 -0.00037 0.00000 -0.00080 -0.00080 1.94811 A3 1.92780 0.00057 0.00000 0.00038 0.00038 1.92818 A4 1.88386 0.00019 0.00000 0.00093 0.00094 1.88479 A5 1.89044 -0.00014 0.00000 -0.00024 -0.00024 1.89020 A6 1.86406 -0.00023 0.00000 -0.00084 -0.00084 1.86322 A7 2.15703 -0.00071 0.00000 -0.00432 -0.00608 2.15095 A8 2.03483 -0.00004 0.00000 -0.00697 -0.00879 2.02605 A9 2.07245 0.00075 0.00000 -0.00875 -0.01056 2.06189 A10 2.19008 0.00412 0.00000 -0.02427 -0.02430 2.16579 A11 2.04587 -0.00137 0.00000 0.01421 0.01418 2.06005 A12 2.03795 -0.00250 0.00000 0.00850 0.00848 2.04643 A13 2.18369 0.01201 0.00000 -0.01016 -0.01016 2.17352 A14 2.03824 -0.00672 0.00000 -0.00352 -0.00352 2.03472 A15 2.03989 -0.00455 0.00000 0.01250 0.01249 2.05238 A16 2.11466 -0.00322 0.00000 -0.00266 -0.00295 2.11171 A17 2.11747 0.00193 0.00000 -0.00703 -0.00714 2.11033 A18 1.77197 0.00818 0.00000 -0.00112 -0.00120 1.77078 A19 2.01055 0.00075 0.00000 -0.00031 -0.00055 2.01000 A20 1.82716 -0.00487 0.00000 0.03172 0.03172 1.85888 A21 1.36241 -0.00126 0.00000 0.00124 0.00128 1.36369 A22 1.97599 -0.00011 0.00000 0.00913 0.00899 1.98498 A23 1.91582 -0.00166 0.00000 -0.01687 -0.01684 1.89898 A24 1.90793 0.00171 0.00000 0.01364 0.01352 1.92145 A25 1.86638 0.00095 0.00000 -0.01205 -0.01205 1.85433 A26 1.92292 -0.00079 0.00000 0.00621 0.00598 1.92891 A27 1.87166 -0.00015 0.00000 -0.00141 -0.00132 1.87034 A28 1.82374 0.00427 0.00000 0.01798 0.01798 1.84172 A29 1.88565 -0.00015 0.00000 -0.00468 -0.00486 1.88078 A30 2.12105 0.00086 0.00000 -0.00577 -0.00655 2.11450 A31 2.24288 -0.00037 0.00000 -0.00476 -0.00553 2.23735 A32 1.87102 -0.00040 0.00000 0.00112 0.00102 1.87204 A33 2.29624 -0.00045 0.00000 -0.00407 -0.00454 2.29169 A34 2.11357 0.00110 0.00000 0.00609 0.00562 2.11919 A35 1.88894 -0.00015 0.00000 0.00761 0.00767 1.89661 A36 2.13509 0.00201 0.00000 0.00008 -0.00014 2.13495 A37 1.89082 -0.00099 0.00000 -0.00286 -0.00300 1.88782 A38 2.25639 -0.00100 0.00000 0.00421 0.00399 2.26039 A39 1.92416 0.00583 0.00000 0.00440 0.00441 1.92857 A40 1.63598 -0.00481 0.00000 -0.01112 -0.01116 1.62483 A41 1.50875 -0.00127 0.00000 0.02540 0.02544 1.53419 A42 1.87149 0.00172 0.00000 0.00157 0.00167 1.87316 A43 2.22760 -0.00130 0.00000 -0.00791 -0.00820 2.21940 A44 2.11604 -0.00049 0.00000 -0.00245 -0.00253 2.11351 D1 0.45485 -0.00012 0.00000 0.06983 0.06976 0.52461 D2 -2.89736 -0.00001 0.00000 -0.04162 -0.04155 -2.93890 D3 2.56369 -0.00015 0.00000 0.07084 0.07076 2.63445 D4 -0.78852 -0.00005 0.00000 -0.04062 -0.04054 -0.82906 D5 -1.64788 -0.00030 0.00000 0.06952 0.06945 -1.57844 D6 1.28310 -0.00020 0.00000 -0.04193 -0.04186 1.24124 D7 -3.01847 -0.00240 0.00000 -0.03415 -0.03400 -3.05247 D8 -0.02808 -0.00064 0.00000 -0.04581 -0.04568 -0.07376 D9 0.33800 -0.00241 0.00000 0.07935 0.07922 0.41722 D10 -2.95480 -0.00065 0.00000 0.06769 0.06754 -2.88725 D11 0.07446 0.00040 0.00000 0.01763 0.01763 0.09209 D12 2.98770 0.00349 0.00000 0.01313 0.01316 3.00086 D13 -2.91654 -0.00143 0.00000 0.02879 0.02875 -2.88779 D14 -0.00330 0.00165 0.00000 0.02428 0.02428 0.02098 D15 3.00297 0.00464 0.00000 0.01498 0.01490 3.01787 D16 -0.45502 0.00267 0.00000 -0.02314 -0.02311 -0.47814 D17 0.99240 0.00623 0.00000 -0.02325 -0.02324 0.96917 D18 0.08993 0.00180 0.00000 0.02138 0.02133 0.11125 D19 2.91512 -0.00017 0.00000 -0.01674 -0.01669 2.89843 D20 -1.92064 0.00340 0.00000 -0.01685 -0.01681 -1.93745 D21 -2.92817 -0.00037 0.00000 0.05024 0.05017 -2.87801 D22 1.27102 -0.00035 0.00000 0.07128 0.07124 1.34226 D23 -0.77739 -0.00020 0.00000 0.07479 0.07484 -0.70255 D24 0.51157 0.00122 0.00000 0.08728 0.08722 0.59880 D25 -1.57242 0.00125 0.00000 0.10832 0.10830 -1.46412 D26 2.66236 0.00139 0.00000 0.11183 0.11190 2.77426 D27 -0.94595 0.00465 0.00000 0.07187 0.07185 -0.87410 D28 -3.02995 0.00467 0.00000 0.09292 0.09292 -2.93702 D29 1.20483 0.00482 0.00000 0.09643 0.09652 1.30135 D30 -0.66983 -0.00191 0.00000 0.02792 0.02799 -0.64184 D31 1.24835 -0.00086 0.00000 0.02589 0.02603 1.27438 D32 -2.92107 -0.00124 0.00000 0.02479 0.02475 -2.89632 D33 -2.88338 -0.00001 0.00000 0.01716 0.01716 -2.86622 D34 -0.96519 0.00104 0.00000 0.01513 0.01519 -0.95000 D35 1.14856 0.00067 0.00000 0.01403 0.01392 1.16248 D36 1.42359 -0.00111 0.00000 0.02097 0.02095 1.44454 D37 -2.94141 -0.00006 0.00000 0.01894 0.01898 -2.92243 D38 -0.82765 -0.00044 0.00000 0.01784 0.01771 -0.80994 D39 1.42809 0.00299 0.00000 -0.10288 -0.10285 1.32524 D40 -2.74294 0.00150 0.00000 -0.12659 -0.12658 -2.86951 D41 -0.71441 0.00144 0.00000 -0.13177 -0.13180 -0.84621 D42 -0.02397 0.00183 0.00000 0.01959 0.01959 -0.00438 D43 -3.09038 -0.00235 0.00000 -0.03063 -0.03052 -3.12089 D44 -2.91187 0.00064 0.00000 0.07632 0.07621 -2.83566 D45 0.30490 -0.00354 0.00000 0.02611 0.02611 0.33101 D46 1.67867 -0.00404 0.00000 -0.01926 -0.01927 1.65940 D47 -0.08031 -0.00159 0.00000 -0.00904 -0.00904 -0.08935 D48 -2.83142 -0.00145 0.00000 0.01513 0.01500 -2.81641 D49 -1.73983 -0.00250 0.00000 -0.08138 -0.08130 -1.82113 D50 2.78438 -0.00005 0.00000 -0.07116 -0.07107 2.71331 D51 0.03327 0.00009 0.00000 -0.04699 -0.04703 -0.01376 D52 0.12548 -0.00145 0.00000 -0.02242 -0.02253 0.10296 D53 -3.08179 0.00212 0.00000 0.02095 0.02108 -3.06071 D54 2.92497 0.00119 0.00000 0.05079 0.05076 2.97572 D55 -0.17547 0.00064 0.00000 0.01720 0.01726 -0.15821 D56 -1.80353 -0.00413 0.00000 -0.00647 -0.00645 -1.80997 D57 0.16067 0.00068 0.00000 -0.00550 -0.00545 0.15521 D58 2.94195 0.00029 0.00000 -0.02936 -0.02935 2.91260 D59 1.38300 -0.00482 0.00000 -0.04298 -0.04299 1.34001 D60 -2.93599 -0.00000 0.00000 -0.04202 -0.04200 -2.97799 D61 -0.15471 -0.00040 0.00000 -0.06587 -0.06590 -0.22061 Item Value Threshold Converged? Maximum Force 0.013913 0.000450 NO RMS Force 0.002833 0.000300 NO Maximum Displacement 0.171183 0.001800 NO RMS Displacement 0.053830 0.001200 NO Predicted change in Energy=-6.979899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099835 0.096698 -0.020088 2 6 0 -0.041639 0.117984 1.480956 3 6 0 1.135801 0.035143 2.192651 4 6 0 1.205471 -0.050683 3.602726 5 6 0 0.110287 -0.166801 4.434586 6 6 0 0.281909 -0.413339 5.925247 7 8 0 -0.905806 -0.840924 6.573922 8 1 0 -1.015959 -1.775934 6.325970 9 1 0 0.573676 0.528064 6.408233 10 1 0 1.094492 -1.131408 6.097699 11 1 0 -0.858441 0.226530 4.139988 12 1 0 2.188205 -0.247103 4.031452 13 1 0 2.059877 -0.120259 1.637208 14 1 0 -0.921553 0.508134 1.988361 15 1 0 0.720933 -0.488506 -0.445131 16 1 0 -1.042280 -0.329854 -0.381566 17 1 0 -0.039625 1.118109 -0.421764 18 6 0 -0.849148 -2.150682 2.163135 19 6 0 0.326274 -2.981083 1.827329 20 8 0 0.886501 -3.425204 3.043964 21 6 0 0.056813 -3.033428 4.083895 22 8 0 0.210580 -3.426516 5.216670 23 6 0 -0.965728 -2.122497 3.537816 24 1 0 -1.840787 -1.856355 4.113455 25 8 0 0.817503 -3.268134 0.770732 26 1 0 -1.604490 -1.926252 1.423931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502322 0.000000 3 C 2.535113 1.378310 0.000000 4 C 3.853613 2.466910 1.414402 0.000000 5 C 4.467404 2.971214 2.473607 1.380182 0.000000 6 C 5.979371 4.487618 3.855197 2.525587 1.520627 7 O 6.708926 5.254007 4.912351 3.729608 2.462447 8 H 6.679706 5.292484 4.999439 3.915009 2.726733 9 H 6.477885 4.982453 4.281365 2.933425 2.143093 10 H 6.353108 4.915902 4.075776 2.721245 2.159878 11 H 4.230670 2.783775 2.793878 2.150635 1.086246 12 H 4.665651 3.407422 2.137383 1.090023 2.118184 13 H 2.730945 2.120742 1.089304 2.144321 3.410042 14 H 2.208702 1.088083 2.120886 2.728128 2.739388 15 H 1.093978 2.158508 2.721069 4.100197 4.928288 16 H 1.095817 2.161210 3.391732 4.583111 4.954827 17 H 1.099204 2.149557 3.064247 4.371826 5.025694 18 C 3.221591 2.502856 2.952749 3.271679 3.164774 19 C 3.614866 3.139993 3.144267 3.537269 3.842476 20 O 4.771275 3.982289 3.572239 3.435310 3.626780 21 C 5.163807 4.088567 3.762598 3.232291 2.888493 22 O 6.319259 5.155838 4.688690 3.871805 3.353723 23 C 4.281738 3.178737 3.298682 3.001789 2.405567 24 H 4.891983 3.750333 4.015884 3.577846 2.600847 25 O 3.576171 3.564876 3.610375 4.303801 4.852035 26 H 2.905427 2.573841 3.456472 4.020049 3.885894 6 7 8 9 10 6 C 0.000000 7 O 1.419251 0.000000 8 H 1.923982 0.973580 0.000000 9 H 1.097562 2.022485 2.800377 0.000000 10 H 1.098023 2.076622 2.218451 1.766785 0.000000 11 H 2.212912 2.658145 2.968701 2.699410 3.080677 12 H 2.692221 4.048416 4.227150 2.976017 2.499516 13 H 4.651274 5.803945 5.846923 5.039027 4.674438 14 H 4.218590 4.779913 4.903134 4.665980 4.862015 15 H 6.385931 7.213708 7.107888 6.929913 6.584945 16 H 6.444869 6.975573 6.861696 7.031977 6.869436 17 H 6.537069 7.316263 7.406795 6.882815 6.989274 18 C 4.295480 4.601491 4.182996 5.217372 4.505270 19 C 4.836136 5.350556 4.846828 5.775812 4.716727 20 O 4.211729 4.727735 4.136546 5.200433 3.824926 21 C 3.210313 3.454554 2.785503 4.284147 2.958017 22 O 3.096192 3.126298 2.336528 4.146127 2.612477 23 C 3.190243 3.296053 2.810059 4.199349 3.432167 24 H 3.141771 2.821203 2.362632 4.096472 3.616439 25 O 5.916565 6.522128 6.037293 6.800881 5.746207 26 H 5.109722 5.309285 4.939529 5.967523 5.455308 11 12 13 14 15 11 H 0.000000 12 H 3.085151 0.000000 13 H 3.860149 2.401034 0.000000 14 H 2.170895 3.796735 3.067102 0.000000 15 H 4.901941 4.717092 2.502901 3.100474 0.000000 16 H 4.559365 5.469699 3.707122 2.516615 1.771478 17 H 4.719635 5.163154 3.190742 2.637910 1.777698 18 C 3.091792 4.042244 3.586314 2.665538 3.468578 19 C 4.128041 3.974870 3.350499 3.709129 3.395994 20 O 4.193001 3.573499 3.778681 4.455839 4.563484 21 C 3.386467 3.508445 4.299429 4.229789 5.237343 22 O 3.955603 3.927392 5.211889 5.213940 6.399091 23 C 2.427355 3.702442 4.095797 3.053355 4.623702 24 H 2.303067 4.339261 4.935687 3.309353 5.405009 25 O 5.135499 4.651639 3.493335 4.332105 3.035453 26 H 3.545142 4.899310 4.090805 2.590602 3.311812 16 17 18 19 20 16 H 0.000000 17 H 1.761684 0.000000 18 C 3.134999 4.245236 0.000000 19 C 3.712300 4.689956 1.477819 0.000000 20 O 5.003563 5.788841 2.326531 1.411133 0.000000 21 C 5.334572 6.127440 2.299853 2.273200 1.386841 22 O 6.519143 7.246252 3.474889 3.420443 2.275418 23 C 4.310566 5.199756 1.379903 2.309156 2.317691 24 H 4.813837 5.714878 2.207651 3.344777 3.323131 25 O 3.663342 4.625564 2.442378 1.200042 2.279696 26 H 2.474750 3.888898 1.080431 2.236794 3.328122 21 22 23 24 25 21 C 0.000000 22 O 1.208860 0.000000 23 C 1.474309 2.429551 0.000000 24 H 2.233217 2.809020 1.080703 0.000000 25 O 3.407460 4.489968 3.485563 4.498157 0.000000 26 H 3.325834 4.464318 2.216988 2.700789 2.844883 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.267118 -1.498116 -0.487923 2 6 0 -1.778522 -1.570853 -0.298814 3 6 0 -1.168559 -1.486503 0.934299 4 6 0 0.232443 -1.448763 1.124828 5 6 0 1.159470 -1.386748 0.104203 6 6 0 2.637846 -1.188967 0.400167 7 8 0 3.402009 -0.811406 -0.734636 8 1 0 3.199251 0.129017 -0.884142 9 1 0 3.058682 -2.139938 0.751155 10 1 0 2.765947 -0.459227 1.210552 11 1 0 0.935257 -1.791267 -0.878662 12 1 0 0.581699 -1.245384 2.137156 13 1 0 -1.795575 -1.290822 1.803289 14 1 0 -1.211827 -1.998388 -1.123433 15 1 0 -3.739493 -0.879929 0.281164 16 1 0 -3.529855 -1.080523 -1.466390 17 1 0 -3.710001 -2.503149 -0.443057 18 6 0 -0.945720 0.653594 -1.087842 19 6 0 -1.350798 1.521640 0.037483 20 8 0 -0.171479 1.935249 0.692791 21 6 0 0.920991 1.488497 -0.035392 22 8 0 2.050026 1.844882 0.208768 23 6 0 0.431906 0.574458 -1.083684 24 1 0 1.070701 0.268531 -1.899937 25 8 0 -2.434515 1.856695 0.429144 26 1 0 -1.624748 0.438285 -1.900181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9779715 0.5905660 0.4326863 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 921.4974499465 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.13D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 0.000358 -0.001552 -0.003823 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.105512180 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 0.000298165 -0.000218423 0.000323512 2 6 0.010297256 0.006175553 -0.002069207 3 6 -0.006536869 0.002267886 -0.008125731 4 6 -0.005657911 -0.005843570 0.008048366 5 6 0.011409316 0.008961351 0.006470170 6 6 -0.001294683 0.001595285 -0.000755575 7 8 -0.001274623 -0.001353153 -0.005907922 8 1 0.002209964 -0.001050047 0.003602891 9 1 -0.001017737 0.000716125 0.000655497 10 1 0.001409392 0.000835698 -0.000912373 11 1 0.000418871 -0.000993997 -0.000342185 12 1 -0.000279492 -0.000692243 0.000057802 13 1 -0.000249147 -0.000840586 -0.000029577 14 1 -0.001787076 -0.005110129 0.000570186 15 1 0.000091167 0.000094025 0.000038039 16 1 0.000067188 0.000141634 0.000017246 17 1 -0.000160388 0.000189984 -0.000169197 18 6 -0.005894359 -0.002206933 0.010806236 19 6 0.003626258 0.004524815 0.002493361 20 8 -0.000832639 -0.001072550 -0.001658176 21 6 0.000139715 0.002861890 0.000575922 22 8 -0.000057910 0.001387122 -0.000029936 23 6 -0.004846559 -0.011905998 -0.013667652 24 1 0.000463323 0.001198070 0.000412087 25 8 -0.001152296 -0.001526665 -0.000442113 26 1 0.000611077 0.001864856 0.000038330 ------------------------------------------------------------------- Cartesian Forces: Max 0.013667652 RMS 0.004111785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015832704 RMS 0.003012867 Search for a saddle point. Step number 24 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02281 0.00272 0.00556 0.00874 0.01228 Eigenvalues --- 0.01351 0.01689 0.02017 0.02113 0.02232 Eigenvalues --- 0.02514 0.02733 0.03357 0.03835 0.04525 Eigenvalues --- 0.04581 0.05304 0.05479 0.06037 0.06176 Eigenvalues --- 0.07049 0.07107 0.07279 0.07635 0.08020 Eigenvalues --- 0.10705 0.12244 0.13711 0.14028 0.15205 Eigenvalues --- 0.15387 0.15750 0.15914 0.15996 0.16028 Eigenvalues --- 0.16115 0.16554 0.16744 0.19236 0.22267 Eigenvalues --- 0.23285 0.24071 0.24664 0.25043 0.25105 Eigenvalues --- 0.31271 0.31979 0.32318 0.32962 0.33404 Eigenvalues --- 0.33739 0.34335 0.34435 0.34437 0.34905 Eigenvalues --- 0.34949 0.34978 0.35229 0.35261 0.35633 Eigenvalues --- 0.35790 0.37775 0.41139 0.42049 0.44554 Eigenvalues --- 0.46268 0.47409 0.49333 0.53550 0.54051 Eigenvalues --- 1.03062 1.03344 Eigenvectors required to have negative eigenvalues: R13 D48 D9 D46 D16 1 -0.55699 0.28378 0.23151 0.20073 -0.18709 D58 D42 D10 D52 D45 1 -0.17760 -0.16678 0.16142 0.14793 0.14049 RFO step: Lambda0=6.581290299D-03 Lambda=-6.83014648D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10275832 RMS(Int)= 0.00638667 Iteration 2 RMS(Cart)= 0.00969158 RMS(Int)= 0.00058786 Iteration 3 RMS(Cart)= 0.00002358 RMS(Int)= 0.00058773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83898 -0.00022 0.00000 0.00171 0.00171 2.84069 R2 2.06732 0.00000 0.00000 0.00034 0.00034 2.06765 R3 2.07079 -0.00012 0.00000 -0.00210 -0.00210 2.06869 R4 2.07719 0.00023 0.00000 0.00037 0.00037 2.07757 R5 2.60463 -0.00678 0.00000 0.01780 0.01780 2.62243 R6 2.05618 -0.00012 0.00000 -0.00172 -0.00172 2.05446 R7 2.67283 0.00948 0.00000 -0.01245 -0.01245 2.66038 R8 2.05849 -0.00008 0.00000 -0.00056 -0.00056 2.05793 R9 2.60817 -0.00263 0.00000 0.01275 0.01275 2.62092 R10 2.05985 -0.00010 0.00000 0.00039 0.00039 2.06024 R11 2.87357 -0.00337 0.00000 -0.01227 -0.01227 2.86130 R12 2.05271 -0.00064 0.00000 0.00006 0.00006 2.05277 R13 4.54586 0.00806 0.00000 -0.24033 -0.24033 4.30553 R14 2.68200 -0.00111 0.00000 -0.00407 -0.00407 2.67793 R15 2.07409 0.00063 0.00000 0.00426 0.00426 2.07835 R16 2.07496 0.00035 0.00000 -0.00110 -0.00110 2.07387 R17 1.83980 -0.00016 0.00000 -0.00258 -0.00258 1.83722 R18 2.79267 0.00018 0.00000 0.00116 0.00138 2.79406 R19 2.60764 -0.01135 0.00000 0.00978 0.01019 2.61783 R20 2.04172 -0.00007 0.00000 0.00174 0.00174 2.04346 R21 2.66666 -0.00158 0.00000 -0.00636 -0.00666 2.66000 R22 2.26775 0.00028 0.00000 0.00159 0.00159 2.26934 R23 2.62075 -0.00020 0.00000 0.00262 0.00226 2.62301 R24 2.28441 -0.00049 0.00000 -0.00161 -0.00161 2.28281 R25 2.78604 -0.00224 0.00000 0.00049 0.00051 2.78655 R26 2.04223 0.00014 0.00000 0.00073 0.00073 2.04296 A1 1.94627 -0.00006 0.00000 0.00017 0.00016 1.94643 A2 1.94811 0.00002 0.00000 0.00374 0.00375 1.95185 A3 1.92818 0.00012 0.00000 -0.00786 -0.00786 1.92032 A4 1.88479 0.00009 0.00000 -0.00165 -0.00165 1.88314 A5 1.89020 -0.00001 0.00000 0.00022 0.00021 1.89041 A6 1.86322 -0.00016 0.00000 0.00564 0.00565 1.86887 A7 2.15095 -0.00110 0.00000 -0.01350 -0.01406 2.13690 A8 2.02605 0.00012 0.00000 -0.00253 -0.00310 2.02295 A9 2.06189 0.00146 0.00000 -0.00092 -0.00152 2.06037 A10 2.16579 0.01050 0.00000 0.00556 0.00537 2.17116 A11 2.06005 -0.00560 0.00000 -0.00917 -0.00935 2.05070 A12 2.04643 -0.00472 0.00000 -0.00142 -0.00161 2.04482 A13 2.17352 0.01583 0.00000 0.00312 0.00312 2.17665 A14 2.03472 -0.00737 0.00000 0.00648 0.00648 2.04120 A15 2.05238 -0.00773 0.00000 -0.00976 -0.00976 2.04262 A16 2.11171 -0.00357 0.00000 -0.01576 -0.01680 2.09491 A17 2.11033 0.00246 0.00000 -0.01146 -0.01295 2.09738 A18 1.77078 0.00632 0.00000 0.01028 0.01068 1.78146 A19 2.01000 0.00079 0.00000 -0.00245 -0.00442 2.00558 A20 1.85888 -0.00243 0.00000 0.02658 0.02683 1.88571 A21 1.36369 -0.00251 0.00000 0.05265 0.05268 1.41637 A22 1.98498 -0.00079 0.00000 -0.00767 -0.00771 1.97727 A23 1.89898 -0.00069 0.00000 -0.00336 -0.00334 1.89563 A24 1.92145 0.00029 0.00000 -0.01240 -0.01245 1.90900 A25 1.85433 0.00129 0.00000 0.01504 0.01503 1.86936 A26 1.92891 -0.00014 0.00000 0.00392 0.00380 1.93271 A27 1.87034 0.00010 0.00000 0.00622 0.00615 1.87648 A28 1.84172 0.00030 0.00000 -0.00335 -0.00335 1.83837 A29 1.88078 0.00015 0.00000 -0.00515 -0.00755 1.87323 A30 2.11450 0.00075 0.00000 -0.01197 -0.01581 2.09869 A31 2.23735 -0.00051 0.00000 -0.02555 -0.02862 2.20873 A32 1.87204 0.00012 0.00000 0.00498 0.00493 1.87697 A33 2.29169 -0.00027 0.00000 -0.00149 -0.00147 2.29022 A34 2.11919 0.00018 0.00000 -0.00355 -0.00352 2.11566 A35 1.89661 -0.00212 0.00000 -0.00190 -0.00282 1.89379 A36 2.13495 0.00119 0.00000 -0.00498 -0.00482 2.13013 A37 1.88782 -0.00059 0.00000 -0.00009 -0.00041 1.88741 A38 2.26039 -0.00060 0.00000 0.00502 0.00517 2.26556 A39 1.92857 0.00132 0.00000 -0.00545 -0.00545 1.92312 A40 1.62483 -0.00372 0.00000 0.02421 0.02415 1.64897 A41 1.53419 0.00037 0.00000 0.03799 0.03834 1.57254 A42 1.87316 0.00259 0.00000 0.00299 0.00289 1.87605 A43 2.21940 -0.00156 0.00000 -0.01423 -0.01487 2.20453 A44 2.11351 -0.00036 0.00000 -0.01374 -0.01499 2.09853 D1 0.52461 -0.00109 0.00000 0.04523 0.04519 0.56979 D2 -2.93890 0.00092 0.00000 -0.01454 -0.01448 -2.95339 D3 2.63445 -0.00101 0.00000 0.04584 0.04580 2.68025 D4 -0.82906 0.00101 0.00000 -0.01393 -0.01388 -0.84293 D5 -1.57844 -0.00111 0.00000 0.05016 0.05011 -1.52833 D6 1.24124 0.00090 0.00000 -0.00961 -0.00957 1.23167 D7 -3.05247 -0.00206 0.00000 0.01115 0.01112 -3.04135 D8 -0.07376 -0.00129 0.00000 -0.02633 -0.02626 -0.10002 D9 0.41722 -0.00387 0.00000 0.07241 0.07234 0.48956 D10 -2.88725 -0.00310 0.00000 0.03493 0.03496 -2.85229 D11 0.09209 -0.00233 0.00000 -0.05828 -0.05831 0.03378 D12 3.00086 0.00015 0.00000 -0.06037 -0.06040 2.94046 D13 -2.88779 -0.00300 0.00000 -0.02041 -0.02038 -2.90817 D14 0.02098 -0.00053 0.00000 -0.02249 -0.02246 -0.00148 D15 3.01787 0.00267 0.00000 0.01442 0.01420 3.03208 D16 -0.47814 0.00176 0.00000 -0.08547 -0.08518 -0.56331 D17 0.96917 0.00279 0.00000 -0.01927 -0.01934 0.94982 D18 0.11125 0.00009 0.00000 0.01453 0.01431 0.12556 D19 2.89843 -0.00082 0.00000 -0.08536 -0.08507 2.81336 D20 -1.93745 0.00020 0.00000 -0.01916 -0.01924 -1.95669 D21 -2.87801 0.00061 0.00000 0.11132 0.11138 -2.76662 D22 1.34226 -0.00005 0.00000 0.09948 0.09957 1.44183 D23 -0.70255 0.00007 0.00000 0.10102 0.10113 -0.60142 D24 0.59880 0.00108 0.00000 0.20735 0.20727 0.80607 D25 -1.46412 0.00042 0.00000 0.19550 0.19546 -1.26866 D26 2.77426 0.00054 0.00000 0.19704 0.19702 2.97128 D27 -0.87410 0.00481 0.00000 0.13653 0.13646 -0.73765 D28 -2.93702 0.00415 0.00000 0.12469 0.12465 -2.81237 D29 1.30135 0.00427 0.00000 0.12622 0.12620 1.42756 D30 -0.64184 -0.00286 0.00000 -0.04779 -0.04794 -0.68978 D31 1.27438 -0.00135 0.00000 -0.03550 -0.03580 1.23858 D32 -2.89632 -0.00165 0.00000 -0.04795 -0.04781 -2.94413 D33 -2.86622 -0.00092 0.00000 -0.04792 -0.04775 -2.91397 D34 -0.95000 0.00059 0.00000 -0.03564 -0.03561 -0.98561 D35 1.16248 0.00029 0.00000 -0.04809 -0.04762 1.11486 D36 1.44454 -0.00142 0.00000 -0.05488 -0.05504 1.38949 D37 -2.92243 0.00010 0.00000 -0.04259 -0.04291 -2.96534 D38 -0.80994 -0.00021 0.00000 -0.05504 -0.05492 -0.86486 D39 1.32524 0.00262 0.00000 0.12720 0.12720 1.45244 D40 -2.86951 0.00216 0.00000 0.12865 0.12858 -2.74094 D41 -0.84621 0.00293 0.00000 0.14637 0.14643 -0.69978 D42 -0.00438 0.00019 0.00000 -0.08451 -0.08438 -0.08876 D43 -3.12089 -0.00100 0.00000 -0.08145 -0.08140 3.08089 D44 -2.83566 -0.00083 0.00000 0.04661 0.04687 -2.78879 D45 0.33101 -0.00203 0.00000 0.04968 0.04985 0.38086 D46 1.65940 -0.00239 0.00000 0.09828 0.09784 1.75725 D47 -0.08935 0.00019 0.00000 0.07160 0.07128 -0.01807 D48 -2.81641 -0.00161 0.00000 0.13779 0.13725 -2.67917 D49 -1.82113 -0.00096 0.00000 -0.04134 -0.04071 -1.86184 D50 2.71331 0.00162 0.00000 -0.06803 -0.06728 2.64603 D51 -0.01376 -0.00018 0.00000 -0.00184 -0.00131 -0.01507 D52 0.10296 -0.00076 0.00000 0.06262 0.06278 0.16573 D53 -3.06071 0.00029 0.00000 0.05994 0.06018 -3.00053 D54 2.97572 0.00109 0.00000 -0.02496 -0.02477 2.95096 D55 -0.15821 0.00114 0.00000 -0.01939 -0.01925 -0.17746 D56 -1.80997 -0.00111 0.00000 -0.03792 -0.03805 -1.84802 D57 0.15521 -0.00056 0.00000 -0.03443 -0.03441 0.12080 D58 2.91260 0.00071 0.00000 -0.09625 -0.09593 2.81667 D59 1.34001 -0.00107 0.00000 -0.03176 -0.03190 1.30811 D60 -2.97799 -0.00052 0.00000 -0.02826 -0.02826 -3.00625 D61 -0.22061 0.00075 0.00000 -0.09009 -0.08978 -0.31038 Item Value Threshold Converged? Maximum Force 0.015833 0.000450 NO RMS Force 0.003013 0.000300 NO Maximum Displacement 0.414580 0.001800 NO RMS Displacement 0.105094 0.001200 NO Predicted change in Energy=-2.291613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030363 0.005221 -0.031413 2 6 0 -0.035172 0.036761 1.471475 3 6 0 1.133590 0.037772 2.219665 4 6 0 1.178989 -0.049667 3.624025 5 6 0 0.068196 -0.186575 4.443154 6 6 0 0.246167 -0.413296 5.929602 7 8 0 -0.886050 -1.001616 6.546151 8 1 0 -0.796572 -1.956971 6.389656 9 1 0 0.410419 0.559423 6.415850 10 1 0 1.142360 -1.023318 6.100166 11 1 0 -0.878439 0.264248 4.159179 12 1 0 2.153885 -0.232611 4.076472 13 1 0 2.073906 -0.081740 1.683506 14 1 0 -0.939637 0.422109 1.935587 15 1 0 0.821020 -0.562819 -0.418264 16 1 0 -0.944602 -0.444194 -0.432122 17 1 0 0.027628 1.028463 -0.429277 18 6 0 -0.870423 -2.001910 2.182185 19 6 0 0.226907 -2.909879 1.785229 20 8 0 0.850688 -3.361941 2.963322 21 6 0 0.080610 -2.967672 4.048759 22 8 0 0.281487 -3.387576 5.163486 23 6 0 -0.947261 -2.027487 3.565112 24 1 0 -1.827028 -1.828834 4.161180 25 8 0 0.622335 -3.247314 0.702689 26 1 0 -1.679608 -1.792873 1.496002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503226 0.000000 3 C 2.534402 1.387730 0.000000 4 C 3.850684 2.472878 1.407812 0.000000 5 C 4.479760 2.981852 2.475742 1.386931 0.000000 6 C 5.982083 4.489610 3.841174 2.513576 1.514135 7 O 6.708969 5.249244 4.886487 3.702622 2.448974 8 H 6.757766 5.361268 5.009327 3.897353 2.769656 9 H 6.486033 4.991851 4.289879 2.959050 2.136623 10 H 6.326882 4.892355 4.022969 2.660942 2.144681 11 H 4.283385 2.826057 2.803795 2.148939 1.086279 12 H 4.658565 3.413290 2.135847 1.090230 2.118177 13 H 2.715963 2.123019 1.089010 2.137176 3.413139 14 H 2.206732 1.087175 2.127601 2.749903 2.770219 15 H 1.094156 2.159554 2.723431 4.090423 4.933729 16 H 1.094703 2.163807 3.403402 4.595390 4.986024 17 H 1.099401 2.144825 3.036694 4.349397 5.021807 18 C 3.103916 2.314937 2.859682 3.176514 3.047692 19 C 3.444443 2.974863 3.114395 3.531067 3.808692 20 O 4.591565 3.815957 3.491578 3.393445 3.589588 21 C 5.049576 3.960103 3.672472 3.146678 2.808950 22 O 6.212512 5.045523 4.596213 3.783792 3.287975 23 C 4.231737 3.078366 3.225750 2.904509 2.278390 24 H 4.916259 3.731716 4.002370 3.534134 2.523568 25 O 3.397632 3.436349 3.654366 4.366808 4.864799 26 H 2.878568 2.460149 3.433517 3.967219 3.784272 6 7 8 9 10 6 C 0.000000 7 O 1.417099 0.000000 8 H 1.918824 0.972214 0.000000 9 H 1.099817 2.033384 2.791012 0.000000 10 H 1.097443 2.076974 2.171398 1.772135 0.000000 11 H 2.204133 2.701871 3.148896 2.615501 3.083648 12 H 2.665732 3.991477 4.126673 3.023191 2.396610 13 H 4.634640 5.766527 5.822713 5.057011 4.610991 14 H 4.249257 4.825677 5.051655 4.681267 4.875211 15 H 6.375595 7.183989 7.134986 6.937804 6.542572 16 H 6.472280 7.000745 6.989067 7.052520 6.881975 17 H 6.523938 7.322065 7.489324 6.871848 6.934411 18 C 4.220616 4.477168 4.208359 5.111253 4.512152 19 C 4.838297 5.248478 4.812098 5.788988 4.797483 20 O 4.225963 4.628613 4.053044 5.243175 3.923521 21 C 3.176447 3.322164 2.696435 4.260551 3.019287 22 O 3.071566 2.994613 2.170791 4.142926 2.684806 23 C 3.101724 3.153213 2.829439 4.081923 3.435312 24 H 3.070700 2.694033 2.458528 3.974101 3.636728 25 O 5.957665 6.439289 6.001656 6.868505 5.860831 26 H 5.026793 5.172990 4.975392 5.840070 5.454727 11 12 13 14 15 11 H 0.000000 12 H 3.073874 0.000000 13 H 3.868463 2.399051 0.000000 14 H 2.230028 3.818629 3.065754 0.000000 15 H 4.952290 4.699810 2.493711 3.100099 0.000000 16 H 4.646106 5.474743 3.703869 2.521220 1.769657 17 H 4.739083 5.139363 3.143828 2.625995 1.778137 18 C 3.007331 3.983113 3.550325 2.437513 3.419692 19 C 4.114913 4.016317 3.379367 3.533494 3.273689 20 O 4.191563 3.567931 3.727454 4.310515 4.389884 21 C 3.373022 3.432171 4.230397 4.122744 5.126969 22 O 3.961045 3.826392 5.123630 5.140445 6.279035 23 C 2.368480 3.619416 4.056331 2.942096 4.597755 24 H 2.298003 4.289846 4.940495 3.287472 5.439325 25 O 5.150797 4.776661 3.617999 4.174262 2.915908 26 H 3.459210 4.877388 4.129407 2.376329 3.380915 16 17 18 19 20 16 H 0.000000 17 H 1.764641 0.000000 18 C 3.044106 4.099926 0.000000 19 C 3.516914 4.522641 1.478552 0.000000 20 O 4.823417 5.609171 2.328537 1.407610 0.000000 21 C 5.243786 6.002059 2.306786 2.268989 1.388035 22 O 6.440312 7.130557 3.483550 3.412300 2.272745 23 C 4.299384 5.122927 1.385296 2.307654 2.318521 24 H 4.877943 5.716310 2.204874 3.321513 3.309901 25 O 3.405961 4.462879 2.443004 1.200883 2.275027 26 H 2.465123 3.818546 1.081353 2.228487 3.319247 21 22 23 24 25 21 C 0.000000 22 O 1.208010 0.000000 23 C 1.474579 2.431967 0.000000 24 H 2.224562 2.807157 1.081088 0.000000 25 O 3.401155 4.475999 3.484979 4.469075 0.000000 26 H 3.315885 4.454145 2.207395 2.669494 2.836140 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.258566 -1.417150 -0.408728 2 6 0 -1.761220 -1.491272 -0.298498 3 6 0 -1.105258 -1.516649 0.924149 4 6 0 0.293375 -1.469183 1.077467 5 6 0 1.198854 -1.352556 0.033397 6 6 0 2.673035 -1.168550 0.325865 7 8 0 3.390923 -0.594893 -0.752895 8 1 0 3.254892 0.364269 -0.671027 9 1 0 3.117756 -2.155103 0.522165 10 1 0 2.791368 -0.566029 1.235451 11 1 0 0.975829 -1.792591 -0.934399 12 1 0 0.674624 -1.301771 2.085050 13 1 0 -1.708436 -1.384522 1.821179 14 1 0 -1.240060 -1.887182 -1.166597 15 1 0 -3.693524 -0.840669 0.413256 16 1 0 -3.575160 -0.954090 -1.348791 17 1 0 -3.688263 -2.428853 -0.386378 18 6 0 -0.931579 0.528676 -1.066896 19 6 0 -1.385944 1.444570 0.001189 20 8 0 -0.246978 1.861365 0.715615 21 6 0 0.882865 1.438561 0.029080 22 8 0 1.990231 1.826148 0.316837 23 6 0 0.453338 0.515242 -1.037396 24 1 0 1.109356 0.302145 -1.869851 25 8 0 -2.485743 1.811492 0.314127 26 1 0 -1.559232 0.341362 -1.927297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0411313 0.5936062 0.4423158 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 930.6714499710 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.06D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999931 -0.007756 -0.000364 -0.008827 Ang= -1.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.105290056 A.U. after 14 cycles NFock= 14 Conv=0.41D-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 0.000728164 0.000111675 0.000061187 2 6 0.002814635 0.001466931 0.001966206 3 6 -0.000034562 0.001029823 0.000576171 4 6 -0.000360041 -0.002166010 -0.001897395 5 6 0.003543605 0.007390892 0.001221407 6 6 -0.001395768 -0.000736685 0.000101149 7 8 -0.000745171 0.001178688 -0.000751257 8 1 0.000762096 -0.002720161 0.000258145 9 1 -0.001250390 -0.000583386 0.000205848 10 1 0.001493312 0.001034044 0.000489966 11 1 0.000134565 -0.000001228 -0.000445811 12 1 0.000106957 -0.000340131 -0.001011405 13 1 0.000262747 -0.000389251 0.000047451 14 1 -0.000334220 -0.000879105 0.000339322 15 1 -0.000267889 0.000065609 0.000172030 16 1 -0.000220360 0.000039123 0.000096402 17 1 -0.000132037 -0.000163485 -0.000134440 18 6 -0.004103377 -0.003651786 -0.002224399 19 6 0.004206953 0.005052572 -0.002165931 20 8 -0.001368195 -0.000659208 0.001053087 21 6 -0.002554655 0.000257507 -0.002980584 22 8 0.001282474 0.000310394 0.003263318 23 6 -0.002399507 -0.005025903 0.000431835 24 1 0.001002155 0.001349470 0.001032516 25 8 -0.001050544 -0.000987633 -0.000021984 26 1 -0.000120948 -0.000982758 0.000317166 ------------------------------------------------------------------- Cartesian Forces: Max 0.007390892 RMS 0.001849852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006277244 RMS 0.001486853 Search for a saddle point. Step number 25 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01701 0.00191 0.00552 0.00681 0.01114 Eigenvalues --- 0.01350 0.01750 0.02017 0.02113 0.02231 Eigenvalues --- 0.02480 0.02729 0.03358 0.03846 0.04550 Eigenvalues --- 0.04588 0.05310 0.05550 0.06027 0.06152 Eigenvalues --- 0.07069 0.07108 0.07279 0.07653 0.08027 Eigenvalues --- 0.10736 0.12248 0.13790 0.14035 0.15234 Eigenvalues --- 0.15416 0.15759 0.15923 0.15996 0.16028 Eigenvalues --- 0.16126 0.16554 0.16748 0.19256 0.22269 Eigenvalues --- 0.23292 0.24093 0.24718 0.25041 0.25107 Eigenvalues --- 0.31395 0.31984 0.32338 0.32980 0.33405 Eigenvalues --- 0.33739 0.34336 0.34435 0.34438 0.34906 Eigenvalues --- 0.34949 0.34981 0.35229 0.35287 0.35633 Eigenvalues --- 0.35790 0.37754 0.41168 0.42050 0.44586 Eigenvalues --- 0.46275 0.47414 0.49447 0.53559 0.54074 Eigenvalues --- 1.03074 1.03344 Eigenvectors required to have negative eigenvalues: R13 D48 D9 D46 D16 1 -0.52849 0.27517 0.24799 0.18505 -0.18081 D10 D58 D42 D52 D38 1 0.17713 -0.16864 -0.15282 0.14241 -0.13761 RFO step: Lambda0=2.002778334D-03 Lambda=-4.51873865D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10490124 RMS(Int)= 0.00652204 Iteration 2 RMS(Cart)= 0.00850832 RMS(Int)= 0.00031712 Iteration 3 RMS(Cart)= 0.00007392 RMS(Int)= 0.00031462 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84069 -0.00020 0.00000 0.00250 0.00250 2.84318 R2 2.06765 -0.00030 0.00000 -0.00153 -0.00153 2.06612 R3 2.06869 0.00013 0.00000 -0.00078 -0.00078 2.06791 R4 2.07757 -0.00011 0.00000 -0.00082 -0.00082 2.07675 R5 2.62243 -0.00353 0.00000 0.01754 0.01754 2.63997 R6 2.05446 0.00011 0.00000 -0.00068 -0.00068 2.05378 R7 2.66038 -0.00313 0.00000 -0.03349 -0.03349 2.62689 R8 2.05793 0.00025 0.00000 0.00037 0.00037 2.05831 R9 2.62092 0.00180 0.00000 0.02784 0.02784 2.64876 R10 2.06024 -0.00027 0.00000 -0.00184 -0.00184 2.05840 R11 2.86130 0.00044 0.00000 0.00078 0.00078 2.86208 R12 2.05277 -0.00000 0.00000 0.00037 0.00037 2.05314 R13 4.30553 0.00628 0.00000 -0.13456 -0.13456 4.17098 R14 2.67793 0.00041 0.00000 -0.00018 -0.00018 2.67775 R15 2.07835 -0.00061 0.00000 -0.00141 -0.00141 2.07694 R16 2.07387 0.00072 0.00000 0.00290 0.00290 2.07677 R17 1.83722 0.00270 0.00000 0.00767 0.00767 1.84489 R18 2.79406 -0.00026 0.00000 0.00147 0.00160 2.79565 R19 2.61783 0.00210 0.00000 0.03607 0.03629 2.65412 R20 2.04346 -0.00030 0.00000 0.00054 0.00054 2.04400 R21 2.66000 0.00138 0.00000 0.00199 0.00184 2.66184 R22 2.26934 -0.00005 0.00000 0.00099 0.00099 2.27033 R23 2.62301 0.00037 0.00000 0.00267 0.00246 2.62547 R24 2.28281 0.00312 0.00000 0.00478 0.00478 2.28759 R25 2.78655 -0.00181 0.00000 -0.00579 -0.00580 2.78075 R26 2.04296 0.00000 0.00000 0.00081 0.00081 2.04377 A1 1.94643 -0.00006 0.00000 0.00054 0.00054 1.94698 A2 1.95185 -0.00031 0.00000 -0.00097 -0.00097 1.95088 A3 1.92032 0.00034 0.00000 -0.00284 -0.00284 1.91748 A4 1.88314 0.00013 0.00000 -0.00109 -0.00109 1.88205 A5 1.89041 0.00002 0.00000 0.00198 0.00198 1.89239 A6 1.86887 -0.00010 0.00000 0.00259 0.00258 1.87146 A7 2.13690 0.00005 0.00000 -0.01297 -0.01418 2.12272 A8 2.02295 0.00013 0.00000 -0.00857 -0.00986 2.01309 A9 2.06037 -0.00004 0.00000 -0.00859 -0.00989 2.05048 A10 2.17116 -0.00129 0.00000 -0.02667 -0.02678 2.14438 A11 2.05070 0.00081 0.00000 0.00807 0.00797 2.05867 A12 2.04482 0.00048 0.00000 0.01428 0.01416 2.05898 A13 2.17665 0.00335 0.00000 -0.00988 -0.00989 2.16675 A14 2.04120 -0.00236 0.00000 0.00059 0.00057 2.04177 A15 2.04262 -0.00079 0.00000 0.00714 0.00712 2.04973 A16 2.09491 -0.00089 0.00000 -0.00778 -0.00781 2.08710 A17 2.09738 0.00093 0.00000 -0.00526 -0.00606 2.09132 A18 1.78146 0.00529 0.00000 0.01748 0.01739 1.79885 A19 2.00558 0.00009 0.00000 -0.00060 -0.00033 2.00525 A20 1.88571 -0.00535 0.00000 -0.02588 -0.02587 1.85984 A21 1.41637 -0.00024 0.00000 0.04223 0.04231 1.45868 A22 1.97727 -0.00074 0.00000 0.00023 0.00023 1.97751 A23 1.89563 0.00020 0.00000 0.00090 0.00089 1.89652 A24 1.90900 0.00064 0.00000 -0.00637 -0.00638 1.90263 A25 1.86936 0.00035 0.00000 0.00310 0.00310 1.87246 A26 1.93271 -0.00006 0.00000 0.00569 0.00569 1.93840 A27 1.87648 -0.00039 0.00000 -0.00363 -0.00365 1.87284 A28 1.83837 -0.00015 0.00000 -0.00747 -0.00747 1.83090 A29 1.87323 0.00023 0.00000 -0.00472 -0.00494 1.86829 A30 2.09869 0.00054 0.00000 -0.00919 -0.01080 2.08789 A31 2.20873 -0.00026 0.00000 -0.02058 -0.02178 2.18695 A32 1.87697 -0.00122 0.00000 -0.00268 -0.00263 1.87434 A33 2.29022 0.00041 0.00000 0.00189 0.00134 2.29156 A34 2.11566 0.00085 0.00000 0.00197 0.00141 2.11708 A35 1.89379 0.00113 0.00000 0.01128 0.01140 1.90519 A36 2.13013 0.00058 0.00000 -0.00195 -0.00226 2.12787 A37 1.88741 -0.00047 0.00000 -0.00306 -0.00310 1.88431 A38 2.26556 -0.00010 0.00000 0.00549 0.00518 2.27074 A39 1.92312 0.00388 0.00000 0.02051 0.02046 1.94358 A40 1.64897 -0.00265 0.00000 0.00707 0.00689 1.65586 A41 1.57254 -0.00119 0.00000 0.01381 0.01394 1.58647 A42 1.87605 0.00038 0.00000 -0.00051 -0.00049 1.87556 A43 2.20453 -0.00056 0.00000 -0.00205 -0.00279 2.20174 A44 2.09853 0.00009 0.00000 -0.01897 -0.01932 2.07921 D1 0.56979 -0.00007 0.00000 0.06492 0.06481 0.63460 D2 -2.95339 0.00034 0.00000 -0.02433 -0.02423 -2.97762 D3 2.68025 -0.00017 0.00000 0.06322 0.06311 2.74336 D4 -0.84293 0.00023 0.00000 -0.02603 -0.02593 -0.86886 D5 -1.52833 -0.00028 0.00000 0.06397 0.06386 -1.46447 D6 1.23167 0.00013 0.00000 -0.02528 -0.02518 1.20650 D7 -3.04135 -0.00015 0.00000 -0.01154 -0.01146 -3.05281 D8 -0.10002 -0.00007 0.00000 -0.03559 -0.03545 -0.13547 D9 0.48956 -0.00060 0.00000 0.07955 0.07941 0.56897 D10 -2.85229 -0.00052 0.00000 0.05549 0.05542 -2.79688 D11 0.03378 -0.00021 0.00000 -0.01855 -0.01858 0.01520 D12 2.94046 0.00060 0.00000 -0.02843 -0.02843 2.91203 D13 -2.90817 -0.00032 0.00000 0.00606 0.00606 -2.90210 D14 -0.00148 0.00049 0.00000 -0.00382 -0.00379 -0.00527 D15 3.03208 -0.00003 0.00000 -0.01231 -0.01243 3.01965 D16 -0.56331 0.00031 0.00000 -0.04668 -0.04657 -0.60988 D17 0.94982 0.00322 0.00000 0.01177 0.01175 0.96157 D18 0.12556 -0.00065 0.00000 -0.00162 -0.00173 0.12384 D19 2.81336 -0.00030 0.00000 -0.03599 -0.03586 2.77750 D20 -1.95669 0.00260 0.00000 0.02245 0.02245 -1.93424 D21 -2.76662 0.00069 0.00000 0.18472 0.18462 -2.58201 D22 1.44183 0.00058 0.00000 0.18008 0.17998 1.62181 D23 -0.60142 0.00057 0.00000 0.18748 0.18737 -0.41405 D24 0.80607 0.00013 0.00000 0.21841 0.21845 1.02452 D25 -1.26866 0.00002 0.00000 0.21377 0.21381 -1.05485 D26 2.97128 0.00001 0.00000 0.22117 0.22120 -3.09071 D27 -0.73765 0.00281 0.00000 0.18199 0.18206 -0.55558 D28 -2.81237 0.00270 0.00000 0.17735 0.17742 -2.63495 D29 1.42756 0.00269 0.00000 0.18475 0.18482 1.61238 D30 -0.68978 -0.00122 0.00000 -0.09057 -0.09095 -0.78073 D31 1.23858 -0.00106 0.00000 -0.08361 -0.08376 1.15482 D32 -2.94413 -0.00121 0.00000 -0.10106 -0.10140 -3.04553 D33 -2.91397 -0.00044 0.00000 -0.07806 -0.07824 -2.99221 D34 -0.98561 -0.00028 0.00000 -0.07110 -0.07105 -1.05666 D35 1.11486 -0.00043 0.00000 -0.08855 -0.08868 1.02618 D36 1.38949 -0.00062 0.00000 -0.09031 -0.09003 1.29946 D37 -2.96534 -0.00046 0.00000 -0.08335 -0.08284 -3.04818 D38 -0.86486 -0.00061 0.00000 -0.10080 -0.10048 -0.96534 D39 1.45244 0.00058 0.00000 0.05904 0.05903 1.51147 D40 -2.74094 0.00062 0.00000 0.06237 0.06237 -2.67856 D41 -0.69978 0.00032 0.00000 0.06289 0.06290 -0.63688 D42 -0.08876 0.00168 0.00000 0.01170 0.01175 -0.07701 D43 3.08089 -0.00035 0.00000 -0.03847 -0.03852 3.04237 D44 -2.78879 0.00075 0.00000 0.08620 0.08633 -2.70245 D45 0.38086 -0.00129 0.00000 0.03603 0.03607 0.41692 D46 1.75725 -0.00294 0.00000 0.00440 0.00425 1.76150 D47 -0.01807 -0.00165 0.00000 -0.01158 -0.01167 -0.02973 D48 -2.67917 -0.00154 0.00000 0.03997 0.03984 -2.63933 D49 -1.86184 -0.00165 0.00000 -0.07203 -0.07176 -1.93360 D50 2.64603 -0.00036 0.00000 -0.08801 -0.08768 2.55835 D51 -0.01507 -0.00025 0.00000 -0.03646 -0.03617 -0.05124 D52 0.16573 -0.00091 0.00000 -0.00567 -0.00578 0.15996 D53 -3.00053 0.00088 0.00000 0.03846 0.03843 -2.96211 D54 2.95096 0.00047 0.00000 0.03424 0.03418 2.98514 D55 -0.17746 -0.00016 0.00000 -0.00151 -0.00151 -0.17897 D56 -1.84802 -0.00215 0.00000 -0.01704 -0.01697 -1.86499 D57 0.12080 0.00110 0.00000 0.00745 0.00747 0.12827 D58 2.81667 0.00078 0.00000 -0.03524 -0.03485 2.78181 D59 1.30811 -0.00286 0.00000 -0.05640 -0.05650 1.25161 D60 -3.00625 0.00039 0.00000 -0.03190 -0.03206 -3.03831 D61 -0.31038 0.00007 0.00000 -0.07460 -0.07438 -0.38477 Item Value Threshold Converged? Maximum Force 0.006277 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.473267 0.001800 NO RMS Displacement 0.104758 0.001200 NO Predicted change in Energy=-2.094586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023154 -0.045489 -0.011770 2 6 0 0.000459 -0.009968 1.492187 3 6 0 1.178837 0.014683 2.242161 4 6 0 1.191051 -0.055896 3.630405 5 6 0 0.040710 -0.175832 4.422227 6 6 0 0.179638 -0.403775 5.913063 7 8 0 -0.867839 -1.185339 6.460643 8 1 0 -0.579751 -2.110444 6.341067 9 1 0 0.159977 0.570596 6.421167 10 1 0 1.159314 -0.858556 6.115947 11 1 0 -0.878048 0.318390 4.118828 12 1 0 2.151011 -0.250403 4.106980 13 1 0 2.122281 -0.122288 1.715354 14 1 0 -0.884486 0.440856 1.933540 15 1 0 0.851531 -0.652602 -0.386751 16 1 0 -0.904978 -0.454816 -0.422252 17 1 0 0.132474 0.973815 -0.407753 18 6 0 -0.952230 -1.953738 2.196135 19 6 0 0.137355 -2.847640 1.746294 20 8 0 0.822312 -3.287946 2.895673 21 6 0 0.112607 -2.900991 4.025649 22 8 0 0.406687 -3.294499 5.132026 23 6 0 -0.945741 -1.971206 3.600511 24 1 0 -1.800864 -1.816924 4.244432 25 8 0 0.457301 -3.217652 0.648979 26 1 0 -1.829731 -1.826633 1.576634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504548 0.000000 3 C 2.533660 1.397012 0.000000 4 C 3.824857 2.447773 1.390090 0.000000 5 C 4.435948 2.935007 2.466641 1.401661 0.000000 6 C 5.937719 4.441996 3.827404 2.520814 1.514546 7 O 6.632138 5.178899 4.839889 3.677624 2.449429 8 H 6.707166 5.316040 4.940630 3.834658 2.794574 9 H 6.463820 4.965616 4.337189 3.040389 2.137087 10 H 6.284971 4.841715 3.971038 2.612124 2.141512 11 H 4.243397 2.789057 2.800874 2.158662 1.086472 12 H 4.640460 3.394087 2.119656 1.089257 2.135020 13 H 2.719410 2.136480 1.089208 2.130497 3.415109 14 H 2.201040 1.086814 2.129360 2.726531 2.725777 15 H 1.093346 2.160489 2.731955 4.075398 4.900104 16 H 1.094291 2.163974 3.414939 4.580011 4.943798 17 H 1.098969 2.143602 3.006137 4.299722 4.965765 18 C 3.076952 2.276269 2.901421 3.201966 3.017013 19 C 3.309967 2.852313 3.086010 3.529020 3.782660 20 O 4.427799 3.659283 3.385490 3.334958 3.553382 21 C 4.945973 3.845649 3.580339 3.068195 2.754802 22 O 6.096049 4.919512 4.460742 3.654948 3.219292 23 C 4.206628 3.030969 3.209781 2.869701 2.207186 24 H 4.957851 3.752960 4.030197 3.525593 2.473093 25 O 3.269204 3.347976 3.675164 4.407266 4.864527 26 H 3.021371 2.580116 3.589548 4.059385 3.784323 6 7 8 9 10 6 C 0.000000 7 O 1.417002 0.000000 8 H 1.916397 0.976275 0.000000 9 H 1.099071 2.035012 2.782371 0.000000 10 H 1.098978 2.082055 2.154588 1.770398 0.000000 11 H 2.204427 2.783056 3.305535 2.538084 3.086183 12 H 2.678016 3.940468 3.988478 3.161284 2.321478 13 H 4.633990 5.708649 5.714102 5.145426 4.564495 14 H 4.205040 4.810348 5.101793 4.609396 4.833024 15 H 6.340427 7.080032 7.031174 6.951418 6.513235 16 H 6.427691 6.921653 6.970607 7.001285 6.868213 17 H 6.469366 7.268936 7.454294 6.840870 6.853514 18 C 4.183188 4.334004 4.164584 5.045807 4.585081 19 C 4.830758 5.098896 4.708464 5.791311 4.908637 20 O 4.223282 4.470635 3.901670 5.268410 4.047921 21 C 3.130960 3.135910 2.542731 4.218135 3.104268 22 O 3.002974 2.799678 1.958781 4.081876 2.732831 23 C 3.011845 2.967155 2.768390 3.954677 3.463620 24 H 2.950205 2.486167 2.444003 3.779329 3.630935 25 O 5.975415 6.297756 5.890777 6.910672 5.995490 26 H 4.986653 5.018968 4.933845 5.759788 5.520591 11 12 13 14 15 11 H 0.000000 12 H 3.082023 0.000000 13 H 3.869479 2.395228 0.000000 14 H 2.188727 3.796831 3.066821 0.000000 15 H 4.922857 4.695108 2.512943 3.097283 0.000000 16 H 4.606515 5.467614 3.720784 2.520398 1.767966 17 H 4.684088 5.094705 3.109399 2.607663 1.778403 18 C 2.977384 4.022784 3.610814 2.409901 3.408491 19 C 4.084569 4.046392 3.371710 3.448685 3.142948 20 O 4.170490 3.529784 3.620009 4.212223 4.209537 21 C 3.369643 3.344746 4.134905 4.066824 5.007049 22 O 3.966116 3.655121 4.967881 5.084321 6.134689 23 C 2.348506 3.578763 4.047848 2.932676 4.568059 24 H 2.329577 4.253257 4.965793 3.358205 5.462481 25 O 5.130946 4.861173 3.672954 4.103069 2.794215 26 H 3.459708 4.973275 4.306093 2.482414 3.524542 16 17 18 19 20 16 H 0.000000 17 H 1.765645 0.000000 18 C 3.017440 4.065388 0.000000 19 C 3.393325 4.386737 1.479397 0.000000 20 O 4.692417 5.436093 2.327760 1.408584 0.000000 21 C 5.177169 5.888087 2.319114 2.280114 1.389338 22 O 6.374502 6.998775 3.501965 3.425698 2.274656 23 C 4.299269 5.089388 1.404500 2.319343 2.314435 24 H 4.943267 5.759240 2.221355 3.325622 3.296074 25 O 3.261380 4.334812 2.444985 1.201406 2.277237 26 H 2.594724 3.953549 1.081640 2.222761 3.302822 21 22 23 24 25 21 C 0.000000 22 O 1.210538 0.000000 23 C 1.471511 2.434277 0.000000 24 H 2.210076 2.800773 1.081514 0.000000 25 O 3.408957 4.483992 3.497670 4.470865 0.000000 26 H 3.305238 4.449384 2.213237 2.667972 2.833019 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.225579 -1.360892 -0.356844 2 6 0 -1.724941 -1.436610 -0.279278 3 6 0 -1.058004 -1.518911 0.945493 4 6 0 0.327497 -1.486574 1.053611 5 6 0 1.198748 -1.351933 -0.036090 6 6 0 2.681857 -1.169168 0.210553 7 8 0 3.319042 -0.370077 -0.770948 8 1 0 3.203260 0.548371 -0.460848 9 1 0 3.165584 -2.155902 0.192665 10 1 0 2.828709 -0.751279 1.216314 11 1 0 0.946502 -1.808418 -0.989198 12 1 0 0.742151 -1.335561 2.049471 13 1 0 -1.644391 -1.397544 1.855325 14 1 0 -1.235627 -1.871080 -1.147018 15 1 0 -3.640925 -0.770288 0.464180 16 1 0 -3.561380 -0.911403 -1.296349 17 1 0 -3.653476 -2.371984 -0.308561 18 6 0 -0.909199 0.516422 -1.116914 19 6 0 -1.409862 1.387345 -0.030893 20 8 0 -0.299265 1.774321 0.744304 21 6 0 0.866486 1.379377 0.099862 22 8 0 1.959705 1.733124 0.480829 23 6 0 0.491455 0.495435 -1.015190 24 1 0 1.188184 0.350792 -1.829635 25 8 0 -2.516857 1.776795 0.226531 26 1 0 -1.470342 0.434035 -2.037933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0892957 0.6007965 0.4561644 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 938.6496474665 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999911 -0.012190 0.000032 -0.005340 Ang= -1.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.105341514 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 -0.000484076 -0.000605336 0.000146619 2 6 -0.002483048 0.000488012 -0.001617589 3 6 -0.002329204 -0.001631367 -0.003880378 4 6 -0.001674853 -0.001931111 0.004330380 5 6 0.002447641 0.000607172 -0.002368876 6 6 -0.000195584 -0.000545500 0.001254468 7 8 0.000192596 0.002009029 0.003296178 8 1 -0.001218420 -0.000474167 -0.001136961 9 1 -0.000849734 -0.000062824 0.000089808 10 1 -0.000097836 0.000699313 0.000691788 11 1 0.000529541 0.000813491 -0.000903626 12 1 -0.000027879 0.000290990 0.000768372 13 1 -0.000090553 0.000165372 0.000099739 14 1 -0.000512576 -0.000631708 0.000522465 15 1 0.000067911 -0.000124507 -0.000126313 16 1 -0.000082940 0.000072094 0.000036152 17 1 0.000200667 0.000053905 -0.000183859 18 6 0.005730996 0.000951247 0.003117757 19 6 -0.003933089 -0.001550811 -0.000808440 20 8 0.001256151 -0.000862674 0.003526332 21 6 0.002288782 0.000732750 -0.005018858 22 8 0.001584913 -0.003361922 -0.000480892 23 6 -0.002360878 -0.000102920 -0.001071406 24 1 0.000390881 0.001032747 -0.000358316 25 8 0.000927042 0.000844637 0.001122896 26 1 0.000723549 0.003124088 -0.001047438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005730996 RMS 0.001751209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014088659 RMS 0.003079428 Search for a saddle point. Step number 26 out of a maximum of 141 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 --- -0.02848 0.00322 0.00561 0.01072 0.01226 Eigenvalues --- 0.01351 0.01828 0.02018 0.02122 0.02241 Eigenvalues --- 0.02524 0.02736 0.03358 0.03846 0.04556 Eigenvalues --- 0.04675 0.05321 0.05579 0.06075 0.06201 Eigenvalues --- 0.07082 0.07108 0.07279 0.07657 0.08033 Eigenvalues --- 0.10740 0.12247 0.13717 0.14033 0.15213 Eigenvalues --- 0.15423 0.15775 0.15937 0.15997 0.16028 Eigenvalues --- 0.16140 0.16565 0.16805 0.19375 0.22268 Eigenvalues --- 0.23371 0.24093 0.24766 0.25089 0.25136 Eigenvalues --- 0.31496 0.31985 0.32397 0.33033 0.33407 Eigenvalues --- 0.33740 0.34336 0.34435 0.34438 0.34909 Eigenvalues --- 0.34951 0.34982 0.35233 0.35306 0.35634 Eigenvalues --- 0.35791 0.38433 0.41189 0.42050 0.44587 Eigenvalues --- 0.46276 0.47537 0.49745 0.53558 0.54141 Eigenvalues --- 1.03074 1.03345 Eigenvectors required to have negative eigenvalues: R13 D48 D9 D24 D46 1 -0.50725 0.24249 0.23163 0.17830 0.17787 D26 D25 D10 D16 D58 1 0.17289 0.17003 0.16695 -0.15768 -0.14905 RFO step: Lambda0=1.590264013D-03 Lambda=-4.06852373D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06197671 RMS(Int)= 0.00123417 Iteration 2 RMS(Cart)= 0.00166827 RMS(Int)= 0.00017615 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00017615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84318 0.00014 0.00000 -0.00069 -0.00069 2.84250 R2 2.06612 0.00016 0.00000 0.00049 0.00049 2.06662 R3 2.06791 0.00003 0.00000 0.00057 0.00057 2.06849 R4 2.07675 0.00014 0.00000 0.00026 0.00026 2.07702 R5 2.63997 0.00344 0.00000 -0.00532 -0.00532 2.63465 R6 2.05378 0.00037 0.00000 0.00077 0.00077 2.05455 R7 2.62689 0.00493 0.00000 0.01945 0.01945 2.64634 R8 2.05831 -0.00015 0.00000 -0.00059 -0.00059 2.05771 R9 2.64876 -0.00647 0.00000 -0.01605 -0.01605 2.63270 R10 2.05840 0.00026 0.00000 0.00048 0.00048 2.05888 R11 2.86208 0.00369 0.00000 0.00564 0.00564 2.86772 R12 2.05314 0.00018 0.00000 -0.00011 -0.00011 2.05302 R13 4.17098 -0.00323 0.00000 0.12772 0.12772 4.29869 R14 2.67775 0.00075 0.00000 0.00091 0.00091 2.67866 R15 2.07694 0.00000 0.00000 0.00003 0.00003 2.07698 R16 2.07677 -0.00025 0.00000 -0.00012 -0.00012 2.07665 R17 1.84489 0.00023 0.00000 -0.00099 -0.00099 1.84390 R18 2.79565 -0.00067 0.00000 0.00000 0.00007 2.79572 R19 2.65412 -0.00157 0.00000 -0.01683 -0.01667 2.63745 R20 2.04400 0.00038 0.00000 -0.00019 -0.00019 2.04381 R21 2.66184 -0.00008 0.00000 -0.00067 -0.00079 2.66104 R22 2.27033 -0.00104 0.00000 -0.00130 -0.00130 2.26903 R23 2.62547 -0.00319 0.00000 -0.00399 -0.00412 2.62135 R24 2.28759 0.00104 0.00000 -0.00051 -0.00051 2.28707 R25 2.78075 0.00458 0.00000 0.00739 0.00742 2.78817 R26 2.04377 -0.00038 0.00000 -0.00096 -0.00096 2.04280 A1 1.94698 0.00007 0.00000 -0.00014 -0.00014 1.94684 A2 1.95088 -0.00012 0.00000 -0.00033 -0.00032 1.95056 A3 1.91748 0.00021 0.00000 0.00195 0.00195 1.91943 A4 1.88205 -0.00000 0.00000 0.00104 0.00104 1.88309 A5 1.89239 -0.00016 0.00000 -0.00051 -0.00051 1.89188 A6 1.87146 -0.00002 0.00000 -0.00213 -0.00213 1.86933 A7 2.12272 0.00082 0.00000 0.00704 0.00683 2.12955 A8 2.01309 0.00005 0.00000 0.00377 0.00354 2.01663 A9 2.05048 -0.00054 0.00000 0.00466 0.00443 2.05491 A10 2.14438 -0.00244 0.00000 0.01204 0.01197 2.15635 A11 2.05867 0.00113 0.00000 -0.00279 -0.00285 2.05582 A12 2.05898 0.00116 0.00000 -0.00534 -0.00540 2.05358 A13 2.16675 -0.01236 0.00000 -0.00301 -0.00308 2.16367 A14 2.04177 0.00634 0.00000 0.00479 0.00472 2.04649 A15 2.04973 0.00554 0.00000 0.00293 0.00286 2.05259 A16 2.08710 0.00640 0.00000 0.02265 0.02269 2.10979 A17 2.09132 -0.00306 0.00000 -0.00318 -0.00392 2.08740 A18 1.79885 -0.01409 0.00000 -0.02788 -0.02805 1.77080 A19 2.00525 -0.00237 0.00000 -0.00527 -0.00514 2.00010 A20 1.85984 0.01029 0.00000 0.01932 0.01944 1.87928 A21 1.45868 0.00106 0.00000 -0.02600 -0.02607 1.43261 A22 1.97751 0.00232 0.00000 0.00470 0.00462 1.98212 A23 1.89652 -0.00040 0.00000 -0.00755 -0.00756 1.88896 A24 1.90263 -0.00012 0.00000 0.00848 0.00840 1.91103 A25 1.87246 -0.00205 0.00000 -0.01494 -0.01495 1.85750 A26 1.93840 0.00004 0.00000 0.00786 0.00776 1.94616 A27 1.87284 0.00006 0.00000 0.00046 0.00050 1.87334 A28 1.83090 0.00127 0.00000 0.01033 0.01033 1.84123 A29 1.86829 0.00106 0.00000 0.00612 0.00605 1.87435 A30 2.08789 -0.00143 0.00000 0.00708 0.00624 2.09413 A31 2.18695 0.00045 0.00000 0.01517 0.01457 2.20152 A32 1.87434 0.00085 0.00000 0.00095 0.00094 1.87528 A33 2.29156 0.00035 0.00000 0.00186 0.00163 2.29319 A34 2.11708 -0.00118 0.00000 -0.00219 -0.00241 2.11466 A35 1.90519 -0.00091 0.00000 -0.00422 -0.00429 1.90090 A36 2.12787 -0.00449 0.00000 -0.00961 -0.00969 2.11818 A37 1.88431 0.00160 0.00000 0.00507 0.00513 1.88944 A38 2.27074 0.00289 0.00000 0.00484 0.00477 2.27551 A39 1.94358 -0.00847 0.00000 -0.02832 -0.02834 1.91524 A40 1.65586 0.00701 0.00000 0.00159 0.00141 1.65728 A41 1.58647 0.00079 0.00000 -0.01852 -0.01840 1.56807 A42 1.87556 -0.00240 0.00000 -0.00462 -0.00475 1.87081 A43 2.20174 0.00224 0.00000 0.01025 0.00935 2.21109 A44 2.07921 0.00096 0.00000 0.02082 0.02051 2.09972 D1 0.63460 -0.00017 0.00000 -0.00747 -0.00749 0.62712 D2 -2.97762 0.00040 0.00000 0.02887 0.02888 -2.94873 D3 2.74336 -0.00020 0.00000 -0.00646 -0.00647 2.73689 D4 -0.86886 0.00037 0.00000 0.02989 0.02990 -0.83896 D5 -1.46447 -0.00015 0.00000 -0.00804 -0.00806 -1.47253 D6 1.20650 0.00042 0.00000 0.02830 0.02831 1.23481 D7 -3.05281 0.00079 0.00000 -0.02091 -0.02090 -3.07371 D8 -0.13547 0.00014 0.00000 -0.00126 -0.00123 -0.13670 D9 0.56897 0.00005 0.00000 -0.05779 -0.05782 0.51115 D10 -2.79688 -0.00060 0.00000 -0.03813 -0.03815 -2.83502 D11 0.01520 -0.00023 0.00000 0.00473 0.00472 0.01991 D12 2.91203 -0.00161 0.00000 0.02801 0.02801 2.94004 D13 -2.90210 0.00042 0.00000 -0.01524 -0.01524 -2.91734 D14 -0.00527 -0.00095 0.00000 0.00804 0.00806 0.00279 D15 3.01965 -0.00050 0.00000 0.02721 0.02707 3.04672 D16 -0.60988 0.00105 0.00000 0.05835 0.05834 -0.55153 D17 0.96157 -0.00649 0.00000 0.01105 0.01118 0.97276 D18 0.12384 0.00079 0.00000 0.00360 0.00347 0.12730 D19 2.77750 0.00234 0.00000 0.03474 0.03474 2.81223 D20 -1.93424 -0.00520 0.00000 -0.01256 -0.01242 -1.94666 D21 -2.58201 0.00100 0.00000 -0.03581 -0.03594 -2.61795 D22 1.62181 0.00240 0.00000 -0.01484 -0.01496 1.60685 D23 -0.41405 0.00261 0.00000 -0.01586 -0.01595 -0.43000 D24 1.02452 -0.00014 0.00000 -0.06556 -0.06559 0.95893 D25 -1.05485 0.00126 0.00000 -0.04458 -0.04460 -1.09945 D26 -3.09071 0.00147 0.00000 -0.04561 -0.04559 -3.13630 D27 -0.55558 -0.00544 0.00000 -0.04326 -0.04316 -0.59874 D28 -2.63495 -0.00404 0.00000 -0.02229 -0.02218 -2.65713 D29 1.61238 -0.00383 0.00000 -0.02332 -0.02316 1.58921 D30 -0.78073 0.00339 0.00000 0.03821 0.03802 -0.74271 D31 1.15482 0.00187 0.00000 0.02703 0.02685 1.18167 D32 -3.04553 0.00338 0.00000 0.04610 0.04565 -2.99988 D33 -2.99221 -0.00163 0.00000 0.01718 0.01726 -2.97494 D34 -1.05666 -0.00315 0.00000 0.00600 0.00609 -1.05057 D35 1.02618 -0.00164 0.00000 0.02507 0.02489 1.05107 D36 1.29946 0.00045 0.00000 0.02965 0.03001 1.32947 D37 -3.04818 -0.00107 0.00000 0.01847 0.01884 -3.02934 D38 -0.96534 0.00044 0.00000 0.03754 0.03764 -0.92770 D39 1.51147 -0.00025 0.00000 -0.05351 -0.05350 1.45797 D40 -2.67856 -0.00073 0.00000 -0.07018 -0.07015 -2.74871 D41 -0.63688 -0.00184 0.00000 -0.07416 -0.07420 -0.71109 D42 -0.07701 -0.00063 0.00000 0.01639 0.01646 -0.06055 D43 3.04237 0.00054 0.00000 0.04973 0.04977 3.09215 D44 -2.70245 -0.00100 0.00000 -0.03565 -0.03555 -2.73800 D45 0.41692 0.00017 0.00000 -0.00231 -0.00223 0.41469 D46 1.76150 0.00490 0.00000 -0.01869 -0.01864 1.74286 D47 -0.02973 0.00144 0.00000 -0.00673 -0.00675 -0.03648 D48 -2.63933 -0.00011 0.00000 -0.06323 -0.06339 -2.70272 D49 -1.93360 0.00461 0.00000 0.03383 0.03409 -1.89951 D50 2.55835 0.00115 0.00000 0.04580 0.04599 2.60434 D51 -0.05124 -0.00041 0.00000 -0.01071 -0.01066 -0.06190 D52 0.15996 -0.00038 0.00000 -0.02042 -0.02038 0.13957 D53 -2.96211 -0.00142 0.00000 -0.04979 -0.04965 -3.01175 D54 2.98514 0.00118 0.00000 0.00349 0.00362 2.98876 D55 -0.17897 0.00122 0.00000 0.01599 0.01599 -0.16298 D56 -1.86499 0.00542 0.00000 0.02597 0.02598 -1.83902 D57 0.12827 -0.00156 0.00000 -0.00493 -0.00495 0.12331 D58 2.78181 0.00043 0.00000 0.04385 0.04403 2.82585 D59 1.25161 0.00533 0.00000 0.03959 0.03958 1.29119 D60 -3.03831 -0.00165 0.00000 0.00869 0.00865 -3.02966 D61 -0.38477 0.00034 0.00000 0.05747 0.05764 -0.32713 Item Value Threshold Converged? Maximum Force 0.014089 0.000450 NO RMS Force 0.003079 0.000300 NO Maximum Displacement 0.266491 0.001800 NO RMS Displacement 0.062069 0.001200 NO Predicted change in Energy=-1.281156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028214 -0.008278 -0.013790 2 6 0 -0.023344 -0.000715 1.490368 3 6 0 1.161062 -0.015519 2.225727 4 6 0 1.203296 -0.088253 3.623579 5 6 0 0.072822 -0.176722 4.432972 6 6 0 0.201678 -0.375013 5.931966 7 8 0 -0.881144 -1.088492 6.504423 8 1 0 -0.672344 -2.031964 6.368952 9 1 0 0.209418 0.614512 6.410270 10 1 0 1.164284 -0.854981 6.156978 11 1 0 -0.851542 0.299055 4.117569 12 1 0 2.170569 -0.287158 4.083854 13 1 0 2.093515 -0.164160 1.683392 14 1 0 -0.905150 0.428247 1.959900 15 1 0 0.784682 -0.620021 -0.414974 16 1 0 -0.970160 -0.395906 -0.414565 17 1 0 0.087994 1.016111 -0.394794 18 6 0 -0.899578 -1.983076 2.183940 19 6 0 0.207835 -2.867810 1.760139 20 8 0 0.837008 -3.344762 2.926150 21 6 0 0.087414 -2.963875 4.029436 22 8 0 0.335939 -3.386218 5.136057 23 6 0 -0.951974 -2.018919 3.578173 24 1 0 -1.815969 -1.821915 4.197262 25 8 0 0.598322 -3.184217 0.669666 26 1 0 -1.733387 -1.804250 1.518727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504185 0.000000 3 C 2.535718 1.394198 0.000000 4 C 3.841025 2.462295 1.400380 0.000000 5 C 4.451098 2.949431 2.466208 1.393167 0.000000 6 C 5.961490 4.463017 3.845239 2.532611 1.517533 7 O 6.661941 5.201906 4.860979 3.693863 2.456071 8 H 6.726783 5.324261 4.959208 3.851377 2.783023 9 H 6.458552 4.963680 4.337392 3.040941 2.134109 10 H 6.341714 4.890550 4.019881 2.647169 2.150238 11 H 4.223796 2.770913 2.780035 2.148579 1.086412 12 H 4.658660 3.409028 2.132025 1.089510 2.129465 13 H 2.721481 2.131915 1.088894 2.136019 3.412264 14 H 2.203412 1.087222 2.129982 2.734985 2.727361 15 H 1.093607 2.160272 2.735029 4.094866 4.919943 16 H 1.094595 2.163656 3.414373 4.596213 4.963312 17 H 1.099109 2.144800 3.013779 4.314028 4.972967 18 C 3.080442 2.275651 2.849433 3.175688 3.044113 19 C 3.373346 2.889023 3.043185 3.491316 3.795289 20 O 4.530340 3.739562 3.417523 3.350436 3.590399 21 C 5.009651 3.903774 3.619239 3.111127 2.816252 22 O 6.169604 4.988162 4.529068 3.730478 3.296122 23 C 4.218792 3.048677 3.210552 2.893911 2.274770 24 H 4.921210 3.722573 4.001591 3.528549 2.515900 25 O 3.308511 3.345849 3.574724 4.321642 4.845993 26 H 2.912343 2.485517 3.475233 3.999895 3.795268 6 7 8 9 10 6 C 0.000000 7 O 1.417484 0.000000 8 H 1.923631 0.975751 0.000000 9 H 1.099088 2.024454 2.789811 0.000000 10 H 1.098914 2.087827 2.191672 1.770688 0.000000 11 H 2.203560 2.761020 3.245688 2.545904 3.091042 12 H 2.701809 3.976712 4.043288 3.173537 2.373368 13 H 4.655522 5.739801 5.752663 5.147769 4.621003 14 H 4.200904 4.791008 5.054362 4.591596 4.852287 15 H 6.378367 7.132495 7.080830 6.959811 6.587098 16 H 6.453844 6.954135 6.984375 6.999338 6.924723 17 H 6.478892 7.277896 7.457689 6.817985 6.898195 18 C 4.224492 4.412164 4.191462 5.083228 4.617051 19 C 4.859857 5.182671 4.765974 5.809500 4.929348 20 O 4.272936 4.565833 3.981766 5.311197 4.091988 21 C 3.214791 3.252802 2.630404 4.299780 3.183319 22 O 3.117507 2.938241 2.090614 4.200651 2.852297 23 C 3.094137 3.071425 2.804784 4.037892 3.533205 24 H 3.028799 2.595149 2.463379 3.864683 3.695586 25 O 5.978357 6.373796 5.951818 6.894645 5.988009 26 H 5.026318 5.108404 4.970146 5.792417 5.550764 11 12 13 14 15 11 H 0.000000 12 H 3.078626 0.000000 13 H 3.848785 2.404846 0.000000 14 H 2.162197 3.805658 3.069103 0.000000 15 H 4.905698 4.719209 2.514755 3.097487 0.000000 16 H 4.586642 5.487420 3.720381 2.514268 1.769095 17 H 4.664581 5.108220 3.119937 2.622309 1.778401 18 C 2.991547 3.988937 3.538023 2.421715 3.383638 19 C 4.087639 3.988952 3.297181 3.484627 3.180632 20 O 4.189043 3.530949 3.638610 4.266655 4.311619 21 C 3.396486 3.392242 4.167345 4.095687 5.072732 22 O 4.003581 3.751955 5.039010 5.116484 6.218292 23 C 2.382024 3.606242 4.037985 2.934215 4.573632 24 H 2.331305 4.273269 4.934750 3.301303 5.429609 25 O 5.111098 4.745692 3.519089 4.120076 2.790389 26 H 3.457676 4.911448 4.166796 2.421705 3.388550 16 17 18 19 20 16 H 0.000000 17 H 1.764617 0.000000 18 C 3.045706 4.076799 0.000000 19 C 3.496759 4.443303 1.479434 0.000000 20 O 4.808533 5.532350 2.328260 1.408163 0.000000 21 C 5.240427 5.950975 2.311272 2.274520 1.387157 22 O 6.438732 7.073350 3.494325 3.417891 2.266380 23 C 4.310042 5.106604 1.395677 2.317546 2.320226 24 H 4.900800 5.724198 2.217929 3.336053 3.312563 25 O 3.377924 4.363057 2.445295 1.200719 2.274746 26 H 2.510691 3.864380 1.081538 2.226608 3.310732 21 22 23 24 25 21 C 0.000000 22 O 1.210268 0.000000 23 C 1.475435 2.440334 0.000000 24 H 2.226007 2.821186 1.081004 0.000000 25 O 3.405530 4.478649 3.495819 4.486491 0.000000 26 H 3.311149 4.457557 2.213144 2.679866 2.839381 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.230508 -1.408330 -0.405437 2 6 0 -1.731800 -1.457206 -0.286859 3 6 0 -1.088220 -1.468815 0.949853 4 6 0 0.303859 -1.434702 1.098234 5 6 0 1.198718 -1.362549 0.032900 6 6 0 2.688431 -1.206160 0.276220 7 8 0 3.360368 -0.502987 -0.754948 8 1 0 3.234956 0.442739 -0.550097 9 1 0 3.137906 -2.208469 0.312878 10 1 0 2.852682 -0.737612 1.256575 11 1 0 0.941583 -1.824627 -0.916130 12 1 0 0.694675 -1.253590 2.098981 13 1 0 -1.695479 -1.310242 1.839674 14 1 0 -1.208509 -1.894257 -1.133738 15 1 0 -3.675517 -0.790083 0.379237 16 1 0 -3.548116 -1.004905 -1.372139 17 1 0 -3.646717 -2.422471 -0.325880 18 6 0 -0.920576 0.509944 -1.093593 19 6 0 -1.403094 1.400149 -0.014967 20 8 0 -0.275698 1.841603 0.704076 21 6 0 0.870565 1.434516 0.037317 22 8 0 1.966148 1.825011 0.371920 23 6 0 0.474075 0.507776 -1.040113 24 1 0 1.151344 0.298392 -1.856222 25 8 0 -2.511100 1.744316 0.294221 26 1 0 -1.525241 0.353828 -1.976618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0625750 0.5964500 0.4489427 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.9167461460 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999932 0.011517 0.000551 0.001670 Ang= 1.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106497579 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 -0.000020057 -0.000890313 0.000165435 2 6 0.003158902 0.001892101 0.001392562 3 6 -0.002281238 0.001200788 -0.002284173 4 6 -0.002193456 -0.001206777 0.002577731 5 6 0.003909968 0.003298330 0.000515997 6 6 -0.000500756 0.000739171 -0.001060050 7 8 0.000708193 -0.001096163 -0.000074241 8 1 -0.000175319 -0.000490599 -0.000646986 9 1 -0.000168515 -0.000028975 0.000026307 10 1 -0.000082860 0.000077503 0.000337197 11 1 -0.000060036 -0.000397041 -0.000551556 12 1 -0.000056232 -0.000442146 -0.000095657 13 1 0.000086107 -0.000108007 -0.000020811 14 1 -0.000262150 -0.000843576 0.000308152 15 1 -0.000017795 -0.000052317 0.000050804 16 1 -0.000196094 0.000015184 0.000019692 17 1 0.000035230 -0.000038201 0.000037407 18 6 -0.001223251 -0.000989052 0.001964471 19 6 0.000839604 0.000325344 -0.000088925 20 8 -0.000741198 0.000400830 -0.000210911 21 6 0.000645117 0.001310662 -0.000552152 22 8 -0.000916975 0.000821271 0.001292412 23 6 -0.000632962 -0.004121163 -0.003174275 24 1 0.000681597 0.000534525 0.000340325 25 8 -0.000632560 -0.000520147 -0.000176568 26 1 0.000096736 0.000608769 -0.000092189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004121163 RMS 0.001222484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003434473 RMS 0.000902065 Search for a saddle point. Step number 27 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04664 0.00141 0.00552 0.00933 0.01245 Eigenvalues --- 0.01350 0.01957 0.02023 0.02122 0.02247 Eigenvalues --- 0.02557 0.02778 0.03411 0.03880 0.04555 Eigenvalues --- 0.04689 0.05403 0.05585 0.06071 0.06338 Eigenvalues --- 0.07107 0.07143 0.07282 0.07662 0.08040 Eigenvalues --- 0.10749 0.12248 0.13778 0.14033 0.15232 Eigenvalues --- 0.15446 0.15785 0.15943 0.15996 0.16028 Eigenvalues --- 0.16147 0.16555 0.16788 0.19579 0.22274 Eigenvalues --- 0.23401 0.24078 0.24789 0.25102 0.25332 Eigenvalues --- 0.31586 0.31982 0.32467 0.33280 0.33414 Eigenvalues --- 0.33742 0.34336 0.34436 0.34438 0.34912 Eigenvalues --- 0.34952 0.34983 0.35232 0.35344 0.35634 Eigenvalues --- 0.35793 0.39164 0.41221 0.42050 0.44610 Eigenvalues --- 0.46277 0.47643 0.49691 0.53557 0.54058 Eigenvalues --- 1.03072 1.03345 Eigenvectors required to have negative eigenvalues: R13 D48 D9 D16 D10 1 -0.54717 0.25143 0.22051 -0.18264 0.17009 D46 D58 D61 D50 D45 1 0.16893 -0.16128 -0.14978 -0.14753 0.13591 RFO step: Lambda0=2.852224497D-04 Lambda=-9.59465239D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05903150 RMS(Int)= 0.00246138 Iteration 2 RMS(Cart)= 0.00274589 RMS(Int)= 0.00007423 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00007414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84250 -0.00027 0.00000 0.00170 0.00170 2.84420 R2 2.06662 -0.00000 0.00000 0.00018 0.00018 2.06680 R3 2.06849 0.00016 0.00000 0.00001 0.00001 2.06850 R4 2.07702 -0.00004 0.00000 -0.00031 -0.00031 2.07671 R5 2.63465 -0.00333 0.00000 0.00453 0.00453 2.63918 R6 2.05455 0.00001 0.00000 -0.00041 -0.00041 2.05414 R7 2.64634 0.00038 0.00000 -0.00383 -0.00383 2.64251 R8 2.05771 0.00010 0.00000 0.00011 0.00011 2.05782 R9 2.63270 -0.00270 0.00000 -0.00249 -0.00249 2.63021 R10 2.05888 -0.00001 0.00000 0.00003 0.00003 2.05891 R11 2.86772 -0.00131 0.00000 -0.00049 -0.00049 2.86723 R12 2.05302 0.00004 0.00000 0.00047 0.00047 2.05349 R13 4.29869 0.00243 0.00000 -0.03025 -0.03025 4.26844 R14 2.67866 0.00010 0.00000 -0.00437 -0.00437 2.67428 R15 2.07698 -0.00002 0.00000 -0.00069 -0.00069 2.07628 R16 2.07665 -0.00004 0.00000 0.00120 0.00120 2.07785 R17 1.84390 0.00053 0.00000 0.00366 0.00366 1.84756 R18 2.79572 0.00012 0.00000 0.00361 0.00364 2.79937 R19 2.63745 -0.00186 0.00000 0.00344 0.00345 2.64090 R20 2.04381 0.00008 0.00000 0.00095 0.00095 2.04476 R21 2.66104 0.00010 0.00000 -0.00108 -0.00107 2.65997 R22 2.26903 0.00009 0.00000 -0.00078 -0.00078 2.26825 R23 2.62135 -0.00012 0.00000 -0.00266 -0.00268 2.61867 R24 2.28707 0.00071 0.00000 0.00182 0.00182 2.28889 R25 2.78817 -0.00205 0.00000 -0.00619 -0.00622 2.78195 R26 2.04280 -0.00025 0.00000 -0.00097 -0.00097 2.04183 A1 1.94684 -0.00004 0.00000 -0.00036 -0.00036 1.94648 A2 1.95056 -0.00011 0.00000 0.00040 0.00040 1.95096 A3 1.91943 -0.00001 0.00000 -0.00104 -0.00104 1.91839 A4 1.88309 0.00008 0.00000 0.00046 0.00046 1.88355 A5 1.89188 0.00004 0.00000 -0.00080 -0.00080 1.89108 A6 1.86933 0.00004 0.00000 0.00141 0.00141 1.87074 A7 2.12955 0.00049 0.00000 -0.00108 -0.00110 2.12845 A8 2.01663 0.00017 0.00000 0.00072 0.00070 2.01733 A9 2.05491 -0.00032 0.00000 -0.00369 -0.00370 2.05121 A10 2.15635 -0.00113 0.00000 -0.00802 -0.00808 2.14827 A11 2.05582 0.00055 0.00000 0.00146 0.00140 2.05721 A12 2.05358 0.00048 0.00000 0.00292 0.00285 2.05643 A13 2.16367 -0.00009 0.00000 -0.01189 -0.01189 2.15178 A14 2.04649 0.00004 0.00000 0.00910 0.00910 2.05559 A15 2.05259 0.00007 0.00000 0.00332 0.00332 2.05592 A16 2.10979 -0.00015 0.00000 0.00345 0.00346 2.11325 A17 2.08740 -0.00009 0.00000 -0.00783 -0.00785 2.07955 A18 1.77080 0.00291 0.00000 -0.00617 -0.00619 1.76461 A19 2.00010 0.00050 0.00000 0.00551 0.00551 2.00561 A20 1.87928 -0.00343 0.00000 0.00513 0.00513 1.88442 A21 1.43261 -0.00015 0.00000 -0.00259 -0.00262 1.42999 A22 1.98212 -0.00144 0.00000 0.00731 0.00731 1.98943 A23 1.88896 0.00064 0.00000 0.00031 0.00031 1.88927 A24 1.91103 0.00042 0.00000 -0.00069 -0.00068 1.91035 A25 1.85750 0.00089 0.00000 -0.00331 -0.00332 1.85419 A26 1.94616 -0.00022 0.00000 -0.00446 -0.00446 1.94170 A27 1.87334 -0.00021 0.00000 0.00059 0.00058 1.87392 A28 1.84123 -0.00004 0.00000 -0.00328 -0.00328 1.83796 A29 1.87435 -0.00023 0.00000 -0.00675 -0.00721 1.86713 A30 2.09413 0.00035 0.00000 -0.00784 -0.00829 2.08584 A31 2.20152 -0.00009 0.00000 -0.00912 -0.00952 2.19200 A32 1.87528 -0.00041 0.00000 0.00150 0.00145 1.87673 A33 2.29319 -0.00006 0.00000 -0.00213 -0.00212 2.29106 A34 2.11466 0.00047 0.00000 0.00055 0.00056 2.11523 A35 1.90090 -0.00024 0.00000 -0.00096 -0.00111 1.89979 A36 2.11818 0.00192 0.00000 0.00355 0.00359 2.12178 A37 1.88944 -0.00012 0.00000 0.00105 0.00091 1.89035 A38 2.27551 -0.00179 0.00000 -0.00449 -0.00445 2.27106 A39 1.91524 0.00222 0.00000 -0.00308 -0.00310 1.91214 A40 1.65728 -0.00190 0.00000 -0.00444 -0.00442 1.65286 A41 1.56807 -0.00095 0.00000 -0.00051 -0.00052 1.56755 A42 1.87081 0.00100 0.00000 0.00490 0.00485 1.87566 A43 2.21109 -0.00031 0.00000 0.00132 0.00135 2.21244 A44 2.09972 -0.00046 0.00000 -0.00283 -0.00283 2.09689 D1 0.62712 -0.00031 0.00000 0.05827 0.05827 0.68539 D2 -2.94873 0.00044 0.00000 0.04723 0.04723 -2.90150 D3 2.73689 -0.00031 0.00000 0.05887 0.05888 2.79577 D4 -0.83896 0.00045 0.00000 0.04784 0.04783 -0.79112 D5 -1.47253 -0.00034 0.00000 0.06021 0.06021 -1.41232 D6 1.23481 0.00042 0.00000 0.04917 0.04917 1.28398 D7 -3.07371 0.00093 0.00000 0.02626 0.02626 -3.04745 D8 -0.13670 0.00040 0.00000 0.00561 0.00562 -0.13108 D9 0.51115 0.00003 0.00000 0.03647 0.03645 0.54760 D10 -2.83502 -0.00050 0.00000 0.01582 0.01582 -2.81921 D11 0.01991 -0.00050 0.00000 -0.02510 -0.02511 -0.00519 D12 2.94004 -0.00038 0.00000 -0.02165 -0.02165 2.91840 D13 -2.91734 0.00003 0.00000 -0.00432 -0.00432 -2.92166 D14 0.00279 0.00014 0.00000 -0.00086 -0.00086 0.00193 D15 3.04672 -0.00069 0.00000 -0.00313 -0.00313 3.04359 D16 -0.55153 0.00009 0.00000 0.00105 0.00103 -0.55050 D17 0.97276 0.00152 0.00000 -0.00680 -0.00678 0.96598 D18 0.12730 -0.00080 0.00000 -0.00727 -0.00727 0.12004 D19 2.81223 -0.00002 0.00000 -0.00308 -0.00310 2.80913 D20 -1.94666 0.00141 0.00000 -0.01093 -0.01091 -1.95757 D21 -2.61795 0.00092 0.00000 0.10872 0.10872 -2.50923 D22 1.60685 0.00024 0.00000 0.10823 0.10823 1.71507 D23 -0.43000 -0.00011 0.00000 0.10773 0.10773 -0.32227 D24 0.95893 0.00031 0.00000 0.10800 0.10800 1.06693 D25 -1.09945 -0.00036 0.00000 0.10751 0.10750 -0.99195 D26 -3.13630 -0.00071 0.00000 0.10701 0.10701 -3.02929 D27 -0.59874 0.00189 0.00000 0.10691 0.10692 -0.49182 D28 -2.65713 0.00122 0.00000 0.10642 0.10642 -2.55071 D29 1.58921 0.00087 0.00000 0.10592 0.10592 1.69514 D30 -0.74271 -0.00021 0.00000 0.00568 0.00569 -0.73702 D31 1.18167 0.00058 0.00000 0.00846 0.00844 1.19011 D32 -2.99988 -0.00007 0.00000 0.00535 0.00534 -2.99453 D33 -2.97494 0.00006 0.00000 0.00254 0.00256 -2.97238 D34 -1.05057 0.00085 0.00000 0.00533 0.00531 -1.04526 D35 1.05107 0.00020 0.00000 0.00222 0.00221 1.05328 D36 1.32947 -0.00046 0.00000 -0.00243 -0.00240 1.32707 D37 -3.02934 0.00033 0.00000 0.00036 0.00035 -3.02899 D38 -0.92770 -0.00032 0.00000 -0.00275 -0.00275 -0.93045 D39 1.45797 -0.00080 0.00000 -0.16422 -0.16422 1.29375 D40 -2.74871 -0.00025 0.00000 -0.16181 -0.16182 -2.91053 D41 -0.71109 -0.00009 0.00000 -0.16541 -0.16540 -0.87649 D42 -0.06055 -0.00036 0.00000 -0.03789 -0.03779 -0.09834 D43 3.09215 -0.00053 0.00000 -0.02914 -0.02906 3.06308 D44 -2.73800 -0.00036 0.00000 0.00945 0.00945 -2.72856 D45 0.41469 -0.00054 0.00000 0.01820 0.01817 0.43286 D46 1.74286 -0.00053 0.00000 0.03381 0.03373 1.77659 D47 -0.03648 0.00032 0.00000 0.03793 0.03787 0.00139 D48 -2.70272 -0.00009 0.00000 0.03118 0.03109 -2.67163 D49 -1.89951 -0.00038 0.00000 -0.01678 -0.01671 -1.91622 D50 2.60434 0.00047 0.00000 -0.01265 -0.01258 2.59176 D51 -0.06190 0.00006 0.00000 -0.01940 -0.01936 -0.08126 D52 0.13957 0.00018 0.00000 0.02199 0.02205 0.16162 D53 -3.01175 0.00033 0.00000 0.01430 0.01436 -2.99740 D54 2.98876 -0.00034 0.00000 -0.00820 -0.00827 2.98049 D55 -0.16298 0.00002 0.00000 0.00137 0.00138 -0.16160 D56 -1.83902 -0.00207 0.00000 -0.02141 -0.02144 -1.86046 D57 0.12331 -0.00018 0.00000 -0.02527 -0.02533 0.09798 D58 2.82585 0.00021 0.00000 -0.01787 -0.01792 2.80793 D59 1.29119 -0.00164 0.00000 -0.01062 -0.01062 1.28058 D60 -3.02966 0.00025 0.00000 -0.01447 -0.01451 -3.04417 D61 -0.32713 0.00064 0.00000 -0.00708 -0.00710 -0.33423 Item Value Threshold Converged? Maximum Force 0.003434 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.304303 0.001800 NO RMS Displacement 0.058207 0.001200 NO Predicted change in Energy=-4.375054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048680 -0.053512 0.015008 2 6 0 -0.027562 -0.015417 1.519462 3 6 0 1.167611 -0.011680 2.241976 4 6 0 1.216261 -0.086876 3.637461 5 6 0 0.080632 -0.166406 4.438252 6 6 0 0.192138 -0.372730 5.937290 7 8 0 -0.824806 -1.192079 6.482451 8 1 0 -0.597616 -2.102511 6.207922 9 1 0 0.094114 0.605694 6.427461 10 1 0 1.191119 -0.762802 6.179969 11 1 0 -0.833684 0.320500 4.109963 12 1 0 2.180567 -0.291150 4.101631 13 1 0 2.095304 -0.162965 1.692146 14 1 0 -0.900450 0.429765 1.990053 15 1 0 0.725310 -0.717363 -0.380499 16 1 0 -1.014718 -0.396124 -0.369100 17 1 0 0.121628 0.954820 -0.387415 18 6 0 -0.869634 -1.927023 2.165448 19 6 0 0.206539 -2.859320 1.756663 20 8 0 0.823332 -3.335032 2.929094 21 6 0 0.075919 -2.930924 4.023781 22 8 0 0.303931 -3.350310 5.136976 23 6 0 -0.945053 -1.977117 3.560015 24 1 0 -1.814901 -1.775031 4.168278 25 8 0 0.585751 -3.203575 0.671111 26 1 0 -1.700021 -1.745132 1.495981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505085 0.000000 3 C 2.537814 1.396595 0.000000 4 C 3.837102 2.457259 1.398356 0.000000 5 C 4.426574 2.924695 2.455421 1.391850 0.000000 6 C 5.935766 4.437695 3.838912 2.533723 1.517273 7 O 6.612603 5.162498 4.831635 3.671702 2.459790 8 H 6.546137 5.163581 4.818332 3.736336 2.709290 9 H 6.447829 4.948640 4.364840 3.085931 2.133840 10 H 6.328265 4.874842 4.009055 2.630942 2.149987 11 H 4.186260 2.733745 2.757698 2.142776 1.086658 12 H 4.661169 3.408733 2.136001 1.089526 2.130400 13 H 2.724231 2.134982 1.088951 2.136061 3.405880 14 H 2.204512 1.087003 2.129604 2.731545 2.704001 15 H 1.093701 2.160879 2.751544 4.096651 4.892804 16 H 1.094601 2.164736 3.424628 4.596241 4.935909 17 H 1.098946 2.144715 2.990301 4.299184 4.954382 18 C 2.967895 2.186462 2.797278 3.147050 3.027939 19 C 3.312258 2.863363 3.044379 3.499055 3.802441 20 O 4.474447 3.705526 3.411060 3.347641 3.587388 21 C 4.936120 3.844801 3.590070 3.088403 2.795418 22 O 6.101456 4.931308 4.502602 3.705522 3.267311 23 C 4.131684 2.975552 3.172305 2.872332 2.258761 24 H 4.830405 3.647882 3.964268 3.509926 2.500721 25 O 3.279614 3.355623 3.604771 4.348631 4.865274 26 H 2.789586 2.406155 3.432882 3.980007 3.784186 6 7 8 9 10 6 C 0.000000 7 O 1.415171 0.000000 8 H 1.920702 0.977686 0.000000 9 H 1.098722 2.019758 2.803759 0.000000 10 H 1.099550 2.083201 2.234988 1.771286 0.000000 11 H 2.207262 2.813658 3.213743 2.512558 3.091649 12 H 2.707425 3.938559 3.928841 3.250708 2.349671 13 H 4.656961 5.703783 5.604096 5.197962 4.617132 14 H 4.173539 4.776792 4.928950 4.550901 4.832419 15 H 6.349606 7.051829 6.861199 6.963994 6.577140 16 H 6.420872 6.900244 6.807565 6.958908 6.920294 17 H 6.462914 7.259475 7.305002 6.823869 6.872013 18 C 4.215445 4.379345 4.055414 5.050566 4.660310 19 C 4.864254 5.116291 4.586188 5.816813 4.993036 20 O 4.268827 4.464858 3.780068 5.319742 4.161709 21 C 3.196776 3.143238 2.431129 4.276175 3.254776 22 O 3.085284 2.782501 1.875290 4.166454 2.927479 23 C 3.085238 3.028428 2.673546 3.996627 3.591928 24 H 3.020606 2.583703 2.397743 3.796854 3.756017 25 O 5.991766 6.309316 5.767926 6.920102 6.055688 26 H 5.018862 5.092814 4.852360 5.750200 5.591368 11 12 13 14 15 11 H 0.000000 12 H 3.075695 0.000000 13 H 3.828648 2.414399 0.000000 14 H 2.123773 3.804096 3.068325 0.000000 15 H 4.865374 4.731693 2.545603 3.094917 0.000000 16 H 4.539639 5.496208 3.738359 2.502150 1.769469 17 H 4.641270 5.093448 3.077241 2.640583 1.777828 18 C 2.972169 3.965932 3.482351 2.363506 3.238668 19 C 4.090396 3.998894 3.292708 3.478215 3.069946 20 O 4.183667 3.533009 3.634551 4.245813 4.220806 21 C 3.377360 3.376982 4.144398 4.047663 4.971845 22 O 3.977910 3.735260 5.023450 5.063855 6.128010 23 C 2.365140 3.592400 4.002980 2.873996 4.461473 24 H 2.314614 4.262641 4.900988 3.231410 5.316268 25 O 5.124413 4.774320 3.544936 4.141203 2.703074 26 H 3.442423 4.895145 4.116579 2.369303 3.234149 16 17 18 19 20 16 H 0.000000 17 H 1.765408 0.000000 18 C 2.964563 3.975516 0.000000 19 C 3.475295 4.376294 1.481362 0.000000 20 O 4.784735 5.467582 2.330618 1.407597 0.000000 21 C 5.187687 5.878754 2.314150 2.272006 1.385738 22 O 6.386151 7.006160 3.497568 3.417173 2.268206 23 C 4.235839 5.031527 1.397503 2.314417 2.317150 24 H 4.809311 5.653014 2.219900 3.328331 3.305973 25 O 3.394896 4.316032 2.445563 1.200308 2.274250 26 H 2.401664 3.762357 1.082041 2.223588 3.308914 21 22 23 24 25 21 C 0.000000 22 O 1.211230 0.000000 23 C 1.472145 2.435658 0.000000 24 H 2.220849 2.812353 1.080489 0.000000 25 O 3.402156 4.477154 3.491895 4.475941 0.000000 26 H 3.309054 4.455252 2.209984 2.674932 2.834118 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.197274 -1.374297 -0.415359 2 6 0 -1.699228 -1.448589 -0.290378 3 6 0 -1.062145 -1.485327 0.951899 4 6 0 0.327900 -1.444130 1.098454 5 6 0 1.207590 -1.368796 0.022481 6 6 0 2.699526 -1.199822 0.240865 7 8 0 3.332943 -0.380403 -0.723522 8 1 0 3.064160 0.533255 -0.502493 9 1 0 3.172798 -2.188298 0.162645 10 1 0 2.880781 -0.828851 1.259952 11 1 0 0.932828 -1.835636 -0.919534 12 1 0 0.728211 -1.263722 2.095585 13 1 0 -1.671755 -1.333186 1.841306 14 1 0 -1.179201 -1.893348 -1.134972 15 1 0 -3.630510 -0.711443 0.339038 16 1 0 -3.505090 -1.009913 -1.400562 17 1 0 -3.633594 -2.374886 -0.288356 18 6 0 -0.952437 0.457968 -1.057162 19 6 0 -1.413850 1.385505 0.001707 20 8 0 -0.276724 1.824913 0.705408 21 6 0 0.857900 1.404654 0.029923 22 8 0 1.961788 1.794292 0.340876 23 6 0 0.444774 0.475728 -1.034800 24 1 0 1.107458 0.270648 -1.863201 25 8 0 -2.515044 1.750565 0.309669 26 1 0 -1.566323 0.303074 -1.934639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0842221 0.6033187 0.4548379 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 939.0560711976 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 -0.002515 -0.002224 -0.003277 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106037319 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000762661 0.001935343 -0.000668721 2 6 -0.000898104 -0.003502992 0.000009788 3 6 0.002445605 0.000825147 0.001488933 4 6 0.000882367 0.000743901 -0.002469167 5 6 -0.001026540 0.001042019 0.000964012 6 6 -0.000931276 -0.000274416 0.001121010 7 8 -0.002047336 0.002740159 -0.000964956 8 1 0.000603188 -0.001271563 0.002921722 9 1 0.000345357 -0.000061752 -0.000028968 10 1 0.000631707 0.000087348 -0.000131540 11 1 0.000188523 0.000281503 0.000238405 12 1 -0.000039703 0.000047407 -0.000412618 13 1 0.000106926 0.000102341 -0.000039223 14 1 0.000021853 0.000875928 -0.000240585 15 1 -0.000086790 -0.000014677 0.000131251 16 1 -0.000031722 0.000164327 0.000149235 17 1 0.000037338 -0.000194055 -0.000281579 18 6 -0.001210657 0.000969123 -0.001947399 19 6 0.001662024 0.001293261 -0.001031875 20 8 -0.000360801 -0.000085121 0.000486631 21 6 -0.002278252 -0.000293895 -0.003227278 22 8 0.001908396 -0.001857544 0.000230424 23 6 0.000277299 -0.001429408 0.002879270 24 1 0.000081799 -0.000012929 0.000188359 25 8 -0.000441023 -0.000453929 0.000078902 26 1 -0.000602837 -0.001655524 0.000555967 ------------------------------------------------------------------- Cartesian Forces: Max 0.003502992 RMS 0.001207316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006705715 RMS 0.001513081 Search for a saddle point. Step number 28 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04726 -0.00391 0.00579 0.00896 0.01347 Eigenvalues --- 0.01500 0.01952 0.02022 0.02126 0.02248 Eigenvalues --- 0.02603 0.02779 0.03518 0.03878 0.04600 Eigenvalues --- 0.04669 0.05515 0.05613 0.06191 0.06401 Eigenvalues --- 0.07107 0.07265 0.07289 0.07741 0.08148 Eigenvalues --- 0.10784 0.12253 0.13722 0.14029 0.15228 Eigenvalues --- 0.15442 0.15795 0.15965 0.15996 0.16028 Eigenvalues --- 0.16163 0.16551 0.16977 0.19576 0.22280 Eigenvalues --- 0.23480 0.24202 0.24808 0.25100 0.25338 Eigenvalues --- 0.31585 0.32006 0.32474 0.33397 0.33496 Eigenvalues --- 0.33745 0.34336 0.34436 0.34439 0.34913 Eigenvalues --- 0.34953 0.34984 0.35244 0.35368 0.35638 Eigenvalues --- 0.35793 0.39189 0.41226 0.42056 0.44613 Eigenvalues --- 0.46279 0.47685 0.49786 0.53558 0.54249 Eigenvalues --- 1.03076 1.03345 Eigenvectors required to have negative eigenvalues: R13 D48 D9 D16 D10 1 -0.56875 0.25264 0.21903 -0.18544 0.16625 D46 D58 D61 D50 D45 1 0.16382 -0.16091 -0.14887 -0.14238 0.13330 RFO step: Lambda0=4.878224796D-06 Lambda=-5.01790592D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13870490 RMS(Int)= 0.00827563 Iteration 2 RMS(Cart)= 0.00981474 RMS(Int)= 0.00045137 Iteration 3 RMS(Cart)= 0.00007231 RMS(Int)= 0.00044723 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00044723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84420 0.00061 0.00000 0.00428 0.00428 2.84847 R2 2.06680 -0.00010 0.00000 -0.00065 -0.00065 2.06614 R3 2.06850 -0.00008 0.00000 -0.00015 -0.00015 2.06835 R4 2.07671 -0.00007 0.00000 -0.00079 -0.00079 2.07592 R5 2.63918 0.00063 0.00000 0.01031 0.01031 2.64949 R6 2.05414 0.00024 0.00000 0.00173 0.00173 2.05587 R7 2.64251 -0.00062 0.00000 -0.00796 -0.00796 2.63455 R8 2.05782 0.00010 0.00000 -0.00006 -0.00006 2.05776 R9 2.63021 0.00401 0.00000 0.01228 0.01228 2.64249 R10 2.05891 -0.00022 0.00000 -0.00220 -0.00220 2.05671 R11 2.86723 0.00261 0.00000 0.01649 0.01649 2.88372 R12 2.05349 -0.00010 0.00000 -0.00059 -0.00059 2.05290 R13 4.26844 0.00396 0.00000 0.15389 0.15389 4.42233 R14 2.67428 0.00095 0.00000 0.00043 0.00043 2.67471 R15 2.07628 -0.00010 0.00000 -0.00138 -0.00138 2.07490 R16 2.07785 0.00051 0.00000 0.00479 0.00479 2.08264 R17 1.84756 0.00051 0.00000 0.00560 0.00560 1.85316 R18 2.79937 -0.00032 0.00000 0.00206 0.00212 2.80149 R19 2.64090 0.00205 0.00000 0.01474 0.01475 2.65565 R20 2.04476 -0.00016 0.00000 0.00066 0.00066 2.04542 R21 2.65997 -0.00037 0.00000 -0.00302 -0.00300 2.65697 R22 2.26825 -0.00008 0.00000 -0.00060 -0.00060 2.26765 R23 2.61867 0.00027 0.00000 -0.00499 -0.00502 2.61365 R24 2.28889 0.00121 0.00000 0.00490 0.00490 2.29380 R25 2.78195 0.00093 0.00000 0.00174 0.00168 2.78363 R26 2.04183 0.00004 0.00000 0.00001 0.00001 2.04184 A1 1.94648 -0.00019 0.00000 -0.00127 -0.00128 1.94520 A2 1.95096 -0.00026 0.00000 -0.00448 -0.00448 1.94648 A3 1.91839 0.00055 0.00000 0.00346 0.00346 1.92186 A4 1.88355 0.00015 0.00000 0.00188 0.00187 1.88542 A5 1.89108 -0.00012 0.00000 0.00051 0.00051 1.89158 A6 1.87074 -0.00013 0.00000 0.00005 0.00006 1.87079 A7 2.12845 -0.00133 0.00000 -0.01641 -0.01714 2.11131 A8 2.01733 0.00007 0.00000 -0.00790 -0.00866 2.00867 A9 2.05121 0.00070 0.00000 -0.00278 -0.00361 2.04759 A10 2.14827 0.00275 0.00000 0.00405 0.00403 2.15229 A11 2.05721 -0.00133 0.00000 -0.00377 -0.00380 2.05341 A12 2.05643 -0.00125 0.00000 0.00235 0.00232 2.05876 A13 2.15178 0.00671 0.00000 0.01749 0.01724 2.16903 A14 2.05559 -0.00355 0.00000 -0.00625 -0.00650 2.04909 A15 2.05592 -0.00293 0.00000 -0.00378 -0.00402 2.05189 A16 2.11325 -0.00138 0.00000 0.01552 0.01479 2.12803 A17 2.07955 0.00157 0.00000 -0.00587 -0.00630 2.07325 A18 1.76461 -0.00008 0.00000 -0.01629 -0.01754 1.74707 A19 2.00561 -0.00110 0.00000 -0.02814 -0.02790 1.97772 A20 1.88442 0.00288 0.00000 0.06347 0.06341 1.94782 A21 1.42999 -0.00046 0.00000 -0.01220 -0.01134 1.41865 A22 1.98943 0.00425 0.00000 0.05013 0.04877 2.03821 A23 1.88927 -0.00218 0.00000 -0.04915 -0.04853 1.84074 A24 1.91035 -0.00028 0.00000 0.01462 0.01241 1.92276 A25 1.85419 -0.00190 0.00000 -0.04912 -0.04817 1.80602 A26 1.94170 -0.00050 0.00000 0.03206 0.02982 1.97152 A27 1.87392 0.00029 0.00000 -0.00643 -0.00612 1.86780 A28 1.83796 0.00248 0.00000 0.02647 0.02647 1.86443 A29 1.86713 0.00123 0.00000 0.00545 0.00519 1.87232 A30 2.08584 -0.00052 0.00000 -0.01256 -0.01299 2.07285 A31 2.19200 -0.00082 0.00000 -0.01596 -0.01626 2.17574 A32 1.87673 -0.00078 0.00000 -0.00471 -0.00463 1.87210 A33 2.29106 0.00038 0.00000 0.00348 0.00344 2.29451 A34 2.11523 0.00042 0.00000 0.00119 0.00115 2.11638 A35 1.89979 0.00097 0.00000 0.00412 0.00412 1.90391 A36 2.12178 -0.00278 0.00000 -0.02185 -0.02181 2.09997 A37 1.89035 0.00011 0.00000 0.00686 0.00677 1.89711 A38 2.27106 0.00266 0.00000 0.01498 0.01502 2.28608 A39 1.91214 0.00017 0.00000 -0.02494 -0.02494 1.88720 A40 1.65286 0.00236 0.00000 0.03365 0.03357 1.68643 A41 1.56755 -0.00068 0.00000 -0.02546 -0.02604 1.54151 A42 1.87566 -0.00155 0.00000 -0.01152 -0.01128 1.86437 A43 2.21244 -0.00054 0.00000 -0.00552 -0.00637 2.20607 A44 2.09689 0.00148 0.00000 0.02980 0.03001 2.12690 D1 0.68539 0.00075 0.00000 0.17926 0.17915 0.86453 D2 -2.90150 -0.00041 0.00000 0.11273 0.11284 -2.78866 D3 2.79577 0.00063 0.00000 0.17764 0.17754 2.97330 D4 -0.79112 -0.00053 0.00000 0.11112 0.11123 -0.67989 D5 -1.41232 0.00066 0.00000 0.17714 0.17703 -1.23529 D6 1.28398 -0.00050 0.00000 0.11061 0.11072 1.39470 D7 -3.04745 -0.00154 0.00000 -0.04873 -0.04871 -3.09616 D8 -0.13108 -0.00082 0.00000 -0.03475 -0.03474 -0.16582 D9 0.54760 -0.00020 0.00000 0.02033 0.02033 0.56793 D10 -2.81921 0.00053 0.00000 0.03431 0.03429 -2.78492 D11 -0.00519 -0.00007 0.00000 -0.00235 -0.00233 -0.00753 D12 2.91840 0.00073 0.00000 0.03731 0.03731 2.95571 D13 -2.92166 -0.00078 0.00000 -0.01559 -0.01559 -2.93726 D14 0.00193 0.00003 0.00000 0.02407 0.02405 0.02598 D15 3.04359 0.00262 0.00000 0.10056 0.10048 -3.13911 D16 -0.55050 0.00005 0.00000 0.04674 0.04657 -0.50393 D17 0.96598 -0.00027 0.00000 0.02273 0.02302 0.98900 D18 0.12004 0.00188 0.00000 0.06117 0.06107 0.18110 D19 2.80913 -0.00069 0.00000 0.00736 0.00715 2.81628 D20 -1.95757 -0.00100 0.00000 -0.01666 -0.01639 -1.97397 D21 -2.50923 -0.00285 0.00000 0.06551 0.06471 -2.44452 D22 1.71507 -0.00158 0.00000 0.12985 0.12977 1.84484 D23 -0.32227 -0.00056 0.00000 0.15713 0.15724 -0.16503 D24 1.06693 -0.00104 0.00000 0.11235 0.11139 1.17833 D25 -0.99195 0.00023 0.00000 0.17669 0.17646 -0.81550 D26 -3.02929 0.00125 0.00000 0.20396 0.20392 -2.82537 D27 -0.49182 -0.00149 0.00000 0.10608 0.10621 -0.38562 D28 -2.55071 -0.00022 0.00000 0.17042 0.17127 -2.37944 D29 1.69514 0.00081 0.00000 0.19770 0.19874 1.89387 D30 -0.73702 -0.00239 0.00000 -0.09114 -0.09088 -0.82790 D31 1.19011 -0.00307 0.00000 -0.09533 -0.09543 1.09468 D32 -2.99453 -0.00154 0.00000 -0.06629 -0.06663 -3.06117 D33 -2.97238 -0.00218 0.00000 -0.13196 -0.13163 -3.10401 D34 -1.04526 -0.00286 0.00000 -0.13615 -0.13618 -1.18144 D35 1.05328 -0.00133 0.00000 -0.10711 -0.10738 0.94590 D36 1.32707 -0.00086 0.00000 -0.09802 -0.09764 1.22943 D37 -3.02899 -0.00153 0.00000 -0.10220 -0.10219 -3.13118 D38 -0.93045 -0.00000 0.00000 -0.07316 -0.07339 -1.00384 D39 1.29375 0.00307 0.00000 -0.10571 -0.10474 1.18901 D40 -2.91053 0.00156 0.00000 -0.17047 -0.17042 -3.08095 D41 -0.87649 0.00055 0.00000 -0.18996 -0.19098 -1.06747 D42 -0.09834 0.00106 0.00000 -0.00725 -0.00722 -0.10555 D43 3.06308 -0.00034 0.00000 -0.00517 -0.00518 3.05790 D44 -2.72856 0.00145 0.00000 0.03586 0.03591 -2.69265 D45 0.43286 0.00005 0.00000 0.03793 0.03794 0.47080 D46 1.77659 0.00081 0.00000 0.03332 0.03331 1.80991 D47 0.00139 -0.00126 0.00000 0.00999 0.00995 0.01134 D48 -2.67163 -0.00029 0.00000 -0.02646 -0.02634 -2.69797 D49 -1.91622 0.00057 0.00000 -0.01126 -0.01120 -1.92742 D50 2.59176 -0.00150 0.00000 -0.03458 -0.03456 2.55720 D51 -0.08126 -0.00053 0.00000 -0.07104 -0.07085 -0.15212 D52 0.16162 -0.00035 0.00000 0.00171 0.00167 0.16328 D53 -2.99740 0.00089 0.00000 -0.00007 -0.00008 -2.99747 D54 2.98049 -0.00026 0.00000 0.00835 0.00839 2.98888 D55 -0.16160 -0.00053 0.00000 0.00333 0.00342 -0.15819 D56 -1.86046 0.00032 0.00000 0.00759 0.00781 -1.85264 D57 0.09798 0.00104 0.00000 -0.00905 -0.00903 0.08895 D58 2.80793 -0.00042 0.00000 0.01426 0.01433 2.82226 D59 1.28058 0.00002 0.00000 0.00198 0.00211 1.28269 D60 -3.04417 0.00074 0.00000 -0.01466 -0.01474 -3.05891 D61 -0.33423 -0.00072 0.00000 0.00865 0.00863 -0.32560 Item Value Threshold Converged? Maximum Force 0.006706 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.645792 0.001800 NO RMS Displacement 0.139389 0.001200 NO Predicted change in Energy=-3.561177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027845 -0.028018 0.010179 2 6 0 -0.005652 -0.047627 1.517027 3 6 0 1.180180 -0.050283 2.265050 4 6 0 1.207288 -0.120974 3.657135 5 6 0 0.067613 -0.188116 4.464603 6 6 0 0.159696 -0.260746 5.986088 7 8 0 -0.749105 -1.127149 6.639366 8 1 0 -0.494238 -2.042128 6.395387 9 1 0 -0.132891 0.734826 6.344998 10 1 0 1.205021 -0.421064 6.296232 11 1 0 -0.851880 0.269653 4.110869 12 1 0 2.171377 -0.295136 4.131194 13 1 0 2.116066 -0.197086 1.728104 14 1 0 -0.877640 0.423883 1.965227 15 1 0 0.701541 -0.793236 -0.384795 16 1 0 -0.965766 -0.198937 -0.415851 17 1 0 0.370046 0.952713 -0.347353 18 6 0 -0.958339 -1.973172 2.171360 19 6 0 0.108022 -2.862291 1.651646 20 8 0 0.801724 -3.375014 2.761940 21 6 0 0.117347 -3.040987 3.916483 22 8 0 0.448615 -3.514525 4.983907 23 6 0 -0.956423 -2.093441 3.571509 24 1 0 -1.792927 -1.914384 4.231559 25 8 0 0.428441 -3.147853 0.531041 26 1 0 -1.842933 -1.813205 1.568471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507347 0.000000 3 C 2.532354 1.402050 0.000000 4 C 3.834059 2.461029 1.394142 0.000000 5 C 4.457477 2.951832 2.468772 1.398346 0.000000 6 C 5.981892 4.477194 3.864170 2.557540 1.525999 7 O 6.764456 5.287386 4.900655 3.705883 2.505675 8 H 6.715660 5.292934 4.881681 3.752872 2.735135 9 H 6.382609 4.892620 4.357354 3.122993 2.104260 10 H 6.407394 4.944289 4.048274 2.656105 2.168600 11 H 4.204543 2.746777 2.763815 2.144443 1.086346 12 H 4.652832 3.410951 2.127186 1.088363 2.132706 13 H 2.709339 2.137423 1.088919 2.133736 3.418284 14 H 2.201438 1.087920 2.132921 2.739771 2.741337 15 H 1.093357 2.161708 2.793341 4.128548 4.927950 16 H 1.094522 2.163500 3.437210 4.617083 4.988670 17 H 1.098528 2.148893 2.913241 4.229622 4.954582 18 C 3.070323 2.245771 2.877419 3.213737 3.081877 19 C 3.276270 2.820173 3.071348 3.570040 3.881439 20 O 4.401529 3.643236 3.382892 3.399210 3.687044 21 C 4.934086 3.838323 3.577870 3.127573 2.905474 22 O 6.088575 4.923921 4.464117 3.721841 3.388190 23 C 4.232946 3.051265 3.232090 2.929096 2.340198 24 H 4.969269 3.748042 4.022610 3.542255 2.548709 25 O 3.188282 3.282073 3.628614 4.420527 4.935904 26 H 3.019102 2.548630 3.568239 4.065711 3.831276 6 7 8 9 10 6 C 0.000000 7 O 1.415396 0.000000 8 H 1.941257 0.980648 0.000000 9 H 1.097992 1.983261 2.800818 0.000000 10 H 1.102087 2.105922 2.350567 1.768748 0.000000 11 H 2.195690 2.890487 3.269750 2.392627 3.079569 12 H 2.736544 3.938577 3.909482 3.357291 2.374256 13 H 4.686349 5.761486 5.656978 5.219385 4.663471 14 H 4.208576 4.926439 5.084735 4.453508 4.879449 15 H 6.416018 7.180161 6.997177 6.951357 6.710300 16 H 6.500409 7.119313 7.071963 6.875659 7.057884 17 H 6.452070 7.375132 7.428365 6.714759 6.835326 18 C 4.328344 4.552210 4.250006 5.043201 4.909556 19 C 5.055501 5.350021 4.851645 5.918179 5.360520 20 O 4.528354 4.742615 4.081426 5.531961 4.623818 21 C 3.466237 3.439129 2.741664 4.496339 3.702734 22 O 3.416858 3.142394 2.247042 4.499744 3.444394 23 C 3.230276 3.223111 2.861911 4.045929 3.859119 24 H 3.102520 2.739861 2.526868 3.773680 3.934536 25 O 6.177795 6.540756 6.038586 7.013728 6.424631 26 H 5.092739 5.232696 5.017021 5.677316 5.794809 11 12 13 14 15 11 H 0.000000 12 H 3.075627 0.000000 13 H 3.834595 2.405726 0.000000 14 H 2.151332 3.808531 3.066612 0.000000 15 H 4.873791 4.775215 2.611631 3.081849 0.000000 16 H 4.552334 5.525083 3.754229 2.462764 1.770330 17 H 4.672838 4.985911 2.945869 2.680375 1.777534 18 C 2.967034 4.056091 3.578117 2.407255 3.268238 19 C 4.096127 4.122605 3.337875 3.445113 2.963165 20 O 4.223459 3.638193 3.591036 4.229259 4.071554 21 C 3.455072 3.435817 4.107512 4.099113 4.888217 22 O 4.095544 3.749599 4.938223 5.136384 6.024313 23 C 2.426119 3.651066 4.053948 2.987185 4.482379 24 H 2.381208 4.283426 4.949407 3.382530 5.365638 25 O 5.112116 4.912934 3.603896 4.064485 2.541173 26 H 3.432822 4.998677 4.279135 2.468556 3.365997 16 17 18 19 20 16 H 0.000000 17 H 1.765044 0.000000 18 C 3.137137 4.082808 0.000000 19 C 3.538506 4.314964 1.482484 0.000000 20 O 4.828027 5.346332 2.326320 1.406008 0.000000 21 C 5.293346 5.847547 2.311447 2.271895 1.383082 22 O 6.492380 6.955913 3.502244 3.412532 2.254171 23 C 4.414553 5.137710 1.405307 2.325950 2.321403 24 H 5.022487 5.819376 2.223604 3.341868 3.320456 25 O 3.396546 4.193999 2.448199 1.199988 2.273291 26 H 2.704223 4.027153 1.082391 2.216692 3.295121 21 22 23 24 25 21 C 0.000000 22 O 1.213825 0.000000 23 C 1.473035 2.447137 0.000000 24 H 2.240012 2.854993 1.080493 0.000000 25 O 3.401385 4.467983 3.503438 4.488847 0.000000 26 H 3.295953 4.450942 2.208301 2.665478 2.831375 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.116667 -1.563510 -0.330431 2 6 0 -1.611372 -1.509052 -0.273724 3 6 0 -0.934441 -1.529401 0.953914 4 6 0 0.451527 -1.428505 1.065913 5 6 0 1.322547 -1.305129 -0.021043 6 6 0 2.833799 -1.201576 0.163531 7 8 0 3.517956 -0.290782 -0.676546 8 1 0 3.237264 0.609445 -0.407341 9 1 0 3.233363 -2.178493 -0.139073 10 1 0 3.078133 -1.069487 1.230043 11 1 0 1.034571 -1.739622 -0.974161 12 1 0 0.863872 -1.276188 2.061555 13 1 0 -1.528744 -1.426116 1.860490 14 1 0 -1.101482 -1.940910 -1.132258 15 1 0 -3.568960 -0.830343 0.342864 16 1 0 -3.487747 -1.368960 -1.341583 17 1 0 -3.469677 -2.562921 -0.041771 18 6 0 -0.949359 0.461518 -1.123479 19 6 0 -1.552175 1.302528 -0.061842 20 8 0 -0.497265 1.816440 0.712702 21 6 0 0.703200 1.531481 0.087723 22 8 0 1.737528 2.017430 0.496854 23 6 0 0.444928 0.612978 -1.034542 24 1 0 1.157044 0.476889 -1.835689 25 8 0 -2.696254 1.552023 0.200468 26 1 0 -1.495280 0.317836 -2.047003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0483817 0.5834946 0.4374467 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 927.1893358559 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999510 -0.004415 0.003866 -0.030753 Ang= -3.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.102643998 A.U. after 14 cycles NFock= 14 Conv=0.47D-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 -0.001890156 -0.001830654 0.000298444 2 6 0.004768573 0.006541416 0.001694606 3 6 -0.007304632 -0.002487274 -0.007760457 4 6 -0.005092789 -0.000902999 0.011089971 5 6 0.003958215 0.001614111 -0.000358377 6 6 -0.000576918 0.007679935 -0.001627432 7 8 0.001822963 -0.009882406 -0.008247588 8 1 0.000343450 0.002973364 0.001440453 9 1 0.003245458 0.001516957 0.001138283 10 1 -0.001378469 -0.003484740 -0.000603806 11 1 -0.000639118 -0.002256494 -0.002040913 12 1 0.000478592 -0.000634827 0.000720484 13 1 0.000256525 -0.000107997 0.000280992 14 1 -0.000054651 -0.001758066 0.000925062 15 1 0.000202880 0.000002100 -0.000312014 16 1 0.000179749 -0.000509866 -0.000041639 17 1 0.000117130 0.000094635 0.000475165 18 6 -0.000960527 -0.004772913 0.006230007 19 6 0.001467624 0.000970478 0.003500463 20 8 -0.000571739 0.000675429 -0.004336888 21 6 0.004780908 -0.002930998 0.010981624 22 8 -0.005397721 0.006079128 -0.001836179 23 6 0.001544621 0.001002589 -0.010503931 24 1 0.000756592 -0.000785756 0.001275080 25 8 -0.000881332 -0.001199230 -0.001373225 26 1 0.000824772 0.004394079 -0.001008184 ------------------------------------------------------------------- Cartesian Forces: Max 0.011089971 RMS 0.003772501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013290504 RMS 0.003195142 Search for a saddle point. Step number 29 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04725 -0.00125 0.00664 0.00887 0.01349 Eigenvalues --- 0.01496 0.01968 0.02024 0.02127 0.02248 Eigenvalues --- 0.02600 0.02782 0.03537 0.03880 0.04613 Eigenvalues --- 0.04717 0.05537 0.05702 0.06265 0.06426 Eigenvalues --- 0.07107 0.07278 0.07403 0.07858 0.08369 Eigenvalues --- 0.10783 0.12223 0.13658 0.13985 0.15176 Eigenvalues --- 0.15418 0.15792 0.15969 0.15996 0.16028 Eigenvalues --- 0.16160 0.16561 0.17154 0.19648 0.22291 Eigenvalues --- 0.23520 0.24371 0.24804 0.25089 0.25618 Eigenvalues --- 0.31607 0.32028 0.32474 0.33407 0.33734 Eigenvalues --- 0.34184 0.34340 0.34436 0.34452 0.34914 Eigenvalues --- 0.34953 0.34984 0.35251 0.35530 0.35709 Eigenvalues --- 0.35796 0.39194 0.41223 0.42060 0.44661 Eigenvalues --- 0.46289 0.47690 0.49919 0.53574 0.54497 Eigenvalues --- 1.03127 1.03350 Eigenvectors required to have negative eigenvalues: R13 D48 D9 D16 D58 1 -0.57639 0.25289 0.21716 -0.18951 -0.16411 D10 D46 D61 D50 D45 1 0.16392 0.16106 -0.15164 -0.13968 0.13049 RFO step: Lambda0=9.189633484D-05 Lambda=-5.97095717D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10669496 RMS(Int)= 0.00789828 Iteration 2 RMS(Cart)= 0.00895124 RMS(Int)= 0.00026861 Iteration 3 RMS(Cart)= 0.00007226 RMS(Int)= 0.00026322 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00026322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84847 -0.00048 0.00000 -0.00400 -0.00400 2.84447 R2 2.06614 0.00024 0.00000 0.00033 0.00033 2.06648 R3 2.06835 -0.00007 0.00000 0.00017 0.00017 2.06851 R4 2.07592 -0.00003 0.00000 0.00070 0.00070 2.07661 R5 2.64949 -0.00443 0.00000 -0.01105 -0.01105 2.63844 R6 2.05587 -0.00034 0.00000 -0.00110 -0.00110 2.05477 R7 2.63455 0.00450 0.00000 0.00734 0.00734 2.64189 R8 2.05776 0.00010 0.00000 0.00022 0.00022 2.05798 R9 2.64249 -0.01113 0.00000 -0.00779 -0.00779 2.63470 R10 2.05671 0.00084 0.00000 0.00153 0.00153 2.05824 R11 2.88372 -0.00761 0.00000 -0.01084 -0.01084 2.87288 R12 2.05290 0.00026 0.00000 0.00021 0.00021 2.05311 R13 4.42233 -0.00460 0.00000 -0.10952 -0.10952 4.31281 R14 2.67471 -0.00030 0.00000 0.00284 0.00284 2.67756 R15 2.07490 0.00088 0.00000 0.00095 0.00095 2.07586 R16 2.08264 -0.00097 0.00000 -0.00431 -0.00431 2.07834 R17 1.85316 -0.00304 0.00000 -0.00541 -0.00541 1.84774 R18 2.80149 0.00076 0.00000 -0.00466 -0.00458 2.79691 R19 2.65565 -0.00631 0.00000 -0.01228 -0.01221 2.64344 R20 2.04542 0.00054 0.00000 -0.00095 -0.00095 2.04447 R21 2.65697 -0.00042 0.00000 0.00428 0.00425 2.66122 R22 2.26765 0.00133 0.00000 0.00093 0.00093 2.26858 R23 2.61365 0.00186 0.00000 0.00385 0.00377 2.61741 R24 2.29380 -0.00546 0.00000 -0.00371 -0.00371 2.29009 R25 2.78363 -0.00253 0.00000 0.00056 0.00052 2.78415 R26 2.04184 0.00006 0.00000 0.00032 0.00032 2.04215 A1 1.94520 0.00038 0.00000 0.00104 0.00104 1.94624 A2 1.94648 0.00021 0.00000 0.00258 0.00258 1.94905 A3 1.92186 -0.00077 0.00000 -0.00124 -0.00124 1.92062 A4 1.88542 -0.00028 0.00000 -0.00193 -0.00193 1.88349 A5 1.89158 0.00005 0.00000 -0.00006 -0.00006 1.89152 A6 1.87079 0.00043 0.00000 -0.00052 -0.00052 1.87027 A7 2.11131 0.00304 0.00000 0.01383 0.01334 2.12465 A8 2.00867 -0.00015 0.00000 0.00711 0.00660 2.01527 A9 2.04759 -0.00180 0.00000 0.00465 0.00411 2.05170 A10 2.15229 -0.00446 0.00000 -0.00034 -0.00035 2.15195 A11 2.05341 0.00267 0.00000 0.00234 0.00234 2.05575 A12 2.05876 0.00176 0.00000 -0.00245 -0.00245 2.05631 A13 2.16903 -0.01033 0.00000 -0.00792 -0.00811 2.16091 A14 2.04909 0.00565 0.00000 0.00084 0.00065 2.04974 A15 2.05189 0.00448 0.00000 0.00166 0.00147 2.05336 A16 2.12803 0.00236 0.00000 -0.01264 -0.01291 2.11512 A17 2.07325 -0.00270 0.00000 0.00748 0.00714 2.08039 A18 1.74707 0.00253 0.00000 0.01929 0.01849 1.76556 A19 1.97772 0.00222 0.00000 0.01669 0.01701 1.99473 A20 1.94782 -0.00781 0.00000 -0.05122 -0.05127 1.89656 A21 1.41865 0.00080 0.00000 0.01497 0.01536 1.43401 A22 2.03821 -0.01329 0.00000 -0.03528 -0.03590 2.00230 A23 1.84074 0.00445 0.00000 0.03493 0.03526 1.87600 A24 1.92276 0.00326 0.00000 -0.00745 -0.00857 1.91419 A25 1.80602 0.00651 0.00000 0.03461 0.03511 1.84113 A26 1.97152 0.00183 0.00000 -0.01874 -0.01992 1.95160 A27 1.86780 -0.00140 0.00000 0.00319 0.00330 1.87110 A28 1.86443 -0.00096 0.00000 -0.01694 -0.01694 1.84749 A29 1.87232 -0.00182 0.00000 0.00027 -0.00004 1.87228 A30 2.07285 0.00135 0.00000 0.01461 0.01393 2.08678 A31 2.17574 0.00097 0.00000 0.01625 0.01567 2.19141 A32 1.87210 0.00107 0.00000 0.00163 0.00173 1.87384 A33 2.29451 -0.00101 0.00000 -0.00106 -0.00111 2.29339 A34 2.11638 -0.00006 0.00000 -0.00052 -0.00058 2.11580 A35 1.90391 -0.00160 0.00000 -0.00267 -0.00272 1.90119 A36 2.09997 0.00788 0.00000 0.01662 0.01665 2.11662 A37 1.89711 -0.00151 0.00000 -0.00515 -0.00522 1.89190 A38 2.28608 -0.00637 0.00000 -0.01147 -0.01143 2.27465 A39 1.88720 0.00116 0.00000 0.02440 0.02437 1.91157 A40 1.68643 -0.00435 0.00000 -0.01694 -0.01701 1.66942 A41 1.54151 0.00027 0.00000 0.01709 0.01683 1.55834 A42 1.86437 0.00389 0.00000 0.00588 0.00599 1.87036 A43 2.20607 0.00074 0.00000 0.00409 0.00345 2.20952 A44 2.12690 -0.00378 0.00000 -0.02331 -0.02329 2.10361 D1 0.86453 -0.00109 0.00000 -0.20973 -0.20978 0.65475 D2 -2.78866 0.00055 0.00000 -0.15621 -0.15616 -2.94482 D3 2.97330 -0.00105 0.00000 -0.20968 -0.20974 2.76357 D4 -0.67989 0.00059 0.00000 -0.15617 -0.15611 -0.83600 D5 -1.23529 -0.00089 0.00000 -0.20950 -0.20956 -1.44485 D6 1.39470 0.00075 0.00000 -0.15599 -0.15593 1.23877 D7 -3.09616 0.00115 0.00000 0.03347 0.03349 -3.06267 D8 -0.16582 0.00125 0.00000 0.03068 0.03070 -0.13512 D9 0.56793 -0.00103 0.00000 -0.02195 -0.02197 0.54596 D10 -2.78492 -0.00093 0.00000 -0.02474 -0.02476 -2.80968 D11 -0.00753 0.00100 0.00000 0.01485 0.01484 0.00732 D12 2.95571 0.00027 0.00000 -0.02129 -0.02127 2.93443 D13 -2.93726 0.00080 0.00000 0.01711 0.01709 -2.92016 D14 0.02598 0.00007 0.00000 -0.01904 -0.01903 0.00695 D15 -3.13911 -0.00384 0.00000 -0.07327 -0.07337 3.07070 D16 -0.50393 0.00101 0.00000 -0.04230 -0.04238 -0.54631 D17 0.98900 0.00292 0.00000 -0.01372 -0.01352 0.97548 D18 0.18110 -0.00321 0.00000 -0.03700 -0.03711 0.14400 D19 2.81628 0.00163 0.00000 -0.00603 -0.00611 2.81017 D20 -1.97397 0.00354 0.00000 0.02256 0.02275 -1.95122 D21 -2.44452 0.00567 0.00000 -0.10693 -0.10748 -2.55200 D22 1.84484 0.00164 0.00000 -0.15480 -0.15492 1.68992 D23 -0.16503 -0.00067 0.00000 -0.17368 -0.17370 -0.33873 D24 1.17833 0.00238 0.00000 -0.13448 -0.13496 1.04337 D25 -0.81550 -0.00165 0.00000 -0.18234 -0.18241 -0.99790 D26 -2.82537 -0.00396 0.00000 -0.20122 -0.20118 -3.02655 D27 -0.38562 0.00393 0.00000 -0.13643 -0.13635 -0.52197 D28 -2.37944 -0.00010 0.00000 -0.18430 -0.18380 -2.56323 D29 1.89387 -0.00241 0.00000 -0.20318 -0.20257 1.69130 D30 -0.82790 0.00285 0.00000 0.04839 0.04843 -0.77947 D31 1.09468 0.00563 0.00000 0.05406 0.05393 1.14861 D32 -3.06117 0.00169 0.00000 0.03196 0.03170 -3.02947 D33 -3.10401 0.00274 0.00000 0.08008 0.08021 -3.02380 D34 -1.18144 0.00552 0.00000 0.08575 0.08571 -1.09573 D35 0.94590 0.00158 0.00000 0.06365 0.06348 1.00938 D36 1.22943 0.00000 0.00000 0.05628 0.05659 1.28602 D37 -3.13118 0.00278 0.00000 0.06195 0.06209 -3.06909 D38 -1.00384 -0.00116 0.00000 0.03986 0.03986 -0.96398 D39 1.18901 -0.00236 0.00000 0.14759 0.14811 1.33712 D40 -3.08095 0.00078 0.00000 0.19597 0.19596 -2.88499 D41 -1.06747 0.00376 0.00000 0.21117 0.21064 -0.85682 D42 -0.10555 -0.00116 0.00000 0.01506 0.01510 -0.09046 D43 3.05790 -0.00082 0.00000 0.01275 0.01276 3.07066 D44 -2.69265 -0.00216 0.00000 -0.03726 -0.03726 -2.72991 D45 0.47080 -0.00182 0.00000 -0.03958 -0.03960 0.43121 D46 1.80991 -0.00142 0.00000 -0.02650 -0.02651 1.78340 D47 0.01134 0.00143 0.00000 -0.01932 -0.01939 -0.00805 D48 -2.69797 0.00025 0.00000 0.01832 0.01842 -2.67956 D49 -1.92742 -0.00028 0.00000 0.02860 0.02869 -1.89873 D50 2.55720 0.00258 0.00000 0.03578 0.03581 2.59301 D51 -0.15212 0.00140 0.00000 0.07343 0.07361 -0.07850 D52 0.16328 0.00014 0.00000 -0.00445 -0.00447 0.15882 D53 -2.99747 -0.00017 0.00000 -0.00243 -0.00243 -2.99990 D54 2.98888 0.00066 0.00000 -0.00718 -0.00706 2.98183 D55 -0.15819 0.00097 0.00000 -0.00698 -0.00690 -0.16509 D56 -1.85264 -0.00198 0.00000 -0.00417 -0.00406 -1.85670 D57 0.08895 -0.00140 0.00000 0.01716 0.01717 0.10612 D58 2.82226 0.00095 0.00000 -0.01057 -0.01040 2.81186 D59 1.28269 -0.00156 0.00000 -0.00382 -0.00377 1.27892 D60 -3.05891 -0.00099 0.00000 0.01751 0.01747 -3.04144 D61 -0.32560 0.00137 0.00000 -0.01021 -0.01010 -0.33570 Item Value Threshold Converged? Maximum Force 0.013291 0.000450 NO RMS Force 0.003195 0.000300 NO Maximum Displacement 0.571288 0.001800 NO RMS Displacement 0.107993 0.001200 NO Predicted change in Energy=-3.543128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009477 -0.036153 0.003479 2 6 0 -0.012110 -0.014628 1.508554 3 6 0 1.173988 -0.018937 2.245123 4 6 0 1.210467 -0.091608 3.640785 5 6 0 0.073449 -0.175671 4.443268 6 6 0 0.184064 -0.343846 5.950147 7 8 0 -0.842970 -1.124382 6.536298 8 1 0 -0.622768 -2.054325 6.329467 9 1 0 0.088654 0.653117 6.401428 10 1 0 1.183589 -0.723376 6.207994 11 1 0 -0.844785 0.302069 4.113108 12 1 0 2.174586 -0.287350 4.108184 13 1 0 2.107156 -0.168145 1.703892 14 1 0 -0.887957 0.436999 1.968149 15 1 0 0.790390 -0.671373 -0.387064 16 1 0 -0.958797 -0.405520 -0.397182 17 1 0 0.133649 0.980823 -0.387478 18 6 0 -0.918044 -1.959876 2.177671 19 6 0 0.158860 -2.864218 1.716125 20 8 0 0.820496 -3.348477 2.861081 21 6 0 0.104296 -2.974126 3.985959 22 8 0 0.381322 -3.410329 5.082130 23 6 0 -0.944431 -2.024526 3.574774 24 1 0 -1.796819 -1.838135 4.212363 25 8 0 0.509289 -3.183350 0.613170 26 1 0 -1.773066 -1.778957 1.539952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505231 0.000000 3 C 2.534926 1.396202 0.000000 4 C 3.836839 2.459071 1.398029 0.000000 5 C 4.442754 2.940374 2.463248 1.394223 0.000000 6 C 5.957767 4.458096 3.848729 2.539740 1.520264 7 O 6.675078 5.215371 4.868707 3.696921 2.473995 8 H 6.668378 5.270149 4.904386 3.800266 2.751691 9 H 6.435718 4.939256 4.347928 3.071519 2.126385 10 H 6.355445 4.900689 4.025006 2.643939 2.155609 11 H 4.207277 2.752698 2.769089 2.145258 1.086459 12 H 4.656375 3.407946 2.131722 1.089175 2.130618 13 H 2.718264 2.133780 1.089035 2.135758 3.411774 14 H 2.203526 1.087337 2.129837 2.735054 2.725046 15 H 1.093534 2.160715 2.738838 4.090986 4.908344 16 H 1.094609 2.163525 3.417600 4.594499 4.954626 17 H 1.098896 2.146417 3.002068 4.305409 4.967616 18 C 3.041926 2.247759 2.854538 3.187740 3.049487 19 C 3.310505 2.862251 3.066911 3.535189 3.830520 20 O 4.452666 3.692846 3.404438 3.371530 3.623271 21 C 4.950230 3.861310 3.592755 3.106714 2.835742 22 O 6.109868 4.945303 4.492045 3.711990 3.311487 23 C 4.193079 3.029551 3.205941 2.895534 2.282242 24 H 4.914920 3.717654 4.000651 3.524320 2.512967 25 O 3.247413 3.333822 3.621961 4.383717 4.889350 26 H 2.916909 2.492952 3.504292 4.020214 3.795969 6 7 8 9 10 6 C 0.000000 7 O 1.416901 0.000000 8 H 1.928885 0.977783 0.000000 9 H 1.098495 2.011371 2.800274 0.000000 10 H 1.099808 2.091776 2.247021 1.769472 0.000000 11 H 2.202374 2.811871 3.242550 2.496188 3.091017 12 H 2.712600 3.962576 3.985159 3.239531 2.362498 13 H 4.664744 5.741932 5.692636 5.178385 4.631219 14 H 4.197053 4.827828 5.029723 4.544715 4.859429 15 H 6.374571 7.127835 7.001526 6.952002 6.606974 16 H 6.449691 6.971608 6.933923 6.959810 6.951201 17 H 6.474780 7.302352 7.409564 6.796959 6.892526 18 C 4.249443 4.438616 4.163354 5.067671 4.710550 19 C 4.927459 5.221566 4.748662 5.859064 5.080369 20 O 4.356051 4.606618 3.973354 5.392810 4.269053 21 C 3.283713 3.289847 2.620436 4.357938 3.341883 22 O 3.193068 2.973054 2.098284 4.282265 3.021740 23 C 3.120991 3.096963 2.773570 4.028276 3.627024 24 H 3.029305 2.611502 2.430486 3.814885 3.756069 25 O 6.054080 6.414935 5.935681 6.956964 6.148837 26 H 5.033857 5.124160 4.933404 5.745862 5.625537 11 12 13 14 15 11 H 0.000000 12 H 3.076368 0.000000 13 H 3.839190 2.408189 0.000000 14 H 2.149632 3.805733 3.067040 0.000000 15 H 4.885994 4.719188 2.521748 3.097155 0.000000 16 H 4.566880 5.489114 3.724369 2.511901 1.769303 17 H 4.655460 5.097515 3.096561 2.624576 1.777938 18 C 2.977864 4.011057 3.547760 2.406203 3.340188 19 C 4.096120 4.052820 3.326382 3.472373 3.103354 20 O 4.203238 3.572020 3.620649 4.248054 4.209304 21 C 3.413264 3.394084 4.134345 4.085571 4.989662 22 O 4.027933 3.730599 4.990266 5.109783 6.130359 23 C 2.390142 3.609790 4.032188 2.939990 4.531754 24 H 2.344503 4.264721 4.931766 3.322463 5.404602 25 O 5.121643 4.834786 3.582502 4.110376 2.718366 26 H 3.437078 4.940108 4.204488 2.424300 3.392851 16 17 18 19 20 16 H 0.000000 17 H 1.765071 0.000000 18 C 3.007915 4.041504 0.000000 19 C 3.429347 4.382935 1.480061 0.000000 20 O 4.737421 5.455981 2.327613 1.408259 0.000000 21 C 5.190359 5.896561 2.311663 2.273148 1.385074 22 O 6.391217 7.018559 3.496862 3.417267 2.264897 23 C 4.289268 5.088597 1.398846 2.318816 2.318872 24 H 4.899243 5.729901 2.219693 3.332976 3.310201 25 O 3.300368 4.299156 2.445779 1.200482 2.275351 26 H 2.510349 3.868712 1.081888 2.222873 3.306862 21 22 23 24 25 21 C 0.000000 22 O 1.211861 0.000000 23 C 1.473309 2.439302 0.000000 24 H 2.226200 2.823577 1.080660 0.000000 25 O 3.403454 4.476550 3.496752 4.481286 0.000000 26 H 3.306942 4.455310 2.210756 2.673172 2.835558 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.176161 -1.451015 -0.379288 2 6 0 -1.674538 -1.482110 -0.279888 3 6 0 -1.020581 -1.507368 0.953434 4 6 0 0.369685 -1.444410 1.086407 5 6 0 1.248266 -1.341677 0.008725 6 6 0 2.744904 -1.185503 0.225257 7 8 0 3.403609 -0.387384 -0.742588 8 1 0 3.186850 0.539044 -0.517186 9 1 0 3.196696 -2.183114 0.139543 10 1 0 2.935847 -0.828657 1.247890 11 1 0 0.979148 -1.797949 -0.939845 12 1 0 0.771193 -1.271908 2.084073 13 1 0 -1.623460 -1.374287 1.850554 14 1 0 -1.158512 -1.918217 -1.131844 15 1 0 -3.617205 -0.830208 0.405503 16 1 0 -3.509297 -1.059282 -1.345587 17 1 0 -3.581006 -2.468244 -0.284852 18 6 0 -0.935550 0.477372 -1.096435 19 6 0 -1.464994 1.361885 -0.034406 20 8 0 -0.365452 1.824838 0.713842 21 6 0 0.803792 1.458386 0.068076 22 8 0 1.880661 1.881666 0.428347 23 6 0 0.460401 0.533620 -1.026242 24 1 0 1.153719 0.361055 -1.837019 25 8 0 -2.587689 1.680655 0.246836 26 1 0 -1.514348 0.318492 -1.996564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0642123 0.5942336 0.4471842 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.1549506963 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999798 0.002524 -0.001552 0.019883 Ang= 2.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106333371 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.000208042 -0.000176008 0.000105515 2 6 0.001998749 0.001546553 0.000075673 3 6 -0.002132137 -0.000167847 -0.002614960 4 6 -0.002018860 -0.001038784 0.003404536 5 6 0.001859208 0.001993893 0.001029870 6 6 0.000114302 0.001982955 -0.000542241 7 8 0.000498921 -0.002984990 -0.003410026 8 1 0.000596247 0.000574290 0.000690631 9 1 0.000730241 0.000245197 0.000297556 10 1 -0.000390050 -0.000873630 -0.000106242 11 1 -0.000304290 -0.000755303 -0.000828765 12 1 0.000138096 -0.000299840 0.000055743 13 1 0.000071498 -0.000155499 0.000164398 14 1 -0.000352421 -0.000934216 0.000310648 15 1 -0.000158945 -0.000051968 -0.000021364 16 1 0.000038777 0.000013202 -0.000051530 17 1 0.000049864 0.000075422 0.000083658 18 6 -0.001015008 -0.001102656 0.002506892 19 6 0.001766821 0.001290692 0.000519376 20 8 -0.000399752 -0.000060333 -0.001215926 21 6 0.001156629 -0.000638594 0.003171195 22 8 -0.001724887 0.002344506 -0.000280322 23 6 -0.000196427 -0.001618913 -0.003559904 24 1 0.000388942 0.000273365 0.000517056 25 8 -0.000757078 -0.000766866 -0.000049196 26 1 0.000249603 0.001285373 -0.000252270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559904 RMS 0.001280704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004301452 RMS 0.001097743 Search for a saddle point. Step number 30 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04755 -0.00014 0.00208 0.00840 0.01304 Eigenvalues --- 0.01354 0.01934 0.02049 0.02133 0.02259 Eigenvalues --- 0.02542 0.02822 0.03487 0.03879 0.04620 Eigenvalues --- 0.04810 0.05545 0.05747 0.06320 0.06415 Eigenvalues --- 0.07107 0.07280 0.07444 0.07936 0.08860 Eigenvalues --- 0.10785 0.12274 0.13746 0.14058 0.15224 Eigenvalues --- 0.15444 0.15810 0.15976 0.15996 0.16028 Eigenvalues --- 0.16169 0.16572 0.17380 0.19904 0.22302 Eigenvalues --- 0.23541 0.24646 0.24809 0.25108 0.26406 Eigenvalues --- 0.31626 0.32045 0.32488 0.33407 0.33737 Eigenvalues --- 0.34335 0.34422 0.34436 0.34751 0.34923 Eigenvalues --- 0.34953 0.34988 0.35253 0.35606 0.35790 Eigenvalues --- 0.36536 0.40311 0.41265 0.42133 0.44828 Eigenvalues --- 0.46297 0.47695 0.50158 0.53586 0.54700 Eigenvalues --- 1.03182 1.03354 Eigenvectors required to have negative eigenvalues: R13 D48 D9 D16 D58 1 -0.58761 0.26038 0.21840 -0.19531 -0.16883 D10 D46 D50 D61 D24 1 0.15914 0.15796 -0.15520 -0.15420 0.13603 RFO step: Lambda0=8.160629107D-05 Lambda=-1.08691373D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13245401 RMS(Int)= 0.01065872 Iteration 2 RMS(Cart)= 0.02405892 RMS(Int)= 0.00069903 Iteration 3 RMS(Cart)= 0.00026315 RMS(Int)= 0.00067517 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00067517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84447 -0.00012 0.00000 -0.00088 -0.00088 2.84359 R2 2.06648 -0.00008 0.00000 -0.00148 -0.00148 2.06500 R3 2.06851 -0.00002 0.00000 0.00026 0.00026 2.06877 R4 2.07661 0.00005 0.00000 -0.00026 -0.00026 2.07635 R5 2.63844 -0.00143 0.00000 0.01223 0.01223 2.65067 R6 2.05477 0.00003 0.00000 -0.00046 -0.00046 2.05431 R7 2.64189 0.00197 0.00000 0.00193 0.00193 2.64382 R8 2.05798 0.00000 0.00000 -0.00135 -0.00135 2.05663 R9 2.63470 -0.00304 0.00000 -0.00272 -0.00272 2.63198 R10 2.05824 0.00020 0.00000 -0.00018 -0.00018 2.05806 R11 2.87288 -0.00281 0.00000 -0.01811 -0.01811 2.85477 R12 2.05311 0.00018 0.00000 0.00144 0.00144 2.05455 R13 4.31281 -0.00109 0.00000 -0.10707 -0.10707 4.20574 R14 2.67756 -0.00059 0.00000 0.00432 0.00432 2.68187 R15 2.07586 0.00028 0.00000 0.00031 0.00031 2.07617 R16 2.07834 -0.00008 0.00000 -0.00294 -0.00294 2.07539 R17 1.84774 -0.00056 0.00000 -0.00276 -0.00276 1.84498 R18 2.79691 0.00062 0.00000 0.00037 0.00057 2.79748 R19 2.64344 -0.00253 0.00000 0.00389 0.00425 2.64769 R20 2.04447 0.00017 0.00000 0.00119 0.00119 2.04567 R21 2.66122 0.00005 0.00000 0.01322 0.01303 2.67425 R22 2.26858 0.00003 0.00000 0.00052 0.00052 2.26910 R23 2.61741 0.00050 0.00000 -0.00431 -0.00472 2.61269 R24 2.29009 -0.00149 0.00000 -0.00058 -0.00058 2.28951 R25 2.78415 -0.00154 0.00000 -0.00968 -0.00967 2.77448 R26 2.04215 0.00004 0.00000 0.00096 0.00096 2.04311 A1 1.94624 0.00009 0.00000 0.00343 0.00343 1.94968 A2 1.94905 0.00009 0.00000 0.00170 0.00170 1.95075 A3 1.92062 -0.00017 0.00000 -0.00582 -0.00582 1.91480 A4 1.88349 -0.00011 0.00000 -0.00514 -0.00514 1.87835 A5 1.89152 0.00006 0.00000 0.00518 0.00519 1.89671 A6 1.87027 0.00004 0.00000 0.00071 0.00071 1.87098 A7 2.12465 0.00048 0.00000 -0.00007 -0.00052 2.12413 A8 2.01527 -0.00010 0.00000 -0.01490 -0.01536 1.99992 A9 2.05170 -0.00018 0.00000 -0.00768 -0.00820 2.04350 A10 2.15195 0.00006 0.00000 -0.01521 -0.01528 2.13666 A11 2.05575 0.00013 0.00000 0.00600 0.00592 2.06168 A12 2.05631 -0.00015 0.00000 0.01342 0.01336 2.06966 A13 2.16091 -0.00092 0.00000 -0.05477 -0.05481 2.10610 A14 2.04974 0.00052 0.00000 0.02973 0.02969 2.07943 A15 2.05336 0.00042 0.00000 0.02923 0.02919 2.08255 A16 2.11512 0.00022 0.00000 0.03255 0.03063 2.14575 A17 2.08039 -0.00064 0.00000 -0.04419 -0.04497 2.03542 A18 1.76556 0.00228 0.00000 -0.01553 -0.01533 1.75022 A19 1.99473 0.00104 0.00000 0.03971 0.04006 2.03479 A20 1.89656 -0.00374 0.00000 -0.06936 -0.06818 1.82837 A21 1.43401 0.00002 0.00000 0.01972 0.02081 1.45482 A22 2.00230 -0.00430 0.00000 -0.03350 -0.03381 1.96850 A23 1.87600 0.00128 0.00000 0.02613 0.02633 1.90232 A24 1.91419 0.00113 0.00000 0.00000 -0.00072 1.91347 A25 1.84113 0.00247 0.00000 0.03242 0.03278 1.87391 A26 1.95160 0.00014 0.00000 -0.01786 -0.01848 1.93311 A27 1.87110 -0.00040 0.00000 -0.00187 -0.00185 1.86926 A28 1.84749 -0.00059 0.00000 -0.00472 -0.00472 1.84277 A29 1.87228 -0.00078 0.00000 -0.00961 -0.01004 1.86225 A30 2.08678 0.00072 0.00000 0.03061 0.02897 2.11575 A31 2.19141 0.00019 0.00000 0.02690 0.02483 2.21624 A32 1.87384 0.00020 0.00000 0.00307 0.00324 1.87708 A33 2.29339 -0.00023 0.00000 0.00474 0.00452 2.29791 A34 2.11580 0.00003 0.00000 -0.00820 -0.00841 2.10739 A35 1.90119 -0.00060 0.00000 0.00126 0.00080 1.90199 A36 2.11662 0.00299 0.00000 0.03434 0.03431 2.15093 A37 1.89190 -0.00042 0.00000 -0.00059 -0.00060 1.89130 A38 2.27465 -0.00257 0.00000 -0.03383 -0.03388 2.24077 A39 1.91157 0.00055 0.00000 -0.03084 -0.03040 1.88117 A40 1.66942 -0.00198 0.00000 0.01472 0.01495 1.68438 A41 1.55834 0.00003 0.00000 -0.06006 -0.05922 1.49912 A42 1.87036 0.00165 0.00000 0.01274 0.01255 1.88291 A43 2.20952 0.00012 0.00000 0.05377 0.05193 2.26145 A44 2.10361 -0.00131 0.00000 -0.03041 -0.03173 2.07188 D1 0.65475 -0.00014 0.00000 -0.16078 -0.16086 0.49389 D2 -2.94482 0.00027 0.00000 -0.21623 -0.21615 3.12222 D3 2.76357 -0.00015 0.00000 -0.16378 -0.16386 2.59971 D4 -0.83600 0.00026 0.00000 -0.21923 -0.21915 -1.05516 D5 -1.44485 -0.00015 0.00000 -0.16563 -0.16571 -1.61056 D6 1.23877 0.00025 0.00000 -0.22109 -0.22100 1.01776 D7 -3.06267 -0.00028 0.00000 -0.08394 -0.08393 3.13658 D8 -0.13512 -0.00008 0.00000 -0.05900 -0.05903 -0.19415 D9 0.54596 -0.00071 0.00000 -0.02566 -0.02564 0.52032 D10 -2.80968 -0.00052 0.00000 -0.00072 -0.00073 -2.81041 D11 0.00732 -0.00001 0.00000 0.01726 0.01728 0.02460 D12 2.93443 0.00014 0.00000 0.04464 0.04466 2.97910 D13 -2.92016 -0.00024 0.00000 -0.00683 -0.00686 -2.92702 D14 0.00695 -0.00009 0.00000 0.02054 0.02052 0.02747 D15 3.07070 -0.00118 0.00000 0.03556 0.03604 3.10674 D16 -0.54631 0.00055 0.00000 0.11304 0.11202 -0.43429 D17 0.97548 0.00172 0.00000 0.11982 0.12037 1.09585 D18 0.14400 -0.00134 0.00000 0.00810 0.00858 0.15258 D19 2.81017 0.00040 0.00000 0.08559 0.08456 2.89473 D20 -1.95122 0.00156 0.00000 0.09237 0.09291 -1.85831 D21 -2.55200 0.00219 0.00000 0.20458 0.20520 -2.34680 D22 1.68992 0.00076 0.00000 0.16612 0.16701 1.85693 D23 -0.33873 -0.00007 0.00000 0.15387 0.15475 -0.18398 D24 1.04337 0.00095 0.00000 0.15195 0.15074 1.19410 D25 -0.99790 -0.00048 0.00000 0.11350 0.11254 -0.88536 D26 -3.02655 -0.00131 0.00000 0.10124 0.10029 -2.92626 D27 -0.52197 0.00225 0.00000 0.14719 0.14726 -0.37470 D28 -2.56323 0.00083 0.00000 0.10873 0.10907 -2.45417 D29 1.69130 -0.00000 0.00000 0.09648 0.09681 1.78811 D30 -0.77947 0.00068 0.00000 -0.20970 -0.20836 -0.98783 D31 1.14861 0.00178 0.00000 -0.19707 -0.19613 0.95248 D32 -3.02947 0.00038 0.00000 -0.23347 -0.23372 3.02000 D33 -3.02380 0.00104 0.00000 -0.20267 -0.20268 3.05670 D34 -1.09573 0.00214 0.00000 -0.19004 -0.19044 -1.28617 D35 1.00938 0.00074 0.00000 -0.22643 -0.22803 0.78135 D36 1.28602 -0.00009 0.00000 -0.25106 -0.25041 1.03561 D37 -3.06909 0.00102 0.00000 -0.23843 -0.23817 2.97592 D38 -0.96398 -0.00038 0.00000 -0.27483 -0.27576 -1.23974 D39 1.33712 -0.00039 0.00000 0.01025 0.01067 1.34780 D40 -2.88499 0.00044 0.00000 0.04548 0.04548 -2.83950 D41 -0.85682 0.00148 0.00000 0.05311 0.05268 -0.80415 D42 -0.09046 -0.00029 0.00000 0.01061 0.01044 -0.08002 D43 3.07066 -0.00070 0.00000 0.03477 0.03511 3.10577 D44 -2.72991 -0.00053 0.00000 -0.07875 -0.07957 -2.80948 D45 0.43121 -0.00094 0.00000 -0.05460 -0.05490 0.37631 D46 1.78340 -0.00083 0.00000 0.02326 0.02323 1.80663 D47 -0.00805 0.00049 0.00000 0.01329 0.01328 0.00524 D48 -2.67956 -0.00025 0.00000 -0.05522 -0.05791 -2.73747 D49 -1.89873 -0.00040 0.00000 0.11982 0.12061 -1.77813 D50 2.59301 0.00091 0.00000 0.10985 0.11066 2.70367 D51 -0.07850 0.00018 0.00000 0.04135 0.03947 -0.03904 D52 0.15882 -0.00014 0.00000 -0.03136 -0.03106 0.12776 D53 -2.99990 0.00021 0.00000 -0.05240 -0.05235 -3.05225 D54 2.98183 0.00049 0.00000 0.05460 0.05420 3.03602 D55 -0.16509 0.00051 0.00000 0.04053 0.04007 -0.12501 D56 -1.85670 -0.00079 0.00000 -0.00825 -0.00873 -1.86543 D57 0.10612 -0.00057 0.00000 -0.03282 -0.03269 0.07343 D58 2.81186 0.00051 0.00000 0.05692 0.05481 2.86667 D59 1.27892 -0.00075 0.00000 -0.02373 -0.02351 1.25541 D60 -3.04144 -0.00052 0.00000 -0.04830 -0.04748 -3.08892 D61 -0.33570 0.00056 0.00000 0.04144 0.04003 -0.29568 Item Value Threshold Converged? Maximum Force 0.004301 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.495693 0.001800 NO RMS Displacement 0.141583 0.001200 NO Predicted change in Energy=-9.367520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010013 0.023074 0.021501 2 6 0 0.027083 -0.041342 1.524790 3 6 0 1.225431 -0.160892 2.243927 4 6 0 1.259232 -0.216176 3.641474 5 6 0 0.080438 -0.182749 4.382535 6 6 0 0.054413 -0.283361 5.889637 7 8 0 -0.935157 -1.183574 6.363408 8 1 0 -0.567670 -2.076615 6.219750 9 1 0 -0.173656 0.705672 6.310176 10 1 0 1.048908 -0.569233 6.257618 11 1 0 -0.777838 0.290115 3.911571 12 1 0 2.195850 -0.461678 4.140045 13 1 0 2.134420 -0.391320 1.691581 14 1 0 -0.790445 0.486422 2.009440 15 1 0 0.861071 -0.505074 -0.415376 16 1 0 -0.902100 -0.417760 -0.393447 17 1 0 0.041582 1.071772 -0.304849 18 6 0 -0.999278 -1.978768 2.277889 19 6 0 0.062761 -2.844776 1.717909 20 8 0 0.837390 -3.324388 2.800767 21 6 0 0.231602 -2.952187 3.986518 22 8 0 0.619661 -3.318700 5.074151 23 6 0 -0.888397 -2.056336 3.672437 24 1 0 -1.632393 -1.868287 4.434035 25 8 0 0.348128 -3.127503 0.586338 26 1 0 -1.888016 -1.740635 1.707550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504765 0.000000 3 C 2.539736 1.402672 0.000000 4 C 3.836925 2.455424 1.399049 0.000000 5 C 4.366456 2.861739 2.425929 1.392783 0.000000 6 C 5.876299 4.371636 3.831120 2.551536 1.510680 7 O 6.524501 5.063874 4.762787 3.627688 2.440684 8 H 6.569680 5.151574 4.763652 3.666921 2.717008 9 H 6.328278 4.847498 4.386657 3.166218 2.137675 10 H 6.349747 4.870570 4.038269 2.648225 2.145516 11 H 3.978023 2.540568 2.645285 2.116350 1.087220 12 H 4.687779 3.423418 2.151150 1.089081 2.147456 13 H 2.733861 2.142702 1.088321 2.144461 3.391692 14 H 2.192561 1.087094 2.130201 2.712629 2.614920 15 H 1.092749 2.162135 2.706125 4.086567 4.871677 16 H 1.094746 2.164419 3.398252 4.581767 4.881662 17 H 1.098758 2.141684 3.068748 4.326077 4.852515 18 C 3.180775 2.318231 2.873179 3.172848 2.970018 19 C 3.332438 2.810305 2.971823 3.470042 3.766555 20 O 4.428812 3.614292 3.235483 3.247418 3.597897 21 C 4.962120 3.817715 3.437389 2.942930 2.801689 22 O 6.088381 4.867256 4.283558 3.476675 3.256268 23 C 4.296559 3.083941 3.178304 2.828332 2.225581 24 H 5.073972 3.815140 3.984837 3.423320 2.403640 25 O 3.218617 3.241628 3.509706 4.317383 4.811896 26 H 3.091269 2.566827 3.532257 3.996150 3.668429 6 7 8 9 10 6 C 0.000000 7 O 1.419186 0.000000 8 H 1.926583 0.976323 0.000000 9 H 1.098661 2.037637 2.811502 0.000000 10 H 1.098250 2.079692 2.210647 1.767147 0.000000 11 H 2.221320 2.864962 3.312593 2.508192 3.095064 12 H 2.771032 3.907387 3.817098 3.418586 2.410634 13 H 4.686337 5.645877 5.535867 5.278449 4.696667 14 H 4.045031 4.665497 4.934116 4.350267 4.748120 15 H 6.360271 7.045474 6.966774 6.911557 6.675946 16 H 6.356896 6.800195 6.826275 6.836029 6.932968 17 H 6.340994 7.106774 7.270070 6.628643 6.839121 18 C 4.126668 4.162680 3.966627 4.913980 4.692558 19 C 4.895327 5.033497 4.610216 5.809518 5.172963 20 O 4.404772 4.518564 3.901356 5.438709 4.425544 21 C 3.282664 3.184167 2.528396 4.352419 3.391807 22 O 3.193400 2.939116 2.065170 4.284003 3.023974 23 C 2.991371 2.829350 2.567505 3.885512 3.556373 24 H 2.734243 2.162742 2.089454 3.503297 3.493190 25 O 6.024980 6.228981 5.803308 6.908531 6.260930 26 H 4.835962 4.784900 4.713401 5.487041 5.540833 11 12 13 14 15 11 H 0.000000 12 H 3.075746 0.000000 13 H 3.724776 2.450245 0.000000 14 H 1.912275 3.788974 3.070228 0.000000 15 H 4.694765 4.747145 2.464473 3.096821 0.000000 16 H 4.364598 5.491063 3.683544 2.569802 1.765468 17 H 4.365849 5.171984 3.241348 2.528010 1.780511 18 C 2.804600 3.997253 3.561434 2.488541 3.589757 19 C 3.917436 4.011978 3.211217 3.451063 3.265335 20 O 4.111871 3.440086 3.393445 4.218806 4.276993 21 C 3.396631 3.175606 3.930076 4.096028 5.075556 22 O 4.040809 3.394039 4.722905 5.085253 6.173304 23 C 2.361194 3.503451 3.979132 3.039864 4.709275 24 H 2.379481 4.089061 4.887880 3.483129 5.620721 25 O 4.899498 4.811396 3.449507 4.047471 2.853713 26 H 3.195958 4.922471 4.242747 2.501116 3.686584 16 17 18 19 20 16 H 0.000000 17 H 1.765529 0.000000 18 C 3.095518 4.130341 0.000000 19 C 3.358450 4.408100 1.480364 0.000000 20 O 4.655891 5.440991 2.336118 1.415154 0.000000 21 C 5.185817 5.885931 2.319918 2.277418 1.382577 22 O 6.373840 6.967356 3.497922 3.434982 2.283793 23 C 4.383667 5.144776 1.401098 2.312255 2.312166 24 H 5.093323 5.822642 2.249889 3.347300 3.299640 25 O 3.140980 4.303730 2.448763 1.200758 2.276365 26 H 2.671369 3.960142 1.082520 2.241599 3.336351 21 22 23 24 25 21 C 0.000000 22 O 1.211555 0.000000 23 C 1.468194 2.415078 0.000000 24 H 2.202178 2.754123 1.081167 0.000000 25 O 3.406690 4.500083 3.492907 4.506978 0.000000 26 H 3.339811 4.484722 2.227036 2.741415 2.860220 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.159735 -1.495407 -0.318754 2 6 0 -1.660152 -1.450057 -0.202499 3 6 0 -1.020274 -1.335959 1.040491 4 6 0 0.372583 -1.298345 1.166471 5 6 0 1.189410 -1.344831 0.039317 6 6 0 2.696109 -1.263469 0.112741 7 8 0 3.245786 -0.372414 -0.845364 8 1 0 3.089688 0.523512 -0.490179 9 1 0 3.118013 -2.258469 -0.084815 10 1 0 3.001240 -0.979230 1.128741 11 1 0 0.770120 -1.814317 -0.847152 12 1 0 0.811310 -1.056311 2.133443 13 1 0 -1.628449 -1.095722 1.910464 14 1 0 -1.129395 -1.986462 -0.985020 15 1 0 -3.645038 -0.959122 0.500380 16 1 0 -3.507801 -1.052152 -1.257286 17 1 0 -3.500948 -2.539768 -0.306474 18 6 0 -0.815980 0.474458 -1.181177 19 6 0 -1.433691 1.350792 -0.160418 20 8 0 -0.398282 1.818988 0.683017 21 6 0 0.820003 1.429871 0.157766 22 8 0 1.884257 1.783723 0.616045 23 6 0 0.569079 0.534631 -0.978534 24 1 0 1.375677 0.334618 -1.670139 25 8 0 -2.577903 1.648763 0.048895 26 1 0 -1.329382 0.240853 -2.105134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0844660 0.6078000 0.4653090 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 941.6868886541 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 9.54D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999945 0.009546 0.002514 0.003477 Ang= 1.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.101305130 A.U. after 13 cycles NFock= 13 Conv=0.71D-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 -0.001101714 -0.004758646 0.001101730 2 6 0.013960579 0.007965843 0.001896880 3 6 -0.007124025 0.001964765 -0.008140979 4 6 -0.004265448 0.003477251 0.003651427 5 6 0.005889089 0.001674543 -0.002363019 6 6 0.002475669 -0.001225151 0.000239150 7 8 -0.001433694 0.002083204 0.007044137 8 1 0.001902757 -0.000600053 0.002216518 9 1 -0.001829149 -0.001507524 0.000374672 10 1 0.000803018 0.000075445 -0.000208664 11 1 -0.000636632 -0.000136539 0.005548551 12 1 -0.000569668 -0.000104389 -0.000247529 13 1 0.000060753 -0.000003938 -0.000188284 14 1 -0.001956544 -0.003543276 -0.000276579 15 1 0.000210294 -0.000151176 -0.000187195 16 1 -0.000523146 0.000133185 -0.000268600 17 1 0.000146713 0.000027317 0.000259264 18 6 0.003206399 -0.006611064 0.007466233 19 6 -0.000536797 0.002656082 -0.002509129 20 8 0.000553663 -0.000856276 0.003130605 21 6 -0.000541941 0.000512518 -0.001499614 22 8 0.001592516 -0.002705959 -0.000911124 23 6 -0.006892379 0.003636233 -0.012294685 24 1 -0.002879507 0.000430473 -0.004784078 25 8 -0.001695771 -0.002587766 0.000940656 26 1 0.001184964 0.000154900 0.000009655 ------------------------------------------------------------------- Cartesian Forces: Max 0.013960579 RMS 0.003625317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017897064 RMS 0.003578663 Search for a saddle point. Step number 31 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04757 -0.00278 0.00315 0.01109 0.01327 Eigenvalues --- 0.01402 0.02013 0.02120 0.02221 0.02339 Eigenvalues --- 0.02540 0.02849 0.03534 0.03987 0.04624 Eigenvalues --- 0.04811 0.05604 0.05761 0.06341 0.06468 Eigenvalues --- 0.07108 0.07284 0.07446 0.07970 0.08844 Eigenvalues --- 0.10786 0.12288 0.13818 0.14078 0.15185 Eigenvalues --- 0.15437 0.15815 0.15976 0.15998 0.16028 Eigenvalues --- 0.16179 0.16602 0.17619 0.19896 0.22305 Eigenvalues --- 0.23561 0.24785 0.24808 0.25134 0.26581 Eigenvalues --- 0.31629 0.32051 0.32524 0.33408 0.33737 Eigenvalues --- 0.34335 0.34424 0.34436 0.34807 0.34928 Eigenvalues --- 0.34953 0.34996 0.35254 0.35606 0.35790 Eigenvalues --- 0.36897 0.40331 0.41281 0.42154 0.44830 Eigenvalues --- 0.46306 0.47833 0.50220 0.53588 0.54728 Eigenvalues --- 1.03183 1.03354 Eigenvectors required to have negative eigenvalues: R13 D48 D9 D16 D50 1 -0.57330 0.27078 0.21954 -0.20775 -0.17170 D58 D10 D61 D46 D5 1 -0.17085 0.15821 -0.15589 0.15296 0.14928 RFO step: Lambda0=9.609176470D-04 Lambda=-1.06371014D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16793465 RMS(Int)= 0.01666799 Iteration 2 RMS(Cart)= 0.02391867 RMS(Int)= 0.00093436 Iteration 3 RMS(Cart)= 0.00076345 RMS(Int)= 0.00066842 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00066842 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84359 -0.00109 0.00000 -0.00087 -0.00087 2.84272 R2 2.06500 0.00031 0.00000 0.00064 0.00064 2.06564 R3 2.06877 0.00048 0.00000 -0.00081 -0.00081 2.06796 R4 2.07635 -0.00005 0.00000 0.00036 0.00036 2.07672 R5 2.65067 -0.01049 0.00000 -0.00246 -0.00246 2.64821 R6 2.05431 -0.00037 0.00000 -0.00209 -0.00209 2.05222 R7 2.64382 0.00578 0.00000 -0.00182 -0.00182 2.64200 R8 2.05663 0.00015 0.00000 0.00097 0.00097 2.05760 R9 2.63198 0.00018 0.00000 0.01667 0.01667 2.64865 R10 2.05806 -0.00058 0.00000 -0.00069 -0.00069 2.05738 R11 2.85477 0.00969 0.00000 0.04016 0.04016 2.89493 R12 2.05455 -0.00196 0.00000 -0.00351 -0.00351 2.05104 R13 4.20574 0.01047 0.00000 -0.07841 -0.07841 4.12732 R14 2.68187 0.00182 0.00000 0.00333 0.00333 2.68521 R15 2.07617 -0.00083 0.00000 -0.00254 -0.00254 2.07363 R16 2.07539 0.00064 0.00000 0.00267 0.00267 2.07806 R17 1.84498 0.00094 0.00000 0.00222 0.00222 1.84720 R18 2.79748 -0.00089 0.00000 -0.00555 -0.00583 2.79166 R19 2.64769 -0.00621 0.00000 0.00524 0.00578 2.65347 R20 2.04567 -0.00094 0.00000 -0.00273 -0.00273 2.04294 R21 2.67425 -0.00004 0.00000 0.00173 0.00106 2.67531 R22 2.26910 -0.00068 0.00000 -0.00170 -0.00170 2.26740 R23 2.61269 -0.00250 0.00000 -0.00867 -0.00886 2.60383 R24 2.28951 0.00051 0.00000 0.00065 0.00065 2.29015 R25 2.77448 0.00319 0.00000 0.02405 0.02464 2.79912 R26 2.04311 -0.00131 0.00000 -0.00399 -0.00399 2.03912 A1 1.94968 0.00018 0.00000 0.00156 0.00156 1.95124 A2 1.95075 0.00024 0.00000 0.00239 0.00239 1.95314 A3 1.91480 -0.00050 0.00000 -0.00261 -0.00261 1.91219 A4 1.87835 0.00002 0.00000 -0.00143 -0.00143 1.87692 A5 1.89671 0.00006 0.00000 -0.00183 -0.00183 1.89488 A6 1.87098 0.00001 0.00000 0.00187 0.00187 1.87284 A7 2.12413 0.00119 0.00000 -0.00067 -0.00093 2.12320 A8 1.99992 -0.00008 0.00000 0.00743 0.00714 2.00706 A9 2.04350 0.00065 0.00000 0.01259 0.01232 2.05582 A10 2.13666 0.00515 0.00000 0.02759 0.02728 2.16395 A11 2.06168 -0.00287 0.00000 -0.01660 -0.01691 2.04477 A12 2.06966 -0.00259 0.00000 -0.01886 -0.01916 2.05050 A13 2.10610 0.01170 0.00000 0.04787 0.04781 2.15391 A14 2.07943 -0.00605 0.00000 -0.02419 -0.02425 2.05518 A15 2.08255 -0.00555 0.00000 -0.02783 -0.02789 2.05466 A16 2.14575 -0.00683 0.00000 -0.05067 -0.05357 2.09217 A17 2.03542 0.00363 0.00000 0.01178 0.01004 2.04546 A18 1.75022 0.00125 0.00000 0.01623 0.01781 1.76803 A19 2.03479 0.00143 0.00000 -0.00345 -0.00628 2.02851 A20 1.82837 0.00859 0.00000 0.08392 0.08530 1.91367 A21 1.45482 -0.00472 0.00000 0.01246 0.01232 1.46714 A22 1.96850 0.01790 0.00000 0.09027 0.09024 2.05874 A23 1.90232 -0.00410 0.00000 -0.03092 -0.03034 1.87198 A24 1.91347 -0.00418 0.00000 -0.02167 -0.02278 1.89069 A25 1.87391 -0.00663 0.00000 -0.04320 -0.04236 1.83155 A26 1.93311 -0.00576 0.00000 -0.00315 -0.00393 1.92918 A27 1.86926 0.00200 0.00000 0.00355 0.00280 1.87206 A28 1.84277 -0.00088 0.00000 -0.00708 -0.00708 1.83569 A29 1.86225 0.00280 0.00000 0.01308 0.01347 1.87571 A30 2.11575 -0.00202 0.00000 -0.01556 -0.01587 2.09988 A31 2.21624 -0.00098 0.00000 -0.01338 -0.01410 2.20214 A32 1.87708 -0.00060 0.00000 -0.00294 -0.00360 1.87348 A33 2.29791 0.00087 0.00000 0.00579 0.00612 2.30403 A34 2.10739 -0.00020 0.00000 -0.00276 -0.00245 2.10494 A35 1.90199 -0.00139 0.00000 -0.00444 -0.00505 1.89694 A36 2.15093 -0.00410 0.00000 -0.03035 -0.03084 2.12008 A37 1.89130 0.00142 0.00000 0.01001 0.01059 1.90189 A38 2.24077 0.00271 0.00000 0.02091 0.02041 2.26118 A39 1.88117 0.00443 0.00000 0.03445 0.03498 1.91615 A40 1.68438 0.00134 0.00000 0.05467 0.05463 1.73901 A41 1.49912 -0.00235 0.00000 0.00900 0.00932 1.50843 A42 1.88291 -0.00232 0.00000 -0.02208 -0.02354 1.85937 A43 2.26145 -0.00065 0.00000 -0.02169 -0.02310 2.23835 A44 2.07188 0.00187 0.00000 0.00803 0.00582 2.07771 D1 0.49389 -0.00187 0.00000 -0.26593 -0.26593 0.22796 D2 3.12222 0.00189 0.00000 -0.22241 -0.22241 2.89981 D3 2.59971 -0.00155 0.00000 -0.26500 -0.26500 2.33471 D4 -1.05516 0.00221 0.00000 -0.22148 -0.22148 -1.27664 D5 -1.61056 -0.00172 0.00000 -0.26288 -0.26288 -1.87344 D6 1.01776 0.00204 0.00000 -0.21936 -0.21936 0.79840 D7 3.13658 0.00414 0.00000 0.10784 0.10790 -3.03871 D8 -0.19415 0.00191 0.00000 0.05706 0.05711 -0.13704 D9 0.52032 0.00048 0.00000 0.06485 0.06479 0.58512 D10 -2.81041 -0.00175 0.00000 0.01407 0.01401 -2.79640 D11 0.02460 -0.00241 0.00000 -0.03511 -0.03507 -0.01046 D12 2.97910 -0.00242 0.00000 -0.06365 -0.06363 2.91547 D13 -2.92702 -0.00015 0.00000 0.01563 0.01561 -2.91141 D14 0.02747 -0.00016 0.00000 -0.01291 -0.01294 0.01453 D15 3.10674 0.00331 0.00000 0.02545 0.02520 3.13194 D16 -0.43429 -0.00122 0.00000 -0.09457 -0.09478 -0.52908 D17 1.09585 -0.00536 0.00000 -0.07057 -0.07008 1.02577 D18 0.15258 0.00337 0.00000 0.05364 0.05336 0.20594 D19 2.89473 -0.00116 0.00000 -0.06639 -0.06661 2.82812 D20 -1.85831 -0.00529 0.00000 -0.04238 -0.04191 -1.90023 D21 -2.34680 -0.00309 0.00000 0.06003 0.06080 -2.28600 D22 1.85693 -0.00327 0.00000 0.07827 0.07961 1.93654 D23 -0.18398 -0.00094 0.00000 0.10407 0.10498 -0.07900 D24 1.19410 0.00097 0.00000 0.17679 0.17606 1.37016 D25 -0.88536 0.00080 0.00000 0.19503 0.19487 -0.69049 D26 -2.92626 0.00312 0.00000 0.22083 0.22024 -2.70602 D27 -0.37470 0.00173 0.00000 0.12143 0.12067 -0.25403 D28 -2.45417 0.00155 0.00000 0.13967 0.13949 -2.31468 D29 1.78811 0.00388 0.00000 0.16547 0.16486 1.95297 D30 -0.98783 0.00012 0.00000 0.03073 0.03103 -0.95680 D31 0.95248 -0.00077 0.00000 0.03663 0.03824 0.99071 D32 3.02000 0.00087 0.00000 0.04444 0.04534 3.06534 D33 3.05670 0.00342 0.00000 0.04305 0.04200 3.09871 D34 -1.28617 0.00253 0.00000 0.04895 0.04921 -1.23697 D35 0.78135 0.00417 0.00000 0.05677 0.05631 0.83766 D36 1.03561 0.00308 0.00000 0.04385 0.04269 1.07831 D37 2.97592 0.00219 0.00000 0.04975 0.04990 3.02582 D38 -1.23974 0.00383 0.00000 0.05756 0.05700 -1.18274 D39 1.34780 0.00230 0.00000 -0.02222 -0.02140 1.32640 D40 -2.83950 0.00362 0.00000 -0.03482 -0.03530 -2.87480 D41 -0.80415 -0.00096 0.00000 -0.05736 -0.05771 -0.86185 D42 -0.08002 0.00016 0.00000 -0.05485 -0.05551 -0.13553 D43 3.10577 -0.00198 0.00000 -0.05694 -0.05715 3.04863 D44 -2.80948 0.00070 0.00000 -0.01783 -0.01844 -2.82793 D45 0.37631 -0.00144 0.00000 -0.01993 -0.02008 0.35623 D46 1.80663 0.00176 0.00000 0.10259 0.10241 1.90903 D47 0.00524 -0.00061 0.00000 0.03595 0.03627 0.04150 D48 -2.73747 0.00218 0.00000 0.13565 0.13472 -2.60275 D49 -1.77813 0.00094 0.00000 0.06270 0.06263 -1.71550 D50 2.70367 -0.00143 0.00000 -0.00394 -0.00351 2.70015 D51 -0.03904 0.00136 0.00000 0.09577 0.09494 0.05590 D52 0.12776 0.00027 0.00000 0.05288 0.05286 0.18063 D53 -3.05225 0.00216 0.00000 0.05496 0.05454 -2.99771 D54 3.03602 -0.00237 0.00000 -0.06042 -0.05973 2.97629 D55 -0.12501 -0.00079 0.00000 -0.03169 -0.03171 -0.15673 D56 -1.86543 -0.00375 0.00000 -0.05688 -0.05670 -1.92213 D57 0.07343 0.00098 0.00000 -0.00383 -0.00385 0.06958 D58 2.86667 -0.00199 0.00000 -0.09785 -0.09840 2.76826 D59 1.25541 -0.00217 0.00000 -0.02698 -0.02646 1.22895 D60 -3.08892 0.00256 0.00000 0.02607 0.02639 -3.06253 D61 -0.29568 -0.00041 0.00000 -0.06794 -0.06816 -0.36384 Item Value Threshold Converged? Maximum Force 0.017897 0.000450 NO RMS Force 0.003579 0.000300 NO Maximum Displacement 0.726740 0.001800 NO RMS Displacement 0.179559 0.001200 NO Predicted change in Energy=-7.461076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141171 -0.084140 -0.012678 2 6 0 0.059934 -0.039318 1.488762 3 6 0 1.210510 -0.062102 2.288446 4 6 0 1.190742 -0.141815 3.684119 5 6 0 0.010004 -0.195625 4.437420 6 6 0 0.082977 -0.294815 5.964395 7 8 0 -0.703638 -1.289335 6.605697 8 1 0 -0.232011 -2.130613 6.446582 9 1 0 -0.279781 0.657989 6.370202 10 1 0 1.139207 -0.392041 6.254532 11 1 0 -0.861347 0.307596 4.030569 12 1 0 2.126493 -0.368663 4.192266 13 1 0 2.159973 -0.245588 1.788030 14 1 0 -0.823161 0.452271 1.886071 15 1 0 1.140617 -0.362383 -0.356964 16 1 0 -0.566175 -0.802334 -0.438570 17 1 0 -0.108322 0.903794 -0.424297 18 6 0 -1.051215 -1.880567 2.234459 19 6 0 -0.092682 -2.828113 1.629705 20 8 0 0.702041 -3.351186 2.678064 21 6 0 0.148303 -2.974119 3.882126 22 8 0 0.542429 -3.434504 4.931605 23 6 0 -0.931903 -1.992719 3.629032 24 1 0 -1.694669 -1.848337 4.378502 25 8 0 0.109912 -3.148596 0.491326 26 1 0 -1.936379 -1.579035 1.691975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504304 0.000000 3 C 2.537547 1.401371 0.000000 4 C 3.843335 2.471603 1.398087 0.000000 5 C 4.453426 2.953221 2.465184 1.401606 0.000000 6 C 5.981068 4.482979 3.852024 2.539727 1.531932 7 O 6.780050 5.322463 4.879418 3.666210 2.531188 8 H 6.785968 5.388760 4.863096 3.689275 2.799908 9 H 6.439651 4.942681 4.404569 3.164991 2.132669 10 H 6.353644 4.899164 3.980424 2.583078 2.148388 11 H 4.184058 2.725783 2.732080 2.129100 1.085363 12 H 4.658756 3.418781 2.134838 1.088716 2.137654 13 H 2.710014 2.131261 1.088835 2.131978 3.412350 14 H 2.196115 1.085989 2.135955 2.764366 2.761035 15 H 1.093089 2.163088 2.663316 4.047408 4.928714 16 H 1.094316 2.165367 3.337839 4.529857 4.947258 17 H 1.098951 2.139525 3.167216 4.433954 4.985883 18 C 3.114251 2.276162 2.902607 3.186085 2.969554 19 C 3.206477 2.796522 3.127789 3.617179 3.850170 20 O 4.269456 3.577040 3.350883 3.398682 3.678562 21 C 4.849900 3.788015 3.485390 3.024538 2.836813 22 O 5.985973 4.859347 4.336556 3.580270 3.319342 23 C 4.249261 3.062723 3.180313 2.816824 2.184085 24 H 5.075939 3.834289 3.999879 3.423445 2.375045 25 O 3.105783 3.265729 3.737299 4.516951 4.929673 26 H 3.075186 2.529287 3.543978 3.976572 3.638641 6 7 8 9 10 6 C 0.000000 7 O 1.420951 0.000000 8 H 1.924027 0.977496 0.000000 9 H 1.097319 2.006784 2.790058 0.000000 10 H 1.099661 2.079551 2.222557 1.769031 0.000000 11 H 2.234800 3.034196 3.489706 2.436160 3.072087 12 H 2.705892 3.831700 3.707958 3.404053 2.286530 13 H 4.664586 5.700841 5.565700 5.269264 4.583999 14 H 4.244049 5.032131 5.274373 4.521616 4.862839 15 H 6.409583 7.262174 7.162332 6.950788 6.611563 16 H 6.455768 7.062419 7.020065 6.969501 6.919124 17 H 6.502973 7.388169 7.512118 6.801106 6.916811 18 C 4.208732 4.424713 4.298325 4.913628 4.814005 19 C 5.023743 5.244197 4.869110 5.887294 5.370384 20 O 4.530411 4.653329 4.069888 5.537991 4.662487 21 C 3.393933 3.313931 2.726275 4.423346 3.643807 22 O 3.336975 2.992828 2.143605 4.415211 3.370885 23 C 3.060519 3.067146 2.906450 3.868530 3.707414 24 H 2.844031 2.501005 2.548726 3.500064 3.697451 25 O 6.172461 6.442379 6.051304 7.014494 6.470903 26 H 4.896999 5.074273 5.080886 5.443749 5.628954 11 12 13 14 15 11 H 0.000000 12 H 3.067680 0.000000 13 H 3.803074 2.407616 0.000000 14 H 2.149712 3.833135 3.065242 0.000000 15 H 4.869002 4.654835 2.377758 3.090516 0.000000 16 H 4.614355 5.374307 3.563650 2.654060 1.764470 17 H 4.557229 5.284525 3.370555 2.460218 1.779772 18 C 2.837272 4.026994 3.631003 2.369708 3.718129 19 C 4.023390 4.188120 3.430592 3.370496 3.398191 20 O 4.202397 3.635562 3.544357 4.173701 4.282136 21 C 3.436725 3.286004 3.984588 4.082662 5.076982 22 O 4.097043 3.529201 4.761061 5.123196 6.145301 23 C 2.336163 3.508357 4.000182 3.004616 4.779279 24 H 2.337419 4.101877 4.913004 3.502076 5.715903 25 O 5.041314 5.048918 3.783074 3.972680 3.089488 26 H 3.191253 4.921726 4.308992 2.324465 3.891825 16 17 18 19 20 16 H 0.000000 17 H 1.766553 0.000000 18 C 2.922830 3.963673 0.000000 19 C 2.933553 4.259848 1.477280 0.000000 20 O 4.221188 5.327870 2.330968 1.415714 0.000000 21 C 4.888307 5.800807 2.312900 2.269977 1.377887 22 O 6.082442 6.923150 3.497001 3.416668 2.260723 23 C 4.253958 5.049511 1.404154 2.323679 2.327992 24 H 5.056856 5.758264 2.238747 3.328995 3.300646 25 O 2.612804 4.160272 2.448393 1.199858 2.274528 26 H 2.649518 3.739632 1.081077 2.227845 3.327785 21 22 23 24 25 21 C 0.000000 22 O 1.211897 0.000000 23 C 1.481231 2.439076 0.000000 24 H 2.215924 2.797580 1.079056 0.000000 25 O 3.395503 4.470446 3.502375 4.478540 0.000000 26 H 3.330004 4.481346 2.220878 2.710788 2.844712 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.149894 -1.476878 -0.200597 2 6 0 -1.645817 -1.496190 -0.218122 3 6 0 -0.897240 -1.548458 0.965407 4 6 0 0.496509 -1.449509 1.013577 5 6 0 1.299326 -1.298605 -0.125375 6 6 0 2.819902 -1.185417 0.022460 7 8 0 3.478569 -0.127132 -0.659663 8 1 0 3.285599 0.674746 -0.135016 9 1 0 3.256380 -2.103394 -0.390957 10 1 0 3.062366 -1.163030 1.094824 11 1 0 0.938810 -1.741047 -1.048568 12 1 0 0.959882 -1.286124 1.985120 13 1 0 -1.441245 -1.442334 1.902615 14 1 0 -1.202712 -1.915795 -1.116432 15 1 0 -3.541634 -1.277957 0.800310 16 1 0 -3.556256 -0.713772 -0.871467 17 1 0 -3.534311 -2.448822 -0.540067 18 6 0 -0.882462 0.431829 -1.156709 19 6 0 -1.543420 1.297830 -0.158944 20 8 0 -0.539081 1.774021 0.717864 21 6 0 0.693786 1.454599 0.191953 22 8 0 1.717623 1.897992 0.665086 23 6 0 0.503635 0.552800 -0.967636 24 1 0 1.287701 0.475038 -1.704898 25 8 0 -2.694536 1.587706 0.015879 26 1 0 -1.381123 0.189779 -2.084867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0896313 0.5864795 0.4453757 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.3377184225 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999515 -0.021263 -0.000470 -0.022731 Ang= -3.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.102621082 A.U. after 14 cycles NFock= 14 Conv=0.78D-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 -0.001796914 0.001294191 0.000163992 2 6 0.005164884 0.005716946 0.004352898 3 6 -0.003505066 -0.004163585 -0.003308342 4 6 -0.004479814 0.001017772 0.001128021 5 6 0.004569634 -0.002465430 -0.000378904 6 6 0.000053151 0.004778565 0.001640963 7 8 0.003582972 -0.002016426 -0.007442589 8 1 -0.004333989 -0.001630112 -0.001638006 9 1 0.001188363 0.000614571 -0.000035476 10 1 0.000177485 -0.000170111 -0.000161759 11 1 -0.001539401 0.000860424 0.001692967 12 1 0.000521768 0.000887785 0.000007333 13 1 0.000365091 0.000547113 0.000150683 14 1 -0.000508745 -0.000182565 0.001071043 15 1 0.000037390 -0.000700437 0.000161774 16 1 0.000140334 -0.000399939 -0.000177830 17 1 0.000643750 -0.000334272 -0.000307717 18 6 0.001415660 -0.005158753 0.002934162 19 6 0.003238962 0.003479652 0.001628750 20 8 -0.002576786 0.001077620 -0.001044897 21 6 0.000065824 -0.004437967 0.007182010 22 8 -0.000015424 0.003337410 -0.000971274 23 6 0.003098796 0.001444948 -0.004888504 24 1 -0.002604933 -0.000903974 -0.000278946 25 8 -0.002486369 -0.001936540 -0.001335391 26 1 -0.000416623 -0.000556887 -0.000144963 ------------------------------------------------------------------- Cartesian Forces: Max 0.007442589 RMS 0.002576064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018208429 RMS 0.003403015 Search for a saddle point. Step number 32 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04653 -0.00316 0.00333 0.01109 0.01355 Eigenvalues --- 0.01385 0.01998 0.02127 0.02211 0.02323 Eigenvalues --- 0.02540 0.02840 0.03529 0.04027 0.04621 Eigenvalues --- 0.04811 0.05673 0.05814 0.06323 0.06451 Eigenvalues --- 0.07112 0.07284 0.07481 0.08016 0.08903 Eigenvalues --- 0.10791 0.12250 0.13807 0.14050 0.15218 Eigenvalues --- 0.15471 0.15815 0.15981 0.15999 0.16028 Eigenvalues --- 0.16184 0.16711 0.17845 0.19939 0.22308 Eigenvalues --- 0.23574 0.24810 0.24845 0.25295 0.26625 Eigenvalues --- 0.31740 0.32053 0.32532 0.33408 0.33737 Eigenvalues --- 0.34335 0.34425 0.34436 0.34851 0.34935 Eigenvalues --- 0.34953 0.35002 0.35254 0.35607 0.35791 Eigenvalues --- 0.37426 0.40796 0.41525 0.42292 0.44934 Eigenvalues --- 0.46306 0.47826 0.50256 0.53588 0.54847 Eigenvalues --- 1.03190 1.03358 Eigenvectors required to have negative eigenvalues: R13 D48 D9 D16 D5 1 0.56728 -0.26318 -0.21534 0.20329 -0.17480 D50 D1 D58 D3 D10 1 0.17466 -0.16828 0.16671 -0.16629 -0.15875 RFO step: Lambda0=3.814096251D-04 Lambda=-6.76103080D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10877935 RMS(Int)= 0.01897292 Iteration 2 RMS(Cart)= 0.02756350 RMS(Int)= 0.00128040 Iteration 3 RMS(Cart)= 0.00116553 RMS(Int)= 0.00062775 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00062775 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84272 0.00011 0.00000 0.00159 0.00159 2.84431 R2 2.06564 0.00016 0.00000 0.00085 0.00085 2.06649 R3 2.06796 0.00024 0.00000 0.00133 0.00133 2.06928 R4 2.07672 -0.00033 0.00000 -0.00098 -0.00098 2.07574 R5 2.64821 -0.00593 0.00000 -0.01093 -0.01093 2.63727 R6 2.05222 0.00072 0.00000 0.00385 0.00385 2.05607 R7 2.64200 -0.00199 0.00000 -0.01066 -0.01066 2.63134 R8 2.05760 0.00016 0.00000 0.00108 0.00108 2.05868 R9 2.64865 -0.00448 0.00000 0.00429 0.00429 2.65294 R10 2.05738 0.00027 0.00000 0.00044 0.00044 2.05782 R11 2.89493 -0.00768 0.00000 -0.01239 -0.01239 2.88254 R12 2.05104 0.00100 0.00000 0.00339 0.00339 2.05443 R13 4.12732 0.00199 0.00000 -0.14468 -0.14468 3.98264 R14 2.68521 -0.00113 0.00000 -0.00703 -0.00703 2.67818 R15 2.07363 0.00013 0.00000 -0.00142 -0.00142 2.07221 R16 2.07806 0.00014 0.00000 0.00059 0.00059 2.07865 R17 1.84720 -0.00042 0.00000 0.00238 0.00238 1.84958 R18 2.79166 -0.00166 0.00000 -0.01461 -0.01465 2.77701 R19 2.65347 -0.00369 0.00000 -0.00315 -0.00274 2.65072 R20 2.04294 0.00026 0.00000 -0.00014 -0.00014 2.04279 R21 2.67531 -0.00047 0.00000 0.00210 0.00172 2.67704 R22 2.26740 0.00136 0.00000 0.00048 0.00048 2.26788 R23 2.60383 0.00030 0.00000 -0.00271 -0.00297 2.60086 R24 2.29015 -0.00211 0.00000 -0.00094 -0.00094 2.28922 R25 2.79912 0.00001 0.00000 0.01176 0.01203 2.81115 R26 2.03912 0.00153 0.00000 0.00692 0.00692 2.04604 A1 1.95124 -0.00066 0.00000 -0.00916 -0.00917 1.94207 A2 1.95314 0.00008 0.00000 0.00101 0.00095 1.95408 A3 1.91219 0.00097 0.00000 0.01612 0.01609 1.92828 A4 1.87692 -0.00030 0.00000 -0.00845 -0.00849 1.86843 A5 1.89488 -0.00010 0.00000 -0.00145 -0.00142 1.89346 A6 1.87284 0.00001 0.00000 0.00187 0.00179 1.87464 A7 2.12320 0.00150 0.00000 0.00682 0.00638 2.12958 A8 2.00706 0.00032 0.00000 0.01168 0.01125 2.01831 A9 2.05582 -0.00152 0.00000 0.00398 0.00349 2.05931 A10 2.16395 -0.00498 0.00000 -0.01364 -0.01387 2.15008 A11 2.04477 0.00345 0.00000 0.01364 0.01341 2.05817 A12 2.05050 0.00205 0.00000 0.00836 0.00812 2.05862 A13 2.15391 -0.00416 0.00000 -0.00402 -0.00414 2.14977 A14 2.05518 0.00263 0.00000 -0.00162 -0.00174 2.05344 A15 2.05466 0.00170 0.00000 0.00042 0.00030 2.05496 A16 2.09217 0.00368 0.00000 0.00110 0.00086 2.09303 A17 2.04546 -0.00196 0.00000 0.00450 0.00215 2.04762 A18 1.76803 0.00736 0.00000 0.01777 0.01747 1.78551 A19 2.02851 -0.00082 0.00000 -0.03448 -0.03369 1.99482 A20 1.91367 -0.01490 0.00000 -0.04508 -0.04488 1.86879 A21 1.46714 0.00555 0.00000 0.09013 0.08992 1.55706 A22 2.05874 -0.01821 0.00000 -0.07686 -0.07687 1.98187 A23 1.87198 0.00536 0.00000 0.02459 0.02397 1.89595 A24 1.89069 0.00354 0.00000 0.01547 0.01555 1.90624 A25 1.83155 0.00549 0.00000 -0.00163 -0.00178 1.82977 A26 1.92918 0.00670 0.00000 0.03672 0.03677 1.96595 A27 1.87206 -0.00178 0.00000 0.00724 0.00673 1.87879 A28 1.83569 0.00557 0.00000 0.04733 0.04733 1.88302 A29 1.87571 0.00046 0.00000 0.00499 0.00565 1.88136 A30 2.09988 0.00008 0.00000 -0.01298 -0.01383 2.08605 A31 2.20214 -0.00063 0.00000 -0.01581 -0.01678 2.18535 A32 1.87348 -0.00039 0.00000 -0.00313 -0.00362 1.86986 A33 2.30403 -0.00095 0.00000 -0.00486 -0.00556 2.29847 A34 2.10494 0.00141 0.00000 0.01037 0.00966 2.11460 A35 1.89694 0.00045 0.00000 0.00301 0.00293 1.89987 A36 2.12008 0.00250 0.00000 -0.00211 -0.00258 2.11750 A37 1.90189 -0.00190 0.00000 -0.00862 -0.00812 1.89377 A38 2.26118 -0.00059 0.00000 0.01099 0.01051 2.27168 A39 1.91615 0.00622 0.00000 0.04423 0.04442 1.96057 A40 1.73901 -0.00473 0.00000 0.00668 0.00665 1.74566 A41 1.50843 -0.00089 0.00000 0.05602 0.05707 1.56550 A42 1.85937 0.00131 0.00000 -0.00205 -0.00314 1.85623 A43 2.23835 -0.00075 0.00000 -0.03908 -0.04248 2.19587 A44 2.07771 -0.00123 0.00000 -0.01442 -0.01708 2.06063 D1 0.22796 0.00043 0.00000 -0.30027 -0.30038 -0.07241 D2 2.89981 0.00070 0.00000 -0.24826 -0.24821 2.65159 D3 2.33471 -0.00037 0.00000 -0.31689 -0.31698 2.01773 D4 -1.27664 -0.00010 0.00000 -0.26488 -0.26482 -1.54145 D5 -1.87344 0.00033 0.00000 -0.30337 -0.30340 -2.17684 D6 0.79840 0.00060 0.00000 -0.25135 -0.25124 0.54716 D7 -3.03871 -0.00080 0.00000 0.03163 0.03157 -3.00714 D8 -0.13704 0.00216 0.00000 0.07416 0.07417 -0.06287 D9 0.58512 -0.00157 0.00000 -0.02375 -0.02376 0.56135 D10 -2.79640 0.00139 0.00000 0.01878 0.01884 -2.77756 D11 -0.01046 0.00404 0.00000 0.05604 0.05601 0.04554 D12 2.91547 0.00524 0.00000 0.02751 0.02751 2.94298 D13 -2.91141 0.00090 0.00000 0.01273 0.01273 -2.89868 D14 0.01453 0.00210 0.00000 -0.01580 -0.01577 -0.00124 D15 3.13194 -0.00098 0.00000 -0.04780 -0.04781 3.08413 D16 -0.52908 0.00060 0.00000 -0.11709 -0.11718 -0.64625 D17 1.02577 0.01031 0.00000 -0.00435 -0.00425 1.02152 D18 0.20594 -0.00229 0.00000 -0.01904 -0.01905 0.18689 D19 2.82812 -0.00071 0.00000 -0.08833 -0.08842 2.73969 D20 -1.90023 0.00900 0.00000 0.02441 0.02451 -1.87572 D21 -2.28600 0.00035 0.00000 -0.05122 -0.05125 -2.33725 D22 1.93654 0.00068 0.00000 -0.01916 -0.01896 1.91757 D23 -0.07900 -0.00179 0.00000 -0.04804 -0.04808 -0.12708 D24 1.37016 -0.00088 0.00000 0.00638 0.00622 1.37638 D25 -0.69049 -0.00055 0.00000 0.03845 0.03851 -0.65198 D26 -2.70602 -0.00301 0.00000 0.00957 0.00939 -2.69663 D27 -0.25403 0.00053 0.00000 -0.06355 -0.06357 -0.31760 D28 -2.31468 0.00086 0.00000 -0.03149 -0.03128 -2.34596 D29 1.95297 -0.00160 0.00000 -0.06036 -0.06040 1.89257 D30 -0.95680 0.00204 0.00000 0.03325 0.03316 -0.92364 D31 0.99071 0.00337 0.00000 0.04838 0.04808 1.03879 D32 3.06534 0.00188 0.00000 0.04283 0.04129 3.10663 D33 3.09871 0.00108 0.00000 0.04498 0.04522 -3.13926 D34 -1.23697 0.00242 0.00000 0.06011 0.06014 -1.17683 D35 0.83766 0.00092 0.00000 0.05456 0.05335 0.89101 D36 1.07831 0.00088 0.00000 0.05300 0.05451 1.13282 D37 3.02582 0.00221 0.00000 0.06813 0.06943 3.09525 D38 -1.18274 0.00071 0.00000 0.06258 0.06264 -1.12010 D39 1.32640 -0.00367 0.00000 -0.06449 -0.06515 1.26125 D40 -2.87480 -0.00363 0.00000 -0.08058 -0.08025 -2.95505 D41 -0.86185 0.00043 0.00000 -0.05565 -0.05531 -0.91716 D42 -0.13553 0.00008 0.00000 -0.02161 -0.02180 -0.15733 D43 3.04863 -0.00183 0.00000 -0.08970 -0.08943 2.95919 D44 -2.82793 0.00041 0.00000 0.02926 0.02882 -2.79910 D45 0.35623 -0.00149 0.00000 -0.03883 -0.03881 0.31742 D46 1.90903 -0.00257 0.00000 0.03116 0.03152 1.94055 D47 0.04150 -0.00039 0.00000 0.00588 0.00616 0.04766 D48 -2.60275 0.00126 0.00000 0.12656 0.12448 -2.47827 D49 -1.71550 -0.00267 0.00000 -0.02210 -0.02123 -1.73674 D50 2.70015 -0.00049 0.00000 -0.04737 -0.04659 2.65356 D51 0.05590 0.00116 0.00000 0.07331 0.07173 0.12763 D52 0.18063 0.00033 0.00000 0.03035 0.03044 0.21106 D53 -2.99771 0.00191 0.00000 0.08873 0.08905 -2.90866 D54 2.97629 -0.00058 0.00000 0.00358 0.00316 2.97945 D55 -0.15673 -0.00048 0.00000 -0.02642 -0.02634 -0.18307 D56 -1.92213 -0.00474 0.00000 -0.03770 -0.03796 -1.96009 D57 0.06958 0.00056 0.00000 0.01257 0.01235 0.08193 D58 2.76826 -0.00084 0.00000 -0.10369 -0.10418 2.66408 D59 1.22895 -0.00465 0.00000 -0.07079 -0.07084 1.15811 D60 -3.06253 0.00065 0.00000 -0.02051 -0.02053 -3.08306 D61 -0.36384 -0.00075 0.00000 -0.13678 -0.13706 -0.50090 Item Value Threshold Converged? Maximum Force 0.018208 0.000450 NO RMS Force 0.003403 0.000300 NO Maximum Displacement 0.497213 0.001800 NO RMS Displacement 0.121196 0.001200 NO Predicted change in Energy=-5.331502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116739 -0.047761 -0.003399 2 6 0 0.079276 0.037162 1.498880 3 6 0 1.237613 -0.040262 2.273424 4 6 0 1.221144 -0.120815 3.663438 5 6 0 0.037248 -0.185242 4.415172 6 6 0 0.105892 -0.347579 5.930332 7 8 0 -0.781030 -1.330905 6.435294 8 1 0 -0.430221 -2.209496 6.184355 9 1 0 -0.218259 0.589741 6.398113 10 1 0 1.149611 -0.525556 6.228523 11 1 0 -0.808035 0.402625 4.066143 12 1 0 2.155041 -0.366879 4.166534 13 1 0 2.181621 -0.225884 1.762349 14 1 0 -0.783392 0.549166 1.920137 15 1 0 1.144872 -0.099269 -0.372343 16 1 0 -0.403189 -0.936354 -0.376418 17 1 0 -0.370113 0.829662 -0.450235 18 6 0 -1.005132 -1.884223 2.251208 19 6 0 -0.098848 -2.901534 1.700535 20 8 0 0.696298 -3.376335 2.772513 21 6 0 0.158989 -2.927722 3.957539 22 8 0 0.560522 -3.335273 5.025325 23 6 0 -0.887735 -1.916841 3.648609 24 1 0 -1.697908 -1.790065 4.355596 25 8 0 0.022309 -3.347036 0.592782 26 1 0 -1.900280 -1.617623 1.706969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505144 0.000000 3 C 2.537783 1.395585 0.000000 4 C 3.830241 2.452373 1.392443 0.000000 5 C 4.421424 2.925062 2.459467 1.403875 0.000000 6 C 5.941311 4.448202 3.840340 2.536536 1.525377 7 O 6.626403 5.194219 4.802274 3.627147 2.462319 8 H 6.577276 5.221182 4.773115 3.666690 2.728762 9 H 6.441894 4.939267 4.419222 3.170996 2.144281 10 H 6.334980 4.881781 3.985732 2.597805 2.154392 11 H 4.197527 2.740753 2.755843 2.133947 1.087158 12 H 4.652404 3.404178 2.128901 1.088952 2.140061 13 H 2.722744 2.135055 1.089405 2.132532 3.411371 14 H 2.206025 1.088026 2.134643 2.739734 2.727271 15 H 1.093540 2.157680 2.648050 4.036559 4.914724 16 H 1.095018 2.167314 3.242973 4.429898 4.870060 17 H 1.098435 2.151524 3.280225 4.511964 4.986798 18 C 3.116800 2.331022 2.903548 3.171799 2.942079 19 C 3.330749 2.950988 3.209549 3.650721 3.842657 20 O 4.372755 3.695243 3.416357 3.415790 3.649075 21 C 4.897447 3.852518 3.512420 3.015525 2.783063 22 O 6.024346 4.903135 4.346091 3.553012 3.250969 23 C 4.223694 3.061793 3.151156 2.770073 2.107522 24 H 5.032833 3.828573 4.001816 3.433124 2.364270 25 O 3.354037 3.503863 3.903367 4.612443 4.960627 26 H 3.075417 2.588486 3.557431 3.976367 3.624927 6 7 8 9 10 6 C 0.000000 7 O 1.417232 0.000000 8 H 1.954145 0.978755 0.000000 9 H 1.096568 2.001742 2.815377 0.000000 10 H 1.099974 2.102074 2.309431 1.773052 0.000000 11 H 2.207548 2.935767 3.384190 2.412661 3.061010 12 H 2.703769 3.833683 3.761703 3.395234 2.299536 13 H 4.657847 5.642232 5.505503 5.283462 4.593643 14 H 4.204360 4.890942 5.091022 4.513679 4.842904 15 H 6.392562 7.181221 7.065710 6.940600 6.614618 16 H 6.354598 6.833582 6.683215 6.946757 6.797439 17 H 6.505698 7.228236 7.297799 6.854232 6.982262 18 C 4.139034 4.226459 3.988229 4.892493 4.723126 19 C 4.945279 5.034897 4.548996 5.854101 5.263705 20 O 4.415174 4.447723 3.777727 5.450793 4.502937 21 C 3.248364 3.093982 2.412825 4.297820 3.450956 22 O 3.154687 2.793791 1.895336 4.230459 3.112752 23 C 2.942132 2.849618 2.593256 3.780335 3.569651 24 H 2.795399 2.318757 2.264357 3.467667 3.635272 25 O 6.123166 6.232582 5.724025 7.018401 6.402588 26 H 4.845053 4.867441 4.749566 5.450549 5.562274 11 12 13 14 15 11 H 0.000000 12 H 3.063011 0.000000 13 H 3.826295 2.408463 0.000000 14 H 2.151145 3.810489 3.068696 0.000000 15 H 4.875028 4.657624 2.376508 3.064984 0.000000 16 H 4.657587 5.244736 3.429334 2.761428 1.759892 17 H 4.557610 5.396543 3.538510 2.422424 1.778809 18 C 2.926176 3.994684 3.625530 2.465798 3.832962 19 C 4.125108 4.193524 3.516171 3.524791 3.700858 20 O 4.268142 3.623265 3.626563 4.280839 4.564045 21 C 3.469602 3.253585 4.026143 4.138579 5.264978 22 O 4.094492 3.477265 4.789913 5.151424 6.320443 23 C 2.358095 3.453855 3.979731 3.013253 4.858303 24 H 2.384019 4.111741 4.921619 3.498543 5.770060 25 O 5.178191 5.118748 3.971411 4.194211 3.569258 26 H 3.292431 4.905043 4.312994 2.447009 3.987717 16 17 18 19 20 16 H 0.000000 17 H 1.767867 0.000000 18 C 2.857483 3.881522 0.000000 19 C 2.875463 4.315231 1.469528 0.000000 20 O 4.132572 5.404975 2.322288 1.416626 0.000000 21 C 4.802580 5.816043 2.314224 2.271835 1.376315 22 O 5.988520 6.942227 3.500363 3.417180 2.257273 23 C 4.170969 4.961021 1.402702 2.320981 2.325258 24 H 4.979666 5.632231 2.217488 3.292674 3.279425 25 O 2.632828 4.322810 2.438408 1.200111 2.281742 26 H 2.654413 3.603351 1.081000 2.212154 3.312200 21 22 23 24 25 21 C 0.000000 22 O 1.211401 0.000000 23 C 1.487598 2.450458 0.000000 24 H 2.213770 2.817217 1.082720 0.000000 25 O 3.393537 4.465114 3.494526 4.420641 0.000000 26 H 3.319942 4.474076 2.210146 2.661939 2.815782 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.177888 -1.460129 -0.229331 2 6 0 -1.675378 -1.547748 -0.213680 3 6 0 -0.947993 -1.571404 0.977122 4 6 0 0.441615 -1.495446 1.023145 5 6 0 1.240401 -1.334545 -0.120059 6 6 0 2.751689 -1.184782 0.022614 7 8 0 3.292609 -0.132279 -0.757251 8 1 0 3.028385 0.714639 -0.343880 9 1 0 3.231466 -2.093354 -0.360493 10 1 0 3.007787 -1.096631 1.088722 11 1 0 0.925236 -1.847641 -1.025220 12 1 0 0.906917 -1.331034 1.993856 13 1 0 -1.496491 -1.463915 1.912216 14 1 0 -1.220129 -1.986942 -1.098925 15 1 0 -3.587847 -1.493949 0.783891 16 1 0 -3.529065 -0.529356 -0.686933 17 1 0 -3.605402 -2.291558 -0.805974 18 6 0 -0.878686 0.455100 -1.101116 19 6 0 -1.464644 1.394653 -0.134986 20 8 0 -0.425178 1.796350 0.739645 21 6 0 0.780182 1.389767 0.214250 22 8 0 1.831242 1.757647 0.691147 23 6 0 0.512885 0.471981 -0.925561 24 1 0 1.251795 0.411045 -1.714599 25 8 0 -2.576058 1.832894 -0.021095 26 1 0 -1.386671 0.267128 -2.036626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0593931 0.6071511 0.4529125 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 937.2414743721 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.08D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999869 -0.004525 -0.003529 0.015145 Ang= -1.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.103245861 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 -0.001134538 0.002978759 -0.000792125 2 6 -0.000237791 -0.003337574 -0.001544204 3 6 0.000396372 0.000443969 -0.000788231 4 6 0.000833221 -0.000096721 -0.000090825 5 6 0.001973326 0.000298852 -0.000368624 6 6 -0.004266111 -0.002241287 -0.000610416 7 8 -0.002376018 0.001478649 0.005247747 8 1 0.004247240 0.002096153 0.001412386 9 1 0.001938582 0.000995958 -0.000379385 10 1 -0.000660481 -0.002295161 0.000944795 11 1 -0.002116758 -0.001977040 -0.001431294 12 1 0.000299502 0.000360511 0.000269855 13 1 -0.000318986 0.000045229 0.000030599 14 1 -0.000508941 -0.003386720 0.000972931 15 1 0.000616471 -0.000409979 -0.000228899 16 1 -0.000218524 -0.000709114 -0.000067822 17 1 0.000890372 -0.000819471 -0.000123593 18 6 -0.001061102 0.001981911 -0.001808070 19 6 -0.001295749 0.003941145 0.001800809 20 8 0.000343597 -0.001546783 0.000326147 21 6 0.002549293 -0.000929161 -0.003192598 22 8 -0.001668603 -0.000282812 -0.000029125 23 6 0.000436505 0.001143295 0.004229302 24 1 -0.000053577 0.000799883 -0.001276265 25 8 0.001595613 0.000686089 -0.001841619 26 1 -0.000202913 0.000781422 -0.000661476 ------------------------------------------------------------------- Cartesian Forces: Max 0.005247747 RMS 0.001725279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017567953 RMS 0.003541109 Search for a saddle point. Step number 33 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04893 -0.00435 0.00262 0.01113 0.01358 Eigenvalues --- 0.01430 0.02014 0.02127 0.02209 0.02339 Eigenvalues --- 0.02545 0.02842 0.03563 0.04072 0.04623 Eigenvalues --- 0.04822 0.05688 0.05839 0.06349 0.06538 Eigenvalues --- 0.07114 0.07284 0.07480 0.08013 0.08928 Eigenvalues --- 0.10798 0.12291 0.13772 0.14114 0.15253 Eigenvalues --- 0.15505 0.15821 0.15987 0.16000 0.16028 Eigenvalues --- 0.16222 0.16823 0.17929 0.19980 0.22311 Eigenvalues --- 0.23598 0.24807 0.24872 0.25433 0.26631 Eigenvalues --- 0.31904 0.32076 0.32540 0.33409 0.33739 Eigenvalues --- 0.34335 0.34426 0.34437 0.34860 0.34934 Eigenvalues --- 0.34953 0.35008 0.35254 0.35609 0.35793 Eigenvalues --- 0.37603 0.40994 0.41990 0.43023 0.45229 Eigenvalues --- 0.46316 0.47826 0.50395 0.53589 0.54869 Eigenvalues --- 1.03190 1.03360 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 0.58535 -0.27023 0.21670 -0.20238 0.17765 D50 D61 D10 D19 D46 1 0.17376 0.17126 -0.15331 0.14906 -0.14750 RFO step: Lambda0=7.641537608D-04 Lambda=-6.59963232D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11447252 RMS(Int)= 0.02589510 Iteration 2 RMS(Cart)= 0.03666644 RMS(Int)= 0.00206353 Iteration 3 RMS(Cart)= 0.00220093 RMS(Int)= 0.00027653 Iteration 4 RMS(Cart)= 0.00000746 RMS(Int)= 0.00027647 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84431 0.00116 0.00000 0.00269 0.00269 2.84700 R2 2.06649 0.00068 0.00000 0.00268 0.00268 2.06917 R3 2.06928 0.00070 0.00000 0.00355 0.00355 2.07284 R4 2.07574 -0.00100 0.00000 -0.00495 -0.00495 2.07079 R5 2.63727 0.00117 0.00000 -0.00900 -0.00900 2.62827 R6 2.05607 -0.00081 0.00000 -0.00390 -0.00390 2.05217 R7 2.63134 0.00223 0.00000 0.00888 0.00888 2.64022 R8 2.05868 -0.00030 0.00000 -0.00155 -0.00155 2.05713 R9 2.65294 0.00156 0.00000 0.00060 0.00060 2.65354 R10 2.05782 0.00030 0.00000 0.00197 0.00197 2.05979 R11 2.88254 0.00652 0.00000 0.01144 0.01144 2.89399 R12 2.05443 0.00104 0.00000 0.00715 0.00715 2.06158 R13 3.98264 -0.00479 0.00000 -0.01213 -0.01213 3.97051 R14 2.67818 -0.00128 0.00000 -0.00819 -0.00819 2.66999 R15 2.07221 0.00012 0.00000 0.00016 0.00016 2.07237 R16 2.07865 0.00000 0.00000 0.00106 0.00106 2.07971 R17 1.84958 -0.00072 0.00000 -0.00400 -0.00400 1.84558 R18 2.77701 -0.00190 0.00000 -0.00829 -0.00830 2.76871 R19 2.65072 0.00183 0.00000 -0.00672 -0.00660 2.64412 R20 2.04279 0.00069 0.00000 0.00185 0.00185 2.04464 R21 2.67704 0.00123 0.00000 0.00682 0.00669 2.68373 R22 2.26788 0.00161 0.00000 0.00234 0.00234 2.27022 R23 2.60086 0.00052 0.00000 0.00090 0.00084 2.60170 R24 2.28922 -0.00048 0.00000 -0.00297 -0.00297 2.28625 R25 2.81115 0.00058 0.00000 -0.00029 -0.00021 2.81094 R26 2.04604 -0.00070 0.00000 -0.00096 -0.00096 2.04508 A1 1.94207 -0.00018 0.00000 -0.00618 -0.00620 1.93587 A2 1.95408 -0.00043 0.00000 -0.00070 -0.00075 1.95333 A3 1.92828 0.00103 0.00000 0.01261 0.01258 1.94086 A4 1.86843 -0.00012 0.00000 -0.01057 -0.01062 1.85781 A5 1.89346 -0.00031 0.00000 0.00048 0.00049 1.89395 A6 1.87464 -0.00002 0.00000 0.00406 0.00401 1.87865 A7 2.12958 -0.00055 0.00000 0.00299 0.00268 2.13225 A8 2.01831 0.00073 0.00000 0.01153 0.01122 2.02953 A9 2.05931 0.00010 0.00000 0.00252 0.00216 2.06147 A10 2.15008 0.00113 0.00000 0.01206 0.01183 2.16190 A11 2.05817 -0.00155 0.00000 -0.00167 -0.00189 2.05628 A12 2.05862 0.00000 0.00000 -0.00378 -0.00402 2.05461 A13 2.14977 -0.00010 0.00000 0.02094 0.02076 2.17053 A14 2.05344 -0.00132 0.00000 -0.01413 -0.01434 2.03910 A15 2.05496 0.00119 0.00000 0.00028 0.00012 2.05508 A16 2.09303 -0.00187 0.00000 -0.01710 -0.01799 2.07504 A17 2.04762 0.00229 0.00000 0.00709 0.00718 2.05480 A18 1.78551 -0.01055 0.00000 0.01908 0.01908 1.80459 A19 1.99482 -0.00083 0.00000 0.00325 0.00394 1.99877 A20 1.86879 0.01757 0.00000 0.04384 0.04392 1.91270 A21 1.55706 -0.00627 0.00000 -0.05413 -0.05394 1.50312 A22 1.98187 0.01378 0.00000 0.04851 0.04833 2.03019 A23 1.89595 -0.00468 0.00000 -0.01199 -0.01280 1.88315 A24 1.90624 -0.00146 0.00000 -0.00644 -0.00612 1.90012 A25 1.82977 -0.00264 0.00000 0.02450 0.02404 1.85381 A26 1.96595 -0.00666 0.00000 -0.04962 -0.04932 1.91663 A27 1.87879 0.00103 0.00000 -0.00547 -0.00545 1.87334 A28 1.88302 -0.00658 0.00000 -0.06386 -0.06386 1.81916 A29 1.88136 -0.00005 0.00000 0.00596 0.00484 1.88621 A30 2.08605 -0.00019 0.00000 0.01293 0.01202 2.09807 A31 2.18535 0.00082 0.00000 0.01842 0.01763 2.20298 A32 1.86986 0.00060 0.00000 0.00265 0.00214 1.87200 A33 2.29847 -0.00013 0.00000 -0.00109 -0.00095 2.29752 A34 2.11460 -0.00047 0.00000 -0.00204 -0.00190 2.11270 A35 1.89987 0.00019 0.00000 0.00388 0.00318 1.90305 A36 2.11750 0.00121 0.00000 0.02032 0.02037 2.13787 A37 1.89377 -0.00049 0.00000 -0.00189 -0.00225 1.89151 A38 2.27168 -0.00074 0.00000 -0.01889 -0.01882 2.25287 A39 1.96057 -0.00946 0.00000 -0.01612 -0.01609 1.94448 A40 1.74566 0.00509 0.00000 0.00192 0.00193 1.74759 A41 1.56550 0.00353 0.00000 0.01825 0.01813 1.58364 A42 1.85623 0.00016 0.00000 0.00349 0.00343 1.85966 A43 2.19587 -0.00021 0.00000 -0.01443 -0.01437 2.18150 A44 2.06063 0.00090 0.00000 0.00888 0.00884 2.06947 D1 -0.07241 0.00005 0.00000 -0.30800 -0.30808 -0.38050 D2 2.65159 0.00083 0.00000 -0.26281 -0.26277 2.38882 D3 2.01773 -0.00052 0.00000 -0.32619 -0.32625 1.69148 D4 -1.54145 0.00026 0.00000 -0.28100 -0.28093 -1.82239 D5 -2.17684 -0.00013 0.00000 -0.31299 -0.31303 -2.48987 D6 0.54716 0.00065 0.00000 -0.26780 -0.26772 0.27944 D7 -3.00714 -0.00006 0.00000 -0.05649 -0.05655 -3.06368 D8 -0.06287 -0.00256 0.00000 -0.01748 -0.01750 -0.08036 D9 0.56135 -0.00099 0.00000 -0.10472 -0.10470 0.45665 D10 -2.77756 -0.00349 0.00000 -0.06571 -0.06565 -2.84321 D11 0.04554 -0.00529 0.00000 -0.02920 -0.02912 0.01642 D12 2.94298 -0.00620 0.00000 0.00455 0.00447 2.94745 D13 -2.89868 -0.00262 0.00000 -0.06844 -0.06836 -2.96704 D14 -0.00124 -0.00353 0.00000 -0.03469 -0.03477 -0.03601 D15 3.08413 0.00001 0.00000 0.02121 0.02110 3.10522 D16 -0.64625 -0.00097 0.00000 0.01032 0.01041 -0.63585 D17 1.02152 -0.01332 0.00000 -0.04011 -0.03989 0.98163 D18 0.18689 0.00126 0.00000 -0.01068 -0.01092 0.17597 D19 2.73969 0.00027 0.00000 -0.02157 -0.02161 2.71808 D20 -1.87572 -0.01208 0.00000 -0.07200 -0.07191 -1.94763 D21 -2.33725 0.00034 0.00000 -0.04507 -0.04493 -2.38218 D22 1.91757 -0.00146 0.00000 -0.09628 -0.09619 1.82139 D23 -0.12708 0.00077 0.00000 -0.07937 -0.07932 -0.20640 D24 1.37638 0.00029 0.00000 -0.03598 -0.03591 1.34047 D25 -0.65198 -0.00151 0.00000 -0.08720 -0.08716 -0.73914 D26 -2.69663 0.00072 0.00000 -0.07029 -0.07030 -2.76693 D27 -0.31760 -0.00081 0.00000 0.00382 0.00373 -0.31387 D28 -2.34596 -0.00261 0.00000 -0.04739 -0.04752 -2.39349 D29 1.89257 -0.00038 0.00000 -0.03049 -0.03066 1.86191 D30 -0.92364 -0.00123 0.00000 0.03913 0.03950 -0.88413 D31 1.03879 -0.00182 0.00000 0.03828 0.03862 1.07741 D32 3.10663 0.00025 0.00000 0.05112 0.05156 -3.12499 D33 -3.13926 -0.00212 0.00000 0.02644 0.02584 -3.11342 D34 -1.17683 -0.00271 0.00000 0.02559 0.02495 -1.15188 D35 0.89101 -0.00063 0.00000 0.03843 0.03789 0.92891 D36 1.13282 -0.00142 0.00000 0.03536 0.03555 1.16837 D37 3.09525 -0.00201 0.00000 0.03451 0.03467 3.12992 D38 -1.12010 0.00006 0.00000 0.04735 0.04761 -1.07249 D39 1.26125 0.00320 0.00000 0.03236 0.03157 1.29282 D40 -2.95505 0.00322 0.00000 0.05950 0.06014 -2.89491 D41 -0.91716 -0.00052 0.00000 0.04251 0.04266 -0.87451 D42 -0.15733 0.00143 0.00000 0.06961 0.06958 -0.08775 D43 2.95919 0.00150 0.00000 0.04639 0.04640 3.00559 D44 -2.79910 0.00016 0.00000 -0.00091 -0.00093 -2.80003 D45 0.31742 0.00023 0.00000 -0.02413 -0.02411 0.29331 D46 1.94055 0.00133 0.00000 -0.04970 -0.04985 1.89070 D47 0.04766 -0.00049 0.00000 -0.04659 -0.04674 0.00092 D48 -2.47827 -0.00221 0.00000 -0.04778 -0.04784 -2.52611 D49 -1.73674 0.00230 0.00000 0.02359 0.02368 -1.71306 D50 2.65356 0.00048 0.00000 0.02670 0.02679 2.68035 D51 0.12763 -0.00123 0.00000 0.02551 0.02569 0.15332 D52 0.21106 -0.00175 0.00000 -0.06514 -0.06506 0.14600 D53 -2.90866 -0.00181 0.00000 -0.04488 -0.04485 -2.95351 D54 2.97945 0.00250 0.00000 0.05814 0.05852 3.03798 D55 -0.18307 0.00161 0.00000 0.03688 0.03682 -0.14624 D56 -1.96009 0.00758 0.00000 0.02334 0.02329 -1.93680 D57 0.08193 -0.00062 0.00000 0.00764 0.00761 0.08953 D58 2.66408 0.00050 0.00000 -0.00079 -0.00088 2.66321 D59 1.15811 0.00662 0.00000 0.00024 0.00036 1.15847 D60 -3.08306 -0.00158 0.00000 -0.01546 -0.01532 -3.09838 D61 -0.50090 -0.00046 0.00000 -0.02389 -0.02380 -0.52471 Item Value Threshold Converged? Maximum Force 0.017568 0.000450 NO RMS Force 0.003541 0.000300 NO Maximum Displacement 0.818183 0.001800 NO RMS Displacement 0.139128 0.001200 NO Predicted change in Energy=-5.017726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163869 -0.050822 -0.037701 2 6 0 0.090671 -0.036656 1.467021 3 6 0 1.230026 -0.066119 2.264129 4 6 0 1.202709 -0.144599 3.658797 5 6 0 0.028802 -0.222246 4.425393 6 6 0 0.145874 -0.352336 5.946792 7 8 0 -0.713430 -1.289153 6.563433 8 1 0 -0.328407 -2.156452 6.332417 9 1 0 -0.096263 0.622026 6.387966 10 1 0 1.191425 -0.578596 6.205257 11 1 0 -0.838321 0.345490 4.084909 12 1 0 2.149686 -0.347945 4.158774 13 1 0 2.193306 -0.177577 1.769465 14 1 0 -0.827063 0.349906 1.900206 15 1 0 1.142831 0.295770 -0.384739 16 1 0 0.029775 -1.060568 -0.444664 17 1 0 -0.608323 0.589931 -0.478116 18 6 0 -1.045334 -1.848354 2.252653 19 6 0 -0.122770 -2.837339 1.689260 20 8 0 0.603266 -3.400963 2.771884 21 6 0 0.056051 -2.961948 3.956487 22 8 0 0.420593 -3.375465 5.033428 23 6 0 -0.949933 -1.910777 3.647210 24 1 0 -1.774686 -1.765960 4.332771 25 8 0 0.044933 -3.222181 0.563642 26 1 0 -1.906257 -1.521367 1.684703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506567 0.000000 3 C 2.536798 1.390820 0.000000 4 C 3.840844 2.460115 1.397142 0.000000 5 C 4.468426 2.964833 2.477575 1.404192 0.000000 6 C 5.992110 4.491219 3.849586 2.528829 1.531432 7 O 6.773336 5.309307 4.874100 3.663127 2.502082 8 H 6.727140 5.323649 4.832099 3.679689 2.739616 9 H 6.466034 4.968351 4.386185 3.118238 2.140124 10 H 6.348932 4.894511 3.974495 2.583203 2.155596 11 H 4.261146 2.803998 2.786167 2.141860 1.090943 12 H 4.652113 3.403231 2.124825 1.089996 2.141269 13 H 2.720392 2.128945 1.088587 2.133529 3.426517 14 H 2.213145 1.085962 2.130054 2.730779 2.726982 15 H 1.094956 2.155589 2.674896 4.067886 4.964551 16 H 1.096899 2.169480 3.125235 4.364994 4.941684 17 H 1.095814 2.159805 3.365981 4.575305 5.010983 18 C 3.152620 2.278151 2.890287 3.151780 2.918697 19 C 3.290779 2.817582 3.136908 3.589821 3.787889 20 O 4.394346 3.644719 3.431010 3.427806 3.628821 21 C 4.943664 3.841350 3.553607 3.056288 2.779673 22 O 6.069226 4.896504 4.390441 3.597195 3.235119 23 C 4.275343 3.057517 3.172996 2.784491 2.101102 24 H 5.079440 3.831784 4.024554 3.456578 2.375753 25 O 3.230058 3.311458 3.775822 4.515744 4.890091 26 H 3.068321 2.497893 3.505675 3.931693 3.597715 6 7 8 9 10 6 C 0.000000 7 O 1.412896 0.000000 8 H 1.904858 0.976636 0.000000 9 H 1.096652 2.016008 2.788712 0.000000 10 H 1.100534 2.064377 2.194468 1.770033 0.000000 11 H 2.218604 2.971655 3.401620 2.435404 3.077284 12 H 2.685571 3.855605 3.759836 3.309747 2.271465 13 H 4.655382 5.715491 5.576335 5.216516 4.565175 14 H 4.220735 4.944199 5.116149 4.555010 4.844571 15 H 6.442224 7.364426 7.300556 6.892847 6.647926 16 H 6.431624 7.051101 6.874452 7.037887 6.767804 17 H 6.537286 7.288718 7.348764 6.885225 7.019402 18 C 4.159772 4.359551 4.153719 4.909616 4.715766 19 C 4.937002 5.148137 4.697319 5.834873 5.217591 20 O 4.425311 4.535336 3.885128 5.454341 4.483273 21 C 3.283208 3.191631 2.538046 4.333608 3.467911 22 O 3.170018 2.824822 1.932451 4.252276 3.128872 23 C 2.986237 2.991104 2.767126 3.828262 3.592175 24 H 2.879574 2.515842 2.498558 3.569791 3.703222 25 O 6.101189 6.348953 5.878259 6.980016 6.334888 26 H 4.872707 5.027799 4.949161 5.476395 5.560563 11 12 13 14 15 11 H 0.000000 12 H 3.068305 0.000000 13 H 3.850408 2.395773 0.000000 14 H 2.184737 3.801205 3.068869 0.000000 15 H 4.889293 4.698046 2.442980 3.017347 0.000000 16 H 4.821579 5.117959 3.219147 2.867407 1.755602 17 H 4.575352 5.476036 3.672847 2.400390 1.778142 18 C 2.865828 4.011568 3.676105 2.237008 4.042421 19 C 4.047413 4.178473 3.527743 3.270941 3.964793 20 O 4.223520 3.692669 3.731392 4.107880 4.890933 21 C 3.428635 3.355181 4.135655 3.997068 5.535346 22 O 4.041047 3.594532 4.901270 5.025148 6.584537 23 C 2.301039 3.508815 4.050908 2.859687 5.050260 24 H 2.323023 4.176331 4.983819 3.360394 5.917561 25 O 5.089965 5.061245 3.916520 3.912363 3.805362 26 H 3.222830 4.893733 4.315017 2.170890 4.108712 16 17 18 19 20 16 H 0.000000 17 H 1.769868 0.000000 18 C 3.008652 3.686911 0.000000 19 C 2.780974 4.084049 1.465137 0.000000 20 O 4.019020 5.287501 2.323376 1.420167 0.000000 21 C 4.794379 5.720396 2.314344 2.277679 1.376758 22 O 5.959948 6.867324 3.494813 3.430493 2.269053 23 C 4.292565 4.836171 1.399209 2.318681 2.323634 24 H 5.155341 5.482267 2.205817 3.296184 3.280893 25 O 2.385263 4.005520 2.434922 1.201351 2.284739 26 H 2.914577 3.289376 1.081978 2.216445 3.318516 21 22 23 24 25 21 C 0.000000 22 O 1.209830 0.000000 23 C 1.487486 2.438289 0.000000 24 H 2.218913 2.810814 1.082212 0.000000 25 O 3.402829 4.488163 3.495416 4.431470 0.000000 26 H 3.329704 4.479494 2.217573 2.662593 2.820761 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.236270 -1.413457 -0.220856 2 6 0 -1.730091 -1.446171 -0.230827 3 6 0 -0.984187 -1.562078 0.937323 4 6 0 0.411213 -1.506064 0.978882 5 6 0 1.230254 -1.307918 -0.144356 6 6 0 2.746487 -1.219505 0.051870 7 8 0 3.412840 -0.201444 -0.666324 8 1 0 3.176147 0.619915 -0.193921 9 1 0 3.185367 -2.167387 -0.282119 10 1 0 2.961049 -1.119491 1.126643 11 1 0 0.921402 -1.766109 -1.085009 12 1 0 0.871119 -1.421832 1.963505 13 1 0 -1.519766 -1.553101 1.885003 14 1 0 -1.261511 -1.732512 -1.167713 15 1 0 -3.631004 -1.863881 0.695785 16 1 0 -3.623767 -0.387840 -0.254683 17 1 0 -3.650118 -1.953274 -1.080005 18 6 0 -0.871295 0.469577 -1.115333 19 6 0 -1.462368 1.356043 -0.109630 20 8 0 -0.405945 1.813009 0.722251 21 6 0 0.796071 1.418514 0.179116 22 8 0 1.860971 1.768005 0.634674 23 6 0 0.518322 0.495551 -0.953849 24 1 0 1.237993 0.434102 -1.759753 25 8 0 -2.589265 1.739253 0.053145 26 1 0 -1.404532 0.253881 -2.031745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0906771 0.5933240 0.4469585 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.3003696281 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 -0.004823 0.001571 0.004706 Ang= -0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.102679309 A.U. after 14 cycles NFock= 14 Conv=0.69D-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 -0.001702976 -0.000971950 -0.000520898 2 6 -0.006649710 0.002804713 0.001263859 3 6 0.003028884 0.001233999 0.005886137 4 6 0.002630169 -0.000381465 -0.004139287 5 6 -0.003187467 -0.000043738 -0.000920316 6 6 0.002850693 0.001607271 0.001614947 7 8 -0.001600222 0.000581521 -0.003271314 8 1 -0.003466724 -0.003574071 0.000643157 9 1 0.000252930 0.000601216 0.000054827 10 1 0.000759479 0.001523104 -0.001405163 11 1 0.001697044 -0.000170581 0.000334124 12 1 -0.000717822 0.000137222 0.000545609 13 1 0.000210720 -0.000465998 -0.000001410 14 1 0.003888920 0.005974445 -0.001057114 15 1 0.000375763 0.000566495 0.000523577 16 1 -0.000604390 -0.001356797 0.001145455 17 1 0.000697148 -0.000154711 0.000227481 18 6 0.000076133 -0.002429960 -0.007849432 19 6 -0.005795895 -0.004199763 0.002111414 20 8 0.002051367 -0.000160401 0.000864965 21 6 0.000086193 0.004545861 -0.001917512 22 8 0.001661748 -0.003798567 -0.000693224 23 6 0.000769390 0.000926064 0.006375541 24 1 0.000375270 -0.000016751 0.000578798 25 8 0.002709672 0.000084403 -0.000924773 26 1 -0.000396314 -0.002861558 0.000530552 ------------------------------------------------------------------- Cartesian Forces: Max 0.007849432 RMS 0.002496810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011288559 RMS 0.003670748 Search for a saddle point. Step number 34 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05046 -0.00762 0.00236 0.01126 0.01365 Eigenvalues --- 0.01428 0.02013 0.02128 0.02219 0.02348 Eigenvalues --- 0.02577 0.02889 0.03570 0.04130 0.04654 Eigenvalues --- 0.05000 0.05692 0.05848 0.06350 0.06637 Eigenvalues --- 0.07119 0.07286 0.07481 0.08073 0.09018 Eigenvalues --- 0.10809 0.12306 0.13841 0.14141 0.15255 Eigenvalues --- 0.15534 0.15831 0.15992 0.16011 0.16037 Eigenvalues --- 0.16304 0.16992 0.17978 0.20113 0.22319 Eigenvalues --- 0.23619 0.24815 0.24865 0.25515 0.26845 Eigenvalues --- 0.32023 0.32230 0.32605 0.33410 0.33739 Eigenvalues --- 0.34335 0.34427 0.34437 0.34870 0.34935 Eigenvalues --- 0.34953 0.35046 0.35268 0.35613 0.35797 Eigenvalues --- 0.37883 0.40995 0.42101 0.43603 0.45327 Eigenvalues --- 0.46319 0.47878 0.50901 0.53598 0.55034 Eigenvalues --- 1.03191 1.03361 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 0.57846 -0.26764 0.21455 -0.19832 0.17364 D50 D61 D46 D10 D19 1 0.17293 0.16871 -0.15363 -0.14760 0.14759 RFO step: Lambda0=1.743536650D-04 Lambda=-1.07494962D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10205690 RMS(Int)= 0.01702113 Iteration 2 RMS(Cart)= 0.02348313 RMS(Int)= 0.00082905 Iteration 3 RMS(Cart)= 0.00082528 RMS(Int)= 0.00029179 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00029179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84700 -0.00141 0.00000 -0.00605 -0.00605 2.84095 R2 2.06917 0.00035 0.00000 0.00239 0.00239 2.07156 R3 2.07284 0.00090 0.00000 0.00674 0.00674 2.07958 R4 2.07079 -0.00067 0.00000 -0.00454 -0.00454 2.06625 R5 2.62827 0.00251 0.00000 -0.00484 -0.00484 2.62343 R6 2.05217 -0.00158 0.00000 -0.00570 -0.00570 2.04647 R7 2.64022 -0.00704 0.00000 -0.00742 -0.00742 2.63280 R8 2.05713 0.00024 0.00000 0.00050 0.00050 2.05763 R9 2.65354 -0.00073 0.00000 -0.00027 -0.00027 2.65327 R10 2.05979 -0.00040 0.00000 -0.00155 -0.00155 2.05825 R11 2.89399 -0.00250 0.00000 0.00222 0.00222 2.89621 R12 2.06158 -0.00154 0.00000 -0.00483 -0.00483 2.05675 R13 3.97051 0.00598 0.00000 -0.10731 -0.10731 3.86320 R14 2.66999 0.00392 0.00000 0.01330 0.01330 2.68328 R15 2.07237 0.00050 0.00000 0.00194 0.00194 2.07432 R16 2.07971 0.00008 0.00000 -0.00028 -0.00028 2.07943 R17 1.84558 0.00165 0.00000 0.00365 0.00365 1.84923 R18 2.76871 0.00072 0.00000 -0.00785 -0.00785 2.76086 R19 2.64412 0.00727 0.00000 0.01398 0.01401 2.65813 R20 2.04464 -0.00083 0.00000 -0.00261 -0.00261 2.04203 R21 2.68373 -0.00086 0.00000 0.00173 0.00169 2.68542 R22 2.27022 0.00122 0.00000 0.00284 0.00284 2.27306 R23 2.60170 -0.00121 0.00000 -0.00626 -0.00629 2.59541 R24 2.28625 0.00118 0.00000 0.00027 0.00027 2.28652 R25 2.81094 0.00224 0.00000 0.01386 0.01388 2.82482 R26 2.04508 0.00008 0.00000 -0.00005 -0.00005 2.04503 A1 1.93587 -0.00061 0.00000 -0.00806 -0.00815 1.92772 A2 1.95333 -0.00218 0.00000 -0.02280 -0.02284 1.93049 A3 1.94086 0.00060 0.00000 0.01757 0.01762 1.95848 A4 1.85781 0.00141 0.00000 0.00563 0.00545 1.86326 A5 1.89395 0.00009 0.00000 0.00238 0.00238 1.89633 A6 1.87865 0.00081 0.00000 0.00568 0.00578 1.88442 A7 2.13225 0.00280 0.00000 0.01601 0.01599 2.14824 A8 2.02953 0.00008 0.00000 0.00546 0.00546 2.03499 A9 2.06147 -0.00314 0.00000 -0.01861 -0.01865 2.04282 A10 2.16190 -0.00772 0.00000 -0.02563 -0.02573 2.13617 A11 2.05628 0.00511 0.00000 0.01366 0.01356 2.06984 A12 2.05461 0.00282 0.00000 0.00865 0.00856 2.06317 A13 2.17053 -0.00793 0.00000 -0.02359 -0.02384 2.14668 A14 2.03910 0.00641 0.00000 0.01741 0.01712 2.05622 A15 2.05508 0.00142 0.00000 -0.00100 -0.00122 2.05386 A16 2.07504 0.00387 0.00000 0.00554 0.00521 2.08025 A17 2.05480 -0.00199 0.00000 -0.00013 -0.00027 2.05452 A18 1.80459 0.00372 0.00000 -0.00885 -0.00896 1.79563 A19 1.99877 -0.00155 0.00000 -0.01406 -0.01371 1.98505 A20 1.91270 -0.01104 0.00000 -0.02650 -0.02652 1.88619 A21 1.50312 0.00646 0.00000 0.05405 0.05411 1.55723 A22 2.03019 -0.00748 0.00000 -0.01399 -0.01397 2.01623 A23 1.88315 0.00190 0.00000 0.00542 0.00546 1.88861 A24 1.90012 0.00006 0.00000 -0.01188 -0.01184 1.88828 A25 1.85381 0.00106 0.00000 0.00736 0.00736 1.86116 A26 1.91663 0.00549 0.00000 0.02032 0.02025 1.93688 A27 1.87334 -0.00068 0.00000 -0.00679 -0.00685 1.86649 A28 1.81916 0.00829 0.00000 0.04459 0.04459 1.86375 A29 1.88621 -0.00011 0.00000 0.00556 0.00577 1.89198 A30 2.09807 -0.00040 0.00000 -0.00525 -0.00530 2.09277 A31 2.20298 0.00025 0.00000 -0.00100 -0.00110 2.20188 A32 1.87200 0.00079 0.00000 0.00545 0.00514 1.87714 A33 2.29752 0.00146 0.00000 0.00896 0.00853 2.30605 A34 2.11270 -0.00216 0.00000 -0.01228 -0.01271 2.09999 A35 1.90305 0.00017 0.00000 -0.00701 -0.00691 1.89614 A36 2.13787 -0.00527 0.00000 -0.01635 -0.01667 2.12119 A37 1.89151 0.00227 0.00000 0.01089 0.01084 1.90235 A38 2.25287 0.00308 0.00000 0.00709 0.00676 2.25963 A39 1.94448 0.01065 0.00000 0.05211 0.05210 1.99658 A40 1.74759 -0.00400 0.00000 -0.01442 -0.01394 1.73365 A41 1.58364 -0.00371 0.00000 0.02963 0.02972 1.61335 A42 1.85966 -0.00346 0.00000 -0.01672 -0.01693 1.84274 A43 2.18150 0.00012 0.00000 -0.02184 -0.02373 2.15777 A44 2.06947 0.00160 0.00000 -0.00456 -0.00526 2.06421 D1 -0.38050 0.00088 0.00000 -0.26670 -0.26681 -0.64731 D2 2.38882 -0.00059 0.00000 -0.26232 -0.26236 2.12646 D3 1.69148 0.00082 0.00000 -0.27994 -0.27987 1.41161 D4 -1.82239 -0.00066 0.00000 -0.27556 -0.27542 -2.09780 D5 -2.48987 0.00077 0.00000 -0.27613 -0.27620 -2.76607 D6 0.27944 -0.00070 0.00000 -0.27175 -0.27175 0.00770 D7 -3.06368 0.00344 0.00000 0.11265 0.11262 -2.95106 D8 -0.08036 0.00538 0.00000 0.08861 0.08854 0.00818 D9 0.45665 0.00426 0.00000 0.10316 0.10323 0.55988 D10 -2.84321 0.00620 0.00000 0.07911 0.07915 -2.76407 D11 0.01642 0.00873 0.00000 0.08825 0.08839 0.10481 D12 2.94745 0.00845 0.00000 0.04810 0.04800 2.99545 D13 -2.96704 0.00660 0.00000 0.11185 0.11194 -2.85510 D14 -0.03601 0.00632 0.00000 0.07170 0.07156 0.03555 D15 3.10522 0.00230 0.00000 -0.01493 -0.01489 3.09034 D16 -0.63585 0.00232 0.00000 -0.03479 -0.03469 -0.67053 D17 0.98163 0.01129 0.00000 0.02312 0.02326 1.00488 D18 0.17597 0.00204 0.00000 0.02356 0.02341 0.19938 D19 2.71808 0.00206 0.00000 0.00370 0.00361 2.72169 D20 -1.94763 0.01103 0.00000 0.06160 0.06155 -1.88608 D21 -2.38218 -0.00188 0.00000 -0.05891 -0.05893 -2.44112 D22 1.82139 0.00016 0.00000 -0.06341 -0.06341 1.75798 D23 -0.20640 -0.00009 0.00000 -0.05205 -0.05202 -0.25842 D24 1.34047 -0.00167 0.00000 -0.04399 -0.04400 1.29647 D25 -0.73914 0.00037 0.00000 -0.04849 -0.04848 -0.78762 D26 -2.76693 0.00011 0.00000 -0.03713 -0.03709 -2.80402 D27 -0.31387 -0.00323 0.00000 -0.08864 -0.08869 -0.40256 D28 -2.39349 -0.00119 0.00000 -0.09315 -0.09316 -2.48664 D29 1.86191 -0.00145 0.00000 -0.08178 -0.08177 1.78014 D30 -0.88413 0.00173 0.00000 -0.01556 -0.01492 -0.89905 D31 1.07741 -0.00039 0.00000 -0.02317 -0.02298 1.05443 D32 -3.12499 0.00000 0.00000 -0.02320 -0.02384 3.13436 D33 -3.11342 0.00107 0.00000 -0.00136 -0.00101 -3.11443 D34 -1.15188 -0.00106 0.00000 -0.00897 -0.00907 -1.16095 D35 0.92891 -0.00066 0.00000 -0.00900 -0.00993 0.91898 D36 1.16837 0.00137 0.00000 -0.00351 -0.00276 1.16561 D37 3.12992 -0.00075 0.00000 -0.01111 -0.01083 3.11909 D38 -1.07249 -0.00036 0.00000 -0.01115 -0.01168 -1.08417 D39 1.29282 -0.00078 0.00000 0.04167 0.04162 1.33444 D40 -2.89491 -0.00222 0.00000 0.04534 0.04527 -2.84964 D41 -0.87451 0.00028 0.00000 0.05144 0.05157 -0.82294 D42 -0.08775 -0.00070 0.00000 0.00864 0.00855 -0.07921 D43 3.00559 0.00147 0.00000 0.06149 0.06175 3.06734 D44 -2.80003 -0.00023 0.00000 0.01007 0.00984 -2.79019 D45 0.29331 0.00194 0.00000 0.06292 0.06305 0.35636 D46 1.89070 -0.00224 0.00000 -0.02024 -0.02014 1.87056 D47 0.00092 -0.00054 0.00000 -0.01800 -0.01771 -0.01679 D48 -2.52611 0.00183 0.00000 0.05110 0.05017 -2.47594 D49 -1.71306 -0.00295 0.00000 -0.02295 -0.02269 -1.73575 D50 2.68035 -0.00125 0.00000 -0.02071 -0.02026 2.66009 D51 0.15332 0.00111 0.00000 0.04839 0.04762 0.20094 D52 0.14600 0.00185 0.00000 0.00497 0.00504 0.15104 D53 -2.95351 -0.00016 0.00000 -0.04176 -0.04130 -2.99481 D54 3.03798 -0.00421 0.00000 -0.05401 -0.05380 2.98417 D55 -0.14624 -0.00233 0.00000 -0.01659 -0.01669 -0.16293 D56 -1.93680 -0.00714 0.00000 -0.02338 -0.02359 -1.96039 D57 0.08953 0.00170 0.00000 0.02208 0.02194 0.11147 D58 2.66321 -0.00094 0.00000 -0.04857 -0.04896 2.61424 D59 1.15847 -0.00537 0.00000 0.01655 0.01665 1.17512 D60 -3.09838 0.00347 0.00000 0.06200 0.06217 -3.03621 D61 -0.52471 0.00083 0.00000 -0.00865 -0.00872 -0.53343 Item Value Threshold Converged? Maximum Force 0.011289 0.000450 NO RMS Force 0.003671 0.000300 NO Maximum Displacement 0.567100 0.001800 NO RMS Displacement 0.107776 0.001200 NO Predicted change in Energy=-8.303843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075653 -0.058922 0.012664 2 6 0 0.104865 0.083027 1.509027 3 6 0 1.258999 -0.079309 2.263275 4 6 0 1.236043 -0.165630 3.653624 5 6 0 0.046039 -0.219207 4.396839 6 6 0 0.122072 -0.381749 5.918904 7 8 0 -0.843080 -1.252609 6.490128 8 1 0 -0.546714 -2.165853 6.301047 9 1 0 -0.033263 0.603479 6.377271 10 1 0 1.142747 -0.699501 6.179882 11 1 0 -0.787361 0.396112 4.063059 12 1 0 2.162210 -0.430963 4.161683 13 1 0 2.189449 -0.313197 1.748337 14 1 0 -0.701146 0.650002 1.958086 15 1 0 0.994799 0.344086 -0.428312 16 1 0 0.024520 -1.119936 -0.274849 17 1 0 -0.780570 0.453391 -0.434513 18 6 0 -1.008081 -1.867480 2.227671 19 6 0 -0.073160 -2.855118 1.693851 20 8 0 0.677369 -3.368784 2.785763 21 6 0 0.126833 -2.902979 3.954629 22 8 0 0.481638 -3.322666 5.032595 23 6 0 -0.896698 -1.863057 3.629871 24 1 0 -1.740385 -1.748086 4.297775 25 8 0 0.132586 -3.249917 0.576418 26 1 0 -1.882331 -1.589433 1.656651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503365 0.000000 3 C 2.542828 1.388260 0.000000 4 C 3.822889 2.437353 1.393215 0.000000 5 C 4.387204 2.904180 2.458239 1.404048 0.000000 6 C 5.915238 4.434335 3.840273 2.533601 1.532607 7 O 6.650301 5.243461 4.864324 3.681037 2.498061 8 H 6.661101 5.333430 4.890590 3.766691 2.786897 9 H 6.399911 4.897933 4.365902 3.101761 2.145976 10 H 6.291551 4.848343 3.967110 2.583738 2.147718 11 H 4.166240 2.723448 2.766376 2.139476 1.088385 12 H 4.659023 3.396091 2.131526 1.089178 2.139701 13 H 2.746880 2.135358 1.088853 2.135620 3.408460 14 H 2.211483 1.082944 2.113576 2.700520 2.694684 15 H 1.096223 2.147887 2.737463 4.120705 4.949699 16 H 1.100467 2.153088 3.008141 4.220354 4.757777 17 H 1.093413 2.167606 3.423693 4.600303 4.947488 18 C 3.058042 2.357875 2.887642 3.156854 2.921175 19 C 3.266076 2.949331 3.131135 3.576041 3.777351 20 O 4.359740 3.724623 3.381114 3.365337 3.593602 21 C 4.861108 3.859752 3.480746 2.968844 2.721159 22 O 6.001380 4.914899 4.335065 3.526693 3.197716 23 C 4.157470 3.047679 3.113899 2.725877 2.044317 24 H 4.951106 3.812484 3.990026 3.431941 2.353421 25 O 3.240912 3.461076 3.763914 4.494401 4.877326 26 H 2.979742 2.601512 3.537855 3.967288 3.620049 6 7 8 9 10 6 C 0.000000 7 O 1.419933 0.000000 8 H 1.943279 0.978569 0.000000 9 H 1.097681 2.028202 2.817559 0.000000 10 H 1.100388 2.084632 2.240346 1.766273 0.000000 11 H 2.208233 2.934629 3.410303 2.442794 3.067021 12 H 2.693030 3.889540 3.863287 3.286184 2.276959 13 H 4.655360 5.706426 5.625486 5.216107 4.569836 14 H 4.174958 4.917263 5.178243 4.469611 4.800485 15 H 6.447917 7.334306 7.345770 6.887681 6.691725 16 H 6.238350 6.821674 6.683013 6.871986 6.564354 17 H 6.471332 7.131970 7.230692 6.854298 6.984163 18 C 4.136405 4.309737 4.110266 4.926976 4.648678 19 C 4.899668 5.115182 4.682478 5.822191 5.123436 20 O 4.364321 4.529048 3.911859 5.402111 4.343005 21 C 3.196091 3.176980 2.550039 4.264982 3.292286 22 O 3.092543 2.857343 2.001173 4.181852 2.938422 23 C 2.910642 2.925165 2.710970 3.791771 3.466375 24 H 2.821999 2.420137 2.369067 3.573293 3.599209 25 O 6.063716 6.317683 5.865835 6.966065 6.238898 26 H 4.862400 4.955400 4.866883 5.523782 5.513864 11 12 13 14 15 11 H 0.000000 12 H 3.064922 0.000000 13 H 3.836985 2.416371 0.000000 14 H 2.121981 3.771356 3.054061 0.000000 15 H 4.832310 4.799125 2.568465 2.943588 0.000000 16 H 4.666368 4.972646 3.070998 2.940284 1.763052 17 H 4.497942 5.528748 3.764772 2.401978 1.778742 18 C 2.922536 3.981799 3.587444 2.550412 3.994596 19 C 4.085796 4.118689 3.403488 3.570722 3.984849 20 O 4.236905 3.567730 3.563601 4.328510 4.921021 21 C 3.425129 3.208815 3.978578 4.158775 5.523312 22 O 4.047180 3.456118 4.770730 5.160782 6.597720 23 C 2.302922 3.419156 3.932751 3.024660 4.991802 24 H 2.358162 4.121113 4.899197 3.507846 5.847590 25 O 5.128011 4.991993 3.772056 4.220602 3.830112 26 H 3.306380 4.896483 4.268088 2.549731 4.045175 16 17 18 19 20 16 H 0.000000 17 H 1.774548 0.000000 18 C 2.808503 3.539128 0.000000 19 C 2.626057 3.997074 1.460983 0.000000 20 O 3.853684 5.206227 2.325107 1.421063 0.000000 21 C 4.591100 5.599391 2.311422 2.270112 1.373431 22 O 5.764541 6.763213 3.493484 3.416667 2.255813 23 C 4.080160 4.679598 1.406624 2.326064 2.336112 24 H 4.941493 5.306816 2.199058 3.284141 3.279996 25 O 2.296335 3.945926 2.436983 1.202852 2.278623 26 H 2.754487 3.124096 1.080596 2.208267 3.315577 21 22 23 24 25 21 C 0.000000 22 O 1.209973 0.000000 23 C 1.494831 2.449062 0.000000 24 H 2.222168 2.820753 1.082184 0.000000 25 O 3.395984 4.470419 3.508045 4.428545 0.000000 26 H 3.323078 4.470956 2.222598 2.649690 2.825597 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.166187 -1.413748 -0.292531 2 6 0 -1.674292 -1.572486 -0.196834 3 6 0 -0.980675 -1.506874 1.003940 4 6 0 0.409455 -1.432958 1.059837 5 6 0 1.214384 -1.295530 -0.082333 6 6 0 2.731308 -1.154547 0.084841 7 8 0 3.357575 -0.217853 -0.779222 8 1 0 3.158668 0.671761 -0.423384 9 1 0 3.191297 -2.129462 -0.122178 10 1 0 2.940274 -0.918797 1.139170 11 1 0 0.921115 -1.841616 -0.976964 12 1 0 0.869802 -1.244678 2.028827 13 1 0 -1.542310 -1.340039 1.921728 14 1 0 -1.186963 -2.080309 -1.019873 15 1 0 -3.657177 -1.881766 0.568627 16 1 0 -3.444274 -0.349119 -0.276371 17 1 0 -3.570883 -1.854250 -1.207807 18 6 0 -0.886605 0.450492 -1.116989 19 6 0 -1.462826 1.368656 -0.137492 20 8 0 -0.408741 1.812178 0.706079 21 6 0 0.784593 1.378386 0.182542 22 8 0 1.844950 1.758761 0.624123 23 6 0 0.507769 0.423495 -0.933733 24 1 0 1.218317 0.367021 -1.748016 25 8 0 -2.587133 1.757636 0.039931 26 1 0 -1.412625 0.246176 -2.038535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0872720 0.6023794 0.4559523 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 939.6625250709 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.05D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.011409 0.000089 -0.002439 Ang= 1.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.103057439 A.U. after 14 cycles NFock= 14 Conv=0.27D-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 0.002760121 -0.000487842 -0.002023039 2 6 -0.006118251 -0.008092543 -0.006706890 3 6 0.006864234 0.001784229 0.005546780 4 6 0.006425985 0.001019549 -0.005114085 5 6 -0.008907089 -0.003267259 0.003485636 6 6 0.003360603 -0.003338768 0.000026829 7 8 -0.001052884 0.003327197 -0.001352668 8 1 0.002508459 0.002586893 -0.000782492 9 1 -0.001302034 -0.000860351 0.000083097 10 1 -0.000723955 -0.000537017 0.000721217 11 1 -0.000519799 -0.000113618 -0.001049812 12 1 0.000104657 -0.000277521 -0.000147304 13 1 0.000319729 0.000066019 -0.000036135 14 1 -0.004669081 -0.002695880 0.002017822 15 1 -0.000116448 0.000640672 -0.001307330 16 1 0.000962086 0.002545389 -0.000600904 17 1 0.000032913 0.000763335 0.000481051 18 6 0.000284903 0.009058215 -0.002273493 19 6 0.002817315 0.000548834 0.000910935 20 8 -0.001152706 0.002605711 -0.000931371 21 6 -0.003481493 -0.002853052 0.001251097 22 8 -0.000120556 0.000073763 0.001757783 23 6 0.002675265 -0.003250843 0.005628003 24 1 0.000523438 0.000025358 0.001520979 25 8 -0.000744157 0.000189603 -0.001090747 26 1 -0.000731256 0.000539927 -0.000014959 ------------------------------------------------------------------- Cartesian Forces: Max 0.009058215 RMS 0.002986577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012179811 RMS 0.003626334 Search for a saddle point. Step number 35 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05202 -0.00699 0.00231 0.01125 0.01366 Eigenvalues --- 0.01429 0.02013 0.02128 0.02218 0.02347 Eigenvalues --- 0.02580 0.02986 0.03581 0.04156 0.04712 Eigenvalues --- 0.05204 0.05751 0.05857 0.06366 0.06779 Eigenvalues --- 0.07118 0.07297 0.07481 0.08201 0.09081 Eigenvalues --- 0.10808 0.12341 0.13875 0.14148 0.15253 Eigenvalues --- 0.15594 0.15853 0.15985 0.16019 0.16068 Eigenvalues --- 0.16502 0.17310 0.18043 0.20220 0.22359 Eigenvalues --- 0.23635 0.24814 0.24907 0.25522 0.27175 Eigenvalues --- 0.32040 0.32327 0.32961 0.33410 0.33739 Eigenvalues --- 0.34342 0.34427 0.34438 0.34875 0.34935 Eigenvalues --- 0.34953 0.35074 0.35337 0.35623 0.35807 Eigenvalues --- 0.38259 0.40991 0.42201 0.43851 0.45383 Eigenvalues --- 0.46319 0.47877 0.50897 0.53619 0.55937 Eigenvalues --- 1.03195 1.03361 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 -0.59348 0.26611 -0.21717 0.20016 -0.17551 D50 D61 D46 D19 D10 1 -0.17145 -0.16662 0.15106 -0.14957 0.14677 RFO step: Lambda0=6.337731660D-04 Lambda=-9.93337865D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13597761 RMS(Int)= 0.02853781 Iteration 2 RMS(Cart)= 0.04186075 RMS(Int)= 0.00257083 Iteration 3 RMS(Cart)= 0.00281720 RMS(Int)= 0.00019208 Iteration 4 RMS(Cart)= 0.00001294 RMS(Int)= 0.00019179 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84095 0.00304 0.00000 0.00644 0.00644 2.84739 R2 2.07156 0.00066 0.00000 0.00515 0.00515 2.07671 R3 2.07958 -0.00234 0.00000 -0.00555 -0.00555 2.07403 R4 2.06625 0.00014 0.00000 -0.00304 -0.00304 2.06321 R5 2.62343 0.00951 0.00000 0.01640 0.01640 2.63983 R6 2.04647 0.00290 0.00000 0.00651 0.00651 2.05298 R7 2.63280 0.00229 0.00000 0.00124 0.00124 2.63404 R8 2.05763 0.00028 0.00000 0.00159 0.00159 2.05922 R9 2.65327 0.00956 0.00000 0.01744 0.01744 2.67071 R10 2.05825 0.00009 0.00000 0.00062 0.00062 2.05887 R11 2.89621 -0.00128 0.00000 -0.00615 -0.00615 2.89006 R12 2.05675 0.00066 0.00000 0.00199 0.00199 2.05874 R13 3.86320 -0.00815 0.00000 -0.00816 -0.00816 3.85504 R14 2.68328 -0.00548 0.00000 -0.01495 -0.01495 2.66833 R15 2.07432 -0.00055 0.00000 -0.00175 -0.00175 2.07256 R16 2.07943 -0.00034 0.00000 -0.00220 -0.00220 2.07723 R17 1.84923 -0.00150 0.00000 -0.00278 -0.00278 1.84644 R18 2.76086 -0.00031 0.00000 -0.00471 -0.00464 2.75622 R19 2.65813 0.00125 0.00000 0.00367 0.00367 2.66181 R20 2.04203 0.00074 0.00000 0.00119 0.00119 2.04322 R21 2.68542 0.00012 0.00000 0.00711 0.00715 2.69257 R22 2.27306 0.00082 0.00000 0.00323 0.00323 2.27629 R23 2.59541 0.00107 0.00000 -0.00315 -0.00322 2.59219 R24 2.28652 0.00151 0.00000 0.00143 0.00143 2.28795 R25 2.82482 -0.00212 0.00000 -0.00384 -0.00389 2.82093 R26 2.04503 0.00053 0.00000 0.00204 0.00204 2.04707 A1 1.92772 0.00125 0.00000 0.00338 0.00335 1.93106 A2 1.93049 0.00208 0.00000 0.00974 0.00973 1.94021 A3 1.95848 -0.00164 0.00000 -0.00847 -0.00848 1.95000 A4 1.86326 -0.00118 0.00000 -0.00452 -0.00454 1.85872 A5 1.89633 -0.00071 0.00000 -0.01061 -0.01064 1.88568 A6 1.88442 0.00016 0.00000 0.01049 0.01050 1.89492 A7 2.14824 -0.00449 0.00000 -0.00900 -0.00921 2.13903 A8 2.03499 0.00041 0.00000 0.00890 0.00868 2.04367 A9 2.04282 0.00366 0.00000 0.01268 0.01247 2.05528 A10 2.13617 0.00928 0.00000 0.02442 0.02441 2.16058 A11 2.06984 -0.00592 0.00000 -0.01119 -0.01120 2.05864 A12 2.06317 -0.00351 0.00000 -0.01185 -0.01186 2.05130 A13 2.14668 0.00991 0.00000 0.02786 0.02741 2.17409 A14 2.05622 -0.00671 0.00000 -0.01415 -0.01464 2.04158 A15 2.05386 -0.00267 0.00000 -0.00200 -0.00244 2.05142 A16 2.08025 -0.00320 0.00000 -0.00832 -0.00842 2.07182 A17 2.05452 0.00090 0.00000 -0.01512 -0.01486 2.03966 A18 1.79563 0.00163 0.00000 0.05650 0.05667 1.85229 A19 1.98505 0.00144 0.00000 0.01106 0.01068 1.99573 A20 1.88619 0.00464 0.00000 -0.01831 -0.01843 1.86775 A21 1.55723 -0.00480 0.00000 -0.02144 -0.02114 1.53609 A22 2.01623 -0.00215 0.00000 -0.03170 -0.03176 1.98447 A23 1.88861 0.00043 0.00000 0.00542 0.00498 1.89359 A24 1.88828 0.00194 0.00000 0.02575 0.02574 1.91402 A25 1.86116 -0.00033 0.00000 -0.01231 -0.01255 1.84862 A26 1.93688 0.00015 0.00000 0.00693 0.00718 1.94407 A27 1.86649 0.00005 0.00000 0.00787 0.00765 1.87415 A28 1.86375 -0.00613 0.00000 -0.02788 -0.02788 1.83587 A29 1.89198 -0.00156 0.00000 -0.00507 -0.00574 1.88624 A30 2.09277 0.00085 0.00000 0.01746 0.01689 2.10966 A31 2.20188 0.00039 0.00000 0.01530 0.01454 2.21642 A32 1.87714 -0.00059 0.00000 -0.00188 -0.00197 1.87517 A33 2.30605 -0.00087 0.00000 0.00207 0.00196 2.30801 A34 2.09999 0.00146 0.00000 -0.00008 -0.00018 2.09980 A35 1.89614 0.00223 0.00000 0.00944 0.00932 1.90546 A36 2.12119 0.00245 0.00000 0.01504 0.01504 2.13624 A37 1.90235 -0.00283 0.00000 -0.01164 -0.01189 1.89046 A38 2.25963 0.00037 0.00000 -0.00352 -0.00352 2.25611 A39 1.99658 -0.01218 0.00000 -0.03200 -0.03202 1.96456 A40 1.73365 0.00594 0.00000 0.01952 0.01990 1.75356 A41 1.61335 0.00348 0.00000 -0.01083 -0.01079 1.60257 A42 1.84274 0.00296 0.00000 0.01068 0.01073 1.85347 A43 2.15777 0.00104 0.00000 0.01448 0.01414 2.17190 A44 2.06421 -0.00210 0.00000 -0.00879 -0.00890 2.05532 D1 -0.64731 -0.00067 0.00000 -0.31426 -0.31426 -0.96157 D2 2.12646 -0.00114 0.00000 -0.27238 -0.27238 1.85408 D3 1.41161 -0.00006 0.00000 -0.31169 -0.31167 1.09994 D4 -2.09780 -0.00052 0.00000 -0.26980 -0.26979 -2.36760 D5 -2.76607 0.00047 0.00000 -0.29726 -0.29727 -3.06334 D6 0.00770 0.00001 0.00000 -0.25537 -0.25539 -0.24769 D7 -2.95106 -0.00548 0.00000 -0.06497 -0.06494 -3.01600 D8 0.00818 -0.00691 0.00000 -0.05741 -0.05738 -0.04920 D9 0.55988 -0.00437 0.00000 -0.10627 -0.10630 0.45358 D10 -2.76407 -0.00580 0.00000 -0.09871 -0.09874 -2.86281 D11 0.10481 -0.00952 0.00000 -0.08097 -0.08088 0.02393 D12 2.99545 -0.00757 0.00000 -0.02695 -0.02705 2.96840 D13 -2.85510 -0.00784 0.00000 -0.08855 -0.08845 -2.94355 D14 0.03555 -0.00590 0.00000 -0.03453 -0.03462 0.00092 D15 3.09034 -0.00116 0.00000 0.04659 0.04671 3.13704 D16 -0.67053 -0.00209 0.00000 0.02942 0.02967 -0.64086 D17 1.00488 -0.00653 0.00000 0.03133 0.03124 1.03612 D18 0.19938 -0.00256 0.00000 -0.00572 -0.00579 0.19359 D19 2.72169 -0.00349 0.00000 -0.02290 -0.02283 2.69887 D20 -1.88608 -0.00792 0.00000 -0.02098 -0.02126 -1.90734 D21 -2.44112 -0.00223 0.00000 -0.08425 -0.08413 -2.52525 D22 1.75798 -0.00074 0.00000 -0.05192 -0.05186 1.70612 D23 -0.25842 -0.00204 0.00000 -0.07742 -0.07754 -0.33596 D24 1.29647 -0.00124 0.00000 -0.05922 -0.05912 1.23735 D25 -0.78762 0.00026 0.00000 -0.02689 -0.02685 -0.81446 D26 -2.80402 -0.00104 0.00000 -0.05239 -0.05253 -2.85655 D27 -0.40256 0.00151 0.00000 -0.02976 -0.02969 -0.43224 D28 -2.48664 0.00301 0.00000 0.00256 0.00259 -2.48406 D29 1.78014 0.00171 0.00000 -0.02294 -0.02309 1.75704 D30 -0.89905 -0.00231 0.00000 0.01935 0.01968 -0.87937 D31 1.05443 0.00002 0.00000 0.03102 0.03105 1.08548 D32 3.13436 -0.00055 0.00000 0.02247 0.02233 -3.12650 D33 -3.11443 -0.00195 0.00000 0.00611 0.00646 -3.10797 D34 -1.16095 0.00038 0.00000 0.01778 0.01783 -1.14312 D35 0.91898 -0.00020 0.00000 0.00923 0.00911 0.92809 D36 1.16561 -0.00242 0.00000 0.00444 0.00452 1.17013 D37 3.11909 -0.00008 0.00000 0.01610 0.01590 3.13498 D38 -1.08417 -0.00066 0.00000 0.00755 0.00717 -1.07700 D39 1.33444 0.00106 0.00000 0.04581 0.04562 1.38006 D40 -2.84964 0.00002 0.00000 0.02394 0.02420 -2.82544 D41 -0.82294 -0.00002 0.00000 0.02986 0.02979 -0.79315 D42 -0.07921 0.00032 0.00000 0.04347 0.04319 -0.03601 D43 3.06734 -0.00054 0.00000 0.01595 0.01589 3.08323 D44 -2.79019 0.00094 0.00000 -0.01766 -0.01801 -2.80820 D45 0.35636 0.00009 0.00000 -0.04517 -0.04532 0.31104 D46 1.87056 0.00371 0.00000 -0.02682 -0.02691 1.84364 D47 -0.01679 0.00038 0.00000 -0.04186 -0.04202 -0.05881 D48 -2.47594 -0.00141 0.00000 -0.05973 -0.06008 -2.53603 D49 -1.73575 0.00313 0.00000 0.03931 0.03935 -1.69640 D50 2.66009 -0.00019 0.00000 0.02428 0.02425 2.68434 D51 0.20094 -0.00198 0.00000 0.00641 0.00618 0.20712 D52 0.15104 -0.00079 0.00000 -0.02515 -0.02517 0.12587 D53 -2.99481 -0.00006 0.00000 -0.00150 -0.00175 -2.99656 D54 2.98417 0.00326 0.00000 0.02175 0.02187 3.00604 D55 -0.16293 0.00127 0.00000 0.00024 0.00024 -0.16269 D56 -1.96039 0.00872 0.00000 0.04969 0.04952 -1.91088 D57 0.11147 -0.00115 0.00000 0.02633 0.02641 0.13788 D58 2.61424 0.00183 0.00000 0.05333 0.05308 2.66732 D59 1.17512 0.00654 0.00000 0.02603 0.02600 1.20112 D60 -3.03621 -0.00333 0.00000 0.00266 0.00290 -3.03331 D61 -0.53343 -0.00035 0.00000 0.02966 0.02956 -0.50387 Item Value Threshold Converged? Maximum Force 0.012180 0.000450 NO RMS Force 0.003626 0.000300 NO Maximum Displacement 1.045529 0.001800 NO RMS Displacement 0.163182 0.001200 NO Predicted change in Energy=-7.362526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178853 0.025274 -0.075472 2 6 0 0.122225 0.046003 1.430093 3 6 0 1.266213 -0.044085 2.226721 4 6 0 1.236479 -0.172559 3.614341 5 6 0 0.055903 -0.255678 4.386792 6 6 0 0.179588 -0.400742 5.904218 7 8 0 -0.820496 -1.214445 6.480002 8 1 0 -0.534126 -2.132591 6.307616 9 1 0 0.060214 0.589973 6.359302 10 1 0 1.186049 -0.760738 6.160591 11 1 0 -0.789275 0.349576 4.060881 12 1 0 2.179737 -0.399921 4.109917 13 1 0 2.225993 -0.179465 1.728796 14 1 0 -0.782035 0.439496 1.885853 15 1 0 0.851640 0.809974 -0.448688 16 1 0 0.577790 -0.928482 -0.443942 17 1 0 -0.805855 0.184949 -0.519193 18 6 0 -1.091923 -1.903555 2.308915 19 6 0 -0.166589 -2.891076 1.764980 20 8 0 0.564541 -3.438926 2.858370 21 6 0 0.035120 -2.970824 4.034055 22 8 0 0.384477 -3.389634 5.114989 23 6 0 -0.949615 -1.896661 3.710259 24 1 0 -1.761472 -1.729497 4.407684 25 8 0 0.031444 -3.283794 0.643589 26 1 0 -1.951846 -1.576871 1.740710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506772 0.000000 3 C 2.547009 1.396940 0.000000 4 C 3.843492 2.461762 1.393872 0.000000 5 C 4.472790 2.972790 2.485062 1.413276 0.000000 6 C 5.994846 4.496739 3.851226 2.532316 1.529354 7 O 6.746098 5.289521 4.880010 3.678136 2.463501 8 H 6.775583 5.382127 4.925118 3.772333 2.749636 9 H 6.460594 4.959521 4.351401 3.082186 2.146146 10 H 6.365590 4.915299 3.999419 2.613787 2.163025 11 H 4.260500 2.800720 2.782830 2.139089 1.089438 12 H 4.658520 3.407882 2.123104 1.089506 2.146657 13 H 2.736437 2.136797 1.089695 2.129428 3.432207 14 H 2.222989 1.086389 2.131986 2.727028 2.727655 15 H 1.098948 2.155346 2.838856 4.197819 5.015046 16 H 1.097529 2.160825 2.896295 4.180305 4.905203 17 H 1.091803 2.163412 3.447603 4.624396 5.000546 18 C 3.319722 2.459118 3.004196 3.181500 2.889736 19 C 3.465789 2.970184 3.220479 3.574782 3.724073 20 O 4.555970 3.792143 3.523673 3.419377 3.567611 21 C 5.087777 3.986157 3.653471 3.074038 2.738041 22 O 6.216491 5.044882 4.506912 3.650674 3.234178 23 C 4.393066 3.181499 3.246971 2.785809 2.039997 24 H 5.190642 3.945473 4.094398 3.470037 2.339963 25 O 3.389500 3.422627 3.811389 4.467355 4.814733 26 H 3.225719 2.651787 3.597436 3.955756 3.574683 6 7 8 9 10 6 C 0.000000 7 O 1.412022 0.000000 8 H 1.916094 0.977096 0.000000 9 H 1.096754 2.011502 2.787161 0.000000 10 H 1.099221 2.081849 2.205130 1.769579 0.000000 11 H 2.213496 2.880847 3.357688 2.462146 3.089253 12 H 2.687027 3.909239 3.898343 3.245305 2.307134 13 H 4.655200 5.738138 5.691972 5.169547 4.589135 14 H 4.216393 4.882950 5.121433 4.554533 4.856675 15 H 6.502069 7.409525 7.498445 6.857368 6.801583 16 H 6.382492 7.069510 6.947645 6.989830 6.634604 17 H 6.524901 7.137734 7.214578 6.944625 7.034310 18 C 4.098950 4.236333 4.043909 4.893949 4.618506 19 C 4.843025 5.046793 4.620165 5.768616 5.068467 20 O 4.319251 4.470219 3.848490 5.361240 4.296931 21 C 3.181776 3.130432 2.489127 4.252843 3.275862 22 O 3.098117 2.836665 1.961211 4.182192 2.940560 23 C 2.885538 2.855445 2.640939 3.771012 3.443183 24 H 2.787995 2.333499 2.297521 3.536565 3.563573 25 O 6.000680 6.250738 5.807439 6.904801 6.175455 26 H 4.822975 4.885918 4.814082 5.484067 5.481588 11 12 13 14 15 11 H 0.000000 12 H 3.062545 0.000000 13 H 3.848421 2.391751 0.000000 14 H 2.176898 3.797785 3.075064 0.000000 15 H 4.820870 4.899854 2.758492 2.873366 0.000000 16 H 4.878086 4.856257 2.828143 3.024637 1.759899 17 H 4.583061 5.539358 3.791881 2.418596 1.772828 18 C 2.870118 4.025951 3.783860 2.401021 4.329556 19 C 4.020040 4.148472 3.616433 3.389114 4.431127 20 O 4.198999 3.662072 3.828896 4.219148 5.391865 21 C 3.421315 3.348832 4.231528 4.112517 5.920821 22 O 4.058389 3.629257 5.016240 5.142986 6.986376 23 C 2.279084 3.491819 4.118184 2.968866 5.278942 24 H 2.321203 4.170079 5.047664 3.467485 6.071377 25 O 5.054982 4.994729 3.953553 4.008474 4.315638 26 H 3.232021 4.905948 4.405363 2.335650 4.283693 16 17 18 19 20 16 H 0.000000 17 H 1.777600 0.000000 18 C 3.364065 3.527305 0.000000 19 C 3.047165 3.884332 1.458529 0.000000 20 O 4.148225 5.139882 2.324465 1.424848 0.000000 21 C 4.951576 5.603410 2.320645 2.279418 1.371729 22 O 6.082463 6.777797 3.501748 3.431442 2.264328 23 C 4.530753 4.716145 1.408568 2.320797 2.323137 24 H 5.445369 5.371445 2.209846 3.297999 3.276104 25 O 2.651172 3.753040 2.437278 1.204560 2.283313 26 H 3.404728 3.086173 1.081225 2.216950 3.323946 21 22 23 24 25 21 C 0.000000 22 O 1.210731 0.000000 23 C 1.492773 2.445820 0.000000 24 H 2.215453 2.803824 1.083262 0.000000 25 O 3.404883 4.486564 3.505864 4.449584 0.000000 26 H 3.339247 4.486677 2.232903 2.678112 2.837376 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.352722 -1.337392 -0.256940 2 6 0 -1.850155 -1.448577 -0.239830 3 6 0 -1.117828 -1.557272 0.944790 4 6 0 0.274269 -1.516557 1.002133 5 6 0 1.117874 -1.333802 -0.116920 6 6 0 2.631337 -1.304696 0.101041 7 8 0 3.310734 -0.409149 -0.753490 8 1 0 3.175408 0.474173 -0.358338 9 1 0 3.034443 -2.299542 -0.124029 10 1 0 2.848914 -1.093579 1.157628 11 1 0 0.807363 -1.803716 -1.049465 12 1 0 0.726244 -1.444191 1.990822 13 1 0 -1.662280 -1.513445 1.887703 14 1 0 -1.365924 -1.752200 -1.163720 15 1 0 -3.809440 -2.175622 0.287547 16 1 0 -3.687978 -0.420448 0.244446 17 1 0 -3.746674 -1.340849 -1.275186 18 6 0 -0.790426 0.578731 -1.142192 19 6 0 -1.329343 1.473296 -0.124043 20 8 0 -0.250619 1.851053 0.726750 21 6 0 0.924878 1.378922 0.200499 22 8 0 2.006010 1.678520 0.655764 23 6 0 0.597454 0.462616 -0.931557 24 1 0 1.330249 0.355476 -1.722120 25 8 0 -2.435743 1.909599 0.066960 26 1 0 -1.325407 0.402151 -2.065047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0499096 0.5982592 0.4458456 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.1769037354 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.05D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999424 -0.013809 0.001345 0.030973 Ang= -3.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.103300879 A.U. after 15 cycles NFock= 15 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 0.001568580 -0.002832902 0.002689690 2 6 0.000306391 0.000241317 0.005310437 3 6 -0.004291115 -0.001926193 -0.003204292 4 6 -0.001500958 0.000395222 0.002821945 5 6 0.003259968 0.001535312 -0.003077584 6 6 -0.001743348 0.002190758 -0.001178326 7 8 -0.000931784 -0.001157985 0.003740597 8 1 -0.000380850 -0.001254207 0.001237908 9 1 0.000838424 0.000940497 -0.000530623 10 1 0.000120591 -0.000458668 -0.000758951 11 1 0.000379434 0.000283525 0.000725422 12 1 -0.000375302 -0.000563817 0.000407951 13 1 -0.000360860 -0.000237036 -0.000178437 14 1 0.001746165 0.001861761 -0.001234973 15 1 -0.000758656 0.000796266 0.001129180 16 1 -0.001704834 -0.000821093 0.000649320 17 1 -0.000569283 -0.000569650 -0.000526182 18 6 0.002431311 0.000781224 -0.000016442 19 6 -0.000552254 -0.002200609 -0.005201948 20 8 0.001756955 -0.000217906 0.001360306 21 6 0.000290080 0.001456734 -0.004737560 22 8 -0.000483737 -0.000823480 0.000130400 23 6 0.000037931 0.000958903 -0.002289299 24 1 0.000493071 0.000810380 -0.000473165 25 8 0.000274043 0.001381719 0.002883553 26 1 0.000150037 -0.000570071 0.000321074 ------------------------------------------------------------------- Cartesian Forces: Max 0.005310437 RMS 0.001779579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019859331 RMS 0.004004868 Search for a saddle point. Step number 36 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05074 -0.00315 0.00230 0.01151 0.01364 Eigenvalues --- 0.01429 0.02016 0.02128 0.02226 0.02358 Eigenvalues --- 0.02581 0.03041 0.03582 0.04154 0.04712 Eigenvalues --- 0.05273 0.05781 0.05898 0.06379 0.06794 Eigenvalues --- 0.07129 0.07304 0.07513 0.08274 0.09095 Eigenvalues --- 0.10811 0.12381 0.13860 0.14151 0.15240 Eigenvalues --- 0.15589 0.15855 0.15990 0.16022 0.16077 Eigenvalues --- 0.16536 0.17438 0.18091 0.20265 0.22357 Eigenvalues --- 0.23633 0.24796 0.24916 0.25528 0.27232 Eigenvalues --- 0.32043 0.32349 0.32935 0.33411 0.33739 Eigenvalues --- 0.34341 0.34428 0.34439 0.34881 0.34934 Eigenvalues --- 0.34955 0.35071 0.35358 0.35624 0.35813 Eigenvalues --- 0.38738 0.41031 0.42236 0.44045 0.45691 Eigenvalues --- 0.46334 0.47885 0.51133 0.53627 0.57147 Eigenvalues --- 1.03195 1.03369 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D50 1 0.59686 -0.25890 0.21133 -0.18329 0.16769 D58 D61 D4 D2 D19 1 0.16699 0.16188 0.15904 0.15320 0.15207 RFO step: Lambda0=1.363154351D-03 Lambda=-5.99524825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11900878 RMS(Int)= 0.01489772 Iteration 2 RMS(Cart)= 0.01995236 RMS(Int)= 0.00073245 Iteration 3 RMS(Cart)= 0.00061862 RMS(Int)= 0.00042511 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00042511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84739 -0.00395 0.00000 -0.01651 -0.01651 2.83087 R2 2.07671 -0.00028 0.00000 0.00051 0.00051 2.07722 R3 2.07403 -0.00012 0.00000 -0.00154 -0.00154 2.07249 R4 2.06321 0.00064 0.00000 0.00100 0.00100 2.06421 R5 2.63983 -0.00514 0.00000 -0.02724 -0.02724 2.61260 R6 2.05298 -0.00130 0.00000 -0.00425 -0.00425 2.04873 R7 2.63404 -0.00502 0.00000 0.00779 0.00779 2.64183 R8 2.05922 -0.00021 0.00000 -0.00097 -0.00097 2.05826 R9 2.67071 -0.00948 0.00000 -0.02626 -0.02626 2.64445 R10 2.05887 -0.00002 0.00000 -0.00114 -0.00114 2.05773 R11 2.89006 0.00230 0.00000 -0.00482 -0.00482 2.88524 R12 2.05874 -0.00035 0.00000 -0.00293 -0.00293 2.05581 R13 3.85504 -0.00077 0.00000 0.18799 0.18799 4.04302 R14 2.66833 0.00435 0.00000 0.01314 0.01314 2.68148 R15 2.07256 0.00054 0.00000 0.00310 0.00310 2.07567 R16 2.07723 0.00008 0.00000 0.00166 0.00166 2.07889 R17 1.84644 0.00085 0.00000 0.00117 0.00117 1.84761 R18 2.75622 0.00118 0.00000 0.00865 0.00863 2.76485 R19 2.66181 0.00111 0.00000 -0.01796 -0.01772 2.64409 R20 2.04322 -0.00046 0.00000 -0.00291 -0.00291 2.04030 R21 2.69257 0.00064 0.00000 0.00386 0.00361 2.69618 R22 2.27629 -0.00309 0.00000 -0.00361 -0.00361 2.27268 R23 2.59219 0.00002 0.00000 0.00090 0.00077 2.59296 R24 2.28795 0.00026 0.00000 -0.00010 -0.00010 2.28785 R25 2.82093 -0.00029 0.00000 -0.01629 -0.01613 2.80481 R26 2.04707 -0.00055 0.00000 -0.00239 -0.00239 2.04468 A1 1.93106 -0.00120 0.00000 -0.00895 -0.00895 1.92211 A2 1.94021 -0.00080 0.00000 -0.00393 -0.00393 1.93628 A3 1.95000 0.00045 0.00000 0.00166 0.00164 1.95164 A4 1.85872 0.00195 0.00000 0.02667 0.02668 1.88540 A5 1.88568 0.00032 0.00000 -0.00276 -0.00277 1.88291 A6 1.89492 -0.00061 0.00000 -0.01162 -0.01165 1.88328 A7 2.13903 0.00156 0.00000 0.00459 0.00459 2.14362 A8 2.04367 -0.00041 0.00000 -0.00462 -0.00463 2.03904 A9 2.05528 -0.00087 0.00000 0.00171 0.00171 2.05699 A10 2.16058 -0.01266 0.00000 -0.02349 -0.02349 2.13709 A11 2.05864 0.00617 0.00000 0.01216 0.01216 2.07081 A12 2.05130 0.00596 0.00000 0.01151 0.01151 2.06282 A13 2.17409 -0.01986 0.00000 -0.02806 -0.02822 2.14587 A14 2.04158 0.00991 0.00000 0.01399 0.01382 2.05540 A15 2.05142 0.00896 0.00000 0.00878 0.00863 2.06004 A16 2.07182 0.00342 0.00000 0.00931 0.00895 2.08077 A17 2.03966 0.00072 0.00000 0.03441 0.03220 2.07186 A18 1.85229 -0.01750 0.00000 -0.05354 -0.05305 1.79925 A19 1.99573 -0.00273 0.00000 0.00174 0.00137 1.99710 A20 1.86775 0.01503 0.00000 0.02657 0.02652 1.89427 A21 1.53609 0.00002 0.00000 -0.04647 -0.04585 1.49024 A22 1.98447 0.00812 0.00000 0.03081 0.03086 2.01533 A23 1.89359 -0.00277 0.00000 -0.02053 -0.02068 1.87291 A24 1.91402 -0.00263 0.00000 -0.01314 -0.01326 1.90076 A25 1.84862 -0.00171 0.00000 0.00585 0.00601 1.85463 A26 1.94407 -0.00236 0.00000 -0.00506 -0.00499 1.93907 A27 1.87415 0.00103 0.00000 0.00067 0.00042 1.87456 A28 1.83587 0.00244 0.00000 0.02154 0.02154 1.85741 A29 1.88624 0.00140 0.00000 0.00372 0.00353 1.88977 A30 2.10966 -0.00071 0.00000 0.01282 0.01202 2.12168 A31 2.21642 -0.00065 0.00000 0.00639 0.00550 2.22192 A32 1.87517 -0.00099 0.00000 -0.00749 -0.00779 1.86738 A33 2.30801 0.00086 0.00000 0.00649 0.00626 2.31427 A34 2.09980 0.00014 0.00000 0.00179 0.00156 2.10136 A35 1.90546 -0.00040 0.00000 -0.00250 -0.00270 1.90276 A36 2.13624 -0.00115 0.00000 0.01213 0.01200 2.14824 A37 1.89046 0.00188 0.00000 0.00310 0.00333 1.89379 A38 2.25611 -0.00074 0.00000 -0.01518 -0.01529 2.24081 A39 1.96456 -0.00197 0.00000 -0.00503 -0.00525 1.95931 A40 1.75356 0.00117 0.00000 -0.05037 -0.05026 1.70330 A41 1.60257 0.00070 0.00000 -0.02820 -0.02734 1.57522 A42 1.85347 -0.00189 0.00000 0.00223 0.00137 1.85483 A43 2.17190 0.00086 0.00000 0.02110 0.01998 2.19188 A44 2.05532 0.00129 0.00000 0.03182 0.02996 2.08527 D1 -0.96157 -0.00078 0.00000 -0.27886 -0.27885 -1.24042 D2 1.85408 0.00005 0.00000 -0.27275 -0.27274 1.58134 D3 1.09994 0.00037 0.00000 -0.25385 -0.25386 0.84608 D4 -2.36760 0.00120 0.00000 -0.24774 -0.24775 -2.61535 D5 -3.06334 -0.00067 0.00000 -0.27037 -0.27036 2.94948 D6 -0.24769 0.00016 0.00000 -0.26425 -0.26425 -0.51195 D7 -3.01600 0.00530 0.00000 -0.01153 -0.01152 -3.02752 D8 -0.04920 0.00233 0.00000 -0.00894 -0.00893 -0.05813 D9 0.45358 0.00438 0.00000 -0.01658 -0.01659 0.43699 D10 -2.86281 0.00141 0.00000 -0.01399 -0.01399 -2.87680 D11 0.02393 0.00203 0.00000 0.04753 0.04755 0.07148 D12 2.96840 -0.00271 0.00000 0.01683 0.01681 2.98521 D13 -2.94355 0.00496 0.00000 0.04486 0.04488 -2.89866 D14 0.00092 0.00022 0.00000 0.01417 0.01415 0.01507 D15 3.13704 -0.00246 0.00000 -0.02178 -0.02221 3.11484 D16 -0.64086 -0.00120 0.00000 0.05178 0.05277 -0.58810 D17 1.03612 -0.01039 0.00000 -0.01978 -0.02026 1.01585 D18 0.19359 0.00224 0.00000 0.00857 0.00809 0.20168 D19 2.69887 0.00349 0.00000 0.08212 0.08306 2.78193 D20 -1.90734 -0.00570 0.00000 0.01057 0.01003 -1.89731 D21 -2.52525 0.00337 0.00000 -0.00405 -0.00434 -2.52959 D22 1.70612 0.00244 0.00000 -0.01630 -0.01641 1.68971 D23 -0.33596 0.00426 0.00000 0.00196 0.00161 -0.33436 D24 1.23735 0.00102 0.00000 -0.08719 -0.08693 1.15042 D25 -0.81446 0.00009 0.00000 -0.09943 -0.09900 -0.91346 D26 -2.85655 0.00190 0.00000 -0.08118 -0.08098 -2.93753 D27 -0.43224 -0.00533 0.00000 -0.04712 -0.04721 -0.47945 D28 -2.48406 -0.00626 0.00000 -0.05936 -0.05928 -2.54333 D29 1.75704 -0.00445 0.00000 -0.04111 -0.04126 1.71578 D30 -0.87937 0.00197 0.00000 0.02774 0.02676 -0.85262 D31 1.08548 -0.00031 0.00000 0.00188 0.00100 1.08648 D32 -3.12650 0.00133 0.00000 0.02119 0.02076 -3.10574 D33 -3.10797 -0.00052 0.00000 0.03318 0.03286 -3.07511 D34 -1.14312 -0.00281 0.00000 0.00732 0.00710 -1.13601 D35 0.92809 -0.00117 0.00000 0.02663 0.02686 0.95495 D36 1.17013 0.00078 0.00000 0.04352 0.04416 1.21429 D37 3.13498 -0.00150 0.00000 0.01766 0.01841 -3.12980 D38 -1.07700 0.00014 0.00000 0.03697 0.03817 -1.03883 D39 1.38006 0.00080 0.00000 -0.01076 -0.01083 1.36923 D40 -2.82544 0.00088 0.00000 -0.01462 -0.01449 -2.83993 D41 -0.79315 -0.00010 0.00000 -0.01303 -0.01309 -0.80624 D42 -0.03601 -0.00020 0.00000 0.04760 0.04757 0.01155 D43 3.08323 0.00043 0.00000 0.09037 0.09052 -3.10944 D44 -2.80820 -0.00019 0.00000 -0.01040 -0.01066 -2.81887 D45 0.31104 0.00045 0.00000 0.03237 0.03228 0.34333 D46 1.84364 -0.00025 0.00000 -0.10762 -0.10764 1.73600 D47 -0.05881 0.00029 0.00000 -0.04749 -0.04751 -0.10632 D48 -2.53603 -0.00040 0.00000 -0.13688 -0.13695 -2.67298 D49 -1.69640 -0.00024 0.00000 -0.04336 -0.04336 -1.73976 D50 2.68434 0.00030 0.00000 0.01678 0.01677 2.70110 D51 0.20712 -0.00039 0.00000 -0.07262 -0.07268 0.13445 D52 0.12587 0.00001 0.00000 -0.02852 -0.02848 0.09739 D53 -2.99656 -0.00055 0.00000 -0.06530 -0.06522 -3.06178 D54 3.00604 0.00011 0.00000 -0.00287 -0.00270 3.00334 D55 -0.16269 -0.00011 0.00000 -0.00161 -0.00138 -0.16407 D56 -1.91088 0.00221 0.00000 0.05750 0.05705 -1.85383 D57 0.13788 -0.00014 0.00000 0.03146 0.03137 0.16925 D58 2.66732 0.00041 0.00000 0.11001 0.11068 2.77800 D59 1.20112 0.00196 0.00000 0.05948 0.05904 1.26015 D60 -3.03331 -0.00039 0.00000 0.03344 0.03337 -2.99994 D61 -0.50387 0.00017 0.00000 0.11199 0.11267 -0.39120 Item Value Threshold Converged? Maximum Force 0.019859 0.000450 NO RMS Force 0.004005 0.000300 NO Maximum Displacement 0.529588 0.001800 NO RMS Displacement 0.125293 0.001200 NO Predicted change in Energy=-4.036975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077537 -0.006937 0.003768 2 6 0 0.111021 0.037151 1.500778 3 6 0 1.270954 -0.147254 2.230114 4 6 0 1.273388 -0.237503 3.625192 5 6 0 0.101671 -0.232694 4.390256 6 6 0 0.201635 -0.371109 5.907482 7 8 0 -0.847454 -1.100981 6.524081 8 1 0 -0.651423 -2.046997 6.373898 9 1 0 0.162326 0.641455 6.331326 10 1 0 1.183433 -0.796760 6.162659 11 1 0 -0.743935 0.359621 4.047314 12 1 0 2.201845 -0.530339 4.112964 13 1 0 2.190205 -0.387037 1.697384 14 1 0 -0.727813 0.513947 1.995129 15 1 0 0.571394 0.882729 -0.412018 16 1 0 0.601093 -0.893451 -0.374069 17 1 0 -0.945252 -0.032452 -0.378906 18 6 0 -1.048677 -1.905721 2.226749 19 6 0 -0.029927 -2.824190 1.717613 20 8 0 0.630231 -3.384714 2.851474 21 6 0 -0.004152 -2.962144 3.992415 22 8 0 0.257650 -3.393995 5.092735 23 6 0 -0.983915 -1.909708 3.624433 24 1 0 -1.805323 -1.689600 4.293435 25 8 0 0.309092 -3.127764 0.604385 26 1 0 -1.872572 -1.577851 1.610784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498033 0.000000 3 C 2.529931 1.382527 0.000000 4 C 3.820724 2.437143 1.397996 0.000000 5 C 4.392361 2.902066 2.457791 1.399381 0.000000 6 C 5.916237 4.426503 3.836220 2.524946 1.526802 7 O 6.675854 5.239045 4.882150 3.694201 2.491579 8 H 6.728431 5.354652 4.947272 3.812421 2.791716 9 H 6.361258 4.868471 4.321002 3.054536 2.129687 10 H 6.307041 4.855781 3.986781 2.599923 2.151694 11 H 4.142396 2.705509 2.760238 2.145771 1.087886 12 H 4.655334 3.393687 2.135050 1.088902 2.139209 13 H 2.734261 2.131103 1.089183 2.139943 3.411357 14 H 2.210301 1.084140 2.118366 2.688231 2.642376 15 H 1.099216 2.141432 2.920806 4.248149 4.952438 16 H 1.096713 2.149707 2.790572 4.108081 4.835785 17 H 1.092331 2.157259 3.425161 4.582270 4.886824 18 C 3.132952 2.376276 2.910826 3.182857 2.967000 19 C 3.299353 2.873005 3.020088 3.468203 3.725076 20 O 4.452447 3.715255 3.358237 3.304123 3.547176 21 C 4.964799 3.900935 3.557415 3.031605 2.760321 22 O 6.115734 4.969550 4.445527 3.626135 3.242165 23 C 4.225688 3.082054 3.183520 2.809214 2.139476 24 H 4.977727 3.801707 4.012431 3.468947 2.401786 25 O 3.186522 3.295367 3.528684 4.290542 4.770459 26 H 2.975432 2.560268 3.508836 3.968808 3.665044 6 7 8 9 10 6 C 0.000000 7 O 1.418976 0.000000 8 H 1.937486 0.977715 0.000000 9 H 1.098397 2.023090 2.809230 0.000000 10 H 1.100101 2.085108 2.230338 1.771884 0.000000 11 H 2.210949 2.877230 3.348636 2.473349 3.086527 12 H 2.691931 3.929038 3.943756 3.233245 2.304212 13 H 4.656134 5.747528 5.718400 5.161735 4.595665 14 H 4.117487 4.809752 5.073252 4.428455 4.768555 15 H 6.453286 7.352394 7.491810 6.760047 6.813343 16 H 6.315876 7.051654 6.959492 6.892806 6.563328 17 H 6.399117 6.985882 7.053020 6.834332 6.921527 18 C 4.179247 4.376661 4.168527 4.980180 4.658701 19 C 4.860682 5.171066 4.761436 5.773561 5.033998 20 O 4.313316 4.570232 3.979899 5.342129 4.238806 21 C 3.228512 3.253370 2.632093 4.299319 3.287735 22 O 3.131261 2.920260 2.069347 4.222328 2.957607 23 C 2.997520 3.013406 2.772896 3.892245 3.518328 24 H 2.893345 2.497953 2.405732 3.668578 3.636458 25 O 5.977753 6.363037 5.947935 6.857581 6.090358 26 H 4.921399 5.041702 4.939490 5.599076 5.537945 11 12 13 14 15 11 H 0.000000 12 H 3.077980 0.000000 13 H 3.832603 2.419855 0.000000 14 H 2.058042 3.762799 3.068429 0.000000 15 H 4.678607 5.013042 2.946597 2.760126 0.000000 16 H 4.788310 4.777837 2.659446 3.059389 1.776833 17 H 4.448108 5.507178 3.777274 2.445787 1.771685 18 C 2.922174 4.001922 3.616212 2.451815 4.166914 19 C 4.009235 3.997532 3.296833 3.421581 4.317194 20 O 4.163941 3.494107 3.570926 4.216298 5.372607 21 C 3.403588 3.285518 4.088220 4.073824 5.874804 22 O 4.023147 3.597273 4.930008 5.083140 6.977902 23 C 2.320834 3.505765 4.013363 2.931608 5.148750 24 H 2.320868 4.175387 4.939675 3.361378 5.865743 25 O 5.012433 4.758073 3.499260 4.033783 4.145592 26 H 3.311238 4.894799 4.234583 2.415329 4.014866 16 17 18 19 20 16 H 0.000000 17 H 1.769894 0.000000 18 C 3.242019 3.210805 0.000000 19 C 2.915660 3.609295 1.463098 0.000000 20 O 4.075705 4.914790 2.323022 1.426757 0.000000 21 C 4.869496 5.345766 2.307518 2.279127 1.372134 22 O 6.021347 6.533437 3.483580 3.434942 2.272038 23 C 4.419621 4.421799 1.399190 2.319986 2.319175 24 H 5.311335 5.031563 2.211427 3.327789 3.299179 25 O 2.456581 3.481551 2.443152 1.202651 2.284417 26 H 3.244543 2.684594 1.079682 2.227131 3.326873 21 22 23 24 25 21 C 0.000000 22 O 1.210678 0.000000 23 C 1.484240 2.429095 0.000000 24 H 2.225803 2.792794 1.081999 0.000000 25 O 3.406509 4.496534 3.503744 4.488670 0.000000 26 H 3.328577 4.467685 2.225899 2.685819 2.859148 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.214277 -1.385395 -0.365721 2 6 0 -1.725232 -1.483692 -0.234619 3 6 0 -1.075322 -1.432341 0.984545 4 6 0 0.318023 -1.390591 1.090563 5 6 0 1.163982 -1.313372 -0.021488 6 6 0 2.673525 -1.236889 0.194272 7 8 0 3.383132 -0.434801 -0.736645 8 1 0 3.245720 0.493652 -0.462746 9 1 0 3.070819 -2.255427 0.088384 10 1 0 2.870012 -0.912752 1.227011 11 1 0 0.865680 -1.812933 -0.940701 12 1 0 0.746531 -1.201672 2.073618 13 1 0 -1.665161 -1.260374 1.883899 14 1 0 -1.185954 -1.897631 -1.079126 15 1 0 -3.688639 -2.302094 0.012326 16 1 0 -3.603604 -0.538602 0.212333 17 1 0 -3.522452 -1.252402 -1.405205 18 6 0 -0.865039 0.531961 -1.153259 19 6 0 -1.419582 1.369310 -0.089312 20 8 0 -0.320373 1.827246 0.696608 21 6 0 0.850589 1.426212 0.104348 22 8 0 1.941088 1.794050 0.480175 23 6 0 0.524081 0.482021 -0.993315 24 1 0 1.243388 0.315923 -1.784346 25 8 0 -2.545229 1.678262 0.200236 26 1 0 -1.429769 0.302915 -2.044512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0902242 0.5972710 0.4541945 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 937.9939226663 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.00D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999746 0.014631 0.000705 -0.017112 Ang= 2.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.104812633 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002353177 -0.000737693 -0.001921990 2 6 -0.003145472 -0.001906671 -0.002808574 3 6 0.004007033 0.002385835 0.001568477 4 6 -0.001807531 -0.000316900 0.000991277 5 6 0.002816558 0.001993274 0.004394776 6 6 0.000388806 -0.001122147 -0.000494413 7 8 -0.000324074 0.000348877 -0.002341985 8 1 0.001285523 0.001507443 -0.001121120 9 1 -0.000232841 -0.000752200 0.001008666 10 1 -0.000565434 0.000119261 0.000154781 11 1 0.000601550 -0.000138546 0.000071741 12 1 -0.000208475 -0.000432817 0.000297195 13 1 -0.000266660 -0.000081067 -0.000043538 14 1 -0.000872881 0.001143117 -0.000345373 15 1 -0.000683985 0.000017502 -0.000572985 16 1 -0.000359593 0.001264100 0.000173927 17 1 -0.000971166 0.000648646 -0.000389798 18 6 0.001369593 0.005746732 0.002715170 19 6 0.003115763 -0.003238778 -0.000112282 20 8 0.001135658 -0.000445500 -0.002244076 21 6 -0.003615038 0.004575843 0.003305702 22 8 0.002039659 -0.002504711 -0.000387603 23 6 -0.003545741 -0.005561164 -0.003813025 24 1 0.000472958 -0.000432450 0.000244485 25 8 -0.002234194 -0.001531599 0.002255435 26 1 -0.000753196 -0.000548386 -0.000584868 ------------------------------------------------------------------- Cartesian Forces: Max 0.005746732 RMS 0.001991093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007565554 RMS 0.002007756 Search for a saddle point. Step number 37 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05299 -0.00105 0.00228 0.01142 0.01359 Eigenvalues --- 0.01432 0.02013 0.02129 0.02221 0.02350 Eigenvalues --- 0.02592 0.03088 0.03589 0.04193 0.04712 Eigenvalues --- 0.05301 0.05780 0.05954 0.06381 0.06833 Eigenvalues --- 0.07127 0.07306 0.07540 0.08354 0.09110 Eigenvalues --- 0.10816 0.12398 0.13776 0.14143 0.15237 Eigenvalues --- 0.15601 0.15857 0.15993 0.16027 0.16076 Eigenvalues --- 0.16541 0.17504 0.18107 0.20265 0.22358 Eigenvalues --- 0.23630 0.24774 0.24938 0.25595 0.27233 Eigenvalues --- 0.32044 0.32357 0.32941 0.33411 0.33741 Eigenvalues --- 0.34342 0.34429 0.34439 0.34886 0.34933 Eigenvalues --- 0.34954 0.35077 0.35360 0.35625 0.35815 Eigenvalues --- 0.38776 0.41028 0.42246 0.44149 0.46112 Eigenvalues --- 0.46358 0.47927 0.51220 0.53635 0.57545 Eigenvalues --- 1.03196 1.03377 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 -0.61263 0.26391 -0.21486 0.18144 -0.17666 D61 D50 D19 D46 D10 1 -0.17450 -0.16392 -0.15821 0.14579 0.13172 RFO step: Lambda0=2.238464782D-04 Lambda=-2.81806889D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08852128 RMS(Int)= 0.02858525 Iteration 2 RMS(Cart)= 0.03702054 RMS(Int)= 0.00208267 Iteration 3 RMS(Cart)= 0.00216559 RMS(Int)= 0.00026401 Iteration 4 RMS(Cart)= 0.00000589 RMS(Int)= 0.00026398 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83087 0.00267 0.00000 0.00800 0.00800 2.83887 R2 2.07722 -0.00008 0.00000 0.00244 0.00244 2.07966 R3 2.07249 -0.00125 0.00000 -0.00762 -0.00762 2.06486 R4 2.06421 0.00103 0.00000 0.00406 0.00406 2.06827 R5 2.61260 0.00624 0.00000 0.01874 0.01874 2.63133 R6 2.04873 0.00102 0.00000 0.00461 0.00461 2.05334 R7 2.64183 0.00451 0.00000 0.01165 0.01165 2.65348 R8 2.05826 -0.00019 0.00000 -0.00065 -0.00065 2.05760 R9 2.64445 0.00002 0.00000 -0.00776 -0.00776 2.63669 R10 2.05773 0.00007 0.00000 0.00078 0.00078 2.05851 R11 2.88524 -0.00275 0.00000 -0.01252 -0.01252 2.87271 R12 2.05581 -0.00057 0.00000 -0.00253 -0.00253 2.05327 R13 4.04302 0.00361 0.00000 0.11853 0.11853 4.16156 R14 2.68148 -0.00317 0.00000 -0.01282 -0.01282 2.66865 R15 2.07567 -0.00030 0.00000 0.00019 0.00019 2.07586 R16 2.07889 -0.00052 0.00000 -0.00285 -0.00285 2.07604 R17 1.84761 -0.00103 0.00000 -0.00250 -0.00250 1.84511 R18 2.76485 0.00300 0.00000 0.01526 0.01532 2.78018 R19 2.64409 -0.00194 0.00000 -0.00544 -0.00511 2.63898 R20 2.04030 0.00074 0.00000 0.00304 0.00304 2.04334 R21 2.69618 -0.00234 0.00000 -0.00738 -0.00766 2.68852 R22 2.27268 -0.00233 0.00000 -0.00456 -0.00456 2.26813 R23 2.59296 0.00086 0.00000 0.00337 0.00313 2.59609 R24 2.28785 0.00098 0.00000 0.00219 0.00219 2.29004 R25 2.80481 0.00013 0.00000 -0.00143 -0.00130 2.80351 R26 2.04468 -0.00030 0.00000 -0.00197 -0.00197 2.04271 A1 1.92211 0.00075 0.00000 0.00040 0.00036 1.92248 A2 1.93628 0.00046 0.00000 0.00340 0.00337 1.93965 A3 1.95164 -0.00029 0.00000 -0.00036 -0.00038 1.95126 A4 1.88540 -0.00037 0.00000 0.01274 0.01271 1.89811 A5 1.88291 -0.00079 0.00000 -0.01875 -0.01879 1.86412 A6 1.88328 0.00019 0.00000 0.00251 0.00250 1.88578 A7 2.14362 -0.00010 0.00000 -0.00238 -0.00284 2.14077 A8 2.03904 -0.00098 0.00000 -0.01377 -0.01420 2.02484 A9 2.05699 0.00086 0.00000 0.00048 -0.00007 2.05693 A10 2.13709 0.00595 0.00000 0.01769 0.01752 2.15461 A11 2.07081 -0.00312 0.00000 -0.01200 -0.01217 2.05863 A12 2.06282 -0.00271 0.00000 -0.01098 -0.01116 2.05166 A13 2.14587 0.00620 0.00000 0.00965 0.00959 2.15546 A14 2.05540 -0.00237 0.00000 -0.00212 -0.00218 2.05322 A15 2.06004 -0.00347 0.00000 -0.01147 -0.01152 2.04853 A16 2.08077 0.00100 0.00000 0.02525 0.02498 2.10575 A17 2.07186 -0.00135 0.00000 -0.00028 -0.00064 2.07122 A18 1.79925 0.00574 0.00000 -0.01003 -0.00980 1.78944 A19 1.99710 0.00048 0.00000 -0.00212 -0.00261 1.99450 A20 1.89427 -0.00757 0.00000 -0.01868 -0.01854 1.87574 A21 1.49024 0.00122 0.00000 -0.01761 -0.01772 1.47252 A22 2.01533 -0.00584 0.00000 -0.03257 -0.03253 1.98280 A23 1.87291 0.00279 0.00000 0.01955 0.01948 1.89239 A24 1.90076 0.00153 0.00000 0.01267 0.01248 1.91324 A25 1.85463 0.00107 0.00000 0.00215 0.00233 1.85696 A26 1.93907 0.00156 0.00000 0.00008 0.00008 1.93915 A27 1.87456 -0.00081 0.00000 0.00054 0.00031 1.87487 A28 1.85741 -0.00370 0.00000 -0.03944 -0.03944 1.81797 A29 1.88977 -0.00101 0.00000 -0.00680 -0.00751 1.88226 A30 2.12168 -0.00001 0.00000 -0.01147 -0.01297 2.10871 A31 2.22192 0.00036 0.00000 -0.00901 -0.01064 2.21127 A32 1.86738 0.00094 0.00000 0.00474 0.00459 1.87196 A33 2.31427 -0.00018 0.00000 0.00161 0.00156 2.31583 A34 2.10136 -0.00075 0.00000 -0.00593 -0.00598 2.09538 A35 1.90276 -0.00082 0.00000 -0.00673 -0.00718 1.89558 A36 2.14824 -0.00372 0.00000 -0.02812 -0.02824 2.12000 A37 1.89379 0.00046 0.00000 0.00254 0.00250 1.89629 A38 2.24081 0.00329 0.00000 0.02621 0.02608 2.26690 A39 1.95931 0.00135 0.00000 -0.02020 -0.02016 1.93916 A40 1.70330 -0.00034 0.00000 -0.01936 -0.01946 1.68384 A41 1.57522 -0.00122 0.00000 -0.00122 -0.00103 1.57419 A42 1.85483 0.00054 0.00000 0.00424 0.00406 1.85890 A43 2.19188 0.00046 0.00000 0.01298 0.01264 2.20452 A44 2.08527 -0.00094 0.00000 0.00530 0.00490 2.09018 D1 -1.24042 -0.00009 0.00000 -0.31074 -0.31086 -1.55127 D2 1.58134 -0.00076 0.00000 -0.36667 -0.36656 1.21478 D3 0.84608 0.00022 0.00000 -0.29243 -0.29254 0.55354 D4 -2.61535 -0.00044 0.00000 -0.34836 -0.34824 -2.96359 D5 2.94948 0.00059 0.00000 -0.28714 -0.28727 2.66221 D6 -0.51195 -0.00008 0.00000 -0.34307 -0.34297 -0.85492 D7 -3.02752 -0.00123 0.00000 -0.02233 -0.02243 -3.04996 D8 -0.05813 -0.00069 0.00000 -0.05977 -0.05985 -0.11798 D9 0.43699 -0.00025 0.00000 0.03659 0.03667 0.47366 D10 -2.87680 0.00030 0.00000 -0.00085 -0.00075 -2.87755 D11 0.07148 -0.00042 0.00000 -0.02158 -0.02156 0.04993 D12 2.98521 0.00086 0.00000 -0.04336 -0.04338 2.94183 D13 -2.89866 -0.00091 0.00000 0.01581 0.01583 -2.88283 D14 0.01507 0.00036 0.00000 -0.00597 -0.00600 0.00907 D15 3.11484 0.00020 0.00000 -0.04344 -0.04348 3.07136 D16 -0.58810 0.00060 0.00000 -0.00029 -0.00024 -0.58834 D17 1.01585 0.00487 0.00000 -0.02649 -0.02644 0.98941 D18 0.20168 -0.00122 0.00000 -0.02277 -0.02285 0.17883 D19 2.78193 -0.00082 0.00000 0.02039 0.02039 2.80232 D20 -1.89731 0.00346 0.00000 -0.00582 -0.00581 -1.90311 D21 -2.52959 -0.00031 0.00000 -0.06037 -0.06032 -2.58991 D22 1.68971 -0.00008 0.00000 -0.05707 -0.05686 1.63286 D23 -0.33436 -0.00140 0.00000 -0.07463 -0.07462 -0.40898 D24 1.15042 -0.00011 0.00000 -0.10184 -0.10190 1.04852 D25 -0.91346 0.00012 0.00000 -0.09855 -0.09843 -1.01189 D26 -2.93753 -0.00120 0.00000 -0.11610 -0.11620 -3.05373 D27 -0.47945 0.00189 0.00000 -0.07183 -0.07194 -0.55140 D28 -2.54333 0.00212 0.00000 -0.06853 -0.06848 -2.61181 D29 1.71578 0.00080 0.00000 -0.08608 -0.08624 1.62954 D30 -0.85262 0.00106 0.00000 0.08359 0.08341 -0.76920 D31 1.08648 0.00190 0.00000 0.07278 0.07304 1.15952 D32 -3.10574 0.00073 0.00000 0.07638 0.07638 -3.02936 D33 -3.07511 0.00058 0.00000 0.06983 0.06964 -3.00548 D34 -1.13601 0.00142 0.00000 0.05902 0.05926 -1.07675 D35 0.95495 0.00025 0.00000 0.06262 0.06260 1.01755 D36 1.21429 0.00014 0.00000 0.07908 0.07883 1.29312 D37 -3.12980 0.00098 0.00000 0.06827 0.06846 -3.06133 D38 -1.03883 -0.00019 0.00000 0.07186 0.07180 -0.96703 D39 1.36923 -0.00087 0.00000 0.03310 0.03313 1.40236 D40 -2.83993 -0.00009 0.00000 0.03981 0.03987 -2.80006 D41 -0.80624 0.00038 0.00000 0.04173 0.04163 -0.76461 D42 0.01155 -0.00160 0.00000 -0.05163 -0.05175 -0.04020 D43 -3.10944 -0.00246 0.00000 -0.07653 -0.07647 3.09728 D44 -2.81887 0.00035 0.00000 0.03221 0.03184 -2.78703 D45 0.34333 -0.00051 0.00000 0.00731 0.00711 0.35044 D46 1.73600 0.00195 0.00000 0.00503 0.00492 1.74093 D47 -0.10632 0.00152 0.00000 0.03373 0.03358 -0.07274 D48 -2.67298 0.00173 0.00000 -0.00594 -0.00619 -2.67917 D49 -1.73976 -0.00025 0.00000 -0.08554 -0.08545 -1.82521 D50 2.70110 -0.00069 0.00000 -0.05684 -0.05680 2.64430 D51 0.13445 -0.00047 0.00000 -0.09651 -0.09657 0.03787 D52 0.09739 0.00096 0.00000 0.04921 0.04930 0.14670 D53 -3.06178 0.00170 0.00000 0.07055 0.07038 -2.99140 D54 3.00334 -0.00118 0.00000 -0.05359 -0.05300 2.95034 D55 -0.16407 -0.00004 0.00000 -0.02899 -0.02910 -0.19317 D56 -1.85383 -0.00231 0.00000 0.02537 0.02526 -1.82857 D57 0.16925 -0.00083 0.00000 -0.00279 -0.00280 0.16646 D58 2.77800 -0.00052 0.00000 0.03702 0.03692 2.81492 D59 1.26015 -0.00123 0.00000 0.05058 0.05073 1.31088 D60 -2.99994 0.00025 0.00000 0.02243 0.02267 -2.97728 D61 -0.39120 0.00056 0.00000 0.06224 0.06238 -0.32881 Item Value Threshold Converged? Maximum Force 0.007566 0.000450 NO RMS Force 0.002008 0.000300 NO Maximum Displacement 0.638625 0.001800 NO RMS Displacement 0.115283 0.001200 NO Predicted change in Energy=-2.415628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064069 0.018609 -0.017460 2 6 0 0.091038 0.039437 1.484420 3 6 0 1.263160 -0.127778 2.217264 4 6 0 1.293895 -0.217674 3.618209 5 6 0 0.149179 -0.206517 4.415887 6 6 0 0.251079 -0.398846 5.920400 7 8 0 -0.869025 -1.047862 6.484693 8 1 0 -0.713336 -1.994453 6.302860 9 1 0 0.307169 0.590757 6.393930 10 1 0 1.180600 -0.932259 6.161993 11 1 0 -0.701675 0.389998 4.098401 12 1 0 2.225718 -0.536257 4.083851 13 1 0 2.170594 -0.390204 1.675727 14 1 0 -0.744068 0.537672 1.969205 15 1 0 0.233448 1.031227 -0.413740 16 1 0 0.832822 -0.647770 -0.416090 17 1 0 -0.905277 -0.313654 -0.401986 18 6 0 -1.003085 -1.891240 2.213925 19 6 0 0.002128 -2.867238 1.765122 20 8 0 0.619311 -3.403190 2.929563 21 6 0 -0.069562 -2.962142 4.033296 22 8 0 0.131854 -3.429464 5.133108 23 6 0 -1.010824 -1.896263 3.610381 24 1 0 -1.843825 -1.632583 4.246817 25 8 0 0.342106 -3.243498 0.677271 26 1 0 -1.814462 -1.593107 1.564334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502266 0.000000 3 C 2.540323 1.392441 0.000000 4 C 3.845307 2.462930 1.404162 0.000000 5 C 4.439876 2.942342 2.465988 1.395274 0.000000 6 C 5.955453 4.460451 3.848506 2.533846 1.520175 7 O 6.654774 5.206407 4.858366 3.685671 2.454498 8 H 6.678565 5.291607 4.907455 3.793848 2.738854 9 H 6.441457 4.945094 4.344508 3.054802 2.138518 10 H 6.351097 4.900105 4.026772 2.644675 2.153930 11 H 4.202929 2.753940 2.768997 2.140596 1.086545 12 H 4.669192 3.412525 2.139513 1.089317 2.128612 13 H 2.733397 2.132075 1.088837 2.138131 3.410035 14 H 2.206661 1.086581 2.129160 2.728196 2.708868 15 H 1.100510 2.146378 3.053814 4.352116 4.986423 16 H 1.092679 2.152774 2.718481 4.083275 4.900008 17 H 1.094482 2.162370 3.405458 4.583398 4.933078 18 C 3.124968 2.335979 2.871529 3.170008 3.002439 19 C 3.392572 2.921551 3.049472 3.481779 3.758673 20 O 4.549939 3.770834 3.413244 3.328184 3.556530 21 C 5.031039 3.941070 3.620461 3.092478 2.790644 22 O 6.198561 5.034666 4.547871 3.736423 3.301832 23 C 4.240679 3.079082 3.199894 2.851220 2.202201 24 H 4.954851 3.764330 4.004607 3.498914 2.456484 25 O 3.346834 3.390013 3.595502 4.325578 4.820553 26 H 2.937444 2.510481 3.470629 3.971410 3.729595 6 7 8 9 10 6 C 0.000000 7 O 1.412190 0.000000 8 H 1.903243 0.976390 0.000000 9 H 1.098495 2.019095 2.780834 0.000000 10 H 1.098593 2.078091 2.176027 1.770948 0.000000 11 H 2.202202 2.791028 3.247366 2.515456 3.090264 12 H 2.700184 3.950091 3.960856 3.207407 2.359611 13 H 4.658526 5.726950 5.683400 5.166825 4.626067 14 H 4.180828 4.787397 5.019281 4.548198 4.841954 15 H 6.493593 7.288789 7.427238 6.822303 6.927672 16 H 6.368005 7.118790 7.024846 6.941659 6.593410 17 H 6.427828 6.925801 6.914976 6.962216 6.915155 18 C 4.187853 4.355309 4.100487 5.034830 4.612522 19 C 4.839552 5.132581 4.675972 5.785900 4.946252 20 O 4.255206 4.516820 3.890967 5.296309 4.107206 21 C 3.199134 3.211379 2.549861 4.282244 3.196041 22 O 3.133478 2.915573 2.035171 4.216940 2.897326 23 C 3.028340 3.000260 2.710644 3.958601 3.498909 24 H 2.951543 2.510024 2.374083 3.765648 3.647670 25 O 5.965796 6.325647 5.858441 6.883525 6.010580 26 H 4.966692 5.039948 4.881311 5.709253 5.526806 11 12 13 14 15 11 H 0.000000 12 H 3.070471 0.000000 13 H 3.837708 2.413179 0.000000 14 H 2.134733 3.800616 3.072839 0.000000 15 H 4.652424 5.162796 3.184159 2.622511 0.000000 16 H 4.879783 4.711906 2.496331 3.095398 1.782774 17 H 4.559613 5.474981 3.712645 2.524538 1.762254 18 C 2.974247 3.969605 3.551761 2.454912 4.120007 19 C 4.068061 3.969172 3.293316 3.491686 4.472022 20 O 4.183236 3.483135 3.613401 4.279192 5.566922 21 C 3.411840 3.340028 4.146239 4.118753 5.984558 22 O 4.043968 3.722345 5.034585 5.149339 7.118680 23 C 2.358119 3.542456 4.016531 2.947653 5.129518 24 H 2.327524 4.217780 4.926415 3.332715 5.756018 25 O 5.098618 4.741512 3.532926 4.140787 4.413092 26 H 3.404776 4.877289 4.164139 2.418653 3.872188 16 17 18 19 20 16 H 0.000000 17 H 1.769978 0.000000 18 C 3.440023 3.056360 0.000000 19 C 3.220835 3.469947 1.471207 0.000000 20 O 4.339507 4.792580 2.330300 1.422702 0.000000 21 C 5.095846 5.233032 2.308333 2.271290 1.373789 22 O 6.246822 6.435929 3.489390 3.417054 2.256971 23 C 4.601112 4.314496 1.396486 2.318156 2.322000 24 H 5.465986 4.922582 2.215038 3.330274 3.307151 25 O 2.859028 3.362253 2.449377 1.200240 2.274898 26 H 3.438583 2.515955 1.081289 2.227942 3.326184 21 22 23 24 25 21 C 0.000000 22 O 1.211836 0.000000 23 C 1.483553 2.444405 0.000000 24 H 2.227403 2.813823 1.080957 0.000000 25 O 3.392865 4.464670 3.499800 4.484975 0.000000 26 H 3.318841 4.460550 2.219019 2.682934 2.856826 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.261059 -1.379199 -0.395610 2 6 0 -1.767242 -1.469771 -0.264793 3 6 0 -1.118301 -1.450214 0.967029 4 6 0 0.278812 -1.426543 1.105542 5 6 0 1.158843 -1.362126 0.024716 6 6 0 2.657689 -1.248160 0.251437 7 8 0 3.328114 -0.519301 -0.755328 8 1 0 3.170842 0.414872 -0.518844 9 1 0 3.088190 -2.258735 0.241440 10 1 0 2.848993 -0.818941 1.244452 11 1 0 0.883661 -1.858331 -0.901911 12 1 0 0.685137 -1.221175 2.095157 13 1 0 -1.715912 -1.253217 1.855635 14 1 0 -1.240450 -1.905710 -1.109248 15 1 0 -3.706653 -2.384721 -0.356947 16 1 0 -3.690721 -0.773492 0.405924 17 1 0 -3.559296 -0.937443 -1.351537 18 6 0 -0.885977 0.523473 -1.105713 19 6 0 -1.371681 1.416294 -0.042034 20 8 0 -0.237322 1.837068 0.706472 21 6 0 0.897465 1.416068 0.056616 22 8 0 1.995923 1.811897 0.381048 23 6 0 0.506350 0.466697 -1.014203 24 1 0 1.192915 0.256973 -1.822356 25 8 0 -2.466997 1.806066 0.256190 26 1 0 -1.483842 0.334971 -1.986741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0591836 0.6003304 0.4501350 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 934.9886543817 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.001225 -0.002293 0.009653 Ang= 1.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.105822704 A.U. after 14 cycles NFock= 14 Conv=0.73D-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 0.000119409 0.000287479 0.000704479 2 6 0.004007736 -0.000342234 0.002314988 3 6 -0.001947810 0.001203421 0.000043031 4 6 -0.002713811 -0.002167832 -0.000223497 5 6 0.004894810 0.005657847 0.001094729 6 6 0.001200285 0.002914282 -0.001405693 7 8 -0.000717052 -0.003179423 0.000060584 8 1 -0.002446189 -0.002159889 0.001925066 9 1 0.000344620 0.000277174 -0.000434566 10 1 0.000933409 0.000310257 -0.000153324 11 1 -0.000965499 -0.000641736 -0.000464580 12 1 0.000485492 0.000131363 -0.000771516 13 1 0.000190261 0.000677876 -0.000271087 14 1 -0.000546817 -0.000376408 -0.000057348 15 1 0.000490136 -0.000826757 0.000337757 16 1 0.000268225 0.000011380 -0.001004845 17 1 -0.000281068 -0.000257666 0.000124791 18 6 -0.001314117 0.002414795 0.001935845 19 6 0.003981470 -0.004176855 0.000856413 20 8 -0.002027904 0.001870213 -0.004365589 21 6 -0.001060969 0.000507566 0.002311215 22 8 -0.000804589 0.003010912 0.001490529 23 6 -0.000405474 -0.006712012 -0.003401661 24 1 0.000253790 0.000381778 0.000073349 25 8 -0.001971206 0.001777598 -0.000802157 26 1 0.000032861 -0.000593127 0.000083086 ------------------------------------------------------------------- Cartesian Forces: Max 0.006712012 RMS 0.001949173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006419130 RMS 0.001522255 Search for a saddle point. Step number 38 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05257 0.00007 0.00258 0.01142 0.01374 Eigenvalues --- 0.01452 0.02012 0.02129 0.02229 0.02348 Eigenvalues --- 0.02587 0.03083 0.03589 0.04186 0.04714 Eigenvalues --- 0.05305 0.05783 0.05953 0.06386 0.06826 Eigenvalues --- 0.07128 0.07306 0.07545 0.08346 0.09115 Eigenvalues --- 0.10822 0.12423 0.13877 0.14154 0.15264 Eigenvalues --- 0.15607 0.15859 0.15995 0.16030 0.16084 Eigenvalues --- 0.16579 0.17568 0.18131 0.20273 0.22360 Eigenvalues --- 0.23637 0.24817 0.25014 0.25639 0.27256 Eigenvalues --- 0.32044 0.32384 0.32947 0.33411 0.33741 Eigenvalues --- 0.34343 0.34429 0.34441 0.34893 0.34936 Eigenvalues --- 0.34955 0.35086 0.35361 0.35625 0.35815 Eigenvalues --- 0.38813 0.41049 0.42295 0.44174 0.46119 Eigenvalues --- 0.46363 0.47987 0.51219 0.53639 0.57544 Eigenvalues --- 1.03196 1.03377 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D58 D61 1 0.62270 -0.26708 0.21561 0.18187 0.18127 D9 D19 D50 D46 D10 1 -0.17919 0.16127 0.15968 -0.14713 -0.13246 RFO step: Lambda0=3.549316455D-04 Lambda=-1.59703981D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05978741 RMS(Int)= 0.00321537 Iteration 2 RMS(Cart)= 0.00338375 RMS(Int)= 0.00010939 Iteration 3 RMS(Cart)= 0.00001402 RMS(Int)= 0.00010887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83887 -0.00016 0.00000 0.00081 0.00081 2.83968 R2 2.07966 -0.00081 0.00000 -0.00185 -0.00185 2.07781 R3 2.06486 0.00055 0.00000 0.00013 0.00013 2.06499 R4 2.06827 0.00028 0.00000 0.00104 0.00104 2.06931 R5 2.63133 -0.00487 0.00000 -0.00407 -0.00407 2.62726 R6 2.05334 0.00022 0.00000 0.00092 0.00092 2.05426 R7 2.65348 -0.00222 0.00000 -0.00797 -0.00797 2.64551 R8 2.05760 0.00013 0.00000 0.00030 0.00030 2.05791 R9 2.63669 -0.00061 0.00000 -0.00111 -0.00111 2.63558 R10 2.05851 0.00005 0.00000 0.00056 0.00056 2.05908 R11 2.87271 0.00018 0.00000 0.00092 0.00092 2.87363 R12 2.05327 0.00054 0.00000 0.00203 0.00203 2.05531 R13 4.16156 0.00358 0.00000 0.00278 0.00278 4.16434 R14 2.66865 0.00576 0.00000 0.01560 0.01560 2.68425 R15 2.07586 0.00008 0.00000 0.00059 0.00059 2.07645 R16 2.07604 0.00061 0.00000 0.00190 0.00190 2.07794 R17 1.84511 0.00135 0.00000 0.00281 0.00281 1.84792 R18 2.78018 0.00039 0.00000 0.00170 0.00177 2.78195 R19 2.63898 -0.00198 0.00000 -0.00019 -0.00020 2.63877 R20 2.04334 -0.00024 0.00000 -0.00007 -0.00007 2.04327 R21 2.68852 -0.00162 0.00000 -0.00410 -0.00406 2.68446 R22 2.26813 -0.00039 0.00000 -0.00073 -0.00073 2.26740 R23 2.59609 0.00336 0.00000 0.00780 0.00778 2.60386 R24 2.29004 0.00006 0.00000 0.00059 0.00059 2.29063 R25 2.80351 -0.00386 0.00000 -0.01019 -0.01026 2.79324 R26 2.04271 -0.00006 0.00000 -0.00022 -0.00022 2.04249 A1 1.92248 -0.00028 0.00000 -0.00397 -0.00397 1.91850 A2 1.93965 0.00126 0.00000 0.01145 0.01145 1.95110 A3 1.95126 -0.00045 0.00000 -0.00294 -0.00296 1.94830 A4 1.89811 -0.00068 0.00000 -0.00531 -0.00530 1.89281 A5 1.86412 0.00040 0.00000 -0.00124 -0.00126 1.86286 A6 1.88578 -0.00030 0.00000 0.00148 0.00147 1.88725 A7 2.14077 -0.00066 0.00000 -0.00519 -0.00534 2.13543 A8 2.02484 0.00013 0.00000 -0.00385 -0.00401 2.02083 A9 2.05693 0.00060 0.00000 -0.00148 -0.00165 2.05528 A10 2.15461 0.00071 0.00000 -0.00332 -0.00332 2.15129 A11 2.05863 -0.00070 0.00000 -0.00042 -0.00042 2.05821 A12 2.05166 -0.00007 0.00000 0.00413 0.00413 2.05578 A13 2.15546 0.00399 0.00000 -0.00108 -0.00110 2.15436 A14 2.05322 -0.00303 0.00000 -0.00395 -0.00398 2.04924 A15 2.04853 -0.00075 0.00000 0.00777 0.00775 2.05628 A16 2.10575 -0.00199 0.00000 -0.00178 -0.00179 2.10397 A17 2.07122 0.00116 0.00000 0.00152 0.00149 2.07272 A18 1.78944 0.00312 0.00000 -0.00542 -0.00542 1.78402 A19 1.99450 0.00080 0.00000 0.00462 0.00462 1.99912 A20 1.87574 -0.00151 0.00000 0.00158 0.00157 1.87730 A21 1.47252 -0.00133 0.00000 -0.00409 -0.00409 1.46843 A22 1.98280 0.00166 0.00000 0.00708 0.00708 1.98988 A23 1.89239 -0.00110 0.00000 -0.01039 -0.01042 1.88197 A24 1.91324 -0.00060 0.00000 -0.00494 -0.00500 1.90824 A25 1.85696 0.00025 0.00000 0.00257 0.00260 1.85956 A26 1.93915 -0.00040 0.00000 0.00853 0.00852 1.94767 A27 1.87487 0.00011 0.00000 -0.00376 -0.00383 1.87104 A28 1.81797 0.00642 0.00000 0.04357 0.04357 1.86154 A29 1.88226 0.00052 0.00000 -0.00048 -0.00117 1.88109 A30 2.10871 -0.00028 0.00000 -0.01270 -0.01329 2.09542 A31 2.21127 -0.00032 0.00000 -0.01038 -0.01089 2.20038 A32 1.87196 -0.00135 0.00000 -0.00456 -0.00462 1.86734 A33 2.31583 -0.00244 0.00000 -0.01152 -0.01154 2.30430 A34 2.09538 0.00379 0.00000 0.01613 0.01611 2.11150 A35 1.89558 0.00074 0.00000 0.00579 0.00560 1.90118 A36 2.12000 0.00413 0.00000 0.01350 0.01361 2.13360 A37 1.89629 -0.00144 0.00000 -0.00495 -0.00524 1.89105 A38 2.26690 -0.00269 0.00000 -0.00858 -0.00847 2.25843 A39 1.93916 0.00182 0.00000 -0.00523 -0.00516 1.93400 A40 1.68384 -0.00227 0.00000 -0.00255 -0.00254 1.68130 A41 1.57419 -0.00055 0.00000 -0.00570 -0.00574 1.56845 A42 1.85890 0.00156 0.00000 0.00811 0.00797 1.86686 A43 2.20452 -0.00094 0.00000 -0.00001 -0.00004 2.20449 A44 2.09018 -0.00020 0.00000 -0.00090 -0.00085 2.08933 D1 -1.55127 -0.00001 0.00000 -0.12645 -0.12646 -1.67773 D2 1.21478 0.00035 0.00000 -0.15799 -0.15797 1.05682 D3 0.55354 -0.00023 0.00000 -0.12826 -0.12829 0.42525 D4 -2.96359 0.00014 0.00000 -0.15981 -0.15980 -3.12339 D5 2.66221 -0.00005 0.00000 -0.12042 -0.12044 2.54177 D6 -0.85492 0.00031 0.00000 -0.15197 -0.15195 -1.00686 D7 -3.04996 0.00038 0.00000 0.00734 0.00734 -3.04262 D8 -0.11798 0.00004 0.00000 0.01002 0.01002 -0.10796 D9 0.47366 0.00011 0.00000 0.03993 0.03993 0.51359 D10 -2.87755 -0.00023 0.00000 0.04261 0.04261 -2.83494 D11 0.04993 -0.00161 0.00000 -0.02923 -0.02920 0.02072 D12 2.94183 -0.00078 0.00000 -0.01522 -0.01524 2.92659 D13 -2.88283 -0.00120 0.00000 -0.03139 -0.03137 -2.91420 D14 0.00907 -0.00037 0.00000 -0.01738 -0.01741 -0.00833 D15 3.07136 -0.00034 0.00000 -0.01610 -0.01608 3.05528 D16 -0.58834 -0.00014 0.00000 -0.00536 -0.00534 -0.59368 D17 0.98941 0.00028 0.00000 -0.01274 -0.01273 0.97668 D18 0.17883 -0.00087 0.00000 -0.02852 -0.02853 0.15030 D19 2.80232 -0.00066 0.00000 -0.01778 -0.01779 2.78453 D20 -1.90311 -0.00024 0.00000 -0.02516 -0.02519 -1.92830 D21 -2.58991 0.00001 0.00000 0.01590 0.01590 -2.57402 D22 1.63286 -0.00058 0.00000 0.01535 0.01538 1.64824 D23 -0.40898 0.00024 0.00000 0.02852 0.02850 -0.38048 D24 1.04852 -0.00033 0.00000 0.00636 0.00636 1.05488 D25 -1.01189 -0.00092 0.00000 0.00582 0.00585 -1.00605 D26 -3.05373 -0.00010 0.00000 0.01899 0.01896 -3.03477 D27 -0.55140 0.00163 0.00000 0.00881 0.00880 -0.54259 D28 -2.61181 0.00104 0.00000 0.00826 0.00829 -2.60352 D29 1.62954 0.00186 0.00000 0.02143 0.02140 1.65094 D30 -0.76920 -0.00185 0.00000 -0.02138 -0.02132 -0.79053 D31 1.15952 -0.00067 0.00000 -0.01497 -0.01505 1.14447 D32 -3.02936 -0.00111 0.00000 -0.01682 -0.01681 -3.04617 D33 -3.00548 -0.00051 0.00000 -0.01701 -0.01695 -3.02242 D34 -1.07675 0.00067 0.00000 -0.01060 -0.01067 -1.08743 D35 1.01755 0.00023 0.00000 -0.01245 -0.01244 1.00511 D36 1.29312 -0.00090 0.00000 -0.02068 -0.02061 1.27252 D37 -3.06133 0.00027 0.00000 -0.01427 -0.01434 -3.07567 D38 -0.96703 -0.00016 0.00000 -0.01611 -0.01610 -0.98313 D39 1.40236 0.00052 0.00000 0.02009 0.02011 1.42247 D40 -2.80006 0.00030 0.00000 0.01306 0.01307 -2.78699 D41 -0.76461 0.00037 0.00000 0.01453 0.01450 -0.75011 D42 -0.04020 -0.00065 0.00000 -0.04204 -0.04187 -0.08206 D43 3.09728 -0.00020 0.00000 -0.02628 -0.02628 3.07100 D44 -2.78703 -0.00043 0.00000 0.01436 0.01444 -2.77259 D45 0.35044 0.00002 0.00000 0.03012 0.03002 0.38047 D46 1.74093 -0.00064 0.00000 0.04780 0.04783 1.78875 D47 -0.07274 0.00049 0.00000 0.04899 0.04909 -0.02365 D48 -2.67917 -0.00038 0.00000 0.03525 0.03533 -2.64385 D49 -1.82521 -0.00084 0.00000 -0.01333 -0.01329 -1.83850 D50 2.64430 0.00029 0.00000 -0.01213 -0.01202 2.63228 D51 0.03787 -0.00058 0.00000 -0.02587 -0.02579 0.01209 D52 0.14670 0.00025 0.00000 0.01618 0.01619 0.16288 D53 -2.99140 -0.00012 0.00000 0.00286 0.00275 -2.98865 D54 2.95034 0.00017 0.00000 0.02618 0.02631 2.97665 D55 -0.19317 0.00009 0.00000 0.01434 0.01426 -0.17891 D56 -1.82857 -0.00206 0.00000 -0.03662 -0.03656 -1.86514 D57 0.16646 -0.00055 0.00000 -0.04111 -0.04103 0.12543 D58 2.81492 -0.00007 0.00000 -0.02838 -0.02830 2.78662 D59 1.31088 -0.00214 0.00000 -0.04974 -0.04972 1.26116 D60 -2.97728 -0.00064 0.00000 -0.05423 -0.05418 -3.03146 D61 -0.32881 -0.00015 0.00000 -0.04150 -0.04146 -0.37027 Item Value Threshold Converged? Maximum Force 0.006419 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.370618 0.001800 NO RMS Displacement 0.059980 0.001200 NO Predicted change in Energy=-7.429839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085167 -0.036125 -0.000317 2 6 0 0.102184 0.001365 1.501812 3 6 0 1.275637 -0.128577 2.235992 4 6 0 1.301898 -0.211682 3.633219 5 6 0 0.154304 -0.196553 4.425655 6 6 0 0.250483 -0.402864 5.929182 7 8 0 -0.870259 -1.067956 6.494209 8 1 0 -0.734838 -2.024342 6.341774 9 1 0 0.297759 0.587722 6.402346 10 1 0 1.190645 -0.921618 6.166057 11 1 0 -0.694920 0.402721 4.105327 12 1 0 2.238255 -0.515749 4.100169 13 1 0 2.191628 -0.363940 1.696103 14 1 0 -0.735169 0.511100 1.971625 15 1 0 0.101186 0.987732 -0.400849 16 1 0 0.944602 -0.578223 -0.402308 17 1 0 -0.825382 -0.509777 -0.381962 18 6 0 -1.007076 -1.838197 2.201096 19 6 0 -0.047404 -2.847344 1.723752 20 8 0 0.587672 -3.392005 2.871792 21 6 0 -0.063395 -2.940662 3.999190 22 8 0 0.169903 -3.385366 5.102418 23 6 0 -1.006796 -1.876217 3.596956 24 1 0 -1.833736 -1.620644 4.244310 25 8 0 0.244388 -3.220169 0.621248 26 1 0 -1.833705 -1.536931 1.572581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502693 0.000000 3 C 2.535122 1.390287 0.000000 4 C 3.835862 2.455117 1.399942 0.000000 5 C 4.429418 2.930998 2.461022 1.394688 0.000000 6 C 5.943129 4.448258 3.842632 2.532483 1.520660 7 O 6.645026 5.197415 4.860011 3.692795 2.467385 8 H 6.696830 5.313128 4.949079 3.843216 2.793367 9 H 6.436496 4.939363 4.339106 3.052116 2.131426 10 H 6.326954 4.877687 4.010181 2.632804 2.151447 11 H 4.202075 2.752227 2.767632 2.141883 1.087622 12 H 4.656158 3.403184 2.133469 1.089616 2.133232 13 H 2.724423 2.130017 1.088998 2.137105 3.410156 14 H 2.204759 1.087067 2.126598 2.726343 2.704477 15 H 1.099530 2.143137 3.094901 4.376529 4.969959 16 H 1.092747 2.161310 2.696737 4.067860 4.907083 17 H 1.095033 2.161076 3.378355 4.553665 4.916409 18 C 3.047404 2.259080 2.852156 3.166684 2.998744 19 C 3.300445 2.861255 3.066679 3.523265 3.790470 20 O 4.445611 3.691546 3.395217 3.347290 3.579555 21 C 4.945145 3.862620 3.579063 3.073320 2.785570 22 O 6.104302 4.943572 4.477245 3.675900 3.259875 23 C 4.185533 3.024034 3.180561 2.846412 2.203672 24 H 4.920340 3.728270 3.990966 3.491534 2.452188 25 O 3.248050 3.342738 3.637143 4.386490 4.860441 26 H 2.899741 2.473668 3.477295 3.979261 3.726771 6 7 8 9 10 6 C 0.000000 7 O 1.420446 0.000000 8 H 1.941721 0.977879 0.000000 9 H 1.098809 2.028293 2.809413 0.000000 10 H 1.099600 2.091990 2.225840 1.769516 0.000000 11 H 2.206627 2.810764 3.300595 2.509170 3.091253 12 H 2.703565 3.962224 4.017453 3.206742 2.351619 13 H 4.657093 5.735208 5.736149 5.161505 4.614484 14 H 4.179604 4.792226 5.052392 4.550176 4.832670 15 H 6.482695 7.260260 7.431991 6.817779 6.925085 16 H 6.371837 7.148112 7.098903 6.934057 6.581936 17 H 6.403082 6.898935 6.892804 6.963677 6.863712 18 C 4.188110 4.363807 4.153791 5.023762 4.625042 19 C 4.873383 5.157574 4.740890 5.814470 4.997526 20 O 4.289090 4.544080 3.957311 5.327954 4.161559 21 C 3.203718 3.222294 2.603494 4.284284 3.216282 22 O 3.096022 2.896447 2.051085 4.182295 2.871114 23 C 3.031633 3.010980 2.762233 3.955133 3.512875 24 H 2.943764 2.509142 2.402062 3.751969 3.650840 25 O 6.009276 6.353434 5.925648 6.922715 6.076483 26 H 4.960838 5.036922 4.918361 5.690687 5.534016 11 12 13 14 15 11 H 0.000000 12 H 3.073619 0.000000 13 H 3.837225 2.409306 0.000000 14 H 2.136831 3.798206 3.067206 0.000000 15 H 4.613203 5.204487 3.254869 2.560333 0.000000 16 H 4.895820 4.685055 2.450371 3.105449 1.778642 17 H 4.580987 5.429126 3.666330 2.567042 1.761084 18 C 2.957237 3.985915 3.558111 2.376086 3.998028 19 C 4.080944 4.038308 3.343849 3.437093 4.386777 20 O 4.191253 3.536409 3.622720 4.218345 5.488984 21 C 3.404159 3.344846 4.126600 4.059181 5.900822 22 O 4.011449 3.676587 4.981905 5.079711 7.029556 23 C 2.355688 3.554498 4.016234 2.900820 5.041058 24 H 2.325989 4.221692 4.927091 3.303979 5.667897 25 O 5.113359 4.836557 3.620097 4.087226 4.332623 26 H 3.387312 4.900242 4.194577 2.358060 3.743281 16 17 18 19 20 16 H 0.000000 17 H 1.771424 0.000000 18 C 3.489168 2.910310 0.000000 19 C 3.263911 3.240911 1.472144 0.000000 20 O 4.331801 4.570655 2.325377 1.420554 0.000000 21 C 5.096112 5.067970 2.310650 2.277407 1.377906 22 O 6.227538 6.272005 3.492376 3.428131 2.269420 23 C 4.635391 4.210921 1.396378 2.317847 2.316421 24 H 5.513335 4.863456 2.214819 3.324003 3.299204 25 O 2.918535 3.081731 2.443753 1.199856 2.283051 26 H 3.540946 2.427345 1.081253 2.220565 3.315467 21 22 23 24 25 21 C 0.000000 22 O 1.212149 0.000000 23 C 1.478121 2.434866 0.000000 24 H 2.221855 2.804490 1.080840 0.000000 25 O 3.403431 4.484833 3.496642 4.472545 0.000000 26 H 3.315552 4.459923 2.212913 2.673040 2.838450 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.202492 -1.394284 -0.373396 2 6 0 -1.705516 -1.466170 -0.263944 3 6 0 -1.049678 -1.494236 0.961611 4 6 0 0.343680 -1.445264 1.088075 5 6 0 1.210752 -1.339516 0.000803 6 6 0 2.707183 -1.178975 0.218353 7 8 0 3.354927 -0.396390 -0.774448 8 1 0 3.206939 0.539860 -0.534064 9 1 0 3.162474 -2.178102 0.175519 10 1 0 2.887807 -0.782291 1.227876 11 1 0 0.939686 -1.825237 -0.933820 12 1 0 0.751148 -1.266199 2.082645 13 1 0 -1.646287 -1.359041 1.862552 14 1 0 -1.187844 -1.881614 -1.124837 15 1 0 -3.617230 -2.403695 -0.507733 16 1 0 -3.653530 -0.950847 0.517684 17 1 0 -3.515892 -0.806412 -1.242468 18 6 0 -0.908457 0.477789 -1.094104 19 6 0 -1.434954 1.374362 -0.051912 20 8 0 -0.324543 1.813647 0.717499 21 6 0 0.837533 1.419474 0.090738 22 8 0 1.928712 1.808831 0.447157 23 6 0 0.484654 0.485168 -0.998937 24 1 0 1.182250 0.316873 -1.807177 25 8 0 -2.549265 1.733260 0.211066 26 1 0 -1.484406 0.291821 -1.990099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0809732 0.5985597 0.4526790 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 937.0487713300 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999881 -0.006557 -0.000090 -0.013935 Ang= -1.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106066068 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001011665 0.002358227 -0.000455285 2 6 -0.002172130 -0.000922792 -0.000604176 3 6 0.002922337 0.001018623 0.002402808 4 6 0.000335544 -0.000964683 -0.001755650 5 6 0.000078149 0.001801558 0.001583708 6 6 -0.001071148 -0.001676320 -0.000599694 7 8 0.000550570 0.001030904 0.000074161 8 1 0.002338543 0.001964901 -0.001256643 9 1 -0.000794566 -0.000557825 0.000676889 10 1 -0.000761528 -0.000342326 0.000216576 11 1 -0.000004357 -0.000464844 -0.000061138 12 1 -0.000120612 0.000016961 -0.000111054 13 1 -0.000024953 -0.000080912 0.000095915 14 1 0.000212102 0.000628284 -0.000626416 15 1 0.000642760 -0.000170996 0.000047608 16 1 -0.000242637 -0.000672233 -0.000033951 17 1 0.000570891 -0.000315948 -0.000340204 18 6 -0.001631906 0.001909963 -0.001410127 19 6 0.003039706 -0.001392732 0.002032272 20 8 0.000259657 -0.001014061 -0.002833511 21 6 -0.001670001 0.001601885 0.002633737 22 8 0.000376371 -0.000468427 -0.001433995 23 6 -0.000830184 -0.002686110 0.000833655 24 1 0.000171177 0.000363636 0.000147759 25 8 -0.000683699 -0.000343660 0.000570733 26 1 -0.000478420 -0.000621073 0.000206023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039706 RMS 0.001225228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005520302 RMS 0.001258711 Search for a saddle point. Step number 39 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05040 -0.00218 0.00261 0.01144 0.01383 Eigenvalues --- 0.01435 0.01999 0.02129 0.02239 0.02304 Eigenvalues --- 0.02568 0.03081 0.03589 0.04183 0.04744 Eigenvalues --- 0.05331 0.05785 0.05953 0.06425 0.06815 Eigenvalues --- 0.07128 0.07324 0.07550 0.08345 0.09117 Eigenvalues --- 0.10861 0.12462 0.13868 0.14150 0.15269 Eigenvalues --- 0.15618 0.15859 0.15994 0.16025 0.16107 Eigenvalues --- 0.16739 0.17674 0.18274 0.20276 0.22361 Eigenvalues --- 0.23642 0.24867 0.25034 0.25642 0.27308 Eigenvalues --- 0.32044 0.32408 0.32949 0.33412 0.33741 Eigenvalues --- 0.34343 0.34431 0.34441 0.34904 0.34944 Eigenvalues --- 0.34955 0.35114 0.35367 0.35627 0.35815 Eigenvalues --- 0.38799 0.41063 0.42388 0.44198 0.46161 Eigenvalues --- 0.46386 0.48019 0.51346 0.53657 0.57701 Eigenvalues --- 1.03200 1.03378 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D58 D61 1 0.62878 -0.26326 0.21729 0.17908 0.17437 D9 D50 D19 D46 D10 1 -0.17349 0.16012 0.15970 -0.13748 -0.12554 RFO step: Lambda0=1.662763537D-04 Lambda=-2.45170557D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08073469 RMS(Int)= 0.01602767 Iteration 2 RMS(Cart)= 0.01894536 RMS(Int)= 0.00061916 Iteration 3 RMS(Cart)= 0.00051848 RMS(Int)= 0.00047962 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00047962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83968 0.00075 0.00000 0.00704 0.00704 2.84672 R2 2.07781 -0.00017 0.00000 -0.00022 -0.00022 2.07759 R3 2.06499 0.00016 0.00000 0.00005 0.00005 2.06504 R4 2.06931 -0.00022 0.00000 -0.00194 -0.00194 2.06737 R5 2.62726 0.00283 0.00000 0.02091 0.02091 2.64817 R6 2.05426 -0.00014 0.00000 0.00136 0.00136 2.05562 R7 2.64551 -0.00040 0.00000 -0.01207 -0.01207 2.63344 R8 2.05791 -0.00005 0.00000 -0.00029 -0.00029 2.05762 R9 2.63558 0.00169 0.00000 0.00774 0.00774 2.64332 R10 2.05908 -0.00016 0.00000 -0.00083 -0.00083 2.05824 R11 2.87363 -0.00092 0.00000 -0.00337 -0.00337 2.87026 R12 2.05531 -0.00023 0.00000 -0.00086 -0.00086 2.05445 R13 4.16434 0.00250 0.00000 0.00530 0.00530 4.16964 R14 2.68425 -0.00415 0.00000 -0.02111 -0.02111 2.66314 R15 2.07645 -0.00025 0.00000 -0.00186 -0.00186 2.07458 R16 2.07794 -0.00044 0.00000 -0.00233 -0.00233 2.07561 R17 1.84792 -0.00140 0.00000 -0.00542 -0.00542 1.84251 R18 2.78195 0.00197 0.00000 0.01418 0.01454 2.79649 R19 2.63877 0.00078 0.00000 0.01272 0.01289 2.65166 R20 2.04327 0.00007 0.00000 0.00169 0.00169 2.04496 R21 2.68446 -0.00216 0.00000 -0.01433 -0.01428 2.67018 R22 2.26740 -0.00058 0.00000 -0.00232 -0.00232 2.26508 R23 2.60386 0.00139 0.00000 0.00800 0.00767 2.61154 R24 2.29063 -0.00106 0.00000 -0.00192 -0.00192 2.28871 R25 2.79324 0.00002 0.00000 0.00162 0.00135 2.79460 R26 2.04249 0.00004 0.00000 0.00038 0.00038 2.04287 A1 1.91850 0.00012 0.00000 0.00183 0.00179 1.92029 A2 1.95110 -0.00036 0.00000 -0.00513 -0.00512 1.94598 A3 1.94830 0.00068 0.00000 0.01085 0.01082 1.95912 A4 1.89281 0.00001 0.00000 -0.00101 -0.00101 1.89180 A5 1.86286 0.00019 0.00000 0.00756 0.00749 1.87035 A6 1.88725 -0.00065 0.00000 -0.01400 -0.01399 1.87326 A7 2.13543 -0.00084 0.00000 -0.01745 -0.01928 2.11615 A8 2.02083 -0.00022 0.00000 -0.01811 -0.01995 2.00089 A9 2.05528 0.00067 0.00000 -0.00388 -0.00603 2.04924 A10 2.15129 0.00262 0.00000 0.00353 0.00353 2.15482 A11 2.05821 -0.00101 0.00000 -0.00257 -0.00257 2.05564 A12 2.05578 -0.00138 0.00000 -0.00093 -0.00093 2.05486 A13 2.15436 0.00411 0.00000 0.00145 0.00139 2.15574 A14 2.04924 -0.00159 0.00000 0.00186 0.00179 2.05104 A15 2.05628 -0.00224 0.00000 0.00082 0.00076 2.05703 A16 2.10397 -0.00075 0.00000 0.00196 0.00196 2.10593 A17 2.07272 0.00021 0.00000 -0.00602 -0.00602 2.06670 A18 1.78402 0.00376 0.00000 -0.01261 -0.01261 1.77141 A19 1.99912 0.00039 0.00000 0.00590 0.00589 2.00500 A20 1.87730 -0.00388 0.00000 0.00408 0.00408 1.88138 A21 1.46843 0.00051 0.00000 0.00529 0.00525 1.47368 A22 1.98988 -0.00060 0.00000 0.00370 0.00366 1.99354 A23 1.88197 0.00117 0.00000 0.02268 0.02261 1.90458 A24 1.90824 0.00038 0.00000 0.00101 0.00094 1.90918 A25 1.85956 -0.00031 0.00000 -0.00777 -0.00789 1.85166 A26 1.94767 -0.00055 0.00000 -0.02180 -0.02183 1.92584 A27 1.87104 -0.00001 0.00000 0.00379 0.00361 1.87465 A28 1.86154 -0.00552 0.00000 -0.06979 -0.06979 1.79175 A29 1.88109 -0.00093 0.00000 -0.01330 -0.01482 1.86626 A30 2.09542 0.00058 0.00000 -0.01629 -0.01898 2.07644 A31 2.20038 0.00010 0.00000 -0.02201 -0.02438 2.17600 A32 1.86734 0.00108 0.00000 0.01097 0.01121 1.87855 A33 2.30430 -0.00055 0.00000 -0.01004 -0.01044 2.29386 A34 2.11150 -0.00053 0.00000 -0.00058 -0.00098 2.11051 A35 1.90118 -0.00054 0.00000 -0.00366 -0.00400 1.89718 A36 2.13360 -0.00153 0.00000 -0.01765 -0.01741 2.11619 A37 1.89105 0.00053 0.00000 0.00403 0.00355 1.89460 A38 2.25843 0.00101 0.00000 0.01366 0.01389 2.27233 A39 1.93400 0.00142 0.00000 -0.02093 -0.02107 1.91292 A40 1.68130 -0.00013 0.00000 0.02646 0.02660 1.70790 A41 1.56845 -0.00086 0.00000 -0.00256 -0.00254 1.56591 A42 1.86686 -0.00015 0.00000 0.00345 0.00364 1.87050 A43 2.20449 0.00005 0.00000 0.00262 0.00252 2.20701 A44 2.08933 -0.00010 0.00000 -0.00664 -0.00671 2.08262 D1 -1.67773 0.00100 0.00000 -0.19481 -0.19512 -1.87285 D2 1.05682 0.00011 0.00000 -0.30241 -0.30205 0.75477 D3 0.42525 0.00086 0.00000 -0.19820 -0.19853 0.22672 D4 -3.12339 -0.00003 0.00000 -0.30581 -0.30546 2.85433 D5 2.54177 0.00026 0.00000 -0.21217 -0.21254 2.32923 D6 -1.00686 -0.00063 0.00000 -0.31978 -0.31948 -1.32634 D7 -3.04262 -0.00119 0.00000 -0.02797 -0.02802 -3.07064 D8 -0.10796 -0.00007 0.00000 -0.02796 -0.02801 -0.13597 D9 0.51359 -0.00008 0.00000 0.08484 0.08489 0.59848 D10 -2.83494 0.00104 0.00000 0.08485 0.08490 -2.75004 D11 0.02072 0.00110 0.00000 -0.00732 -0.00732 0.01340 D12 2.92659 0.00214 0.00000 0.01332 0.01333 2.93991 D13 -2.91420 -0.00006 0.00000 -0.00715 -0.00715 -2.92135 D14 -0.00833 0.00098 0.00000 0.01349 0.01350 0.00516 D15 3.05528 0.00130 0.00000 0.01422 0.01423 3.06951 D16 -0.59368 0.00108 0.00000 0.01990 0.01988 -0.57380 D17 0.97668 0.00378 0.00000 0.01782 0.01783 0.99451 D18 0.15030 0.00018 0.00000 -0.00663 -0.00662 0.14368 D19 2.78453 -0.00005 0.00000 -0.00095 -0.00096 2.78356 D20 -1.92830 0.00265 0.00000 -0.00302 -0.00301 -1.93131 D21 -2.57402 0.00004 0.00000 0.10238 0.10243 -2.47159 D22 1.64824 0.00000 0.00000 0.09452 0.09453 1.74277 D23 -0.38048 -0.00083 0.00000 0.07703 0.07700 -0.30348 D24 1.05488 0.00029 0.00000 0.10015 0.10018 1.15506 D25 -1.00605 0.00025 0.00000 0.09228 0.09228 -0.91376 D26 -3.03477 -0.00058 0.00000 0.07479 0.07476 -2.96001 D27 -0.54259 0.00139 0.00000 0.09023 0.09026 -0.45233 D28 -2.60352 0.00135 0.00000 0.08237 0.08236 -2.52116 D29 1.65094 0.00051 0.00000 0.06488 0.06483 1.71578 D30 -0.79053 -0.00020 0.00000 -0.05162 -0.05150 -0.84203 D31 1.14447 -0.00005 0.00000 -0.04145 -0.04153 1.10294 D32 -3.04617 -0.00027 0.00000 -0.04685 -0.04688 -3.09306 D33 -3.02242 0.00056 0.00000 -0.04886 -0.04874 -3.07117 D34 -1.08743 0.00071 0.00000 -0.03870 -0.03877 -1.12620 D35 1.00511 0.00049 0.00000 -0.04410 -0.04413 0.96098 D36 1.27252 0.00011 0.00000 -0.05676 -0.05666 1.21586 D37 -3.07567 0.00026 0.00000 -0.04660 -0.04669 -3.12236 D38 -0.98313 0.00004 0.00000 -0.05200 -0.05204 -1.03518 D39 1.42247 -0.00049 0.00000 -0.04149 -0.04143 1.38104 D40 -2.78699 0.00039 0.00000 -0.01641 -0.01650 -2.80349 D41 -0.75011 -0.00009 0.00000 -0.02806 -0.02802 -0.77813 D42 -0.08206 0.00010 0.00000 -0.04991 -0.04973 -0.13179 D43 3.07100 -0.00065 0.00000 -0.08687 -0.08653 2.98447 D44 -2.77259 0.00061 0.00000 0.05753 0.05726 -2.71533 D45 0.38047 -0.00014 0.00000 0.02056 0.02047 0.40093 D46 1.78875 0.00014 0.00000 0.08212 0.08166 1.87042 D47 -0.02365 -0.00022 0.00000 0.05875 0.05829 0.03463 D48 -2.64385 0.00022 0.00000 0.06189 0.06140 -2.58245 D49 -1.83850 -0.00027 0.00000 -0.03146 -0.03108 -1.86958 D50 2.63228 -0.00063 0.00000 -0.05483 -0.05446 2.57782 D51 0.01209 -0.00019 0.00000 -0.05169 -0.05135 -0.03926 D52 0.16288 -0.00008 0.00000 0.01889 0.01904 0.18192 D53 -2.98865 0.00056 0.00000 0.05083 0.05112 -2.93753 D54 2.97665 -0.00050 0.00000 0.01488 0.01489 2.99154 D55 -0.17891 -0.00006 0.00000 0.01763 0.01770 -0.16121 D56 -1.86514 -0.00130 0.00000 -0.03727 -0.03747 -1.90260 D57 0.12543 0.00014 0.00000 -0.04877 -0.04888 0.07655 D58 2.78662 -0.00021 0.00000 -0.04863 -0.04874 2.73787 D59 1.26116 -0.00085 0.00000 -0.03461 -0.03467 1.22649 D60 -3.03146 0.00059 0.00000 -0.04611 -0.04608 -3.07754 D61 -0.37027 0.00024 0.00000 -0.04597 -0.04594 -0.41621 Item Value Threshold Converged? Maximum Force 0.005520 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.371754 0.001800 NO RMS Displacement 0.091081 0.001200 NO Predicted change in Energy=-1.438540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139203 -0.029383 -0.005584 2 6 0 0.107607 -0.013471 1.500420 3 6 0 1.281169 -0.152193 2.253613 4 6 0 1.296893 -0.226081 3.645118 5 6 0 0.142401 -0.185077 4.433826 6 6 0 0.226377 -0.364278 5.939753 7 8 0 -0.829929 -1.115873 6.492364 8 1 0 -0.567183 -2.033174 6.291932 9 1 0 0.183697 0.620963 6.422135 10 1 0 1.193219 -0.815915 6.199843 11 1 0 -0.697549 0.413785 4.090635 12 1 0 2.229216 -0.524441 4.122672 13 1 0 2.198550 -0.401144 1.722559 14 1 0 -0.696720 0.578957 1.930968 15 1 0 -0.037097 0.982930 -0.396551 16 1 0 1.102700 -0.381499 -0.382200 17 1 0 -0.633099 -0.678134 -0.429281 18 6 0 -1.031798 -1.802034 2.215345 19 6 0 -0.136812 -2.866568 1.709691 20 8 0 0.526710 -3.431947 2.821740 21 6 0 -0.064726 -2.959361 3.977894 22 8 0 0.223568 -3.414728 5.062499 23 6 0 -1.009116 -1.880361 3.616171 24 1 0 -1.823799 -1.643191 4.286017 25 8 0 0.056088 -3.280520 0.601475 26 1 0 -1.896539 -1.521558 1.628322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506420 0.000000 3 C 2.534392 1.401353 0.000000 4 C 3.834914 2.461572 1.393554 0.000000 5 C 4.442140 2.938627 2.459919 1.398783 0.000000 6 C 5.955400 4.454756 3.839947 2.535834 1.518875 7 O 6.659055 5.197477 4.832435 3.663593 2.459550 8 H 6.646268 5.243390 4.823123 3.707559 2.715057 9 H 6.460689 4.963021 4.379359 3.109423 2.145876 10 H 6.343257 4.889483 4.002623 2.623980 2.149650 11 H 4.204231 2.745913 2.758678 2.141428 1.087167 12 H 4.653572 3.411527 2.128554 1.089175 2.137003 13 H 2.713963 2.138148 1.088844 2.130696 3.409604 14 H 2.195240 1.087788 2.133243 2.749707 2.748121 15 H 1.099415 2.147616 3.170126 4.424515 4.972826 16 H 1.092772 2.160998 2.651781 4.034992 4.914759 17 H 1.094006 2.171214 3.337508 4.530999 4.949173 18 C 3.073445 2.237928 2.841348 3.154471 2.985791 19 C 3.326857 2.871184 3.110362 3.574012 3.832657 20 O 4.440874 3.688836 3.413028 3.398340 3.645364 21 C 4.949188 3.853030 3.558759 3.071737 2.819117 22 O 6.095338 4.926500 4.433113 3.650818 3.291271 23 C 4.226330 3.034593 3.176245 2.838162 2.206476 24 H 4.987544 3.761099 3.999321 3.486786 2.452323 25 O 3.308372 3.388859 3.743903 4.486977 4.927081 26 H 3.006739 2.511432 3.516245 3.992962 3.716760 6 7 8 9 10 6 C 0.000000 7 O 1.409275 0.000000 8 H 1.881218 0.975012 0.000000 9 H 1.097823 2.012206 2.761380 0.000000 10 H 1.098365 2.066077 2.142246 1.770076 0.000000 11 H 2.208678 2.850558 3.293981 2.501082 3.088030 12 H 2.709022 3.914537 3.847313 3.283843 2.339420 13 H 4.655701 5.695047 5.584977 5.214436 4.607472 14 H 4.220445 4.867908 5.085078 4.576842 4.872456 15 H 6.483297 7.245047 7.356201 6.831855 6.947081 16 H 6.382423 7.178718 7.075350 6.938910 6.596984 17 H 6.434423 6.938265 6.856762 7.021162 6.877478 18 C 4.185853 4.336411 4.109484 5.004541 4.668978 19 C 4.928162 5.139971 4.677254 5.871348 5.112301 20 O 4.384381 4.547324 3.898129 5.431997 4.324285 21 C 3.266203 3.210380 2.542648 4.342205 3.333743 22 O 3.174087 2.905013 2.011339 4.258756 2.997933 23 C 3.037101 2.981449 2.716313 3.943712 3.557905 24 H 2.928086 2.476653 2.398931 3.703977 3.667358 25 O 6.085283 6.338240 5.858809 7.008419 6.221661 26 H 4.943128 4.996113 4.876290 5.647869 5.562674 11 12 13 14 15 11 H 0.000000 12 H 3.073638 0.000000 13 H 3.828744 2.403473 0.000000 14 H 2.165974 3.818659 3.063758 0.000000 15 H 4.571101 5.275578 3.377041 2.452680 0.000000 16 H 4.886678 4.645788 2.373033 3.084012 1.777923 17 H 4.650385 5.379289 3.567265 2.674902 1.765057 18 C 2.922035 3.988026 3.555345 2.421211 3.945562 19 C 4.091947 4.111706 3.395938 3.497728 4.389173 20 O 4.230669 3.611723 3.631668 4.286910 5.492396 21 C 3.433844 3.348427 4.093095 4.136304 5.888819 22 O 4.055920 3.641382 4.912987 5.157803 7.014882 23 C 2.363323 3.547092 4.007863 2.997623 5.024460 24 H 2.353245 4.207757 4.928822 3.428484 5.658203 25 O 5.137129 4.971648 3.760024 4.150883 4.379697 26 H 3.353523 4.923198 4.246641 2.437893 3.718884 16 17 18 19 20 16 H 0.000000 17 H 1.761593 0.000000 18 C 3.649827 2.901061 0.000000 19 C 3.476775 3.100120 1.479837 0.000000 20 O 4.461191 4.415628 2.335225 1.412999 0.000000 21 C 5.197949 4.995021 2.319744 2.271245 1.381965 22 O 6.294291 6.195359 3.504713 3.416383 2.261238 23 C 4.763751 4.237029 1.403198 2.316934 2.323210 24 H 5.652301 4.958138 2.222651 3.313613 3.296763 25 O 3.235326 2.882681 2.444175 1.198628 2.274640 26 H 3.786471 2.557610 1.082146 2.216373 3.308469 21 22 23 24 25 21 C 0.000000 22 O 1.211132 0.000000 23 C 1.478836 2.442469 0.000000 24 H 2.218463 2.816554 1.081042 0.000000 25 O 3.393810 4.466183 3.490486 4.448670 0.000000 26 H 3.308067 4.457860 2.206310 2.661471 2.821544 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.189652 -1.461162 -0.300825 2 6 0 -1.684108 -1.485134 -0.255426 3 6 0 -0.994129 -1.521957 0.963739 4 6 0 0.394646 -1.462850 1.062763 5 6 0 1.243467 -1.345086 -0.042781 6 6 0 2.742973 -1.192475 0.144771 7 8 0 3.351512 -0.302317 -0.762618 8 1 0 3.138221 0.569672 -0.382103 9 1 0 3.226080 -2.165545 -0.013206 10 1 0 2.951786 -0.885888 1.178603 11 1 0 0.944809 -1.814816 -0.976638 12 1 0 0.822314 -1.304866 2.051925 13 1 0 -1.572897 -1.402204 1.878216 14 1 0 -1.212003 -1.960133 -1.112618 15 1 0 -3.571596 -2.434537 -0.640493 16 1 0 -3.616557 -1.247205 0.682092 17 1 0 -3.571205 -0.705121 -0.993407 18 6 0 -0.908169 0.441812 -1.087963 19 6 0 -1.459673 1.371730 -0.077510 20 8 0 -0.383907 1.827034 0.717470 21 6 0 0.801590 1.434073 0.125856 22 8 0 1.869765 1.834366 0.532804 23 6 0 0.489548 0.504239 -0.980939 24 1 0 1.201473 0.380293 -1.784961 25 8 0 -2.576202 1.763220 0.114343 26 1 0 -1.448723 0.292794 -2.013509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0636604 0.6001362 0.4489567 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 935.1790541476 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.06D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999962 -0.003725 -0.000781 -0.007906 Ang= -1.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.104937039 A.U. after 13 cycles NFock= 13 Conv=0.75D-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 -0.000694381 0.000512304 -0.000431554 2 6 0.002100355 0.000528423 0.001135778 3 6 -0.001075363 0.000570722 -0.001022582 4 6 -0.000060401 0.000637713 0.000729569 5 6 0.000203703 0.000347643 -0.001448159 6 6 0.003303871 0.004555704 0.000719083 7 8 -0.000905813 -0.003722071 -0.000175772 8 1 -0.005546374 -0.005747374 0.002096733 9 1 0.000995649 0.001367985 -0.001572203 10 1 0.001910488 0.001080533 -0.000555502 11 1 -0.000423505 -0.000407287 -0.000045464 12 1 -0.000047035 -0.000174660 0.000261485 13 1 -0.000075506 -0.000160369 -0.000204129 14 1 -0.001379214 -0.002833980 0.001559529 15 1 0.000570688 -0.000767926 0.000327287 16 1 0.000378514 -0.000755540 -0.000228802 17 1 -0.000739984 -0.000469768 -0.000013739 18 6 0.000146626 -0.001339030 -0.000646336 19 6 -0.001441904 -0.000457832 0.001319694 20 8 -0.001028756 0.002010970 -0.000577091 21 6 0.001119502 -0.000430623 -0.000294595 22 8 -0.000923967 0.001510642 0.001455638 23 6 0.001955737 0.001674909 0.000930791 24 1 0.000084014 0.000645043 -0.000124058 25 8 0.001050214 0.000664169 -0.002563905 26 1 0.000522841 0.001159700 -0.000631695 ------------------------------------------------------------------- Cartesian Forces: Max 0.005747374 RMS 0.001561468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013752176 RMS 0.002362530 Search for a saddle point. Step number 40 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05162 -0.00100 0.00260 0.01142 0.01383 Eigenvalues --- 0.01438 0.02007 0.02130 0.02242 0.02329 Eigenvalues --- 0.02570 0.03081 0.03593 0.04183 0.04755 Eigenvalues --- 0.05346 0.05785 0.05962 0.06454 0.06843 Eigenvalues --- 0.07128 0.07323 0.07552 0.08347 0.09150 Eigenvalues --- 0.10953 0.12505 0.13714 0.14155 0.15207 Eigenvalues --- 0.15634 0.15859 0.15995 0.16026 0.16110 Eigenvalues --- 0.16896 0.17740 0.18568 0.20280 0.22356 Eigenvalues --- 0.23655 0.24888 0.25049 0.25651 0.27386 Eigenvalues --- 0.32049 0.32429 0.32984 0.33413 0.33743 Eigenvalues --- 0.34343 0.34433 0.34443 0.34911 0.34952 Eigenvalues --- 0.34955 0.35136 0.35373 0.35629 0.35816 Eigenvalues --- 0.38828 0.41064 0.42537 0.44238 0.46209 Eigenvalues --- 0.46464 0.48023 0.51408 0.53684 0.57901 Eigenvalues --- 1.03201 1.03386 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 -0.62369 0.26630 -0.21318 0.18114 -0.18047 D61 D50 D19 D46 D10 1 -0.17607 -0.16278 -0.15818 0.14451 0.13163 RFO step: Lambda0=3.349642665D-04 Lambda=-2.84376495D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08538632 RMS(Int)= 0.01962677 Iteration 2 RMS(Cart)= 0.02527917 RMS(Int)= 0.00100831 Iteration 3 RMS(Cart)= 0.00106122 RMS(Int)= 0.00012076 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00012075 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84672 0.00035 0.00000 0.00878 0.00878 2.85550 R2 2.07759 -0.00091 0.00000 -0.00469 -0.00469 2.07290 R3 2.06504 0.00066 0.00000 0.00154 0.00154 2.06659 R4 2.06737 0.00080 0.00000 0.00384 0.00384 2.07121 R5 2.64817 -0.00184 0.00000 0.00507 0.00507 2.65324 R6 2.05562 0.00009 0.00000 -0.00051 -0.00051 2.05511 R7 2.63344 -0.00129 0.00000 -0.00155 -0.00155 2.63189 R8 2.05762 0.00007 0.00000 -0.00007 -0.00007 2.05755 R9 2.64332 -0.00195 0.00000 -0.00467 -0.00467 2.63865 R10 2.05824 0.00012 0.00000 0.00013 0.00013 2.05837 R11 2.87026 0.00079 0.00000 0.00166 0.00166 2.87192 R12 2.05445 0.00012 0.00000 -0.00095 -0.00095 2.05350 R13 4.16964 -0.00453 0.00000 0.06625 0.06625 4.23588 R14 2.66314 0.01064 0.00000 0.03298 0.03298 2.69612 R15 2.07458 0.00050 0.00000 0.00181 0.00181 2.07639 R16 2.07561 0.00111 0.00000 0.00480 0.00480 2.08041 R17 1.84251 0.00348 0.00000 0.00879 0.00879 1.85129 R18 2.79649 -0.00116 0.00000 0.00870 0.00872 2.80521 R19 2.65166 0.00142 0.00000 0.00475 0.00478 2.65644 R20 2.04496 0.00023 0.00000 0.00201 0.00201 2.04697 R21 2.67018 0.00041 0.00000 -0.00947 -0.00950 2.66068 R22 2.26508 0.00231 0.00000 0.00113 0.00113 2.26621 R23 2.61154 0.00074 0.00000 0.00812 0.00809 2.61963 R24 2.28871 0.00051 0.00000 0.00053 0.00053 2.28924 R25 2.79460 -0.00210 0.00000 -0.01292 -0.01292 2.78168 R26 2.04287 0.00000 0.00000 -0.00110 -0.00110 2.04177 A1 1.92029 0.00018 0.00000 0.00216 0.00215 1.92245 A2 1.94598 0.00004 0.00000 -0.00107 -0.00108 1.94491 A3 1.95912 -0.00053 0.00000 0.00332 0.00331 1.96244 A4 1.89180 0.00005 0.00000 0.00364 0.00364 1.89544 A5 1.87035 0.00027 0.00000 0.00384 0.00382 1.87417 A6 1.87326 0.00001 0.00000 -0.01191 -0.01192 1.86134 A7 2.11615 0.00119 0.00000 -0.00022 -0.00025 2.11590 A8 2.00089 0.00094 0.00000 0.00204 0.00200 2.00289 A9 2.04924 -0.00111 0.00000 -0.00810 -0.00812 2.04112 A10 2.15482 -0.00568 0.00000 -0.01337 -0.01345 2.14136 A11 2.05564 0.00202 0.00000 0.00127 0.00120 2.05683 A12 2.05486 0.00309 0.00000 0.00807 0.00798 2.06284 A13 2.15574 -0.00687 0.00000 -0.00830 -0.00832 2.14742 A14 2.05104 0.00270 0.00000 0.00738 0.00736 2.05840 A15 2.05703 0.00375 0.00000 0.00299 0.00297 2.06000 A16 2.10593 0.00082 0.00000 0.01253 0.01233 2.11826 A17 2.06670 -0.00017 0.00000 0.00083 0.00030 2.06700 A18 1.77141 -0.00449 0.00000 -0.01306 -0.01299 1.75841 A19 2.00500 0.00006 0.00000 0.00647 0.00619 2.01119 A20 1.88138 0.00465 0.00000 -0.00224 -0.00213 1.87925 A21 1.47368 -0.00176 0.00000 -0.02817 -0.02817 1.44551 A22 1.99354 -0.00050 0.00000 -0.00116 -0.00130 1.99224 A23 1.90458 -0.00188 0.00000 -0.02678 -0.02694 1.87764 A24 1.90918 -0.00080 0.00000 -0.00405 -0.00428 1.90490 A25 1.85166 0.00142 0.00000 -0.00005 -0.00022 1.85144 A26 1.92584 0.00172 0.00000 0.03530 0.03523 1.96107 A27 1.87465 0.00009 0.00000 -0.00436 -0.00462 1.87002 A28 1.79175 0.01375 0.00000 0.11654 0.11654 1.90829 A29 1.86626 0.00025 0.00000 -0.00418 -0.00428 1.86199 A30 2.07644 -0.00016 0.00000 -0.00809 -0.00827 2.06818 A31 2.17600 0.00052 0.00000 -0.00383 -0.00400 2.17200 A32 1.87855 -0.00120 0.00000 -0.00436 -0.00444 1.87411 A33 2.29386 -0.00015 0.00000 -0.00659 -0.00666 2.28720 A34 2.11051 0.00139 0.00000 0.01143 0.01136 2.12187 A35 1.89718 0.00141 0.00000 0.00673 0.00666 1.90384 A36 2.11619 0.00308 0.00000 0.00552 0.00553 2.12173 A37 1.89460 -0.00118 0.00000 -0.00387 -0.00391 1.89070 A38 2.27233 -0.00191 0.00000 -0.00165 -0.00163 2.27070 A39 1.91292 -0.00160 0.00000 0.00017 0.00024 1.91317 A40 1.70790 -0.00070 0.00000 -0.01441 -0.01434 1.69356 A41 1.56591 0.00094 0.00000 -0.03341 -0.03327 1.53265 A42 1.87050 0.00073 0.00000 0.00567 0.00542 1.87592 A43 2.20701 -0.00018 0.00000 0.00725 0.00674 2.21375 A44 2.08262 0.00010 0.00000 0.01327 0.01260 2.09522 D1 -1.87285 -0.00054 0.00000 -0.27128 -0.27126 -2.14411 D2 0.75477 0.00120 0.00000 -0.28638 -0.28638 0.46839 D3 0.22672 -0.00033 0.00000 -0.26596 -0.26595 -0.03923 D4 2.85433 0.00141 0.00000 -0.28105 -0.28106 2.57327 D5 2.32923 -0.00066 0.00000 -0.27971 -0.27971 2.04952 D6 -1.32634 0.00108 0.00000 -0.29481 -0.29483 -1.62117 D7 -3.07064 0.00238 0.00000 -0.00182 -0.00182 -3.07246 D8 -0.13597 -0.00046 0.00000 -0.02381 -0.02376 -0.15973 D9 0.59848 0.00000 0.00000 0.01077 0.01072 0.60920 D10 -2.75004 -0.00284 0.00000 -0.01123 -0.01122 -2.76126 D11 0.01340 -0.00335 0.00000 -0.05341 -0.05344 -0.04004 D12 2.93991 -0.00513 0.00000 -0.04163 -0.04164 2.89827 D13 -2.92135 -0.00039 0.00000 -0.03068 -0.03066 -2.95202 D14 0.00516 -0.00217 0.00000 -0.01890 -0.01887 -0.01371 D15 3.06951 -0.00361 0.00000 -0.02296 -0.02298 3.04653 D16 -0.57380 -0.00204 0.00000 0.02265 0.02264 -0.55116 D17 0.99451 -0.00653 0.00000 -0.01677 -0.01674 0.97777 D18 0.14368 -0.00170 0.00000 -0.03527 -0.03529 0.10840 D19 2.78356 -0.00012 0.00000 0.01034 0.01033 2.79389 D20 -1.93131 -0.00461 0.00000 -0.02909 -0.02905 -1.96036 D21 -2.47159 0.00052 0.00000 0.07343 0.07353 -2.39806 D22 1.74277 0.00035 0.00000 0.09300 0.09306 1.83583 D23 -0.30348 0.00179 0.00000 0.11594 0.11591 -0.18757 D24 1.15506 -0.00093 0.00000 0.03095 0.03095 1.18602 D25 -0.91376 -0.00110 0.00000 0.05052 0.05048 -0.86328 D26 -2.96001 0.00034 0.00000 0.07346 0.07333 -2.88668 D27 -0.45233 -0.00114 0.00000 0.06231 0.06239 -0.38995 D28 -2.52116 -0.00130 0.00000 0.08188 0.08191 -2.43925 D29 1.71578 0.00013 0.00000 0.10482 0.10476 1.82054 D30 -0.84203 0.00028 0.00000 -0.00177 -0.00181 -0.84383 D31 1.10294 0.00031 0.00000 -0.00179 -0.00202 1.10093 D32 -3.09306 0.00050 0.00000 0.00538 0.00539 -3.08767 D33 -3.07117 -0.00050 0.00000 -0.00790 -0.00783 -3.07899 D34 -1.12620 -0.00047 0.00000 -0.00791 -0.00803 -1.13423 D35 0.96098 -0.00027 0.00000 -0.00074 -0.00063 0.96036 D36 1.21586 -0.00020 0.00000 -0.00593 -0.00581 1.21004 D37 -3.12236 -0.00017 0.00000 -0.00594 -0.00602 -3.12838 D38 -1.03518 0.00003 0.00000 0.00123 0.00139 -1.03379 D39 1.38104 0.00016 0.00000 -0.04922 -0.04908 1.33197 D40 -2.80349 -0.00151 0.00000 -0.08336 -0.08342 -2.88692 D41 -0.77813 0.00024 0.00000 -0.07080 -0.07088 -0.84901 D42 -0.13179 -0.00013 0.00000 -0.02152 -0.02144 -0.15323 D43 2.98447 0.00131 0.00000 0.00145 0.00141 2.98588 D44 -2.71533 -0.00125 0.00000 0.00381 0.00386 -2.71147 D45 0.40093 0.00019 0.00000 0.02678 0.02670 0.42763 D46 1.87042 -0.00077 0.00000 0.01620 0.01627 1.88669 D47 0.03463 0.00037 0.00000 0.03000 0.03008 0.06471 D48 -2.58245 -0.00097 0.00000 -0.02517 -0.02512 -2.60757 D49 -1.86958 0.00014 0.00000 -0.01271 -0.01269 -1.88227 D50 2.57782 0.00128 0.00000 0.00109 0.00112 2.57894 D51 -0.03926 -0.00005 0.00000 -0.05409 -0.05408 -0.09334 D52 0.18192 0.00001 0.00000 0.00372 0.00374 0.18566 D53 -2.93753 -0.00122 0.00000 -0.01607 -0.01620 -2.95373 D54 2.99154 0.00077 0.00000 0.01488 0.01493 3.00647 D55 -0.16121 0.00020 0.00000 0.01470 0.01470 -0.14652 D56 -1.90260 0.00138 0.00000 -0.02549 -0.02550 -1.92811 D57 0.07655 -0.00043 0.00000 -0.02941 -0.02942 0.04713 D58 2.73787 0.00067 0.00000 0.01918 0.01943 2.75730 D59 1.22649 0.00079 0.00000 -0.02563 -0.02570 1.20079 D60 -3.07754 -0.00102 0.00000 -0.02955 -0.02962 -3.10715 D61 -0.41621 0.00008 0.00000 0.01905 0.01923 -0.39698 Item Value Threshold Converged? Maximum Force 0.013752 0.000450 NO RMS Force 0.002363 0.000300 NO Maximum Displacement 0.586886 0.001800 NO RMS Displacement 0.103694 0.001200 NO Predicted change in Energy=-1.672480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127109 -0.084810 0.027394 2 6 0 0.122328 -0.066385 1.538340 3 6 0 1.315403 -0.168759 2.271417 4 6 0 1.340257 -0.235849 3.662315 5 6 0 0.188961 -0.160620 4.448792 6 6 0 0.245009 -0.359956 5.954373 7 8 0 -0.811730 -1.163899 6.476410 8 1 0 -0.631229 -2.106016 6.277483 9 1 0 0.136790 0.627429 6.424139 10 1 0 1.239094 -0.743734 6.230963 11 1 0 -0.643173 0.440113 4.091704 12 1 0 2.268538 -0.543691 4.141876 13 1 0 2.226660 -0.413876 1.728249 14 1 0 -0.681752 0.514465 1.984172 15 1 0 -0.347664 0.823709 -0.363052 16 1 0 1.144855 -0.144194 -0.368338 17 1 0 -0.419578 -0.941897 -0.382278 18 6 0 -1.027877 -1.741263 2.182268 19 6 0 -0.171144 -2.840811 1.671781 20 8 0 0.474115 -3.420657 2.780747 21 6 0 -0.095886 -2.929052 3.944837 22 8 0 0.192835 -3.379601 5.031652 23 6 0 -1.018255 -1.839933 3.584497 24 1 0 -1.814395 -1.559797 4.259090 25 8 0 0.010700 -3.244947 0.557440 26 1 0 -1.886940 -1.440268 1.595107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511065 0.000000 3 C 2.540616 1.404034 0.000000 4 C 3.834995 2.454250 1.392737 0.000000 5 C 4.422480 2.912740 2.451510 1.396313 0.000000 6 C 5.934533 4.427480 3.840112 2.543325 1.519753 7 O 6.605729 5.144078 4.816323 3.662166 2.473699 8 H 6.612410 5.214156 4.857047 3.771391 2.793097 9 H 6.436281 4.934837 4.389549 3.133888 2.127378 10 H 6.336794 4.871004 4.001802 2.620331 2.149170 11 H 4.169831 2.713337 2.742296 2.138994 1.086664 12 H 4.661035 3.407703 2.132523 1.089243 2.136722 13 H 2.722004 2.141268 1.088808 2.134951 3.408476 14 H 2.200537 1.087519 2.130243 2.732702 2.699673 15 H 1.096934 2.151383 3.269742 4.491695 4.940720 16 H 1.093590 2.164957 2.645373 4.036427 4.911084 17 H 1.096037 2.179210 3.263434 4.467019 4.931527 18 C 2.953186 2.131392 2.823416 3.172518 3.019314 19 C 3.223121 2.793094 3.115967 3.610040 3.876196 20 O 4.339267 3.594227 3.397355 3.416192 3.673082 21 C 4.846215 3.746159 3.522966 3.065236 2.828307 22 O 5.991874 4.815143 4.380475 3.615915 3.271326 23 C 4.128595 2.938224 3.156416 2.853370 2.241533 24 H 4.883879 3.658368 3.959983 3.472868 2.450943 25 O 3.206395 3.328345 3.755383 4.523565 4.968649 26 H 2.889876 2.434735 3.511287 4.017310 3.753716 6 7 8 9 10 6 C 0.000000 7 O 1.426726 0.000000 8 H 1.980132 0.979662 0.000000 9 H 1.098781 2.027628 2.843076 0.000000 10 H 1.100905 2.107763 2.314322 1.769881 0.000000 11 H 2.213259 2.878904 3.355674 2.466512 3.085588 12 H 2.722788 3.914430 3.925599 3.335355 2.337532 13 H 4.667973 5.686773 5.632619 5.244354 4.621529 14 H 4.169652 4.797291 5.030109 4.516202 4.827831 15 H 6.454625 7.137519 7.263636 6.807289 6.961014 16 H 6.390066 7.191564 7.153332 6.910089 6.627149 17 H 6.397928 6.873476 6.764052 7.007114 6.820955 18 C 4.213908 4.338170 4.130516 4.996059 4.746172 19 C 4.966732 5.129020 4.686587 5.891385 5.212739 20 O 4.415007 4.517110 3.895797 5.456656 4.433408 21 C 3.279436 3.168132 2.530853 4.341616 3.432806 22 O 3.157910 2.829454 1.962956 4.242457 3.079091 23 C 3.066347 2.977052 2.733636 3.935171 3.647062 24 H 2.924850 2.465477 2.402530 3.643969 3.725324 25 O 6.124129 6.327824 5.867549 7.030600 6.320908 26 H 4.971467 5.005954 4.893330 5.629423 5.634573 11 12 13 14 15 11 H 0.000000 12 H 3.073832 0.000000 13 H 3.814598 2.417478 0.000000 14 H 2.109196 3.805206 3.063687 0.000000 15 H 4.480996 5.385969 3.540099 2.390964 0.000000 16 H 4.840499 4.665221 2.374596 3.050349 1.778898 17 H 4.687906 5.277547 3.425742 2.791023 1.767174 18 C 2.924439 4.017535 3.544023 2.290710 3.677013 19 C 4.104060 4.162953 3.412136 3.408253 4.195285 20 O 4.227587 3.653704 3.635917 4.178007 5.345412 21 C 3.416485 3.364412 4.078430 4.005653 5.718786 22 O 4.021520 3.625276 4.883077 5.021532 6.860232 23 C 2.365705 3.576859 4.001096 2.866612 4.809140 24 H 2.323665 4.209103 4.903919 3.280350 5.403388 25 O 5.147644 5.024220 3.781036 4.080224 4.186847 26 H 3.363895 4.955591 4.241806 2.329126 3.365910 16 17 18 19 20 16 H 0.000000 17 H 1.756125 0.000000 18 C 3.711736 2.754254 0.000000 19 C 3.628455 2.808337 1.484451 0.000000 20 O 4.593673 4.116754 2.331206 1.407972 0.000000 21 C 5.281889 4.772577 2.320797 2.276013 1.386248 22 O 6.366639 5.968927 3.506177 3.422208 2.268783 23 C 4.814507 4.110984 1.405729 2.319016 2.317729 24 H 5.672229 4.885654 2.228167 3.321964 3.299331 25 O 3.429000 2.524332 2.445358 1.199228 2.277876 26 H 3.837539 2.512285 1.083211 2.216158 3.301858 21 22 23 24 25 21 C 0.000000 22 O 1.211412 0.000000 23 C 1.472002 2.435482 0.000000 24 H 2.219660 2.817359 1.080460 0.000000 25 O 3.403764 4.479941 3.492260 4.457905 0.000000 26 H 3.308412 4.460529 2.207265 2.667650 2.816853 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.116815 -1.462182 -0.323147 2 6 0 -1.607055 -1.460456 -0.260384 3 6 0 -0.929276 -1.557454 0.965389 4 6 0 0.457524 -1.478173 1.066471 5 6 0 1.295127 -1.342546 -0.042455 6 6 0 2.792393 -1.137005 0.117530 7 8 0 3.343684 -0.155358 -0.758823 8 1 0 3.117747 0.738557 -0.427755 9 1 0 3.286609 -2.084627 -0.137582 10 1 0 3.017178 -0.928110 1.174803 11 1 0 0.987284 -1.794206 -0.981644 12 1 0 0.889485 -1.330079 2.055373 13 1 0 -1.516810 -1.481062 1.878883 14 1 0 -1.114557 -1.887286 -1.130993 15 1 0 -3.467340 -2.279370 -0.965487 16 1 0 -3.557948 -1.585312 0.669919 17 1 0 -3.519606 -0.528459 -0.732068 18 6 0 -0.947780 0.396596 -1.072508 19 6 0 -1.517807 1.324260 -0.063497 20 8 0 -0.450343 1.797256 0.723384 21 6 0 0.747471 1.426738 0.132079 22 8 0 1.811102 1.834005 0.544802 23 6 0 0.450357 0.509762 -0.980426 24 1 0 1.164830 0.380563 -1.780568 25 8 0 -2.647107 1.676631 0.133134 26 1 0 -1.490393 0.241876 -1.997160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0870739 0.6010869 0.4538105 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 938.1651720351 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999879 -0.007776 -0.001264 -0.013433 Ang= -1.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.104089730 A.U. after 14 cycles NFock= 14 Conv=0.59D-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 -0.001995802 0.001182435 -0.001691409 2 6 -0.003027320 0.000323019 -0.001318874 3 6 0.000372259 -0.001888077 0.000634614 4 6 0.001354321 0.000917990 -0.001515067 5 6 -0.003435670 -0.004664172 -0.001367139 6 6 -0.003379854 -0.005753724 -0.000136826 7 8 -0.000173941 0.006397525 0.002188554 8 1 0.006361397 0.004661496 -0.002820163 9 1 -0.000644158 -0.001488058 0.001265609 10 1 -0.001835189 -0.001707534 0.000575307 11 1 0.000066381 0.000617120 0.000597678 12 1 0.000117997 0.000416121 0.000097753 13 1 0.000053854 0.000290688 0.000159295 14 1 0.001118689 0.001025523 0.000109322 15 1 0.001292329 -0.000010377 -0.000651057 16 1 0.000573080 0.000109453 0.000089565 17 1 0.000428815 0.000282382 0.000819232 18 6 0.002200003 -0.001459885 -0.001062912 19 6 -0.001908006 0.001237648 0.003444603 20 8 0.001296935 -0.000307447 -0.000335608 21 6 -0.001074435 0.000200210 0.000052717 22 8 0.000181605 -0.002205505 -0.000811830 23 6 0.001152368 0.003419863 0.002799636 24 1 -0.000392146 -0.000904305 -0.000267262 25 8 0.000966447 -0.000855188 -0.001053251 26 1 0.000330042 0.000162798 0.000197513 ------------------------------------------------------------------- Cartesian Forces: Max 0.006397525 RMS 0.001962558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014642374 RMS 0.002065872 Search for a saddle point. Step number 41 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05127 -0.00355 0.00277 0.01145 0.01383 Eigenvalues --- 0.01441 0.02005 0.02130 0.02241 0.02322 Eigenvalues --- 0.02570 0.03085 0.03594 0.04190 0.04767 Eigenvalues --- 0.05346 0.05784 0.05963 0.06466 0.06837 Eigenvalues --- 0.07129 0.07327 0.07551 0.08390 0.09154 Eigenvalues --- 0.11038 0.12528 0.13653 0.14146 0.15192 Eigenvalues --- 0.15649 0.15855 0.15995 0.16033 0.16110 Eigenvalues --- 0.16966 0.17868 0.19148 0.20279 0.22359 Eigenvalues --- 0.23712 0.24901 0.25114 0.25640 0.27436 Eigenvalues --- 0.32049 0.32461 0.32992 0.33416 0.33744 Eigenvalues --- 0.34343 0.34436 0.34443 0.34912 0.34953 Eigenvalues --- 0.34955 0.35138 0.35378 0.35629 0.35817 Eigenvalues --- 0.38828 0.41069 0.42837 0.44240 0.46200 Eigenvalues --- 0.46459 0.48042 0.51393 0.53707 0.58018 Eigenvalues --- 1.03201 1.03388 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D58 D9 1 -0.62098 0.26592 -0.21378 -0.18268 0.18248 D61 D50 D19 D46 D10 1 -0.17786 -0.16339 -0.15901 0.14567 0.13102 RFO step: Lambda0=4.861485814D-05 Lambda=-3.63859619D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06448882 RMS(Int)= 0.02240666 Iteration 2 RMS(Cart)= 0.02834891 RMS(Int)= 0.00125295 Iteration 3 RMS(Cart)= 0.00129297 RMS(Int)= 0.00008597 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00008596 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85550 0.00141 0.00000 0.01087 0.01087 2.86637 R2 2.07290 -0.00034 0.00000 -0.00415 -0.00415 2.06876 R3 2.06659 0.00050 0.00000 0.00334 0.00334 2.06992 R4 2.07121 -0.00074 0.00000 -0.00175 -0.00175 2.06946 R5 2.65324 0.00296 0.00000 0.00815 0.00815 2.66139 R6 2.05511 -0.00023 0.00000 0.00176 0.00176 2.05687 R7 2.63189 0.00193 0.00000 -0.00108 -0.00108 2.63081 R8 2.05755 -0.00010 0.00000 -0.00040 -0.00040 2.05715 R9 2.63865 0.00194 0.00000 0.00038 0.00038 2.63902 R10 2.05837 0.00003 0.00000 -0.00023 -0.00023 2.05814 R11 2.87192 0.00080 0.00000 -0.00166 -0.00166 2.87026 R12 2.05350 0.00009 0.00000 -0.00001 -0.00001 2.05349 R13 4.23588 -0.00209 0.00000 0.05335 0.05335 4.28923 R14 2.69612 -0.01104 0.00000 -0.03107 -0.03107 2.66505 R15 2.07639 -0.00073 0.00000 -0.00321 -0.00321 2.07319 R16 2.08041 -0.00092 0.00000 -0.00246 -0.00246 2.07795 R17 1.85129 -0.00274 0.00000 -0.00547 -0.00547 1.84582 R18 2.80521 -0.00078 0.00000 0.00727 0.00727 2.81248 R19 2.65644 0.00015 0.00000 0.00191 0.00198 2.65842 R20 2.04697 -0.00032 0.00000 -0.00056 -0.00056 2.04641 R21 2.66068 -0.00123 0.00000 -0.01573 -0.01579 2.64489 R22 2.26621 0.00141 0.00000 0.00123 0.00123 2.26745 R23 2.61963 -0.00070 0.00000 0.00858 0.00853 2.62816 R24 2.28924 0.00013 0.00000 0.00014 0.00014 2.28938 R25 2.78168 0.00185 0.00000 -0.00558 -0.00555 2.77613 R26 2.04177 -0.00011 0.00000 -0.00125 -0.00125 2.04052 A1 1.92245 0.00150 0.00000 0.01799 0.01795 1.94040 A2 1.94491 -0.00075 0.00000 -0.01303 -0.01308 1.93183 A3 1.96244 -0.00081 0.00000 -0.00383 -0.00397 1.95847 A4 1.89544 -0.00072 0.00000 -0.00385 -0.00380 1.89164 A5 1.87417 0.00034 0.00000 0.01344 0.01333 1.88750 A6 1.86134 0.00042 0.00000 -0.01073 -0.01088 1.85046 A7 2.11590 -0.00114 0.00000 -0.01450 -0.01475 2.10114 A8 2.00289 0.00090 0.00000 0.00425 0.00393 2.00682 A9 2.04112 -0.00042 0.00000 -0.00856 -0.00879 2.03234 A10 2.14136 0.00381 0.00000 0.01425 0.01415 2.15552 A11 2.05683 -0.00115 0.00000 -0.00360 -0.00369 2.05314 A12 2.06284 -0.00208 0.00000 -0.00578 -0.00588 2.05696 A13 2.14742 0.00140 0.00000 0.01053 0.01048 2.15790 A14 2.05840 -0.00002 0.00000 -0.00463 -0.00469 2.05371 A15 2.06000 -0.00122 0.00000 -0.00250 -0.00256 2.05745 A16 2.11826 0.00129 0.00000 0.00961 0.00957 2.12783 A17 2.06700 -0.00087 0.00000 0.00254 0.00232 2.06932 A18 1.75841 -0.00115 0.00000 -0.01862 -0.01858 1.73983 A19 2.01119 -0.00072 0.00000 -0.00274 -0.00277 2.00842 A20 1.87925 -0.00023 0.00000 0.00658 0.00661 1.88586 A21 1.44551 0.00192 0.00000 -0.01041 -0.01039 1.43512 A22 1.99224 0.00192 0.00000 0.01049 0.01052 2.00276 A23 1.87764 0.00140 0.00000 0.01739 0.01734 1.89498 A24 1.90490 0.00050 0.00000 0.00893 0.00892 1.91382 A25 1.85144 -0.00198 0.00000 -0.01675 -0.01688 1.83456 A26 1.96107 -0.00202 0.00000 -0.02263 -0.02267 1.93841 A27 1.87002 0.00017 0.00000 0.00331 0.00299 1.87301 A28 1.90829 -0.01464 0.00000 -0.10099 -0.10099 1.80730 A29 1.86199 -0.00010 0.00000 -0.00695 -0.00695 1.85503 A30 2.06818 -0.00012 0.00000 -0.00701 -0.00723 2.06095 A31 2.17200 0.00016 0.00000 -0.00451 -0.00479 2.16722 A32 1.87411 0.00128 0.00000 0.00528 0.00528 1.87939 A33 2.28720 0.00030 0.00000 -0.00593 -0.00594 2.28127 A34 2.12187 -0.00157 0.00000 0.00066 0.00065 2.12252 A35 1.90384 -0.00069 0.00000 -0.00215 -0.00220 1.90164 A36 2.12173 -0.00246 0.00000 -0.01212 -0.01216 2.10957 A37 1.89070 0.00056 0.00000 -0.00043 -0.00038 1.89032 A38 2.27070 0.00190 0.00000 0.01262 0.01258 2.28328 A39 1.91317 -0.00223 0.00000 -0.02887 -0.02885 1.88432 A40 1.69356 0.00234 0.00000 -0.00181 -0.00187 1.69169 A41 1.53265 0.00078 0.00000 0.00587 0.00596 1.53860 A42 1.87592 -0.00105 0.00000 0.00227 0.00217 1.87809 A43 2.21375 0.00101 0.00000 0.00890 0.00878 2.22253 A44 2.09522 -0.00031 0.00000 0.00012 -0.00000 2.09522 D1 -2.14411 0.00139 0.00000 -0.27175 -0.27166 -2.41577 D2 0.46839 0.00000 0.00000 -0.31103 -0.31099 0.15740 D3 -0.03923 0.00101 0.00000 -0.27307 -0.27313 -0.31235 D4 2.57327 -0.00038 0.00000 -0.31236 -0.31246 2.26081 D5 2.04952 0.00046 0.00000 -0.29857 -0.29852 1.75100 D6 -1.62117 -0.00093 0.00000 -0.33785 -0.33786 -1.95903 D7 -3.07246 -0.00163 0.00000 -0.02377 -0.02368 -3.09614 D8 -0.15973 0.00096 0.00000 0.00015 0.00027 -0.15946 D9 0.60920 -0.00058 0.00000 0.01272 0.01260 0.62180 D10 -2.76126 0.00201 0.00000 0.03665 0.03656 -2.72470 D11 -0.04004 0.00340 0.00000 0.02049 0.02049 -0.01955 D12 2.89827 0.00415 0.00000 0.03979 0.03979 2.93805 D13 -2.95202 0.00068 0.00000 -0.00380 -0.00379 -2.95581 D14 -0.01371 0.00144 0.00000 0.01551 0.01550 0.00180 D15 3.04653 0.00260 0.00000 0.01906 0.01902 3.06555 D16 -0.55116 0.00165 0.00000 0.04162 0.04166 -0.50950 D17 0.97777 0.00310 0.00000 0.02014 0.02015 0.99792 D18 0.10840 0.00171 0.00000 -0.00003 -0.00008 0.10831 D19 2.79389 0.00076 0.00000 0.02253 0.02256 2.81645 D20 -1.96036 0.00221 0.00000 0.00105 0.00105 -1.95931 D21 -2.39806 -0.00021 0.00000 0.02171 0.02172 -2.37634 D22 1.83583 0.00019 0.00000 0.02473 0.02473 1.86056 D23 -0.18757 -0.00103 0.00000 0.00679 0.00673 -0.18084 D24 1.18602 0.00077 0.00000 -0.00134 -0.00130 1.18472 D25 -0.86328 0.00117 0.00000 0.00169 0.00172 -0.86157 D26 -2.88668 -0.00005 0.00000 -0.01626 -0.01629 -2.90297 D27 -0.38995 -0.00110 0.00000 0.00842 0.00844 -0.38150 D28 -2.43925 -0.00070 0.00000 0.01144 0.01146 -2.42779 D29 1.82054 -0.00192 0.00000 -0.00651 -0.00654 1.81399 D30 -0.84383 0.00177 0.00000 0.02776 0.02765 -0.81619 D31 1.10093 0.00102 0.00000 0.02160 0.02163 1.12256 D32 -3.08767 0.00086 0.00000 0.02238 0.02230 -3.06537 D33 -3.07899 0.00102 0.00000 0.02371 0.02364 -3.05535 D34 -1.13423 0.00027 0.00000 0.01755 0.01763 -1.11660 D35 0.96036 0.00011 0.00000 0.01833 0.01829 0.97865 D36 1.21004 0.00122 0.00000 0.02960 0.02961 1.23965 D37 -3.12838 0.00047 0.00000 0.02344 0.02359 -3.10478 D38 -1.03379 0.00031 0.00000 0.02422 0.02425 -1.00953 D39 1.33197 -0.00014 0.00000 -0.03923 -0.03921 1.29276 D40 -2.88692 0.00136 0.00000 -0.02292 -0.02313 -2.91005 D41 -0.84901 -0.00071 0.00000 -0.04109 -0.04090 -0.88991 D42 -0.15323 0.00011 0.00000 -0.01239 -0.01241 -0.16564 D43 2.98588 0.00022 0.00000 -0.00853 -0.00850 2.97738 D44 -2.71147 0.00012 0.00000 0.01523 0.01513 -2.69634 D45 0.42763 0.00024 0.00000 0.01909 0.01904 0.44667 D46 1.88669 0.00092 0.00000 -0.00387 -0.00388 1.88281 D47 0.06471 -0.00035 0.00000 0.00920 0.00916 0.07387 D48 -2.60757 0.00063 0.00000 -0.01561 -0.01575 -2.62332 D49 -1.88227 0.00078 0.00000 -0.03474 -0.03468 -1.91694 D50 2.57894 -0.00049 0.00000 -0.02167 -0.02164 2.55730 D51 -0.09334 0.00049 0.00000 -0.04648 -0.04655 -0.13989 D52 0.18566 0.00004 0.00000 0.00988 0.00991 0.19557 D53 -2.95373 -0.00006 0.00000 0.00648 0.00645 -2.94728 D54 3.00647 -0.00017 0.00000 -0.00894 -0.00890 2.99756 D55 -0.14652 -0.00014 0.00000 -0.00375 -0.00376 -0.15028 D56 -1.92811 0.00210 0.00000 0.02703 0.02702 -1.90109 D57 0.04713 0.00033 0.00000 -0.00432 -0.00433 0.04280 D58 2.75730 -0.00013 0.00000 0.02124 0.02117 2.77848 D59 1.20079 0.00210 0.00000 0.03259 0.03262 1.23341 D60 -3.10715 0.00032 0.00000 0.00124 0.00127 -3.10588 D61 -0.39698 -0.00013 0.00000 0.02680 0.02678 -0.37020 Item Value Threshold Converged? Maximum Force 0.014642 0.000450 NO RMS Force 0.002066 0.000300 NO Maximum Displacement 0.573761 0.001800 NO RMS Displacement 0.086754 0.001200 NO Predicted change in Energy=-2.488128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138525 -0.023832 -0.001747 2 6 0 0.102672 -0.035585 1.514601 3 6 0 1.289272 -0.205235 2.253947 4 6 0 1.324876 -0.278568 3.643726 5 6 0 0.192315 -0.169364 4.453431 6 6 0 0.261496 -0.351784 5.959724 7 8 0 -0.774166 -1.136740 6.507576 8 1 0 -0.535452 -2.046584 6.244375 9 1 0 0.157898 0.631129 6.435896 10 1 0 1.248200 -0.748514 6.239283 11 1 0 -0.643511 0.428290 4.099834 12 1 0 2.254671 -0.602266 4.109439 13 1 0 2.190577 -0.476491 1.707037 14 1 0 -0.660186 0.599402 1.961324 15 1 0 -0.517058 0.753720 -0.406814 16 1 0 1.156118 0.159427 -0.363309 17 1 0 -0.166224 -0.984328 -0.430512 18 6 0 -1.022686 -1.756585 2.194027 19 6 0 -0.167112 -2.874505 1.711033 20 8 0 0.444424 -3.455053 2.828131 21 6 0 -0.153922 -2.956971 3.980570 22 8 0 0.106801 -3.423611 5.067756 23 6 0 -1.054311 -1.861542 3.596526 24 1 0 -1.853262 -1.561272 4.257947 25 8 0 0.033304 -3.283302 0.600884 26 1 0 -1.870225 -1.464134 1.586691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516818 0.000000 3 C 2.538757 1.408345 0.000000 4 C 3.842108 2.466981 1.392167 0.000000 5 C 4.457879 2.943239 2.458115 1.396511 0.000000 6 C 5.971751 4.459184 3.848452 2.549507 1.518875 7 O 6.666548 5.187600 4.818593 3.652955 2.467674 8 H 6.599986 5.179004 4.758540 3.653776 2.694639 9 H 6.470904 4.966558 4.412279 3.160000 2.138257 10 H 6.380204 4.913565 4.022404 2.638872 2.153967 11 H 4.199877 2.730457 2.746690 2.140615 1.086658 12 H 4.659883 3.418393 2.128961 1.089123 2.135193 13 H 2.708461 2.142610 1.088596 2.130581 3.410287 14 H 2.209074 1.088449 2.129191 2.746229 2.743785 15 H 1.094739 2.167695 3.355901 4.567845 4.997727 16 H 1.095356 2.162019 2.645891 4.034432 4.923211 17 H 1.095110 2.180800 3.151473 4.395554 4.964436 18 C 3.028576 2.165616 2.784857 3.130050 3.016688 19 C 3.339666 2.858468 3.088821 3.563737 3.868814 20 O 4.458146 3.678983 3.406577 3.395652 3.674359 21 C 4.954562 3.831624 3.554727 3.078011 2.848549 22 O 6.104045 4.909547 4.435504 3.660992 3.312828 23 C 4.212791 3.001189 3.168319 2.858070 2.269764 24 H 4.947316 3.698560 3.966153 3.481833 2.481936 25 O 3.316381 3.374516 3.712758 4.467155 4.956210 26 H 2.938143 2.436856 3.465902 3.980656 3.761475 6 7 8 9 10 6 C 0.000000 7 O 1.410282 0.000000 8 H 1.894334 0.976768 0.000000 9 H 1.097083 1.999810 2.772645 0.000000 10 H 1.099606 2.076696 2.205998 1.769415 0.000000 11 H 2.210598 2.874650 3.276543 2.478021 3.088799 12 H 2.731125 3.900075 3.798526 3.366025 2.360213 13 H 4.671429 5.680740 5.521219 5.265046 4.637167 14 H 4.212060 4.867811 5.036003 4.548853 4.874396 15 H 6.508539 7.172777 7.216672 6.877010 7.038710 16 H 6.406436 7.253627 7.168639 6.888261 6.665362 17 H 6.435695 6.966341 6.768962 7.061326 6.822197 18 C 4.219368 4.364938 4.089843 5.008833 4.747339 19 C 4.959758 5.137623 4.623020 5.892320 5.198845 20 O 4.412552 4.516399 3.822913 5.458475 4.428021 21 C 3.297972 3.175485 2.469652 4.358936 3.456156 22 O 3.202445 2.842352 1.921750 4.279641 3.135508 23 C 3.097648 3.012978 2.704545 3.967982 3.677574 24 H 2.971718 2.530911 2.432704 3.687119 3.768997 25 O 6.112531 6.336305 5.805338 7.027493 6.300211 26 H 4.990488 5.052093 4.880050 5.658462 5.646529 11 12 13 14 15 11 H 0.000000 12 H 3.075971 0.000000 13 H 3.817874 2.406545 0.000000 14 H 2.145409 3.815074 3.057622 0.000000 15 H 4.520151 5.469709 3.648708 2.377473 0.000000 16 H 4.819813 4.668240 2.400173 2.982693 1.776118 17 H 4.769416 5.159250 3.222038 2.910856 1.773262 18 C 2.923962 3.967660 3.492973 2.395043 3.649885 19 C 4.103874 4.096396 3.362913 3.517641 4.215656 20 O 4.228615 3.613467 3.630115 4.290701 5.394727 21 C 3.422560 3.370841 4.101025 4.120855 5.757624 22 O 4.041903 3.673106 4.931741 5.140313 6.914493 23 C 2.380211 3.577460 4.002228 2.980849 4.811960 24 H 2.333850 4.221003 4.902706 3.371412 5.376302 25 O 5.145546 4.942913 3.708853 4.172183 4.197130 26 H 3.376681 4.911399 4.180913 2.421306 3.274751 16 17 18 19 20 16 H 0.000000 17 H 1.749652 0.000000 18 C 3.867591 2.866725 0.000000 19 C 3.906223 2.856394 1.488300 0.000000 20 O 4.874040 4.134746 2.332229 1.399614 0.000000 21 C 5.504310 4.832093 2.321081 2.271073 1.390762 22 O 6.590576 6.021262 3.508994 3.412350 2.265149 23 C 4.964937 4.216069 1.406776 2.316959 2.318602 24 H 5.776952 5.016035 2.233331 3.324824 3.303050 25 O 3.747367 2.527621 2.446239 1.199880 2.271376 26 H 3.949329 2.683830 1.082915 2.214769 3.295835 21 22 23 24 25 21 C 0.000000 22 O 1.211488 0.000000 23 C 1.469066 2.439828 0.000000 24 H 2.216455 2.822401 1.079798 0.000000 25 O 3.400562 4.469680 3.489725 4.460788 0.000000 26 H 3.302259 4.457129 2.205240 2.673075 2.811514 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.185805 -1.475556 -0.317229 2 6 0 -1.669518 -1.467988 -0.277831 3 6 0 -0.988702 -1.507883 0.954376 4 6 0 0.397609 -1.450965 1.068532 5 6 0 1.261319 -1.371050 -0.025936 6 6 0 2.762210 -1.213137 0.145448 7 8 0 3.358260 -0.266910 -0.713781 8 1 0 3.082369 0.590710 -0.336357 9 1 0 3.244404 -2.167193 -0.101243 10 1 0 2.993083 -0.992158 1.197587 11 1 0 0.949518 -1.815219 -0.967382 12 1 0 0.817287 -1.293497 2.061136 13 1 0 -1.578999 -1.390479 1.861463 14 1 0 -1.185406 -1.966713 -1.115464 15 1 0 -3.557446 -2.127349 -1.114414 16 1 0 -3.595869 -1.827059 0.635713 17 1 0 -3.600861 -0.474346 -0.473982 18 6 0 -0.939205 0.414984 -1.059467 19 6 0 -1.464799 1.374022 -0.049996 20 8 0 -0.379516 1.834446 0.704384 21 6 0 0.801309 1.437888 0.085826 22 8 0 1.873865 1.846029 0.474086 23 6 0 0.463013 0.514431 -1.005476 24 1 0 1.162782 0.350238 -1.811284 25 8 0 -2.583994 1.750105 0.163727 26 1 0 -1.504368 0.275238 -1.972575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0671530 0.5997264 0.4474723 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 935.1764925463 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.09D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999917 0.004965 -0.000037 0.011847 Ang= 1.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.103554462 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -0.000346941 -0.001816383 0.000850813 2 6 0.005584999 0.001070503 0.001884710 3 6 -0.001964835 0.000896036 -0.002452466 4 6 0.000785411 0.002008349 0.002376983 5 6 -0.001259509 -0.002762297 -0.002662434 6 6 0.002278160 0.005731564 0.002031857 7 8 -0.000624773 -0.003006115 -0.002360138 8 1 -0.004643908 -0.004877939 0.002868758 9 1 0.002167731 0.002002037 -0.001255717 10 1 0.001083699 0.000012774 -0.000854984 11 1 -0.000096790 0.000102066 0.000266605 12 1 -0.000004948 -0.000147120 0.000296080 13 1 0.000296114 -0.000194967 -0.000073482 14 1 -0.001461427 -0.003334320 0.001022145 15 1 0.000040957 -0.000275690 -0.000033387 16 1 -0.000002279 0.000835947 0.000347882 17 1 -0.001170336 -0.000992938 0.000770948 18 6 -0.002956115 -0.003137277 -0.001284655 19 6 -0.001870059 0.005187109 0.000681994 20 8 0.000347356 -0.000548455 0.002086782 21 6 0.001392248 -0.001878673 -0.002090253 22 8 -0.000009084 0.000562703 0.000302486 23 6 0.002343041 0.004981281 -0.000603321 24 1 -0.000728025 -0.000164995 -0.000146529 25 8 0.000956253 -0.000586764 -0.001959124 26 1 -0.000136941 0.000333565 -0.000011551 ------------------------------------------------------------------- Cartesian Forces: Max 0.005731564 RMS 0.002029701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012575582 RMS 0.002540759 Search for a saddle point. Step number 42 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05119 -0.00479 0.00269 0.01163 0.01385 Eigenvalues --- 0.01438 0.02012 0.02130 0.02242 0.02321 Eigenvalues --- 0.02570 0.03083 0.03593 0.04187 0.04764 Eigenvalues --- 0.05347 0.05786 0.05966 0.06470 0.06835 Eigenvalues --- 0.07129 0.07333 0.07546 0.08417 0.09150 Eigenvalues --- 0.11161 0.12558 0.13574 0.14145 0.15133 Eigenvalues --- 0.15658 0.15857 0.15992 0.16038 0.16115 Eigenvalues --- 0.16983 0.17976 0.19589 0.20300 0.22371 Eigenvalues --- 0.23924 0.24933 0.25216 0.25647 0.27480 Eigenvalues --- 0.32055 0.32466 0.33018 0.33420 0.33747 Eigenvalues --- 0.34343 0.34437 0.34444 0.34915 0.34955 Eigenvalues --- 0.34960 0.35161 0.35382 0.35634 0.35818 Eigenvalues --- 0.38834 0.41067 0.42939 0.44270 0.46240 Eigenvalues --- 0.46539 0.48109 0.51423 0.53731 0.58305 Eigenvalues --- 1.03201 1.03394 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 -0.61165 0.26376 -0.20992 0.18391 -0.17947 D61 D50 D19 D46 D4 1 -0.17394 -0.16636 -0.15718 0.14461 -0.13860 RFO step: Lambda0=3.381828829D-04 Lambda=-5.71721533D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09266940 RMS(Int)= 0.02391170 Iteration 2 RMS(Cart)= 0.03590678 RMS(Int)= 0.00188145 Iteration 3 RMS(Cart)= 0.00200486 RMS(Int)= 0.00023634 Iteration 4 RMS(Cart)= 0.00000590 RMS(Int)= 0.00023630 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86637 -0.00199 0.00000 -0.00283 -0.00283 2.86354 R2 2.06876 -0.00021 0.00000 -0.00385 -0.00385 2.06491 R3 2.06992 0.00002 0.00000 -0.00098 -0.00098 2.06894 R4 2.06946 0.00089 0.00000 0.00559 0.00559 2.07505 R5 2.66139 -0.00532 0.00000 -0.01060 -0.01060 2.65078 R6 2.05687 -0.00050 0.00000 -0.00422 -0.00422 2.05265 R7 2.63081 -0.00254 0.00000 0.00500 0.00500 2.63581 R8 2.05715 0.00033 0.00000 0.00117 0.00117 2.05832 R9 2.63902 -0.00132 0.00000 -0.00856 -0.00856 2.63046 R10 2.05814 0.00017 0.00000 0.00073 0.00073 2.05888 R11 2.87026 0.00046 0.00000 -0.00467 -0.00467 2.86559 R12 2.05349 0.00004 0.00000 -0.00164 -0.00164 2.05185 R13 4.28923 -0.00203 0.00000 0.10107 0.10107 4.39031 R14 2.66505 0.00846 0.00000 0.02099 0.02099 2.68603 R15 2.07319 0.00104 0.00000 0.00395 0.00395 2.07714 R16 2.07795 0.00075 0.00000 0.00135 0.00135 2.07930 R17 1.84582 0.00264 0.00000 0.00458 0.00458 1.85040 R18 2.81248 -0.00280 0.00000 -0.00267 -0.00262 2.80986 R19 2.65842 0.00052 0.00000 -0.00760 -0.00760 2.65082 R20 2.04641 0.00020 0.00000 0.00096 0.00096 2.04737 R21 2.64489 0.00246 0.00000 -0.00069 -0.00067 2.64422 R22 2.26745 0.00217 0.00000 0.00260 0.00260 2.27005 R23 2.62816 -0.00049 0.00000 0.00362 0.00359 2.63175 R24 2.28938 0.00005 0.00000 0.00034 0.00034 2.28972 R25 2.77613 0.00057 0.00000 -0.00480 -0.00485 2.77128 R26 2.04052 0.00040 0.00000 0.00042 0.00042 2.04094 A1 1.94040 0.00034 0.00000 0.01087 0.01089 1.95129 A2 1.93183 -0.00010 0.00000 -0.00485 -0.00487 1.92695 A3 1.95847 -0.00171 0.00000 -0.01539 -0.01540 1.94307 A4 1.89164 -0.00008 0.00000 -0.00036 -0.00036 1.89128 A5 1.88750 0.00027 0.00000 0.00213 0.00216 1.88966 A6 1.85046 0.00136 0.00000 0.00792 0.00787 1.85833 A7 2.10114 0.00271 0.00000 0.02214 0.02089 2.12203 A8 2.00682 0.00020 0.00000 0.01664 0.01538 2.02220 A9 2.03234 -0.00106 0.00000 0.00662 0.00519 2.03753 A10 2.15552 -0.00814 0.00000 -0.01833 -0.01838 2.13714 A11 2.05314 0.00337 0.00000 0.00770 0.00765 2.06079 A12 2.05696 0.00394 0.00000 0.00748 0.00743 2.06439 A13 2.15790 -0.00516 0.00000 -0.00098 -0.00099 2.15691 A14 2.05371 0.00174 0.00000 0.00374 0.00374 2.05744 A15 2.05745 0.00303 0.00000 -0.00207 -0.00207 2.05538 A16 2.12783 -0.00186 0.00000 -0.00500 -0.00506 2.12277 A17 2.06932 0.00158 0.00000 0.01458 0.01468 2.08401 A18 1.73983 -0.00278 0.00000 0.01880 0.01883 1.75866 A19 2.00842 0.00010 0.00000 -0.00013 -0.00045 2.00798 A20 1.88586 0.00647 0.00000 -0.00457 -0.00456 1.88130 A21 1.43512 -0.00302 0.00000 -0.03811 -0.03815 1.39696 A22 2.00276 -0.00090 0.00000 -0.01203 -0.01202 1.99073 A23 1.89498 -0.00195 0.00000 -0.01091 -0.01090 1.88408 A24 1.91382 -0.00053 0.00000 -0.00418 -0.00418 1.90964 A25 1.83456 0.00184 0.00000 0.01703 0.01696 1.85152 A26 1.93841 0.00152 0.00000 0.01109 0.01104 1.94944 A27 1.87301 0.00007 0.00000 -0.00010 -0.00023 1.87278 A28 1.80730 0.01258 0.00000 0.06826 0.06826 1.87557 A29 1.85503 0.00053 0.00000 0.00254 0.00209 1.85712 A30 2.06095 0.00033 0.00000 0.01578 0.01531 2.07627 A31 2.16722 -0.00008 0.00000 0.01305 0.01264 2.17986 A32 1.87939 -0.00013 0.00000 0.00282 0.00281 1.88221 A33 2.28127 0.00038 0.00000 -0.00176 -0.00176 2.27951 A34 2.12252 -0.00025 0.00000 -0.00106 -0.00106 2.12147 A35 1.90164 0.00019 0.00000 -0.00351 -0.00362 1.89802 A36 2.10957 0.00095 0.00000 0.00095 0.00102 2.11059 A37 1.89032 -0.00075 0.00000 0.00087 0.00072 1.89104 A38 2.28328 -0.00020 0.00000 -0.00184 -0.00176 2.28152 A39 1.88432 0.00042 0.00000 0.01935 0.01937 1.90369 A40 1.69169 -0.00094 0.00000 -0.02515 -0.02503 1.66666 A41 1.53860 0.00089 0.00000 -0.02401 -0.02384 1.51476 A42 1.87809 0.00027 0.00000 0.00162 0.00162 1.87971 A43 2.22253 -0.00151 0.00000 -0.00207 -0.00209 2.22044 A44 2.09522 0.00107 0.00000 0.01420 0.01368 2.10890 D1 -2.41577 -0.00175 0.00000 -0.33263 -0.33284 -2.74861 D2 0.15740 0.00119 0.00000 -0.24879 -0.24860 -0.09120 D3 -0.31235 -0.00170 0.00000 -0.32910 -0.32933 -0.64168 D4 2.26081 0.00125 0.00000 -0.24526 -0.24508 2.01573 D5 1.75100 -0.00115 0.00000 -0.33232 -0.33249 1.41851 D6 -1.95903 0.00179 0.00000 -0.24848 -0.24824 -2.20727 D7 -3.09614 0.00395 0.00000 0.04694 0.04691 -3.04923 D8 -0.15946 -0.00029 0.00000 0.02984 0.02982 -0.12964 D9 0.62180 0.00054 0.00000 -0.04127 -0.04125 0.58056 D10 -2.72470 -0.00370 0.00000 -0.05836 -0.05834 -2.78304 D11 -0.01955 -0.00482 0.00000 -0.04096 -0.04096 -0.06051 D12 2.93805 -0.00698 0.00000 -0.03671 -0.03670 2.90136 D13 -2.95581 -0.00050 0.00000 -0.02385 -0.02386 -2.97966 D14 0.00180 -0.00266 0.00000 -0.01959 -0.01959 -0.01780 D15 3.06555 -0.00346 0.00000 -0.02369 -0.02372 3.04183 D16 -0.50950 -0.00387 0.00000 0.00149 0.00153 -0.50797 D17 0.99792 -0.00861 0.00000 -0.03017 -0.03019 0.96773 D18 0.10831 -0.00117 0.00000 -0.02852 -0.02854 0.07977 D19 2.81645 -0.00158 0.00000 -0.00334 -0.00330 2.81315 D20 -1.95931 -0.00632 0.00000 -0.03501 -0.03502 -1.99433 D21 -2.37634 -0.00103 0.00000 -0.05485 -0.05485 -2.43119 D22 1.86056 -0.00145 0.00000 -0.06139 -0.06140 1.79916 D23 -0.18084 -0.00012 0.00000 -0.05269 -0.05269 -0.23353 D24 1.18472 -0.00099 0.00000 -0.08268 -0.08265 1.10207 D25 -0.86157 -0.00141 0.00000 -0.08922 -0.08920 -0.95077 D26 -2.90297 -0.00009 0.00000 -0.08051 -0.08049 -2.98346 D27 -0.38150 -0.00057 0.00000 -0.03665 -0.03666 -0.41817 D28 -2.42779 -0.00099 0.00000 -0.04319 -0.04321 -2.47100 D29 1.81399 0.00034 0.00000 -0.03449 -0.03451 1.77949 D30 -0.81619 -0.00262 0.00000 0.00678 0.00687 -0.80932 D31 1.12256 -0.00259 0.00000 0.00356 0.00335 1.12591 D32 -3.06537 -0.00144 0.00000 0.01412 0.01441 -3.05096 D33 -3.05535 -0.00202 0.00000 0.00439 0.00449 -3.05086 D34 -1.11660 -0.00199 0.00000 0.00117 0.00097 -1.11563 D35 0.97865 -0.00084 0.00000 0.01173 0.01203 0.99068 D36 1.23965 -0.00121 0.00000 0.01578 0.01569 1.25535 D37 -3.10478 -0.00118 0.00000 0.01256 0.01217 -3.09261 D38 -1.00953 -0.00002 0.00000 0.02312 0.02323 -0.98630 D39 1.29276 0.00079 0.00000 0.01413 0.01415 1.30691 D40 -2.91005 -0.00088 0.00000 0.00536 0.00523 -2.90482 D41 -0.88991 0.00097 0.00000 0.02012 0.02023 -0.86968 D42 -0.16564 0.00100 0.00000 0.03343 0.03352 -0.13212 D43 2.97738 0.00085 0.00000 0.03180 0.03186 3.00923 D44 -2.69634 -0.00001 0.00000 -0.01229 -0.01230 -2.70865 D45 0.44667 -0.00016 0.00000 -0.01391 -0.01396 0.43271 D46 1.88281 -0.00175 0.00000 -0.05527 -0.05526 1.82755 D47 0.07387 -0.00097 0.00000 -0.03544 -0.03550 0.03837 D48 -2.62332 -0.00094 0.00000 -0.07230 -0.07215 -2.69547 D49 -1.91694 -0.00047 0.00000 -0.00513 -0.00510 -1.92204 D50 2.55730 0.00031 0.00000 0.01469 0.01466 2.57196 D51 -0.13989 0.00034 0.00000 -0.02217 -0.02199 -0.16188 D52 0.19557 -0.00043 0.00000 -0.01837 -0.01840 0.17718 D53 -2.94728 -0.00029 0.00000 -0.01693 -0.01692 -2.96420 D54 2.99756 0.00045 0.00000 -0.00137 -0.00127 2.99629 D55 -0.15028 -0.00010 0.00000 -0.00375 -0.00369 -0.15397 D56 -1.90109 0.00067 0.00000 0.01420 0.01414 -1.88696 D57 0.04280 0.00083 0.00000 0.02574 0.02575 0.06855 D58 2.77848 0.00004 0.00000 0.05480 0.05509 2.83357 D59 1.23341 0.00006 0.00000 0.01152 0.01141 1.24482 D60 -3.10588 0.00022 0.00000 0.02306 0.02302 -3.08286 D61 -0.37020 -0.00057 0.00000 0.05212 0.05236 -0.31784 Item Value Threshold Converged? Maximum Force 0.012576 0.000450 NO RMS Force 0.002541 0.000300 NO Maximum Displacement 0.695532 0.001800 NO RMS Displacement 0.122032 0.001200 NO Predicted change in Energy=-4.030967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126814 -0.098170 0.034051 2 6 0 0.146537 -0.060575 1.548774 3 6 0 1.343023 -0.180165 2.271119 4 6 0 1.372169 -0.256208 3.663552 5 6 0 0.238368 -0.151498 4.464266 6 6 0 0.301295 -0.367299 5.963915 7 8 0 -0.796338 -1.101053 6.490365 8 1 0 -0.666212 -2.040272 6.245929 9 1 0 0.269763 0.618250 6.449596 10 1 0 1.263957 -0.830940 6.226628 11 1 0 -0.604749 0.439676 4.119869 12 1 0 2.300354 -0.574349 4.137145 13 1 0 2.251166 -0.424946 1.721801 14 1 0 -0.654206 0.502749 2.019241 15 1 0 -0.764687 0.385660 -0.372313 16 1 0 1.008996 0.407444 -0.371878 17 1 0 0.159433 -1.129932 -0.340325 18 6 0 -1.067948 -1.728310 2.161582 19 6 0 -0.188303 -2.822727 1.672317 20 8 0 0.414524 -3.418447 2.785709 21 6 0 -0.196587 -2.932731 3.939023 22 8 0 0.051085 -3.411852 5.024032 23 6 0 -1.087775 -1.831342 3.560409 24 1 0 -1.865511 -1.493664 4.229398 25 8 0 0.034974 -3.206509 0.556126 26 1 0 -1.907110 -1.417090 1.551045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515318 0.000000 3 C 2.547619 1.402734 0.000000 4 C 3.840464 2.452088 1.394813 0.000000 5 C 4.431940 2.918355 2.455806 1.391982 0.000000 6 C 5.938532 4.428487 3.841479 2.539839 1.516403 7 O 6.598634 5.137210 4.819433 3.661564 2.465227 8 H 6.556529 5.161688 4.826608 3.742533 2.749555 9 H 6.457004 4.949145 4.387371 3.121220 2.129561 10 H 6.338617 4.870771 4.009466 2.628952 2.149278 11 H 4.185495 2.724923 2.756065 2.144920 1.085790 12 H 4.667591 3.406253 2.133991 1.089510 2.130164 13 H 2.732792 2.142935 1.089216 2.138109 3.412807 14 H 2.216321 1.086214 2.125732 2.717714 2.683817 15 H 1.092702 2.172563 3.427876 4.611546 4.968617 16 H 1.094837 2.156799 2.728056 4.105731 4.928952 17 H 1.098068 2.170803 3.020361 4.273775 4.903841 18 C 2.934485 2.152173 2.867322 3.221362 3.081421 19 C 3.194750 2.785115 3.112340 3.603764 3.887479 20 O 4.321879 3.588472 3.407841 3.418691 3.677165 21 C 4.836128 3.752373 3.567762 3.114587 2.863620 22 O 5.990504 4.828829 4.437504 3.681611 3.313355 23 C 4.112701 2.950562 3.208962 2.922843 2.323250 24 H 4.849505 3.645246 3.981812 3.511986 2.506567 25 O 3.153216 3.300712 3.716309 4.488705 4.964678 26 H 2.859662 2.461220 3.551318 4.069890 3.832970 6 7 8 9 10 6 C 0.000000 7 O 1.421387 0.000000 8 H 1.953059 0.979190 0.000000 9 H 1.099175 2.023421 2.825821 0.000000 10 H 1.100318 2.094596 2.277808 1.771521 0.000000 11 H 2.207404 2.833691 3.267117 2.494852 3.089493 12 H 2.715915 3.924864 3.923826 3.300457 2.346465 13 H 4.669139 5.699439 5.620330 5.231277 4.629567 14 H 4.150954 4.752192 4.932747 4.527151 4.812503 15 H 6.469239 7.021942 7.049537 6.903812 7.010103 16 H 6.422098 7.254320 7.252103 6.864649 6.718548 17 H 6.351785 6.897293 6.699936 7.012227 6.665901 18 C 4.264378 4.382417 4.115896 5.067827 4.771547 19 C 4.968567 5.152422 4.664607 5.905298 5.178613 20 O 4.407190 4.534421 3.878206 5.453434 4.388240 21 C 3.305981 3.197512 2.517706 4.373776 3.432761 22 O 3.196137 2.864969 1.971999 4.280394 3.094899 23 C 3.138436 3.033628 2.726424 4.023780 3.693261 24 H 2.995379 2.531649 2.409044 3.734816 3.771167 25 O 6.113610 6.351316 5.850267 7.029715 6.269635 26 H 5.045051 5.072532 4.895929 5.733863 5.679817 11 12 13 14 15 11 H 0.000000 12 H 3.077039 0.000000 13 H 3.828126 2.420461 0.000000 14 H 2.102156 3.791448 3.064356 0.000000 15 H 4.495353 5.536362 3.760022 2.396967 0.000000 16 H 4.772944 4.791953 2.572810 2.914236 1.773817 17 H 4.789673 4.993991 3.020714 2.982483 1.775399 18 C 2.957973 4.071847 3.592866 2.273559 3.313829 19 C 4.099660 4.162210 3.420937 3.375828 3.847919 20 O 4.207613 3.670371 3.669632 4.135872 5.082801 21 C 3.401827 3.440338 4.146873 3.962007 5.470107 22 O 4.010224 3.727895 4.966558 4.985008 6.648844 23 C 2.388270 3.659518 4.062876 2.830399 4.526122 24 H 2.310697 4.267092 4.937330 3.215232 5.091111 25 O 5.138499 4.988378 3.742646 4.046514 3.795410 26 H 3.426745 5.010078 4.278407 2.339821 2.873037 16 17 18 19 20 16 H 0.000000 17 H 1.756780 0.000000 18 C 3.910698 2.850274 0.000000 19 C 4.005779 2.652773 1.486912 0.000000 20 O 4.996117 3.882584 2.333200 1.399258 0.000000 21 C 5.585165 4.657215 2.317153 2.269389 1.392664 22 O 6.679855 5.830543 3.504307 3.411506 2.267647 23 C 4.987132 4.154904 1.402756 2.314474 2.318613 24 H 5.748803 5.011493 2.228683 3.334381 3.314753 25 O 3.856238 2.265235 2.445199 1.201259 2.271567 26 H 3.940841 2.816086 1.083423 2.223695 3.304514 21 22 23 24 25 21 C 0.000000 22 O 1.211670 0.000000 23 C 1.466500 2.436639 0.000000 24 H 2.222732 2.825638 1.080021 0.000000 25 O 3.401848 4.472652 3.489608 4.476450 0.000000 26 H 3.305374 4.458166 2.209176 2.679770 2.821980 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.104955 -1.446315 -0.367609 2 6 0 -1.592204 -1.464804 -0.281411 3 6 0 -0.927844 -1.588472 0.947816 4 6 0 0.459534 -1.499657 1.060935 5 6 0 1.313007 -1.352079 -0.028752 6 6 0 2.802464 -1.132147 0.151871 7 8 0 3.359596 -0.176546 -0.740751 8 1 0 3.086299 0.710682 -0.429387 9 1 0 3.313381 -2.081803 -0.060974 10 1 0 3.009829 -0.877168 1.201960 11 1 0 1.021830 -1.758044 -0.992779 12 1 0 0.882667 -1.376559 2.057347 13 1 0 -1.523537 -1.548011 1.858807 14 1 0 -1.072205 -1.840389 -1.157994 15 1 0 -3.458494 -1.738097 -1.359511 16 1 0 -3.537654 -2.131860 0.368236 17 1 0 -3.505911 -0.450063 -0.138545 18 6 0 -0.966726 0.429663 -1.088642 19 6 0 -1.522242 1.307591 -0.024899 20 8 0 -0.452349 1.779835 0.743371 21 6 0 0.739096 1.450397 0.101934 22 8 0 1.799582 1.882819 0.497562 23 6 0 0.428580 0.555240 -1.017395 24 1 0 1.140197 0.398349 -1.814534 25 8 0 -2.656561 1.619374 0.218280 26 1 0 -1.530815 0.292610 -2.003424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0803264 0.5991029 0.4525134 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.5458696660 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 9.96D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.012896 -0.000068 -0.014012 Ang= -2.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.104164730 A.U. after 14 cycles NFock= 14 Conv=0.78D-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 0.002925524 -0.000891641 0.000962668 2 6 -0.001936159 0.003274542 -0.003981623 3 6 -0.003388968 -0.003320919 -0.003834228 4 6 -0.000467176 0.000718002 0.002285952 5 6 -0.000763952 -0.002384742 -0.000163948 6 6 -0.001543229 -0.002940600 0.000418648 7 8 -0.000458992 0.002748282 -0.000036066 8 1 0.003246319 0.001996012 -0.000365849 9 1 -0.000229992 -0.000983993 0.000672568 10 1 -0.000572342 -0.000501365 0.000173814 11 1 0.000285160 0.000619098 -0.000198523 12 1 -0.000004486 0.000020505 -0.000135143 13 1 -0.000153493 -0.000293887 0.000308408 14 1 0.001539673 0.002514680 -0.000696446 15 1 -0.000688143 0.000386755 0.000037008 16 1 0.000090321 0.001893581 -0.000528174 17 1 -0.000697454 0.001494622 0.000819513 18 6 0.003699238 -0.005603288 0.003541875 19 6 -0.003194698 0.000821416 0.000991793 20 8 -0.000616681 0.000825432 0.001472993 21 6 0.002351280 -0.000975305 0.000378232 22 8 -0.000805339 0.000056945 0.000175167 23 6 -0.000510603 0.001737835 -0.001333648 24 1 -0.000396928 -0.001194852 0.000068268 25 8 0.000941519 -0.001432074 -0.000837434 26 1 0.001349601 0.001414957 -0.000195824 ------------------------------------------------------------------- Cartesian Forces: Max 0.005603288 RMS 0.001745904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012385847 RMS 0.002847655 Search for a saddle point. Step number 43 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05342 -0.00478 0.00253 0.01149 0.01387 Eigenvalues --- 0.01447 0.02005 0.02130 0.02245 0.02323 Eigenvalues --- 0.02568 0.03089 0.03591 0.04185 0.04766 Eigenvalues --- 0.05357 0.05789 0.05992 0.06466 0.06849 Eigenvalues --- 0.07131 0.07335 0.07540 0.08485 0.09150 Eigenvalues --- 0.11410 0.12558 0.13689 0.14149 0.15244 Eigenvalues --- 0.15668 0.15855 0.15996 0.16039 0.16114 Eigenvalues --- 0.16979 0.18106 0.19674 0.20365 0.22385 Eigenvalues --- 0.24254 0.24949 0.25507 0.25647 0.27542 Eigenvalues --- 0.32055 0.32484 0.33196 0.33433 0.33758 Eigenvalues --- 0.34345 0.34438 0.34447 0.34916 0.34955 Eigenvalues --- 0.34965 0.35187 0.35398 0.35641 0.35821 Eigenvalues --- 0.38838 0.41070 0.42934 0.44398 0.46261 Eigenvalues --- 0.46802 0.48197 0.51411 0.53742 0.58542 Eigenvalues --- 1.03201 1.03395 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 -0.61174 0.26578 -0.21261 0.19034 -0.18539 D61 D50 D19 D46 D10 1 -0.18040 -0.16630 -0.15721 0.15013 0.13639 RFO step: Lambda0=6.386618503D-04 Lambda=-7.21838704D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11289383 RMS(Int)= 0.01782949 Iteration 2 RMS(Cart)= 0.02356885 RMS(Int)= 0.00085823 Iteration 3 RMS(Cart)= 0.00088775 RMS(Int)= 0.00008890 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00008890 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86354 -0.00138 0.00000 -0.00790 -0.00790 2.85563 R2 2.06491 0.00072 0.00000 0.00119 0.00119 2.06610 R3 2.06894 0.00114 0.00000 0.00697 0.00697 2.07591 R4 2.07505 -0.00170 0.00000 -0.00623 -0.00623 2.06882 R5 2.65078 0.00143 0.00000 0.00464 0.00464 2.65542 R6 2.05265 -0.00013 0.00000 0.00068 0.00068 2.05333 R7 2.63581 0.00723 0.00000 0.00463 0.00463 2.64044 R8 2.05832 -0.00022 0.00000 -0.00053 -0.00053 2.05779 R9 2.63046 0.00004 0.00000 0.00391 0.00391 2.63437 R10 2.05888 -0.00007 0.00000 -0.00034 -0.00034 2.05853 R11 2.86559 0.00083 0.00000 0.00162 0.00162 2.86720 R12 2.05185 0.00018 0.00000 0.00133 0.00133 2.05318 R13 4.39031 -0.00012 0.00000 -0.12242 -0.12242 4.26788 R14 2.68603 -0.00475 0.00000 -0.00703 -0.00703 2.67900 R15 2.07714 -0.00058 0.00000 -0.00075 -0.00075 2.07639 R16 2.07930 -0.00025 0.00000 -0.00107 -0.00107 2.07823 R17 1.85040 -0.00139 0.00000 -0.00196 -0.00196 1.84844 R18 2.80986 -0.00039 0.00000 -0.00290 -0.00290 2.80695 R19 2.65082 -0.00289 0.00000 0.00440 0.00446 2.65529 R20 2.04737 -0.00053 0.00000 -0.00203 -0.00203 2.04534 R21 2.64422 -0.00046 0.00000 -0.00748 -0.00755 2.63666 R22 2.27005 0.00141 0.00000 0.00365 0.00365 2.27370 R23 2.63175 -0.00277 0.00000 0.00234 0.00232 2.63407 R24 2.28972 -0.00003 0.00000 -0.00001 -0.00001 2.28971 R25 2.77128 0.00112 0.00000 -0.00011 -0.00006 2.77122 R26 2.04094 -0.00004 0.00000 0.00041 0.00041 2.04135 A1 1.95129 -0.00086 0.00000 -0.00768 -0.00771 1.94358 A2 1.92695 0.00040 0.00000 0.00257 0.00256 1.92951 A3 1.94307 -0.00002 0.00000 -0.00610 -0.00613 1.93694 A4 1.89128 -0.00042 0.00000 -0.00722 -0.00724 1.88405 A5 1.88966 0.00008 0.00000 0.00226 0.00221 1.89187 A6 1.85833 0.00088 0.00000 0.01728 0.01727 1.87560 A7 2.12203 -0.00111 0.00000 -0.00685 -0.00687 2.11516 A8 2.02220 -0.00043 0.00000 -0.00035 -0.00038 2.02182 A9 2.03753 0.00036 0.00000 0.00169 0.00166 2.03919 A10 2.13714 0.00857 0.00000 0.01703 0.01691 2.15405 A11 2.06079 -0.00280 0.00000 -0.00370 -0.00381 2.05698 A12 2.06439 -0.00441 0.00000 -0.00809 -0.00821 2.05617 A13 2.15691 0.00274 0.00000 -0.00953 -0.00953 2.14738 A14 2.05744 0.00012 0.00000 0.00455 0.00455 2.06199 A15 2.05538 -0.00238 0.00000 0.00553 0.00553 2.06090 A16 2.12277 0.00352 0.00000 0.01196 0.01182 2.13459 A17 2.08401 -0.00303 0.00000 -0.01910 -0.01922 2.06478 A18 1.75866 0.00263 0.00000 -0.01432 -0.01424 1.74442 A19 2.00798 -0.00070 0.00000 -0.00774 -0.00819 1.99979 A20 1.88130 -0.00806 0.00000 0.00114 0.00121 1.88251 A21 1.39696 0.00533 0.00000 0.05036 0.05046 1.44742 A22 1.99073 0.00071 0.00000 0.00002 0.00002 1.99075 A23 1.88408 0.00061 0.00000 -0.00021 -0.00022 1.88387 A24 1.90964 0.00033 0.00000 0.00002 0.00002 1.90965 A25 1.85152 -0.00092 0.00000 0.00349 0.00349 1.85502 A26 1.94944 -0.00070 0.00000 -0.00226 -0.00226 1.94718 A27 1.87278 -0.00007 0.00000 -0.00095 -0.00095 1.87182 A28 1.87557 -0.00631 0.00000 -0.02816 -0.02816 1.84740 A29 1.85712 0.00029 0.00000 -0.00006 -0.00001 1.85711 A30 2.07627 -0.00049 0.00000 -0.00781 -0.00792 2.06834 A31 2.17986 0.00027 0.00000 -0.00109 -0.00116 2.17870 A32 1.88221 0.00007 0.00000 -0.00044 -0.00049 1.88171 A33 2.27951 0.00141 0.00000 0.00384 0.00382 2.28332 A34 2.12147 -0.00148 0.00000 -0.00339 -0.00341 2.11805 A35 1.89802 -0.00048 0.00000 0.00196 0.00191 1.89994 A36 2.11059 0.00041 0.00000 -0.00049 -0.00052 2.11007 A37 1.89104 0.00061 0.00000 -0.00297 -0.00293 1.88811 A38 2.28152 -0.00101 0.00000 0.00352 0.00349 2.28500 A39 1.90369 0.00104 0.00000 -0.01458 -0.01466 1.88904 A40 1.66666 -0.00062 0.00000 -0.00823 -0.00825 1.65840 A41 1.51476 -0.00038 0.00000 0.04905 0.04912 1.56388 A42 1.87971 -0.00056 0.00000 -0.00175 -0.00188 1.87783 A43 2.22044 0.00201 0.00000 0.00868 0.00835 2.22879 A44 2.10890 -0.00158 0.00000 -0.02102 -0.02122 2.08768 D1 -2.74861 0.00105 0.00000 -0.27202 -0.27202 -3.02063 D2 -0.09120 -0.00145 0.00000 -0.28372 -0.28370 -0.37491 D3 -0.64168 0.00022 0.00000 -0.28456 -0.28456 -0.92624 D4 2.01573 -0.00228 0.00000 -0.29625 -0.29624 1.71949 D5 1.41851 0.00156 0.00000 -0.26525 -0.26527 1.15324 D6 -2.20727 -0.00094 0.00000 -0.27695 -0.27696 -2.48423 D7 -3.04923 -0.00548 0.00000 -0.03704 -0.03707 -3.08630 D8 -0.12964 0.00106 0.00000 -0.01072 -0.01070 -0.14034 D9 0.58056 -0.00275 0.00000 -0.02469 -0.02471 0.55584 D10 -2.78304 0.00379 0.00000 0.00163 0.00166 -2.78138 D11 -0.06051 0.00770 0.00000 0.03238 0.03237 -0.02814 D12 2.90136 0.01058 0.00000 0.03663 0.03661 2.93797 D13 -2.97966 0.00095 0.00000 0.00547 0.00548 -2.97418 D14 -0.01780 0.00383 0.00000 0.00971 0.00972 -0.00808 D15 3.04183 0.00600 0.00000 0.04135 0.04128 3.08312 D16 -0.50797 0.00520 0.00000 -0.00296 -0.00286 -0.51083 D17 0.96773 0.01239 0.00000 0.04479 0.04476 1.01249 D18 0.07977 0.00289 0.00000 0.03721 0.03714 0.11691 D19 2.81315 0.00209 0.00000 -0.00710 -0.00700 2.80615 D20 -1.99433 0.00928 0.00000 0.04065 0.04062 -1.95372 D21 -2.43119 -0.00027 0.00000 -0.06978 -0.06980 -2.50099 D22 1.79916 0.00003 0.00000 -0.07401 -0.07403 1.72513 D23 -0.23353 -0.00040 0.00000 -0.07277 -0.07278 -0.30632 D24 1.10207 0.00107 0.00000 -0.02451 -0.02452 1.07755 D25 -0.95077 0.00137 0.00000 -0.02874 -0.02875 -0.97951 D26 -2.98346 0.00094 0.00000 -0.02750 -0.02750 -3.01097 D27 -0.41817 -0.00118 0.00000 -0.08030 -0.08028 -0.49845 D28 -2.47100 -0.00088 0.00000 -0.08453 -0.08451 -2.55551 D29 1.77949 -0.00131 0.00000 -0.08329 -0.08327 1.69622 D30 -0.80932 0.00482 0.00000 0.06643 0.06637 -0.74295 D31 1.12591 0.00420 0.00000 0.05776 0.05777 1.18368 D32 -3.05096 0.00259 0.00000 0.04056 0.04064 -3.01033 D33 -3.05086 0.00326 0.00000 0.05999 0.06001 -2.99085 D34 -1.11563 0.00264 0.00000 0.05132 0.05141 -1.06422 D35 0.99068 0.00103 0.00000 0.03412 0.03428 1.02496 D36 1.25535 0.00211 0.00000 0.05439 0.05423 1.30958 D37 -3.09261 0.00148 0.00000 0.04573 0.04563 -3.04698 D38 -0.98630 -0.00012 0.00000 0.02853 0.02850 -0.95780 D39 1.30691 0.00057 0.00000 0.10097 0.10097 1.40788 D40 -2.90482 0.00112 0.00000 0.10304 0.10305 -2.80177 D41 -0.86968 0.00013 0.00000 0.10278 0.10278 -0.76690 D42 -0.13212 -0.00073 0.00000 -0.01160 -0.01156 -0.14368 D43 3.00923 -0.00008 0.00000 0.00361 0.00363 3.01287 D44 -2.70865 -0.00095 0.00000 0.00159 0.00161 -2.70703 D45 0.43271 -0.00031 0.00000 0.01680 0.01681 0.44952 D46 1.82755 0.00019 0.00000 -0.01416 -0.01414 1.81341 D47 0.03837 0.00072 0.00000 0.00178 0.00177 0.04014 D48 -2.69547 0.00155 0.00000 0.04417 0.04444 -2.65103 D49 -1.92204 0.00012 0.00000 -0.03112 -0.03116 -1.95320 D50 2.57196 0.00064 0.00000 -0.01517 -0.01525 2.55671 D51 -0.16188 0.00148 0.00000 0.02722 0.02742 -0.13446 D52 0.17718 0.00042 0.00000 0.01730 0.01725 0.19443 D53 -2.96420 -0.00015 0.00000 0.00375 0.00379 -2.96042 D54 2.99629 -0.00063 0.00000 -0.02185 -0.02174 2.97456 D55 -0.15397 -0.00000 0.00000 -0.01606 -0.01602 -0.16999 D56 -1.88696 -0.00116 0.00000 0.02750 0.02748 -1.85948 D57 0.06855 -0.00041 0.00000 0.00826 0.00820 0.07675 D58 2.83357 -0.00020 0.00000 -0.02298 -0.02261 2.81095 D59 1.24482 -0.00044 0.00000 0.03402 0.03393 1.27876 D60 -3.08286 0.00031 0.00000 0.01478 0.01466 -3.06819 D61 -0.31784 0.00052 0.00000 -0.01646 -0.01615 -0.33399 Item Value Threshold Converged? Maximum Force 0.012386 0.000450 NO RMS Force 0.002848 0.000300 NO Maximum Displacement 0.645249 0.001800 NO RMS Displacement 0.122888 0.001200 NO Predicted change in Energy=-5.201207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098571 0.038127 -0.002160 2 6 0 0.113235 -0.002390 1.508362 3 6 0 1.303518 -0.233300 2.218615 4 6 0 1.360085 -0.343840 3.610349 5 6 0 0.241379 -0.202525 4.430046 6 6 0 0.307445 -0.399132 5.933060 7 8 0 -0.842964 -1.015632 6.486471 8 1 0 -0.735696 -1.974483 6.325590 9 1 0 0.381016 0.592241 6.401116 10 1 0 1.224156 -0.949768 6.189770 11 1 0 -0.565520 0.442649 4.093692 12 1 0 2.281628 -0.712165 4.059493 13 1 0 2.188809 -0.514382 1.650257 14 1 0 -0.646837 0.594043 2.005553 15 1 0 -0.878588 0.347473 -0.382738 16 1 0 0.848018 0.748895 -0.376188 17 1 0 0.338189 -0.943736 -0.422931 18 6 0 -0.984038 -1.775541 2.175075 19 6 0 -0.109924 -2.906215 1.770302 20 8 0 0.432281 -3.462691 2.929226 21 6 0 -0.229339 -2.932667 4.035691 22 8 0 -0.052968 -3.389689 5.143911 23 6 0 -1.075521 -1.826574 3.576281 24 1 0 -1.889355 -1.483158 4.198097 25 8 0 0.164124 -3.337770 0.681114 26 1 0 -1.788673 -1.482069 1.513323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511137 0.000000 3 C 2.541144 1.405188 0.000000 4 C 3.845457 2.467706 1.397262 0.000000 5 C 4.441031 2.931333 2.453470 1.394050 0.000000 6 C 5.954970 4.446692 3.849255 2.550704 1.517257 7 O 6.640726 5.169386 4.840871 3.684672 2.462891 8 H 6.692311 5.274042 4.904830 3.797871 2.772652 9 H 6.433410 4.936024 4.361862 3.102129 2.129852 10 H 6.370470 4.903800 4.036050 2.653119 2.149617 11 H 4.169012 2.709741 2.732421 2.135448 1.086494 12 H 4.671799 3.422569 2.138888 1.089328 2.135336 13 H 2.721184 2.142493 1.088934 2.134907 3.408367 14 H 2.212598 1.086573 2.129267 2.735458 2.702149 15 H 1.093331 2.163880 3.444695 4.629721 4.971892 16 H 1.098525 2.157745 2.811617 4.165184 4.936911 17 H 1.094770 2.160238 2.900749 4.203747 4.910208 18 C 3.033445 2.189196 2.759224 3.099143 3.010136 19 C 3.442999 2.924143 3.056678 3.480296 3.808883 20 O 4.578222 3.754242 3.419502 3.324452 3.594105 21 C 5.023683 3.884749 3.596944 3.067444 2.798351 22 O 6.185058 4.971784 4.512229 3.691304 3.279369 23 C 4.202481 3.002845 3.168850 2.851637 2.258467 24 H 4.889614 3.665749 3.959158 3.493186 2.496767 25 O 3.444974 3.436814 3.646898 4.355956 4.887762 26 H 2.858212 2.409715 3.408594 3.950666 3.776985 6 7 8 9 10 6 C 0.000000 7 O 1.417666 0.000000 8 H 1.929755 0.978154 0.000000 9 H 1.098776 2.022540 2.800146 0.000000 10 H 1.099754 2.089343 2.215740 1.770125 0.000000 11 H 2.203165 2.815840 3.294368 2.498503 3.087930 12 H 2.739643 3.968047 3.979056 3.285879 2.390144 13 H 4.679232 5.729910 5.704679 5.202249 4.661255 14 H 4.162014 4.765307 5.026723 4.514140 4.836491 15 H 6.469420 7.003240 7.100251 6.904143 7.021555 16 H 6.435587 7.284852 7.405320 6.795180 6.792550 17 H 6.379354 7.010002 6.910731 6.994903 6.671791 18 C 4.205339 4.380126 4.162695 5.032811 4.655728 19 C 4.877316 5.133605 4.691520 5.824487 5.013896 20 O 4.292319 4.502038 3.887702 5.338457 4.192016 21 C 3.210443 3.171416 2.533407 4.288676 3.268729 22 O 3.113854 2.839491 1.966034 4.198175 2.945858 23 C 3.082951 3.030003 2.774177 3.993978 3.589934 24 H 3.001855 2.559330 2.469525 3.783537 3.734329 25 O 6.019889 6.333145 5.876081 6.943374 6.096845 26 H 5.010044 5.083713 4.950672 5.735925 5.588349 11 12 13 14 15 11 H 0.000000 12 H 3.072624 0.000000 13 H 3.804288 2.419122 0.000000 14 H 2.095198 3.807986 3.065245 0.000000 15 H 4.488373 5.553666 3.779522 2.412145 0.000000 16 H 4.698052 4.885201 2.738625 2.816249 1.772667 17 H 4.810263 4.891084 2.811983 3.038516 1.774650 18 C 2.962535 3.917445 3.454405 2.399452 3.325765 19 C 4.101292 3.971621 3.319556 3.549003 3.976545 20 O 4.195626 3.501854 3.662469 4.298228 5.215825 21 C 3.392513 3.352037 4.169633 4.090654 5.541062 22 O 4.006556 3.714221 5.049612 5.106084 6.722491 23 C 2.382685 3.570133 4.010894 2.917250 4.520962 24 H 2.339267 4.243906 4.905246 3.265864 5.035565 25 O 5.144865 4.773999 3.606953 4.227405 3.974927 26 H 3.443682 4.862416 4.095794 2.419984 2.787566 16 17 18 19 20 16 H 0.000000 17 H 1.768364 0.000000 18 C 4.029658 3.031471 0.000000 19 C 4.345676 2.976978 1.485375 0.000000 20 O 5.369921 4.194156 2.328343 1.395262 0.000000 21 C 5.846305 4.915002 2.317414 2.268689 1.393892 22 O 6.957812 6.093063 3.505190 3.408553 2.268398 23 C 5.094610 4.332629 1.405117 2.315073 2.317116 24 H 5.779217 5.158181 2.235555 3.329512 3.304328 25 O 4.276264 2.642085 2.447602 1.203193 2.267492 26 H 3.936952 2.926162 1.082349 2.216400 3.295495 21 22 23 24 25 21 C 0.000000 22 O 1.211663 0.000000 23 C 1.466466 2.438526 0.000000 24 H 2.209775 2.811004 1.080239 0.000000 25 O 3.401780 4.468376 3.493197 4.474989 0.000000 26 H 3.301228 4.453410 2.209767 2.686662 2.819506 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.229290 -1.448136 -0.407570 2 6 0 -1.722702 -1.458225 -0.290850 3 6 0 -1.089933 -1.448531 0.963767 4 6 0 0.296776 -1.392723 1.125834 5 6 0 1.187139 -1.374084 0.053322 6 6 0 2.685984 -1.238492 0.246066 7 8 0 3.328508 -0.459113 -0.748674 8 1 0 3.180561 0.473672 -0.494098 9 1 0 3.127440 -2.242737 0.183487 10 1 0 2.891437 -0.854329 1.255852 11 1 0 0.892868 -1.866983 -0.869133 12 1 0 0.690092 -1.195163 2.122281 13 1 0 -1.710923 -1.298947 1.845682 14 1 0 -1.187674 -1.937046 -1.106397 15 1 0 -3.549235 -1.580572 -1.444618 16 1 0 -3.667716 -2.260230 0.188286 17 1 0 -3.644949 -0.506214 -0.035371 18 6 0 -0.946887 0.449200 -1.034100 19 6 0 -1.386415 1.433080 -0.011782 20 8 0 -0.255566 1.856087 0.687505 21 6 0 0.881927 1.407354 0.018414 22 8 0 1.984881 1.794015 0.337967 23 6 0 0.458053 0.470366 -1.027008 24 1 0 1.126249 0.245900 -1.845570 25 8 0 -2.482501 1.847868 0.260647 26 1 0 -1.558639 0.312933 -1.916523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0576885 0.6024211 0.4493853 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 935.5935770518 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.06D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999287 0.019953 0.000319 0.032066 Ang= 4.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.104866624 A.U. after 13 cycles NFock= 13 Conv=0.75D-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 -0.000400657 -0.001900382 0.001378894 2 6 0.006278572 -0.003257400 0.004890899 3 6 0.000595070 0.001863669 0.000171114 4 6 0.001344496 0.003834316 -0.000643585 5 6 -0.002021180 -0.001403572 -0.001373518 6 6 0.000926698 -0.000575257 0.000091585 7 8 0.000414429 0.000591844 0.000115839 8 1 -0.000153988 0.000768804 -0.000711521 9 1 0.000120505 -0.000119363 0.000094963 10 1 -0.000255739 -0.000242945 0.000210072 11 1 -0.000661594 -0.000164005 0.000437194 12 1 -0.000067756 -0.000385038 -0.000558122 13 1 -0.000050483 -0.000708435 -0.000243351 14 1 -0.001131414 -0.000830455 0.000080722 15 1 -0.000246552 -0.000384395 -0.000566933 16 1 -0.001010193 0.000053113 0.000690865 17 1 0.000158434 -0.000713188 -0.000308792 18 6 -0.006389642 -0.000655775 -0.001352942 19 6 0.001974391 0.004228449 -0.005287249 20 8 -0.000380519 -0.001268492 0.003868656 21 6 0.001671112 -0.003392946 -0.000952441 22 8 -0.000028775 0.000431948 -0.000597289 23 6 0.001629200 0.003076574 -0.000181540 24 1 -0.000569897 0.000572696 -0.000751600 25 8 -0.000607298 0.001535850 0.001244185 26 1 -0.001137219 -0.000955615 0.000253896 ------------------------------------------------------------------- Cartesian Forces: Max 0.006389642 RMS 0.001836043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010616599 RMS 0.002613402 Search for a saddle point. Step number 44 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05500 -0.00365 0.00256 0.01142 0.01395 Eigenvalues --- 0.01455 0.02006 0.02130 0.02245 0.02312 Eigenvalues --- 0.02568 0.03125 0.03593 0.04185 0.04772 Eigenvalues --- 0.05377 0.05801 0.06061 0.06478 0.06911 Eigenvalues --- 0.07131 0.07334 0.07552 0.08506 0.09205 Eigenvalues --- 0.11647 0.12562 0.13660 0.14151 0.15231 Eigenvalues --- 0.15673 0.15859 0.16002 0.16039 0.16116 Eigenvalues --- 0.17010 0.18312 0.19674 0.20391 0.22385 Eigenvalues --- 0.24420 0.24956 0.25649 0.26041 0.27668 Eigenvalues --- 0.32071 0.32486 0.33329 0.33461 0.33771 Eigenvalues --- 0.34347 0.34439 0.34448 0.34917 0.34955 Eigenvalues --- 0.34967 0.35211 0.35424 0.35654 0.35827 Eigenvalues --- 0.38880 0.41093 0.42982 0.44426 0.46288 Eigenvalues --- 0.46954 0.48560 0.51444 0.53743 0.58745 Eigenvalues --- 1.03203 1.03400 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 0.61135 -0.26434 0.21708 -0.18926 0.18153 D61 D50 D19 D46 D10 1 0.17705 0.16687 0.15762 -0.14436 -0.13191 RFO step: Lambda0=2.389480645D-04 Lambda=-6.16199674D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09883463 RMS(Int)= 0.02114969 Iteration 2 RMS(Cart)= 0.03018530 RMS(Int)= 0.00141111 Iteration 3 RMS(Cart)= 0.00147716 RMS(Int)= 0.00021752 Iteration 4 RMS(Cart)= 0.00000303 RMS(Int)= 0.00021751 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85563 -0.00126 0.00000 -0.00871 -0.00871 2.84692 R2 2.06610 0.00031 0.00000 0.00028 0.00028 2.06638 R3 2.07591 -0.00089 0.00000 -0.00250 -0.00250 2.07341 R4 2.06882 0.00079 0.00000 0.00249 0.00249 2.07131 R5 2.65542 -0.00737 0.00000 -0.02307 -0.02307 2.63235 R6 2.05333 0.00037 0.00000 0.00013 0.00013 2.05346 R7 2.64044 -0.00671 0.00000 -0.00205 -0.00205 2.63839 R8 2.05779 0.00027 0.00000 0.00122 0.00122 2.05901 R9 2.63437 0.00176 0.00000 -0.00123 -0.00123 2.63314 R10 2.05853 -0.00016 0.00000 -0.00033 -0.00033 2.05820 R11 2.86720 -0.00021 0.00000 -0.00207 -0.00207 2.86513 R12 2.05318 0.00026 0.00000 0.00030 0.00030 2.05348 R13 4.26788 0.00109 0.00000 0.07686 0.07686 4.34474 R14 2.67900 -0.00104 0.00000 -0.00865 -0.00865 2.67035 R15 2.07639 -0.00006 0.00000 -0.00081 -0.00081 2.07558 R16 2.07823 -0.00004 0.00000 -0.00130 -0.00130 2.07694 R17 1.84844 -0.00065 0.00000 -0.00363 -0.00363 1.84481 R18 2.80695 -0.00218 0.00000 -0.00754 -0.00747 2.79948 R19 2.65529 0.00031 0.00000 -0.01402 -0.01398 2.64131 R20 2.04534 0.00043 0.00000 0.00154 0.00154 2.04688 R21 2.63666 0.00450 0.00000 0.01290 0.01290 2.64956 R22 2.27370 -0.00182 0.00000 -0.00069 -0.00069 2.27302 R23 2.63407 0.00008 0.00000 -0.00068 -0.00076 2.63332 R24 2.28971 -0.00071 0.00000 -0.00092 -0.00092 2.28879 R25 2.77122 0.00172 0.00000 0.00396 0.00392 2.77514 R26 2.04135 0.00018 0.00000 0.00045 0.00045 2.04180 A1 1.94358 0.00070 0.00000 0.00757 0.00757 1.95115 A2 1.92951 -0.00065 0.00000 -0.00701 -0.00700 1.92251 A3 1.93694 0.00003 0.00000 -0.00443 -0.00442 1.93252 A4 1.88405 -0.00014 0.00000 -0.00888 -0.00888 1.87517 A5 1.89187 -0.00040 0.00000 -0.00349 -0.00348 1.88839 A6 1.87560 0.00045 0.00000 0.01649 0.01650 1.89210 A7 2.11516 0.00111 0.00000 0.00987 0.00954 2.12470 A8 2.02182 -0.00019 0.00000 0.00297 0.00262 2.02444 A9 2.03919 0.00011 0.00000 0.00729 0.00695 2.04614 A10 2.15405 -0.00734 0.00000 -0.01596 -0.01616 2.13789 A11 2.05698 0.00269 0.00000 0.00568 0.00548 2.06246 A12 2.05617 0.00361 0.00000 0.00427 0.00407 2.06024 A13 2.14738 0.00123 0.00000 0.01709 0.01674 2.16412 A14 2.06199 -0.00242 0.00000 -0.01671 -0.01705 2.04494 A15 2.06090 0.00068 0.00000 -0.00798 -0.00835 2.05255 A16 2.13459 -0.00529 0.00000 -0.02692 -0.02686 2.10773 A17 2.06478 0.00411 0.00000 0.02558 0.02579 2.09057 A18 1.74442 0.00029 0.00000 0.03437 0.03430 1.77872 A19 1.99979 0.00083 0.00000 0.00455 0.00434 2.00413 A20 1.88251 0.00612 0.00000 -0.00947 -0.00920 1.87331 A21 1.44742 -0.00482 0.00000 -0.02882 -0.02901 1.41841 A22 1.99075 -0.00122 0.00000 -0.01304 -0.01302 1.97773 A23 1.88387 0.00059 0.00000 0.01506 0.01499 1.89886 A24 1.90965 0.00039 0.00000 0.00810 0.00800 1.91766 A25 1.85502 -0.00006 0.00000 -0.00643 -0.00636 1.84866 A26 1.94718 0.00051 0.00000 -0.00570 -0.00569 1.94149 A27 1.87182 -0.00017 0.00000 0.00332 0.00317 1.87499 A28 1.84740 -0.00059 0.00000 -0.03132 -0.03132 1.81608 A29 1.85711 0.00106 0.00000 0.00799 0.00679 1.86389 A30 2.06834 0.00028 0.00000 0.02134 0.02027 2.08861 A31 2.17870 -0.00050 0.00000 0.01890 0.01774 2.19644 A32 1.88171 -0.00091 0.00000 -0.00186 -0.00205 1.87966 A33 2.28332 -0.00056 0.00000 -0.00147 -0.00143 2.28189 A34 2.11805 0.00149 0.00000 0.00354 0.00358 2.12164 A35 1.89994 0.00075 0.00000 0.00243 0.00201 1.90195 A36 2.11007 0.00081 0.00000 0.00935 0.00950 2.11957 A37 1.88811 -0.00144 0.00000 -0.00506 -0.00536 1.88275 A38 2.28500 0.00062 0.00000 -0.00429 -0.00414 2.28086 A39 1.88904 0.00071 0.00000 0.02522 0.02526 1.91430 A40 1.65840 -0.00038 0.00000 -0.01049 -0.01041 1.64799 A41 1.56388 0.00082 0.00000 -0.00844 -0.00828 1.55560 A42 1.87783 0.00075 0.00000 0.00420 0.00412 1.88195 A43 2.22879 -0.00302 0.00000 -0.01874 -0.01863 2.21016 A44 2.08768 0.00184 0.00000 0.01248 0.01242 2.10010 D1 -3.02063 -0.00146 0.00000 -0.30398 -0.30399 2.95857 D2 -0.37491 0.00079 0.00000 -0.25870 -0.25870 -0.63361 D3 -0.92624 -0.00161 0.00000 -0.31487 -0.31488 -1.24112 D4 1.71949 0.00064 0.00000 -0.26959 -0.26959 1.44990 D5 1.15324 -0.00145 0.00000 -0.30166 -0.30167 0.85157 D6 -2.48423 0.00080 0.00000 -0.25638 -0.25638 -2.74060 D7 -3.08630 0.00501 0.00000 0.04565 0.04571 -3.04059 D8 -0.14034 -0.00088 0.00000 0.00986 0.00992 -0.13042 D9 0.55584 0.00282 0.00000 0.00110 0.00104 0.55688 D10 -2.78138 -0.00307 0.00000 -0.03470 -0.03476 -2.81614 D11 -0.02814 -0.00540 0.00000 0.01566 0.01560 -0.01254 D12 2.93797 -0.00876 0.00000 -0.03649 -0.03639 2.90158 D13 -2.97418 0.00059 0.00000 0.05129 0.05120 -2.92298 D14 -0.00808 -0.00277 0.00000 -0.00085 -0.00079 -0.00887 D15 3.08312 -0.00529 0.00000 -0.05727 -0.05738 3.02573 D16 -0.51083 -0.00586 0.00000 -0.04738 -0.04755 -0.55838 D17 1.01249 -0.01062 0.00000 -0.05832 -0.05812 0.95437 D18 0.11691 -0.00164 0.00000 -0.00432 -0.00437 0.11253 D19 2.80615 -0.00221 0.00000 0.00557 0.00545 2.81160 D20 -1.95372 -0.00697 0.00000 -0.00537 -0.00512 -1.95883 D21 -2.50099 -0.00116 0.00000 -0.06721 -0.06722 -2.56821 D22 1.72513 -0.00075 0.00000 -0.06150 -0.06144 1.66369 D23 -0.30632 -0.00108 0.00000 -0.07813 -0.07819 -0.38450 D24 1.07755 -0.00147 0.00000 -0.08218 -0.08224 0.99531 D25 -0.97951 -0.00105 0.00000 -0.07647 -0.07646 -1.05598 D26 -3.01097 -0.00139 0.00000 -0.09310 -0.09321 -3.10417 D27 -0.49845 0.00098 0.00000 -0.04626 -0.04622 -0.54467 D28 -2.55551 0.00139 0.00000 -0.04056 -0.04044 -2.59595 D29 1.69622 0.00106 0.00000 -0.05719 -0.05718 1.63904 D30 -0.74295 -0.00611 0.00000 -0.02544 -0.02528 -0.76823 D31 1.18368 -0.00529 0.00000 -0.01950 -0.01949 1.16419 D32 -3.01033 -0.00337 0.00000 -0.00823 -0.00812 -3.01845 D33 -2.99085 -0.00312 0.00000 -0.00877 -0.00863 -2.99948 D34 -1.06422 -0.00230 0.00000 -0.00283 -0.00284 -1.06706 D35 1.02496 -0.00038 0.00000 0.00844 0.00853 1.03349 D36 1.30958 -0.00259 0.00000 -0.00493 -0.00503 1.30455 D37 -3.04698 -0.00177 0.00000 0.00101 0.00076 -3.04622 D38 -0.95780 0.00015 0.00000 0.01228 0.01213 -0.94567 D39 1.40788 -0.00046 0.00000 0.00658 0.00658 1.41446 D40 -2.80177 -0.00047 0.00000 0.01337 0.01340 -2.78837 D41 -0.76690 -0.00044 0.00000 0.01058 0.01054 -0.75636 D42 -0.14368 0.00225 0.00000 0.06252 0.06255 -0.08113 D43 3.01287 0.00089 0.00000 0.04606 0.04622 3.05909 D44 -2.70703 0.00123 0.00000 -0.01195 -0.01222 -2.71926 D45 0.44952 -0.00013 0.00000 -0.02841 -0.02856 0.42096 D46 1.81341 -0.00197 0.00000 -0.05730 -0.05739 1.75601 D47 0.04014 -0.00213 0.00000 -0.05707 -0.05737 -0.01723 D48 -2.65103 -0.00183 0.00000 -0.05671 -0.05696 -2.70799 D49 -1.95320 -0.00047 0.00000 0.02390 0.02408 -1.92913 D50 2.55671 -0.00063 0.00000 0.02413 0.02410 2.58082 D51 -0.13446 -0.00033 0.00000 0.02449 0.02451 -0.10994 D52 0.19443 -0.00116 0.00000 -0.04212 -0.04203 0.15240 D53 -2.96042 0.00002 0.00000 -0.02757 -0.02755 -2.98797 D54 2.97456 0.00052 0.00000 0.00785 0.00789 2.98244 D55 -0.16999 -0.00008 0.00000 0.00671 0.00683 -0.16316 D56 -1.85948 0.00079 0.00000 0.00987 0.00976 -1.84972 D57 0.07675 0.00158 0.00000 0.03386 0.03380 0.11056 D58 2.81095 -0.00015 0.00000 0.02423 0.02412 2.83508 D59 1.27876 0.00011 0.00000 0.00861 0.00861 1.28737 D60 -3.06819 0.00089 0.00000 0.03261 0.03265 -3.03555 D61 -0.33399 -0.00083 0.00000 0.02297 0.02297 -0.31102 Item Value Threshold Converged? Maximum Force 0.010617 0.000450 NO RMS Force 0.002613 0.000300 NO Maximum Displacement 0.845060 0.001800 NO RMS Displacement 0.120743 0.001200 NO Predicted change in Energy=-4.629114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136892 -0.072414 0.022050 2 6 0 0.166317 -0.025808 1.527569 3 6 0 1.348447 -0.201723 2.243123 4 6 0 1.377044 -0.279314 3.636848 5 6 0 0.247511 -0.176175 4.446216 6 6 0 0.338973 -0.419265 5.939967 7 8 0 -0.830912 -0.993984 6.485754 8 1 0 -0.744384 -1.945099 6.283468 9 1 0 0.465940 0.545960 6.448483 10 1 0 1.224890 -1.029312 6.165673 11 1 0 -0.583061 0.452203 4.136198 12 1 0 2.295310 -0.643041 4.095919 13 1 0 2.242090 -0.498799 1.695097 14 1 0 -0.620039 0.555439 2.001473 15 1 0 -0.886059 -0.099713 -0.363339 16 1 0 0.621047 0.820296 -0.393295 17 1 0 0.666213 -0.957579 -0.349048 18 6 0 -1.087346 -1.743076 2.173074 19 6 0 -0.170559 -2.812398 1.714092 20 8 0 0.397055 -3.404331 2.851317 21 6 0 -0.247791 -2.915935 3.985981 22 8 0 -0.049815 -3.395012 5.080620 23 6 0 -1.115392 -1.806856 3.569056 24 1 0 -1.911882 -1.465027 4.214180 25 8 0 0.107015 -3.185921 0.604935 26 1 0 -1.904473 -1.427413 1.535968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506527 0.000000 3 C 2.533328 1.392981 0.000000 4 C 3.827212 2.445237 1.396177 0.000000 5 C 4.426765 2.923645 2.462993 1.393398 0.000000 6 C 5.931516 4.433269 3.838362 2.530125 1.516163 7 O 6.600409 5.149314 4.834998 3.674518 2.447759 8 H 6.594615 5.208803 4.872750 3.778874 2.736502 9 H 6.464495 4.963072 4.361525 3.068628 2.139687 10 H 6.312170 4.862058 4.010807 2.642083 2.153984 11 H 4.209485 2.755904 2.782459 2.150925 1.086655 12 H 4.645513 3.392641 2.127009 1.089154 2.129356 13 H 2.722636 2.135560 1.089579 2.137025 3.413369 14 H 2.210263 1.086642 2.122882 2.712859 2.695305 15 H 1.093481 2.165293 3.434686 4.599499 4.941928 16 H 1.097200 2.147647 2.919646 4.245318 4.955133 17 H 1.096089 2.154016 2.784979 4.105203 4.876521 18 C 2.986097 2.222017 2.883360 3.218455 3.066627 19 C 3.234972 2.813069 3.066411 3.536747 3.819549 20 O 4.378825 3.635927 3.395842 3.367962 3.603757 21 C 4.893500 3.816819 3.598955 3.116689 2.821955 22 O 6.055052 4.901268 4.494844 3.718599 3.294205 23 C 4.142192 2.997095 3.225687 2.924075 2.299138 24 H 4.869373 3.688921 4.013820 3.543481 2.525462 25 O 3.167739 3.292580 3.623568 4.387919 4.881982 26 H 2.880129 2.500548 3.547376 4.062042 3.829644 6 7 8 9 10 6 C 0.000000 7 O 1.413088 0.000000 8 H 1.902584 0.976231 0.000000 9 H 1.098348 2.013615 2.774435 0.000000 10 H 1.099067 2.080871 2.174989 1.771290 0.000000 11 H 2.205263 2.770072 3.222398 2.540837 3.095536 12 H 2.697748 3.950663 3.964904 3.208563 2.361967 13 H 4.652644 5.713050 5.662504 5.180821 4.615429 14 H 4.169111 4.749100 4.960205 4.577699 4.822422 15 H 6.429190 6.907448 6.899679 6.974648 6.924468 16 H 6.459588 7.260930 7.354656 6.849032 6.841471 17 H 6.320489 6.996944 6.852390 6.964708 6.539025 18 C 4.239853 4.384759 4.129622 5.092299 4.668698 19 C 4.883106 5.148927 4.686222 5.839362 4.994321 20 O 4.295783 4.530653 3.900244 5.343141 4.160647 21 C 3.224239 3.206679 2.543143 4.307905 3.237158 22 O 3.121651 2.889542 2.007864 4.203370 2.898060 23 C 3.108345 3.041187 2.743135 4.040724 3.581049 24 H 3.022964 2.559380 2.423938 3.832782 3.719880 25 O 6.014213 6.345733 5.874543 6.942824 6.068147 26 H 5.044266 5.083382 4.914526 5.800505 5.602282 11 12 13 14 15 11 H 0.000000 12 H 3.079968 0.000000 13 H 3.852902 2.405740 0.000000 14 H 2.137539 3.784484 3.065464 0.000000 15 H 4.543375 5.504662 3.765866 2.468265 0.000000 16 H 4.701241 5.009746 2.954517 2.710232 1.765979 17 H 4.864730 4.744536 2.621525 3.077112 1.773609 18 C 2.987877 4.043486 3.586339 2.351806 3.028951 19 C 4.085875 4.057058 3.342749 3.409831 3.490891 20 O 4.181435 3.574512 3.630856 4.175703 4.785488 21 C 3.388115 3.412550 4.158149 4.015878 5.220639 22 O 3.997168 3.747345 5.010254 5.041068 6.418333 23 C 2.389220 3.642107 4.061455 2.878042 4.293095 24 H 2.334013 4.288369 4.953267 3.263006 4.885701 25 O 5.116831 4.841678 3.601058 4.059150 3.383552 26 H 3.469911 4.980640 4.252250 2.407939 2.531269 16 17 18 19 20 16 H 0.000000 17 H 1.778999 0.000000 18 C 4.009455 3.170658 0.000000 19 C 4.273661 2.897772 1.481423 0.000000 20 O 5.331524 4.037496 2.328783 1.402088 0.000000 21 C 5.821714 4.843866 2.316697 2.275558 1.393492 22 O 6.941371 5.994587 3.501313 3.418703 2.273670 23 C 5.061360 4.387132 1.397720 2.311864 2.313995 24 H 5.732996 5.265655 2.218847 3.331374 3.309000 25 O 4.160584 2.487628 2.442818 1.202828 2.275534 26 H 3.892621 3.222182 1.083163 2.226290 3.306868 21 22 23 24 25 21 C 0.000000 22 O 1.211175 0.000000 23 C 1.468541 2.437729 0.000000 24 H 2.219551 2.818307 1.080476 0.000000 25 O 3.410315 4.483311 3.490288 4.479293 0.000000 26 H 3.311020 4.458224 2.213611 2.678486 2.829355 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.159077 -1.385110 -0.397792 2 6 0 -1.657963 -1.452616 -0.289512 3 6 0 -1.015540 -1.541964 0.943251 4 6 0 0.373709 -1.486831 1.070754 5 6 0 1.250055 -1.353572 -0.004336 6 6 0 2.734917 -1.151340 0.225962 7 8 0 3.348820 -0.344650 -0.758513 8 1 0 3.139183 0.567785 -0.481853 9 1 0 3.237373 -2.126563 0.172620 10 1 0 2.905128 -0.748024 1.234086 11 1 0 0.992392 -1.785791 -0.967464 12 1 0 0.775552 -1.333454 2.071381 13 1 0 -1.617292 -1.437911 1.845610 14 1 0 -1.135928 -1.856456 -1.152752 15 1 0 -3.482081 -1.134894 -1.412071 16 1 0 -3.600546 -2.356552 -0.142346 17 1 0 -3.563774 -0.630357 0.286298 18 6 0 -0.942466 0.486878 -1.104242 19 6 0 -1.458761 1.339244 -0.008101 20 8 0 -0.359433 1.783694 0.740093 21 6 0 0.813367 1.433287 0.074080 22 8 0 1.892798 1.847290 0.435158 23 6 0 0.452491 0.540654 -1.034789 24 1 0 1.145415 0.371033 -1.846276 25 8 0 -2.583628 1.656018 0.276721 26 1 0 -1.528252 0.360590 -2.006544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0827785 0.5995033 0.4546137 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 937.3064485345 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 9.78D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 -0.018524 0.000896 -0.016348 Ang= -2.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.105908507 A.U. after 14 cycles NFock= 14 Conv=0.94D-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 0.001855700 -0.000262101 0.000416467 2 6 -0.003729527 0.003044587 -0.003863573 3 6 -0.001041889 -0.002313840 -0.001646140 4 6 -0.001361397 -0.001944728 0.003110805 5 6 0.003559729 0.001846370 0.000721960 6 6 -0.000087060 0.003359302 0.000160026 7 8 -0.000492271 -0.003351111 0.000212630 8 1 -0.003116317 -0.002055471 0.001408845 9 1 0.001182309 0.000947953 -0.000847226 10 1 0.000596651 0.000377848 -0.000423710 11 1 0.000337445 -0.000312861 -0.000344903 12 1 0.000195421 0.000186315 0.000556097 13 1 -0.000239821 0.000057395 0.000350664 14 1 0.000278222 0.000931725 -0.000442656 15 1 -0.000309284 -0.000331996 -0.000051836 16 1 0.000320356 0.000610986 -0.000571524 17 1 -0.000999654 0.001561705 -0.000548837 18 6 0.003776290 -0.002448260 0.002899143 19 6 -0.002123980 -0.001089245 -0.003257157 20 8 0.000280563 -0.000326578 0.002822616 21 6 0.001966516 -0.000744435 -0.003251022 22 8 0.000048020 0.000814554 -0.000192031 23 6 -0.002929719 0.000377935 -0.000401968 24 1 0.000284310 0.000127547 0.000423006 25 8 0.000280028 -0.000620188 0.002415944 26 1 0.001469361 0.001556590 0.000344381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863573 RMS 0.001683516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006873777 RMS 0.002087935 Search for a saddle point. Step number 45 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05594 -0.00113 0.00277 0.01142 0.01393 Eigenvalues --- 0.01456 0.02007 0.02131 0.02246 0.02315 Eigenvalues --- 0.02570 0.03143 0.03595 0.04187 0.04781 Eigenvalues --- 0.05388 0.05818 0.06086 0.06481 0.06951 Eigenvalues --- 0.07133 0.07334 0.07554 0.08519 0.09253 Eigenvalues --- 0.11728 0.12591 0.13809 0.14160 0.15268 Eigenvalues --- 0.15686 0.15858 0.16001 0.16041 0.16117 Eigenvalues --- 0.17014 0.18389 0.19865 0.20412 0.22389 Eigenvalues --- 0.24470 0.24960 0.25653 0.26359 0.27810 Eigenvalues --- 0.32083 0.32487 0.33381 0.33492 0.33796 Eigenvalues --- 0.34350 0.34439 0.34449 0.34919 0.34955 Eigenvalues --- 0.34969 0.35239 0.35452 0.35666 0.35841 Eigenvalues --- 0.38910 0.41094 0.43172 0.44460 0.46287 Eigenvalues --- 0.46964 0.48897 0.51456 0.53747 0.58839 Eigenvalues --- 1.03203 1.03406 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 -0.61040 0.26422 -0.21431 0.19046 -0.18409 D61 D50 D19 D46 D10 1 -0.17951 -0.16894 -0.15822 0.14794 0.13385 RFO step: Lambda0=2.327419259D-04 Lambda=-2.71511210D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06855241 RMS(Int)= 0.02908723 Iteration 2 RMS(Cart)= 0.03929065 RMS(Int)= 0.00242390 Iteration 3 RMS(Cart)= 0.00250529 RMS(Int)= 0.00005613 Iteration 4 RMS(Cart)= 0.00000740 RMS(Int)= 0.00005584 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84692 0.00069 0.00000 -0.00010 -0.00010 2.84683 R2 2.06638 0.00031 0.00000 0.00089 0.00089 2.06727 R3 2.07341 0.00086 0.00000 0.00645 0.00645 2.07985 R4 2.07131 -0.00156 0.00000 -0.00858 -0.00858 2.06273 R5 2.63235 0.00548 0.00000 0.01299 0.01299 2.64534 R6 2.05346 0.00010 0.00000 0.00108 0.00108 2.05454 R7 2.63839 0.00660 0.00000 0.00795 0.00795 2.64634 R8 2.05901 -0.00039 0.00000 -0.00131 -0.00131 2.05769 R9 2.63314 -0.00262 0.00000 -0.00061 -0.00061 2.63253 R10 2.05820 0.00034 0.00000 0.00102 0.00102 2.05922 R11 2.86513 0.00050 0.00000 0.00232 0.00232 2.86745 R12 2.05348 -0.00034 0.00000 -0.00058 -0.00058 2.05290 R13 4.34474 -0.00083 0.00000 -0.08826 -0.08826 4.25648 R14 2.67035 0.00582 0.00000 0.01873 0.01873 2.68908 R15 2.07558 0.00058 0.00000 0.00221 0.00221 2.07779 R16 2.07694 0.00018 0.00000 0.00065 0.00065 2.07759 R17 1.84481 0.00143 0.00000 0.00338 0.00338 1.84819 R18 2.79948 0.00142 0.00000 -0.00033 -0.00034 2.79914 R19 2.64131 -0.00189 0.00000 0.00282 0.00282 2.64413 R20 2.04688 -0.00086 0.00000 -0.00389 -0.00389 2.04299 R21 2.64956 0.00015 0.00000 0.00323 0.00321 2.65277 R22 2.27302 -0.00197 0.00000 -0.00196 -0.00196 2.27106 R23 2.63332 -0.00314 0.00000 -0.00861 -0.00860 2.62472 R24 2.28879 -0.00049 0.00000 -0.00111 -0.00111 2.28768 R25 2.77514 0.00066 0.00000 0.00718 0.00720 2.78234 R26 2.04180 0.00008 0.00000 0.00155 0.00155 2.04335 A1 1.95115 -0.00048 0.00000 0.00134 0.00131 1.95247 A2 1.92251 0.00018 0.00000 -0.00550 -0.00551 1.91700 A3 1.93252 0.00164 0.00000 0.01231 0.01229 1.94482 A4 1.87517 -0.00002 0.00000 -0.00972 -0.00975 1.86542 A5 1.88839 -0.00069 0.00000 -0.00390 -0.00393 1.88446 A6 1.89210 -0.00070 0.00000 0.00500 0.00499 1.89709 A7 2.12470 -0.00019 0.00000 0.00112 0.00111 2.12581 A8 2.02444 -0.00076 0.00000 -0.00437 -0.00438 2.02005 A9 2.04614 0.00042 0.00000 0.00569 0.00569 2.05183 A10 2.13789 0.00615 0.00000 0.01529 0.01525 2.15314 A11 2.06246 -0.00218 0.00000 -0.00358 -0.00363 2.05883 A12 2.06024 -0.00308 0.00000 -0.00832 -0.00837 2.05187 A13 2.16412 -0.00090 0.00000 -0.01372 -0.01372 2.15040 A14 2.04494 0.00197 0.00000 0.01244 0.01244 2.05738 A15 2.05255 -0.00071 0.00000 0.00145 0.00145 2.05400 A16 2.10773 0.00404 0.00000 0.01314 0.01314 2.12087 A17 2.09057 -0.00282 0.00000 -0.01538 -0.01532 2.07525 A18 1.77872 -0.00111 0.00000 -0.01636 -0.01638 1.76234 A19 2.00413 -0.00086 0.00000 -0.00558 -0.00578 1.99835 A20 1.87331 -0.00377 0.00000 0.00611 0.00618 1.87949 A21 1.41841 0.00331 0.00000 0.02686 0.02686 1.44528 A22 1.97773 0.00144 0.00000 0.01185 0.01188 1.98961 A23 1.89886 -0.00153 0.00000 -0.01670 -0.01688 1.88198 A24 1.91766 -0.00087 0.00000 -0.01402 -0.01412 1.90353 A25 1.84866 0.00090 0.00000 0.02044 0.02049 1.86915 A26 1.94149 -0.00017 0.00000 0.00272 0.00277 1.94427 A27 1.87499 0.00018 0.00000 -0.00444 -0.00473 1.87026 A28 1.81608 0.00687 0.00000 0.05344 0.05344 1.86953 A29 1.86389 0.00030 0.00000 0.00675 0.00669 1.87059 A30 2.08861 -0.00023 0.00000 -0.00071 -0.00069 2.08792 A31 2.19644 -0.00022 0.00000 -0.00319 -0.00319 2.19325 A32 1.87966 -0.00005 0.00000 -0.00171 -0.00178 1.87788 A33 2.28189 0.00176 0.00000 0.01072 0.01073 2.29262 A34 2.12164 -0.00171 0.00000 -0.00900 -0.00899 2.11265 A35 1.90195 -0.00115 0.00000 -0.00432 -0.00435 1.89760 A36 2.11957 -0.00066 0.00000 -0.00511 -0.00511 2.11446 A37 1.88275 0.00230 0.00000 0.01095 0.01094 1.89368 A38 2.28086 -0.00164 0.00000 -0.00586 -0.00586 2.27500 A39 1.91430 0.00000 0.00000 -0.00490 -0.00487 1.90943 A40 1.64799 0.00029 0.00000 0.00660 0.00659 1.65458 A41 1.55560 -0.00100 0.00000 0.01372 0.01371 1.56931 A42 1.88195 -0.00140 0.00000 -0.01259 -0.01262 1.86933 A43 2.21016 0.00214 0.00000 0.00883 0.00876 2.21892 A44 2.10010 -0.00043 0.00000 -0.00376 -0.00385 2.09625 D1 2.95857 0.00054 0.00000 -0.33036 -0.33036 2.62821 D2 -0.63361 -0.00064 0.00000 -0.32311 -0.32311 -0.95672 D3 -1.24112 0.00032 0.00000 -0.34537 -0.34535 -1.58647 D4 1.44990 -0.00087 0.00000 -0.33811 -0.33811 1.11179 D5 0.85157 0.00061 0.00000 -0.33480 -0.33480 0.51677 D6 -2.74060 -0.00057 0.00000 -0.32754 -0.32756 -3.06816 D7 -3.04059 -0.00361 0.00000 -0.02580 -0.02581 -3.06640 D8 -0.13042 0.00042 0.00000 -0.00990 -0.00988 -0.14030 D9 0.55688 -0.00212 0.00000 -0.03068 -0.03070 0.52618 D10 -2.81614 0.00191 0.00000 -0.01477 -0.01477 -2.83091 D11 -0.01254 0.00416 0.00000 0.02593 0.02593 0.01339 D12 2.90158 0.00598 0.00000 0.02720 0.02719 2.92877 D13 -2.92298 0.00003 0.00000 0.00946 0.00947 -2.91351 D14 -0.00887 0.00184 0.00000 0.01073 0.01074 0.00187 D15 3.02573 0.00319 0.00000 0.02447 0.02443 3.05017 D16 -0.55838 0.00392 0.00000 0.00271 0.00271 -0.55567 D17 0.95437 0.00666 0.00000 0.02211 0.02214 0.97651 D18 0.11253 0.00104 0.00000 0.02188 0.02185 0.13438 D19 2.81160 0.00177 0.00000 0.00012 0.00012 2.81172 D20 -1.95883 0.00451 0.00000 0.01952 0.01955 -1.93928 D21 -2.56821 0.00107 0.00000 0.00454 0.00451 -2.56370 D22 1.66369 0.00008 0.00000 -0.01708 -0.01699 1.64670 D23 -0.38450 0.00124 0.00000 0.00600 0.00589 -0.37861 D24 0.99531 0.00093 0.00000 0.02794 0.02791 1.02322 D25 -1.05598 -0.00007 0.00000 0.00632 0.00642 -1.04956 D26 -3.10417 0.00110 0.00000 0.02940 0.02929 -3.07488 D27 -0.54467 -0.00089 0.00000 -0.00382 -0.00381 -0.54848 D28 -2.59595 -0.00188 0.00000 -0.02545 -0.02531 -2.62126 D29 1.63904 -0.00072 0.00000 -0.00236 -0.00243 1.63661 D30 -0.76823 0.00428 0.00000 0.01107 0.01109 -0.75714 D31 1.16419 0.00288 0.00000 -0.00094 -0.00095 1.16323 D32 -3.01845 0.00238 0.00000 -0.00342 -0.00335 -3.02181 D33 -2.99948 0.00211 0.00000 0.00179 0.00186 -2.99762 D34 -1.06706 0.00071 0.00000 -0.01021 -0.01019 -1.07725 D35 1.03349 0.00021 0.00000 -0.01270 -0.01259 1.02090 D36 1.30455 0.00198 0.00000 0.00049 0.00040 1.30496 D37 -3.04622 0.00058 0.00000 -0.01151 -0.01164 -3.05786 D38 -0.94567 0.00008 0.00000 -0.01400 -0.01404 -0.95971 D39 1.41446 0.00012 0.00000 -0.00071 -0.00079 1.41367 D40 -2.78837 -0.00035 0.00000 -0.00115 -0.00107 -2.78944 D41 -0.75636 0.00030 0.00000 0.00674 0.00673 -0.74963 D42 -0.08113 -0.00120 0.00000 -0.01895 -0.01902 -0.10014 D43 3.05909 -0.00047 0.00000 -0.00798 -0.00798 3.05111 D44 -2.71926 -0.00089 0.00000 -0.02300 -0.02304 -2.74229 D45 0.42096 -0.00016 0.00000 -0.01203 -0.01200 0.40896 D46 1.75601 0.00114 0.00000 0.01834 0.01837 1.77438 D47 -0.01723 0.00142 0.00000 0.01825 0.01822 0.00099 D48 -2.70799 0.00098 0.00000 0.03779 0.03789 -2.67010 D49 -1.92913 0.00082 0.00000 0.02393 0.02391 -1.90521 D50 2.58082 0.00109 0.00000 0.02383 0.02377 2.60458 D51 -0.10994 0.00065 0.00000 0.04338 0.04344 -0.06651 D52 0.15240 0.00048 0.00000 0.01198 0.01192 0.16432 D53 -2.98797 -0.00018 0.00000 0.00221 0.00223 -2.98574 D54 2.98244 0.00005 0.00000 0.00333 0.00342 2.98587 D55 -0.16316 0.00020 0.00000 -0.00189 -0.00183 -0.16498 D56 -1.84972 -0.00075 0.00000 -0.00503 -0.00501 -1.85473 D57 0.11056 -0.00093 0.00000 -0.01049 -0.01048 0.10007 D58 2.83508 0.00029 0.00000 -0.02450 -0.02440 2.81068 D59 1.28737 -0.00057 0.00000 -0.01090 -0.01090 1.27647 D60 -3.03555 -0.00076 0.00000 -0.01636 -0.01637 -3.05192 D61 -0.31102 0.00046 0.00000 -0.03037 -0.03028 -0.34131 Item Value Threshold Converged? Maximum Force 0.006874 0.000450 NO RMS Force 0.002088 0.000300 NO Maximum Displacement 0.548851 0.001800 NO RMS Displacement 0.098529 0.001200 NO Predicted change in Energy=-2.174064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128534 -0.015413 0.004085 2 6 0 0.158610 -0.006607 1.510235 3 6 0 1.334284 -0.261485 2.226070 4 6 0 1.382082 -0.347787 3.622974 5 6 0 0.259539 -0.203352 4.435185 6 6 0 0.332728 -0.419685 5.935291 7 8 0 -0.855472 -0.961594 6.500480 8 1 0 -0.834677 -1.926715 6.343530 9 1 0 0.498844 0.558644 6.408813 10 1 0 1.207618 -1.044309 6.165769 11 1 0 -0.539140 0.459332 4.114074 12 1 0 2.288504 -0.746064 4.078173 13 1 0 2.207337 -0.599762 1.670179 14 1 0 -0.603763 0.598872 1.994194 15 1 0 -0.851118 -0.311754 -0.382173 16 1 0 0.330607 0.996239 -0.379412 17 1 0 0.873317 -0.700155 -0.405678 18 6 0 -1.040989 -1.740400 2.183235 19 6 0 -0.159724 -2.846167 1.741950 20 8 0 0.389853 -3.435355 2.891490 21 6 0 -0.250667 -2.915220 4.008788 22 8 0 -0.065682 -3.381725 5.110458 23 6 0 -1.094738 -1.787373 3.580626 24 1 0 -1.898572 -1.440073 4.215005 25 8 0 0.119162 -3.249811 0.644862 26 1 0 -1.833446 -1.396581 1.533172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506476 0.000000 3 C 2.540001 1.399854 0.000000 4 C 3.844243 2.465147 1.400382 0.000000 5 C 4.437018 2.933296 2.457366 1.393073 0.000000 6 C 5.948473 4.447704 3.845317 2.540301 1.517391 7 O 6.638273 5.181014 4.853428 3.696410 2.466500 8 H 6.690995 5.294731 4.942758 3.848176 2.794471 9 H 6.441057 4.942806 4.343490 3.059841 2.129111 10 H 6.339511 4.883773 4.018717 2.642232 2.144990 11 H 4.190845 2.735678 2.755695 2.140961 1.086347 12 H 4.668780 3.417243 2.139073 1.089694 2.130422 13 H 2.727408 2.138854 1.088883 2.134934 3.405336 14 H 2.207745 1.087214 2.133075 2.737274 2.710589 15 H 1.093952 2.166535 3.403152 4.585813 4.944921 16 H 1.100611 2.146171 3.062316 4.350988 4.962300 17 H 1.091549 2.159291 2.707586 4.075910 4.904844 18 C 3.015305 2.213145 2.798384 3.143803 3.020789 19 C 3.334131 2.866728 3.024403 3.486735 3.796547 20 O 4.483458 3.703735 3.377600 3.324555 3.584107 21 C 4.958863 3.856203 3.568257 3.066991 2.792195 22 O 6.119218 4.939974 4.473868 3.676060 3.265550 23 C 4.174671 3.004751 3.172271 2.865108 2.252434 24 H 4.885761 3.688171 3.974455 3.508031 2.497078 25 O 3.297273 3.356903 3.592608 4.345787 4.864891 26 H 2.845189 2.429165 3.435559 3.975785 3.771745 6 7 8 9 10 6 C 0.000000 7 O 1.422998 0.000000 8 H 1.949521 0.978021 0.000000 9 H 1.099520 2.038062 2.821267 0.000000 10 H 1.099413 2.091701 2.231862 1.769431 0.000000 11 H 2.202193 2.795358 3.278877 2.520536 3.085701 12 H 2.716703 3.974747 4.034853 3.215125 2.369667 13 H 4.662378 5.730927 5.731916 5.168704 4.626812 14 H 4.176927 4.775461 5.034743 4.550409 4.835616 15 H 6.428335 6.913264 6.916895 6.978358 6.902939 16 H 6.471501 7.250711 7.422904 6.804395 6.911757 17 H 6.370148 7.124049 7.069194 6.939892 6.588939 18 C 4.208243 4.390849 4.169572 5.050960 4.626160 19 C 4.869747 5.165200 4.740833 5.814298 4.968551 20 O 4.285121 4.549191 3.961319 5.323107 4.136030 21 C 3.206160 3.223503 2.601774 4.288311 3.206161 22 O 3.100446 2.900510 2.056422 4.186994 2.863301 23 C 3.074521 3.043798 2.778612 4.005239 3.540615 24 H 2.996544 2.557419 2.428850 3.815136 3.689244 25 O 6.003654 6.361926 5.927496 6.918932 6.043955 26 H 5.002528 5.081318 4.941470 5.747553 5.552758 11 12 13 14 15 11 H 0.000000 12 H 3.074059 0.000000 13 H 3.825891 2.413799 0.000000 14 H 2.125451 3.810122 3.073108 0.000000 15 H 4.572542 5.471794 3.694489 2.556862 0.000000 16 H 4.608270 5.170981 3.204709 2.581657 1.762762 17 H 4.875203 4.702104 2.469590 3.103002 1.767791 18 C 2.969649 3.957906 3.480791 2.387279 2.942516 19 C 4.086227 3.982736 3.264118 3.482685 3.378338 20 O 4.186446 3.499339 3.582658 4.250576 4.691881 21 C 3.388495 3.340275 4.107581 4.065970 5.139952 22 O 3.996331 3.681646 4.974079 5.083876 6.341185 23 C 2.375066 3.574662 3.995489 2.907231 4.235631 24 H 2.337944 4.246407 4.903137 3.281133 4.848124 25 O 5.121185 4.770997 3.526260 4.141941 3.260125 26 H 3.432303 4.887809 4.120876 2.388828 2.410469 16 17 18 19 20 16 H 0.000000 17 H 1.781286 0.000000 18 C 3.992197 3.383659 0.000000 19 C 4.416411 3.206999 1.481243 0.000000 20 O 5.508297 4.311191 2.328477 1.403787 0.000000 21 C 5.907089 5.065310 2.310293 2.269713 1.388943 22 O 7.032944 6.204861 3.494826 3.412114 2.265880 23 C 5.045990 4.576670 1.399213 2.318626 2.322663 24 H 5.658050 5.438893 2.225698 3.334171 3.312058 25 O 4.372961 2.858868 2.447624 1.201793 2.270471 26 H 3.750559 3.401575 1.081102 2.224013 3.308275 21 22 23 24 25 21 C 0.000000 22 O 1.210588 0.000000 23 C 1.472351 2.437479 0.000000 24 H 2.221300 2.816262 1.081297 0.000000 25 O 3.400695 4.471367 3.497283 4.482446 0.000000 26 H 3.307587 4.456766 2.211442 2.682977 2.834825 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.198591 -1.419720 -0.402352 2 6 0 -1.697843 -1.464474 -0.278971 3 6 0 -1.059520 -1.455509 0.966844 4 6 0 0.331760 -1.408177 1.119060 5 6 0 1.215397 -1.349795 0.043685 6 6 0 2.708941 -1.181871 0.252500 7 8 0 3.355572 -0.432533 -0.769890 8 1 0 3.204796 0.513432 -0.572550 9 1 0 3.163114 -2.183201 0.255692 10 1 0 2.885655 -0.742413 1.244648 11 1 0 0.942923 -1.839460 -0.886979 12 1 0 0.728920 -1.201375 2.112503 13 1 0 -1.669444 -1.280784 1.851791 14 1 0 -1.169012 -1.921224 -1.111889 15 1 0 -3.516931 -0.932348 -1.328560 16 1 0 -3.602163 -2.443423 -0.424836 17 1 0 -3.651635 -0.883312 0.433409 18 6 0 -0.933991 0.454168 -1.074804 19 6 0 -1.424380 1.377935 -0.025873 20 8 0 -0.309376 1.826850 0.699289 21 6 0 0.843959 1.417584 0.042416 22 8 0 1.934419 1.817400 0.383837 23 6 0 0.464205 0.482485 -1.029590 24 1 0 1.147793 0.283983 -1.843535 25 8 0 -2.534479 1.742236 0.255678 26 1 0 -1.532719 0.282741 -1.958500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0778017 0.5987735 0.4528851 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.8550548981 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999887 0.012452 0.000432 0.008383 Ang= 1.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106088033 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 -0.000169671 0.002672942 0.001424401 2 6 0.003521808 -0.003308193 0.001831968 3 6 -0.000143496 0.002383497 0.000839119 4 6 -0.000484615 0.000072653 -0.001218023 5 6 -0.001002436 0.001522631 0.000355086 6 6 -0.000412647 -0.004451906 -0.000512145 7 8 0.000992473 0.003070968 -0.000461037 8 1 0.003716396 0.002198671 -0.001508803 9 1 -0.001932954 -0.001023304 0.001055910 10 1 -0.000478562 -0.000100665 0.000743914 11 1 -0.000484896 -0.000019781 -0.000185191 12 1 0.000039641 -0.000059634 -0.000846509 13 1 -0.000134336 0.000343282 -0.000411052 14 1 -0.000177008 0.000138053 -0.000417720 15 1 -0.000533624 -0.000225068 -0.000087851 16 1 0.000443089 -0.001193111 0.000227282 17 1 0.000487637 -0.000696386 -0.000658145 18 6 -0.002015507 0.000503655 -0.000118898 19 6 0.001412831 -0.000617045 -0.003146094 20 8 -0.001306422 0.001250938 0.001349894 21 6 0.000527486 -0.001436070 0.000972179 22 8 -0.000788295 0.000212532 0.001092112 23 6 0.000583861 -0.001850576 -0.000897423 24 1 0.000515882 0.000226882 -0.000429948 25 8 -0.001125631 0.001209625 0.000967009 26 1 -0.001051007 -0.000824591 0.000039967 ------------------------------------------------------------------- Cartesian Forces: Max 0.004451906 RMS 0.001377653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007724355 RMS 0.001601184 Search for a saddle point. Step number 46 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05558 0.00004 0.00277 0.01143 0.01394 Eigenvalues --- 0.01457 0.02009 0.02132 0.02249 0.02316 Eigenvalues --- 0.02570 0.03143 0.03596 0.04187 0.04780 Eigenvalues --- 0.05393 0.05829 0.06088 0.06484 0.06960 Eigenvalues --- 0.07135 0.07334 0.07558 0.08538 0.09270 Eigenvalues --- 0.11731 0.12607 0.13822 0.14162 0.15271 Eigenvalues --- 0.15689 0.15862 0.15997 0.16040 0.16116 Eigenvalues --- 0.17029 0.18423 0.20077 0.20429 0.22390 Eigenvalues --- 0.24472 0.24960 0.25660 0.26416 0.27865 Eigenvalues --- 0.32094 0.32490 0.33384 0.33493 0.33800 Eigenvalues --- 0.34353 0.34439 0.34449 0.34919 0.34955 Eigenvalues --- 0.34969 0.35241 0.35458 0.35666 0.35844 Eigenvalues --- 0.38965 0.41112 0.43284 0.44473 0.46289 Eigenvalues --- 0.47063 0.48962 0.51541 0.53762 0.58855 Eigenvalues --- 1.03204 1.03411 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 0.60675 -0.26420 0.21420 -0.19307 0.18208 D61 D50 D19 D46 D10 1 0.17746 0.17102 0.15855 -0.14826 -0.13575 RFO step: Lambda0=1.038700678D-04 Lambda=-1.18587591D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03395398 RMS(Int)= 0.00050457 Iteration 2 RMS(Cart)= 0.00060402 RMS(Int)= 0.00002221 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84683 -0.00091 0.00000 -0.00125 -0.00125 2.84557 R2 2.06727 0.00057 0.00000 0.00113 0.00113 2.06840 R3 2.07985 -0.00109 0.00000 -0.00296 -0.00296 2.07690 R4 2.06273 0.00102 0.00000 0.00317 0.00317 2.06589 R5 2.64534 -0.00467 0.00000 -0.00586 -0.00586 2.63949 R6 2.05454 0.00001 0.00000 -0.00047 -0.00047 2.05406 R7 2.64634 -0.00285 0.00000 -0.00613 -0.00613 2.64021 R8 2.05769 -0.00000 0.00000 0.00007 0.00007 2.05777 R9 2.63253 0.00189 0.00000 0.00282 0.00282 2.63535 R10 2.05922 -0.00030 0.00000 -0.00059 -0.00059 2.05863 R11 2.86745 -0.00054 0.00000 0.00197 0.00197 2.86943 R12 2.05290 0.00040 0.00000 0.00097 0.00097 2.05387 R13 4.25648 0.00295 0.00000 -0.00228 -0.00228 4.25420 R14 2.68908 -0.00672 0.00000 -0.01259 -0.01259 2.67648 R15 2.07779 -0.00075 0.00000 -0.00187 -0.00187 2.07592 R16 2.07759 -0.00017 0.00000 -0.00027 -0.00027 2.07732 R17 1.84819 -0.00185 0.00000 -0.00236 -0.00236 1.84583 R18 2.79914 -0.00061 0.00000 -0.00202 -0.00203 2.79711 R19 2.64413 -0.00018 0.00000 0.00143 0.00145 2.64557 R20 2.04299 0.00048 0.00000 0.00170 0.00170 2.04469 R21 2.65277 0.00172 0.00000 0.00368 0.00366 2.65643 R22 2.27106 -0.00155 0.00000 -0.00070 -0.00070 2.27036 R23 2.62472 -0.00008 0.00000 -0.00052 -0.00052 2.62420 R24 2.28768 0.00079 0.00000 0.00072 0.00072 2.28840 R25 2.78234 -0.00031 0.00000 0.00036 0.00038 2.78272 R26 2.04335 -0.00056 0.00000 -0.00141 -0.00141 2.04194 A1 1.95247 -0.00022 0.00000 -0.00131 -0.00131 1.95116 A2 1.91700 0.00022 0.00000 0.00195 0.00195 1.91895 A3 1.94482 0.00032 0.00000 0.00086 0.00086 1.94568 A4 1.86542 0.00024 0.00000 0.00303 0.00303 1.86846 A5 1.88446 -0.00017 0.00000 -0.00064 -0.00064 1.88382 A6 1.89709 -0.00040 0.00000 -0.00396 -0.00396 1.89313 A7 2.12581 -0.00030 0.00000 -0.00183 -0.00188 2.12393 A8 2.02005 -0.00033 0.00000 -0.00235 -0.00240 2.01766 A9 2.05183 0.00045 0.00000 -0.00242 -0.00247 2.04936 A10 2.15314 0.00021 0.00000 -0.00530 -0.00530 2.14783 A11 2.05883 -0.00070 0.00000 -0.00104 -0.00105 2.05778 A12 2.05187 0.00041 0.00000 0.00556 0.00556 2.05743 A13 2.15040 0.00501 0.00000 0.00379 0.00378 2.15418 A14 2.05738 -0.00332 0.00000 -0.00463 -0.00464 2.05274 A15 2.05400 -0.00151 0.00000 0.00226 0.00226 2.05626 A16 2.12087 -0.00314 0.00000 -0.00798 -0.00798 2.11288 A17 2.07525 0.00151 0.00000 0.00132 0.00131 2.07656 A18 1.76234 0.00573 0.00000 0.00955 0.00955 1.77190 A19 1.99835 0.00118 0.00000 0.00395 0.00394 2.00230 A20 1.87949 -0.00309 0.00000 -0.00159 -0.00157 1.87791 A21 1.44528 -0.00128 0.00000 -0.00088 -0.00088 1.44439 A22 1.98961 -0.00130 0.00000 -0.00322 -0.00322 1.98639 A23 1.88198 0.00170 0.00000 0.00837 0.00831 1.89029 A24 1.90353 0.00118 0.00000 0.00916 0.00913 1.91266 A25 1.86915 -0.00105 0.00000 -0.01562 -0.01561 1.85354 A26 1.94427 -0.00026 0.00000 -0.00159 -0.00159 1.94268 A27 1.87026 -0.00017 0.00000 0.00314 0.00304 1.87330 A28 1.86953 -0.00772 0.00000 -0.03204 -0.03204 1.83749 A29 1.87059 0.00014 0.00000 -0.00144 -0.00141 1.86918 A30 2.08792 0.00009 0.00000 -0.00035 -0.00037 2.08754 A31 2.19325 -0.00026 0.00000 -0.00195 -0.00198 2.19128 A32 1.87788 -0.00107 0.00000 -0.00234 -0.00234 1.87554 A33 2.29262 -0.00073 0.00000 -0.00327 -0.00327 2.28935 A34 2.11265 0.00181 0.00000 0.00565 0.00565 2.11829 A35 1.89760 0.00114 0.00000 0.00482 0.00482 1.90241 A36 2.11446 0.00194 0.00000 0.00612 0.00610 2.12056 A37 1.89368 -0.00144 0.00000 -0.00632 -0.00628 1.88740 A38 2.27500 -0.00050 0.00000 0.00021 0.00019 2.27519 A39 1.90943 0.00208 0.00000 0.00570 0.00562 1.91505 A40 1.65458 -0.00052 0.00000 0.01375 0.01369 1.66827 A41 1.56931 -0.00085 0.00000 -0.00620 -0.00616 1.56315 A42 1.86933 0.00120 0.00000 0.00485 0.00480 1.87412 A43 2.21892 -0.00122 0.00000 -0.00652 -0.00653 2.21239 A44 2.09625 -0.00030 0.00000 -0.00376 -0.00377 2.09248 D1 2.62821 0.00026 0.00000 0.05930 0.05929 2.68750 D2 -0.95672 -0.00006 0.00000 0.04252 0.04252 -0.91420 D3 -1.58647 0.00056 0.00000 0.06353 0.06353 -1.52294 D4 1.11179 0.00024 0.00000 0.04675 0.04675 1.15854 D5 0.51677 0.00042 0.00000 0.06042 0.06042 0.57719 D6 -3.06816 0.00010 0.00000 0.04364 0.04365 -3.02451 D7 -3.06640 -0.00007 0.00000 0.00732 0.00732 -3.05908 D8 -0.14030 -0.00045 0.00000 0.00372 0.00373 -0.13657 D9 0.52618 0.00044 0.00000 0.02437 0.02436 0.55054 D10 -2.83091 0.00006 0.00000 0.02077 0.02077 -2.81013 D11 0.01339 -0.00135 0.00000 -0.01688 -0.01687 -0.00349 D12 2.92877 -0.00063 0.00000 -0.00927 -0.00928 2.91949 D13 -2.91351 -0.00084 0.00000 -0.01254 -0.01253 -2.92604 D14 0.00187 -0.00012 0.00000 -0.00493 -0.00493 -0.00306 D15 3.05017 0.00006 0.00000 0.00317 0.00317 3.05334 D16 -0.55567 -0.00069 0.00000 -0.00242 -0.00241 -0.55808 D17 0.97651 0.00121 0.00000 0.00200 0.00202 0.97853 D18 0.13438 -0.00043 0.00000 -0.00359 -0.00361 0.13077 D19 2.81172 -0.00119 0.00000 -0.00918 -0.00919 2.80254 D20 -1.93928 0.00071 0.00000 -0.00476 -0.00476 -1.94403 D21 -2.56370 -0.00108 0.00000 0.02094 0.02094 -2.54276 D22 1.64670 -0.00012 0.00000 0.03677 0.03680 1.68350 D23 -0.37861 -0.00146 0.00000 0.02370 0.02367 -0.35494 D24 1.02322 -0.00050 0.00000 0.02678 0.02678 1.05000 D25 -1.04956 0.00046 0.00000 0.04261 0.04264 -1.00692 D26 -3.07488 -0.00088 0.00000 0.02954 0.02951 -3.04537 D27 -0.54848 0.00200 0.00000 0.02726 0.02725 -0.52122 D28 -2.62126 0.00296 0.00000 0.04308 0.04312 -2.57814 D29 1.63661 0.00162 0.00000 0.03001 0.02999 1.66659 D30 -0.75714 -0.00229 0.00000 -0.02276 -0.02280 -0.77994 D31 1.16323 -0.00075 0.00000 -0.01069 -0.01065 1.15258 D32 -3.02181 -0.00116 0.00000 -0.01442 -0.01442 -3.03623 D33 -2.99762 -0.00030 0.00000 -0.01804 -0.01808 -3.01570 D34 -1.07725 0.00123 0.00000 -0.00597 -0.00593 -1.08318 D35 1.02090 0.00082 0.00000 -0.00970 -0.00970 1.01119 D36 1.30496 -0.00117 0.00000 -0.02192 -0.02196 1.28300 D37 -3.05786 0.00037 0.00000 -0.00985 -0.00981 -3.06767 D38 -0.95971 -0.00004 0.00000 -0.01358 -0.01358 -0.97329 D39 1.41367 0.00001 0.00000 -0.00574 -0.00576 1.40791 D40 -2.78944 0.00062 0.00000 -0.00787 -0.00785 -2.79729 D41 -0.74963 -0.00035 0.00000 -0.01425 -0.01424 -0.76386 D42 -0.10014 0.00066 0.00000 0.00061 0.00062 -0.09953 D43 3.05111 0.00004 0.00000 -0.00474 -0.00472 3.04639 D44 -2.74229 0.00081 0.00000 0.00771 0.00770 -2.73459 D45 0.40896 0.00019 0.00000 0.00236 0.00237 0.41132 D46 1.77438 -0.00011 0.00000 0.01773 0.01773 1.79211 D47 0.00099 -0.00084 0.00000 -0.00204 -0.00205 -0.00107 D48 -2.67010 -0.00015 0.00000 0.01048 0.01045 -2.65965 D49 -1.90521 -0.00014 0.00000 0.01069 0.01071 -1.89451 D50 2.60458 -0.00086 0.00000 -0.00908 -0.00908 2.59550 D51 -0.06651 -0.00018 0.00000 0.00343 0.00343 -0.06308 D52 0.16432 -0.00002 0.00000 0.00192 0.00193 0.16624 D53 -2.98574 0.00051 0.00000 0.00655 0.00658 -2.97916 D54 2.98587 -0.00067 0.00000 -0.00430 -0.00432 2.98154 D55 -0.16498 -0.00044 0.00000 -0.00273 -0.00273 -0.16772 D56 -1.85473 -0.00149 0.00000 -0.00931 -0.00935 -1.86408 D57 0.10007 0.00080 0.00000 0.00286 0.00286 0.10294 D58 2.81068 -0.00017 0.00000 -0.00973 -0.00973 2.80095 D59 1.27647 -0.00122 0.00000 -0.00750 -0.00754 1.26893 D60 -3.05192 0.00107 0.00000 0.00466 0.00468 -3.04724 D61 -0.34131 0.00011 0.00000 -0.00793 -0.00792 -0.34923 Item Value Threshold Converged? Maximum Force 0.007724 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.141912 0.001800 NO RMS Displacement 0.033973 0.001200 NO Predicted change in Energy=-5.600449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151934 -0.035005 0.008511 2 6 0 0.171212 -0.018383 1.514109 3 6 0 1.346352 -0.241257 2.235426 4 6 0 1.380249 -0.327434 3.629493 5 6 0 0.249465 -0.195944 4.435008 6 6 0 0.327510 -0.411533 5.936033 7 8 0 -0.838722 -0.992135 6.491734 8 1 0 -0.759580 -1.949308 6.313863 9 1 0 0.442555 0.568017 6.419782 10 1 0 1.222089 -1.003044 6.177366 11 1 0 -0.554322 0.460051 4.111186 12 1 0 2.290555 -0.709860 4.089757 13 1 0 2.230535 -0.557372 1.684024 14 1 0 -0.599740 0.584437 1.987108 15 1 0 -0.835712 -0.299266 -0.382343 16 1 0 0.396010 0.963439 -0.380641 17 1 0 0.875199 -0.749597 -0.393218 18 6 0 -1.068571 -1.736100 2.188677 19 6 0 -0.200170 -2.841832 1.725933 20 8 0 0.368053 -3.437125 2.865585 21 6 0 -0.249060 -2.924128 3.998897 22 8 0 -0.050749 -3.396701 5.096070 23 6 0 -1.094395 -1.790792 3.587348 24 1 0 -1.891240 -1.450962 4.233212 25 8 0 0.050528 -3.241206 0.620914 26 1 0 -1.876957 -1.391261 1.557542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505813 0.000000 3 C 2.535415 1.396756 0.000000 4 C 3.834812 2.456040 1.397139 0.000000 5 C 4.430496 2.927337 2.458327 1.394567 0.000000 6 C 5.942064 4.442118 3.842073 2.536821 1.518436 7 O 6.627947 5.171549 4.842987 3.682131 2.459308 8 H 6.652284 5.256661 4.897554 3.796734 2.760897 9 H 6.446123 4.948043 4.356674 3.076819 2.135474 10 H 6.335385 4.880560 4.016796 2.640667 2.152491 11 H 4.192353 2.738633 2.760954 2.143532 1.086860 12 H 4.656791 3.406423 2.132991 1.089380 2.132921 13 H 2.720441 2.135460 1.088923 2.135581 3.409278 14 H 2.205351 1.086963 2.128546 2.729340 2.705985 15 H 1.094552 2.165484 3.408443 4.583242 4.939145 16 H 1.099046 2.145829 3.032861 4.326228 4.955413 17 H 1.093224 2.160594 2.718486 4.076211 4.899983 18 C 3.022661 2.223209 2.840528 3.171279 3.025773 19 C 3.309349 2.855637 3.068274 3.527530 3.813396 20 O 4.447921 3.681444 3.401138 3.358314 3.603111 21 C 4.942774 3.846318 3.585104 3.087706 2.807438 22 O 6.101257 4.928768 4.482410 3.690394 3.282069 23 C 4.176625 3.006911 3.191551 2.875249 2.251228 24 H 4.901794 3.701285 3.992059 3.511329 2.489661 25 O 3.265738 3.346484 3.644929 4.394289 4.884722 26 H 2.890558 2.466106 3.488805 4.004260 3.772302 6 7 8 9 10 6 C 0.000000 7 O 1.416333 0.000000 8 H 1.920748 0.976770 0.000000 9 H 1.098529 2.020130 2.791643 0.000000 10 H 1.099272 2.084679 2.200241 1.770500 0.000000 11 H 2.206209 2.802988 3.270922 2.516950 3.092796 12 H 2.711324 3.954939 3.973185 3.236833 2.363405 13 H 4.660725 5.720440 5.684512 5.185632 4.626630 14 H 4.176812 4.778529 5.016594 4.553597 4.837087 15 H 6.425540 6.908908 6.896927 6.975317 6.910834 16 H 6.464952 7.251094 7.391607 6.812068 6.896152 17 H 6.361892 7.099219 7.006907 6.952715 6.584613 18 C 4.212624 4.372942 4.142233 5.049229 4.657697 19 C 4.889759 5.151892 4.707297 5.837156 5.021874 20 O 4.310859 4.536876 3.921196 5.355281 4.197859 21 C 3.224603 3.208510 2.563196 4.305124 3.255852 22 O 3.124075 2.889761 2.020003 4.208866 2.918718 23 C 3.072538 3.023025 2.751566 3.993605 3.562982 24 H 2.983767 2.533622 2.420354 3.782059 3.697727 25 O 6.027791 6.349458 5.893636 6.949154 6.103776 26 H 4.999072 5.058012 4.917574 5.732389 5.576520 11 12 13 14 15 11 H 0.000000 12 H 3.076114 0.000000 13 H 3.831670 2.411308 0.000000 14 H 2.128201 3.801334 3.066928 0.000000 15 H 4.565911 5.471911 3.706530 2.539865 0.000000 16 H 4.618770 5.135532 3.152965 2.596420 1.763963 17 H 4.878158 4.701263 2.487734 3.101781 1.769218 18 C 2.963709 3.993871 3.539516 2.375989 2.954464 19 C 4.088678 4.041866 3.335992 3.459362 3.363537 20 O 4.194077 3.554235 3.627382 4.228629 4.673783 21 C 3.399774 3.370591 4.136250 4.059593 5.140946 22 O 4.012247 3.703172 4.990802 5.080993 6.342183 23 C 2.373264 3.588692 4.024813 2.906400 4.248530 24 H 2.335425 4.249378 4.928071 3.294814 4.872770 25 O 5.123197 4.843378 3.617402 4.113986 3.232176 26 H 3.420207 4.923878 4.193192 2.391483 2.457600 16 17 18 19 20 16 H 0.000000 17 H 1.778840 0.000000 18 C 4.004235 3.378996 0.000000 19 C 4.390122 3.166175 1.480168 0.000000 20 O 5.468429 4.254386 2.327140 1.405723 0.000000 21 C 5.891489 5.028242 2.315147 2.274979 1.388665 22 O 7.014611 6.164156 3.499499 3.418777 2.269822 23 C 5.054901 4.561610 1.399978 2.317151 2.317349 24 H 5.687572 5.435894 2.222208 3.328766 3.304489 25 O 4.336071 2.813657 2.444505 1.201422 2.275468 26 H 3.803622 3.433884 1.082004 2.223539 3.307054 21 22 23 24 25 21 C 0.000000 22 O 1.210967 0.000000 23 C 1.472554 2.438111 0.000000 24 H 2.218530 2.813864 1.080549 0.000000 25 O 3.406033 4.479002 3.494893 4.474833 0.000000 26 H 3.310580 4.458476 2.211818 2.676373 2.831036 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.185846 -1.417857 -0.380942 2 6 0 -1.684271 -1.462239 -0.277128 3 6 0 -1.035069 -1.503284 0.958905 4 6 0 0.354623 -1.448477 1.092125 5 6 0 1.227014 -1.351861 0.008420 6 6 0 2.721199 -1.181561 0.218318 7 8 0 3.348694 -0.377443 -0.764353 8 1 0 3.169428 0.544344 -0.495554 9 1 0 3.193888 -2.170989 0.152246 10 1 0 2.909566 -0.795545 1.230201 11 1 0 0.950578 -1.818700 -0.933339 12 1 0 0.759885 -1.273645 2.088089 13 1 0 -1.638220 -1.371592 1.855911 14 1 0 -1.167192 -1.896755 -1.128781 15 1 0 -3.515032 -0.945407 -1.311786 16 1 0 -3.592347 -2.438954 -0.376424 17 1 0 -3.628525 -0.865190 0.451965 18 6 0 -0.929984 0.466949 -1.084556 19 6 0 -1.441133 1.372368 -0.031066 20 8 0 -0.336246 1.816412 0.716001 21 6 0 0.830850 1.426753 0.072228 22 8 0 1.915445 1.829387 0.429972 23 6 0 0.467836 0.503478 -1.015981 24 1 0 1.159883 0.328711 -1.827223 25 8 0 -2.558061 1.727642 0.232875 26 1 0 -1.511877 0.310136 -1.983189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0742223 0.5997321 0.4521073 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.4252327392 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999971 -0.006616 -0.000215 -0.003715 Ang= -0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106590467 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 -0.000204630 0.000761009 0.000489154 2 6 0.000169165 -0.000526253 -0.000421545 3 6 -0.000166975 -0.000134214 -0.000412334 4 6 -0.000617610 0.000001708 0.000674090 5 6 0.001071048 0.000870043 0.000531584 6 6 -0.000061672 0.000625803 -0.000297268 7 8 -0.000102973 -0.000811805 0.000119600 8 1 -0.000630914 -0.000549444 0.000083388 9 1 0.000270220 0.000218337 -0.000202766 10 1 0.000153935 0.000077234 -0.000165915 11 1 -0.000057652 -0.000231705 0.000052711 12 1 0.000003301 -0.000014344 -0.000063322 13 1 0.000009721 -0.000103124 0.000019936 14 1 -0.000288714 0.000218821 -0.000315219 15 1 0.000027121 -0.000064459 -0.000031833 16 1 0.000303982 -0.000137482 0.000009797 17 1 -0.000225406 -0.000187091 -0.000159056 18 6 0.000229737 0.000021033 0.000859132 19 6 -0.000148095 0.000275768 -0.002029575 20 8 0.000230592 -0.000618899 0.001602934 21 6 0.000582535 -0.000411721 -0.001606453 22 8 -0.000046535 0.000375797 0.000144414 23 6 -0.000562278 -0.000400475 -0.000430536 24 1 0.000115875 0.000457331 0.000056091 25 8 -0.000085353 0.000227889 0.001379008 26 1 0.000031577 0.000060242 0.000113983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029575 RMS 0.000523105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360864 RMS 0.000350582 Search for a saddle point. Step number 47 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05469 -0.00550 0.00253 0.01146 0.01391 Eigenvalues --- 0.01446 0.01976 0.02135 0.02276 0.02315 Eigenvalues --- 0.02569 0.03147 0.03588 0.04186 0.04780 Eigenvalues --- 0.05394 0.05860 0.06103 0.06483 0.06951 Eigenvalues --- 0.07126 0.07334 0.07578 0.08579 0.09303 Eigenvalues --- 0.11733 0.12660 0.13815 0.14164 0.15266 Eigenvalues --- 0.15686 0.15865 0.15999 0.16040 0.16112 Eigenvalues --- 0.17031 0.18439 0.20309 0.20556 0.22398 Eigenvalues --- 0.24477 0.24966 0.25650 0.26547 0.27926 Eigenvalues --- 0.32089 0.32489 0.33384 0.33497 0.33799 Eigenvalues --- 0.34352 0.34439 0.34450 0.34919 0.34955 Eigenvalues --- 0.34969 0.35247 0.35459 0.35666 0.35845 Eigenvalues --- 0.38973 0.41100 0.43453 0.44461 0.46307 Eigenvalues --- 0.47047 0.49063 0.51667 0.53788 0.58852 Eigenvalues --- 1.03205 1.03441 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 0.60965 -0.26268 0.21563 -0.19382 0.18087 D61 D50 D19 D46 D10 1 0.17687 0.17085 0.15594 -0.14663 -0.13677 RFO step: Lambda0=3.054744824D-06 Lambda=-5.60936680D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07351234 RMS(Int)= 0.02125369 Iteration 2 RMS(Cart)= 0.03000162 RMS(Int)= 0.00137833 Iteration 3 RMS(Cart)= 0.00145127 RMS(Int)= 0.00007672 Iteration 4 RMS(Cart)= 0.00000293 RMS(Int)= 0.00007669 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84557 -0.00031 0.00000 0.00244 0.00244 2.84801 R2 2.06840 0.00000 0.00000 -0.00173 -0.00173 2.06667 R3 2.07690 -0.00006 0.00000 -0.00138 -0.00138 2.07552 R4 2.06589 0.00003 0.00000 0.00180 0.00180 2.06769 R5 2.63949 0.00041 0.00000 0.00937 0.00937 2.64886 R6 2.05406 0.00019 0.00000 0.00264 0.00264 2.05670 R7 2.64021 0.00081 0.00000 0.00457 0.00457 2.64478 R8 2.05777 0.00003 0.00000 0.00065 0.00065 2.05842 R9 2.63535 -0.00066 0.00000 -0.00435 -0.00435 2.63100 R10 2.05863 -0.00002 0.00000 -0.00032 -0.00032 2.05831 R11 2.86943 -0.00041 0.00000 -0.00479 -0.00479 2.86464 R12 2.05387 -0.00011 0.00000 -0.00184 -0.00184 2.05203 R13 4.25420 -0.00023 0.00000 0.02976 0.02976 4.28397 R14 2.67648 0.00125 0.00000 0.01406 0.01406 2.69054 R15 2.07592 0.00013 0.00000 0.00178 0.00178 2.07770 R16 2.07732 0.00005 0.00000 0.00161 0.00161 2.07893 R17 1.84583 0.00047 0.00000 0.00527 0.00527 1.85110 R18 2.79711 0.00033 0.00000 0.00754 0.00754 2.80465 R19 2.64557 -0.00080 0.00000 -0.00274 -0.00272 2.64285 R20 2.04469 -0.00007 0.00000 -0.00012 -0.00012 2.04458 R21 2.65643 0.00087 0.00000 0.00045 0.00043 2.65687 R22 2.27036 -0.00136 0.00000 -0.00334 -0.00334 2.26702 R23 2.62420 -0.00104 0.00000 -0.00479 -0.00480 2.61939 R24 2.28840 -0.00002 0.00000 0.00011 0.00011 2.28851 R25 2.78272 0.00005 0.00000 -0.00212 -0.00211 2.78061 R26 2.04194 0.00009 0.00000 0.00132 0.00132 2.04326 A1 1.95116 0.00001 0.00000 0.00107 0.00104 1.95220 A2 1.91895 0.00002 0.00000 0.00470 0.00468 1.92363 A3 1.94568 0.00016 0.00000 -0.00413 -0.00414 1.94154 A4 1.86846 0.00012 0.00000 0.01044 0.01040 1.87885 A5 1.88382 -0.00022 0.00000 -0.00303 -0.00303 1.88079 A6 1.89313 -0.00010 0.00000 -0.00893 -0.00893 1.88420 A7 2.12393 0.00008 0.00000 -0.00315 -0.00343 2.12051 A8 2.01766 -0.00046 0.00000 -0.01200 -0.01226 2.00539 A9 2.04936 0.00028 0.00000 -0.00238 -0.00271 2.04665 A10 2.14783 0.00074 0.00000 0.00626 0.00625 2.15409 A11 2.05778 -0.00027 0.00000 -0.00026 -0.00026 2.05752 A12 2.05743 -0.00042 0.00000 -0.00493 -0.00494 2.05250 A13 2.15418 0.00014 0.00000 0.00177 0.00176 2.15594 A14 2.05274 -0.00009 0.00000 -0.00122 -0.00122 2.05152 A15 2.05626 -0.00008 0.00000 -0.00117 -0.00117 2.05509 A16 2.11288 0.00043 0.00000 0.01182 0.01158 2.12446 A17 2.07656 -0.00016 0.00000 0.00119 0.00085 2.07741 A18 1.77190 -0.00049 0.00000 -0.02652 -0.02643 1.74547 A19 2.00230 -0.00004 0.00000 0.00268 0.00254 2.00484 A20 1.87791 -0.00028 0.00000 -0.00105 -0.00096 1.87695 A21 1.44439 0.00024 0.00000 -0.00722 -0.00721 1.43718 A22 1.98639 -0.00001 0.00000 0.00566 0.00568 1.99207 A23 1.89029 -0.00018 0.00000 -0.00870 -0.00875 1.88154 A24 1.91266 -0.00026 0.00000 -0.01169 -0.01173 1.90093 A25 1.85354 0.00039 0.00000 0.01030 0.01031 1.86385 A26 1.94268 0.00005 0.00000 0.00519 0.00521 1.94789 A27 1.87330 0.00003 0.00000 -0.00079 -0.00091 1.87239 A28 1.83749 0.00125 0.00000 0.03817 0.03817 1.87566 A29 1.86918 -0.00005 0.00000 -0.00402 -0.00406 1.86512 A30 2.08754 0.00012 0.00000 -0.00148 -0.00155 2.08600 A31 2.19128 -0.00008 0.00000 -0.00458 -0.00466 2.18662 A32 1.87554 0.00002 0.00000 0.00544 0.00541 1.88095 A33 2.28935 0.00036 0.00000 0.00299 0.00300 2.29234 A34 2.11829 -0.00038 0.00000 -0.00843 -0.00842 2.10987 A35 1.90241 -0.00057 0.00000 -0.00870 -0.00876 1.89365 A36 2.12056 0.00005 0.00000 -0.00770 -0.00770 2.11287 A37 1.88740 0.00068 0.00000 0.01098 0.01098 1.89837 A38 2.27519 -0.00073 0.00000 -0.00329 -0.00329 2.27190 A39 1.91505 -0.00005 0.00000 -0.01098 -0.01100 1.90405 A40 1.66827 -0.00012 0.00000 -0.00158 -0.00154 1.66674 A41 1.56315 -0.00011 0.00000 -0.01616 -0.01609 1.54706 A42 1.87412 -0.00007 0.00000 -0.00187 -0.00198 1.87214 A43 2.21239 0.00016 0.00000 0.00825 0.00800 2.22039 A44 2.09248 0.00005 0.00000 0.00853 0.00836 2.10084 D1 2.68750 0.00016 0.00000 0.30061 0.30053 2.98803 D2 -0.91420 -0.00002 0.00000 0.25880 0.25885 -0.65534 D3 -1.52294 0.00032 0.00000 0.31741 0.31735 -1.20559 D4 1.15854 0.00015 0.00000 0.27560 0.27568 1.43422 D5 0.57719 0.00032 0.00000 0.30665 0.30658 0.88377 D6 -3.02451 0.00014 0.00000 0.26484 0.26490 -2.75961 D7 -3.05908 -0.00027 0.00000 -0.02143 -0.02147 -3.08055 D8 -0.13657 -0.00005 0.00000 -0.01634 -0.01637 -0.15294 D9 0.55054 0.00010 0.00000 0.02349 0.02352 0.57406 D10 -2.81013 0.00031 0.00000 0.02858 0.02862 -2.78152 D11 -0.00349 0.00050 0.00000 0.01242 0.01242 0.00893 D12 2.91949 0.00035 0.00000 0.00887 0.00887 2.92835 D13 -2.92604 0.00026 0.00000 0.00678 0.00679 -2.91925 D14 -0.00306 0.00011 0.00000 0.00323 0.00324 0.00017 D15 3.05334 -0.00033 0.00000 -0.01955 -0.01959 3.03375 D16 -0.55808 0.00020 0.00000 0.01900 0.01901 -0.53907 D17 0.97853 0.00018 0.00000 -0.00365 -0.00362 0.97491 D18 0.13077 -0.00018 0.00000 -0.01598 -0.01603 0.11475 D19 2.80254 0.00034 0.00000 0.02256 0.02257 2.82511 D20 -1.94403 0.00033 0.00000 -0.00009 -0.00006 -1.94409 D21 -2.54276 0.00061 0.00000 0.09236 0.09239 -2.45037 D22 1.68350 0.00025 0.00000 0.08190 0.08197 1.76548 D23 -0.35494 0.00046 0.00000 0.09420 0.09420 -0.26074 D24 1.05000 0.00015 0.00000 0.05586 0.05584 1.10584 D25 -1.00692 -0.00022 0.00000 0.04540 0.04542 -0.96150 D26 -3.04537 -0.00001 0.00000 0.05770 0.05765 -2.98772 D27 -0.52122 0.00001 0.00000 0.06376 0.06374 -0.45749 D28 -2.57814 -0.00035 0.00000 0.05330 0.05332 -2.52483 D29 1.66659 -0.00014 0.00000 0.06560 0.06555 1.73214 D30 -0.77994 0.00032 0.00000 -0.01251 -0.01247 -0.79240 D31 1.15258 0.00018 0.00000 -0.01785 -0.01785 1.13474 D32 -3.03623 0.00021 0.00000 -0.01109 -0.01116 -3.04739 D33 -3.01570 0.00024 0.00000 -0.01083 -0.01084 -3.02654 D34 -1.08318 0.00009 0.00000 -0.01617 -0.01622 -1.09940 D35 1.01119 0.00013 0.00000 -0.00941 -0.00953 1.00166 D36 1.28300 0.00021 0.00000 -0.01154 -0.01143 1.27157 D37 -3.06767 0.00007 0.00000 -0.01688 -0.01681 -3.08448 D38 -0.97329 0.00010 0.00000 -0.01013 -0.01012 -0.98341 D39 1.40791 -0.00022 0.00000 -0.04705 -0.04706 1.36084 D40 -2.79729 -0.00018 0.00000 -0.04767 -0.04766 -2.84496 D41 -0.76386 0.00011 0.00000 -0.03993 -0.03993 -0.80379 D42 -0.09953 -0.00004 0.00000 -0.00955 -0.00956 -0.10909 D43 3.04639 -0.00005 0.00000 -0.00704 -0.00702 3.03937 D44 -2.73459 -0.00001 0.00000 0.00909 0.00905 -2.72554 D45 0.41132 -0.00001 0.00000 0.01160 0.01160 0.42292 D46 1.79211 -0.00005 0.00000 0.01089 0.01087 1.80298 D47 -0.00107 0.00014 0.00000 0.01791 0.01784 0.01678 D48 -2.65965 -0.00015 0.00000 -0.01611 -0.01625 -2.67590 D49 -1.89451 -0.00001 0.00000 -0.00801 -0.00795 -1.90246 D50 2.59550 0.00018 0.00000 -0.00098 -0.00098 2.59452 D51 -0.06308 -0.00011 0.00000 -0.03501 -0.03507 -0.09815 D52 0.16624 -0.00009 0.00000 -0.00418 -0.00413 0.16211 D53 -2.97916 -0.00008 0.00000 -0.00636 -0.00633 -2.98549 D54 2.98154 0.00023 0.00000 0.01641 0.01635 2.99790 D55 -0.16772 0.00013 0.00000 0.01481 0.01481 -0.15291 D56 -1.86408 0.00002 0.00000 -0.00721 -0.00728 -1.87136 D57 0.10294 -0.00010 0.00000 -0.02004 -0.02013 0.08281 D58 2.80095 0.00021 0.00000 0.01138 0.01133 2.81227 D59 1.26893 -0.00008 0.00000 -0.00901 -0.00903 1.25990 D60 -3.04724 -0.00020 0.00000 -0.02184 -0.02187 -3.06912 D61 -0.34923 0.00011 0.00000 0.00958 0.00958 -0.33965 Item Value Threshold Converged? Maximum Force 0.001361 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.564885 0.001800 NO RMS Displacement 0.098244 0.001200 NO Predicted change in Energy=-2.151746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131152 -0.043260 0.007007 2 6 0 0.142183 -0.028066 1.513993 3 6 0 1.318935 -0.258010 2.240069 4 6 0 1.362177 -0.323325 3.637432 5 6 0 0.240525 -0.177060 4.449165 6 6 0 0.308161 -0.391236 5.948334 7 8 0 -0.822984 -1.063574 6.492027 8 1 0 -0.721779 -2.017362 6.293081 9 1 0 0.350681 0.597371 6.427585 10 1 0 1.245423 -0.913143 6.192098 11 1 0 -0.571855 0.461460 4.115279 12 1 0 2.273686 -0.704605 4.095864 13 1 0 2.198815 -0.592222 1.691785 14 1 0 -0.608453 0.613757 1.971300 15 1 0 -0.885765 -0.000341 -0.393091 16 1 0 0.680222 0.823289 -0.385310 17 1 0 0.605672 -0.948422 -0.383805 18 6 0 -1.049879 -1.726315 2.189962 19 6 0 -0.168325 -2.824736 1.721932 20 8 0 0.406475 -3.426158 2.855334 21 6 0 -0.215878 -2.919330 3.985441 22 8 0 -0.000348 -3.388527 5.080880 23 6 0 -1.084890 -1.801103 3.586058 24 1 0 -1.878223 -1.465001 4.239321 25 8 0 0.091899 -3.216322 0.618251 26 1 0 -1.864596 -1.392060 1.561385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507103 0.000000 3 C 2.538408 1.401716 0.000000 4 C 3.843676 2.466689 1.399556 0.000000 5 C 4.445518 2.940596 2.459598 1.392267 0.000000 6 C 5.954141 4.452283 3.845861 2.540833 1.515901 7 O 6.633770 5.175389 4.828654 3.670369 2.467842 8 H 6.643741 5.248182 4.866902 3.776917 2.777187 9 H 6.456193 4.957624 4.382292 3.107372 2.127446 10 H 6.344576 4.887246 4.006636 2.624469 2.142301 11 H 4.198436 2.741565 2.758467 2.141193 1.085886 12 H 4.663323 3.415709 2.134238 1.089212 2.129993 13 H 2.723063 2.140004 1.089267 2.134903 3.407404 14 H 2.199349 1.088358 2.132379 2.745451 2.736050 15 H 1.093636 2.166660 3.443927 4.626303 4.974656 16 H 1.098316 2.149800 2.910289 4.238188 4.956428 17 H 1.094176 2.159516 2.805375 4.139250 4.907741 18 C 2.998800 2.182201 2.787421 3.143495 3.028090 19 C 3.281350 2.821527 3.011394 3.502660 3.822976 20 O 4.430888 3.662796 3.353848 3.339552 3.622771 21 C 4.921396 3.820428 3.533355 3.057876 2.818401 22 O 6.078839 4.902621 4.428414 3.651777 3.281860 23 C 4.168738 2.990456 3.157721 2.859126 2.266979 24 H 4.896061 3.684323 3.959250 3.487963 2.488357 25 O 3.231637 3.312077 3.589919 4.370181 4.892351 26 H 2.866768 2.426910 3.446963 3.982993 3.774524 6 7 8 9 10 6 C 0.000000 7 O 1.423773 0.000000 8 H 1.955483 0.979557 0.000000 9 H 1.099469 2.034793 2.829327 0.000000 10 H 1.100122 2.095446 2.258181 1.771347 0.000000 11 H 2.204905 2.835088 3.303007 2.493251 3.083052 12 H 2.719033 3.931898 3.940039 3.290899 2.344144 13 H 4.661886 5.691728 5.633189 5.220971 4.611373 14 H 4.203212 4.826638 5.060970 4.558364 4.856276 15 H 6.464668 6.967012 6.985711 6.957563 6.981396 16 H 6.459764 7.288185 7.391604 6.824601 6.826196 17 H 6.363564 7.023630 6.890977 6.989244 6.607043 18 C 4.213320 4.358723 4.126492 5.031753 4.684736 19 C 4.900147 5.126800 4.674780 5.841520 5.063127 20 O 4.334405 4.507650 3.882752 5.380788 4.260642 21 C 3.243274 3.177323 2.528771 4.318824 3.321072 22 O 3.135508 2.841385 1.967228 4.221874 2.985678 23 C 3.083612 3.009518 2.739816 3.985953 3.606976 24 H 2.975563 2.519794 2.420826 3.742980 3.724923 25 O 6.036362 6.322387 5.856899 6.954106 6.140278 26 H 4.996784 5.050158 4.907747 5.704840 5.598668 11 12 13 14 15 11 H 0.000000 12 H 3.075254 0.000000 13 H 3.828862 2.407869 0.000000 14 H 2.149693 3.815570 3.068106 0.000000 15 H 4.542819 5.534333 3.769836 2.458529 0.000000 16 H 4.685501 4.995449 2.936686 2.694104 1.769390 17 H 4.859639 4.786350 2.640655 3.075878 1.767293 18 C 2.953255 3.965153 3.476832 2.391362 3.110962 19 C 4.085344 4.011724 3.253979 3.475505 3.600729 20 O 4.202162 3.525939 3.549299 4.258228 4.894729 21 C 3.401958 3.333936 4.062884 4.085778 5.304789 22 O 4.010162 3.653071 4.913411 5.104660 6.498317 23 C 2.379595 3.569629 3.978993 2.943805 4.372188 24 H 2.330931 4.223404 4.886095 3.328283 4.958774 25 O 5.118189 4.812765 3.532346 4.121983 3.510153 26 H 3.410146 4.901180 4.143436 2.401922 2.591326 16 17 18 19 20 16 H 0.000000 17 H 1.773280 0.000000 18 C 4.015690 3.157569 0.000000 19 C 4.297510 2.924680 1.484156 0.000000 20 O 5.351123 4.082998 2.335198 1.405953 0.000000 21 C 5.823543 4.863099 2.311403 2.265984 1.386124 22 O 6.934105 6.015326 3.495978 3.410075 2.262736 23 C 5.076891 4.398281 1.398536 2.315790 2.323560 24 H 5.759264 5.273507 2.225828 3.333149 3.313820 25 O 4.203774 2.532084 2.448275 1.199653 2.268817 26 H 3.895317 3.175343 1.081943 2.226134 3.312042 21 22 23 24 25 21 C 0.000000 22 O 1.211027 0.000000 23 C 1.471435 2.435290 0.000000 24 H 2.223268 2.816840 1.081246 0.000000 25 O 3.394245 4.466903 3.492214 4.478912 0.000000 26 H 3.305582 4.455126 2.207841 2.678964 2.836425 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.186635 -1.409893 -0.370224 2 6 0 -1.682965 -1.450276 -0.276932 3 6 0 -1.026040 -1.459199 0.961284 4 6 0 0.366667 -1.424961 1.095264 5 6 0 1.242042 -1.368202 0.014106 6 6 0 2.735614 -1.194038 0.206108 7 8 0 3.347606 -0.327703 -0.743659 8 1 0 3.147316 0.592496 -0.474120 9 1 0 3.207153 -2.180051 0.086679 10 1 0 2.926383 -0.863398 1.237880 11 1 0 0.953475 -1.835630 -0.922584 12 1 0 0.772617 -1.230815 2.087179 13 1 0 -1.623426 -1.289640 1.856204 14 1 0 -1.185337 -1.944939 -1.108915 15 1 0 -3.526674 -1.252767 -1.397709 16 1 0 -3.614285 -2.358730 -0.019336 17 1 0 -3.600540 -0.605325 0.245060 18 6 0 -0.930796 0.432702 -1.083552 19 6 0 -1.444767 1.350916 -0.036921 20 8 0 -0.344313 1.814627 0.705154 21 6 0 0.818040 1.417700 0.062719 22 8 0 1.901050 1.820401 0.425357 23 6 0 0.465273 0.491114 -1.024532 24 1 0 1.162377 0.301642 -1.829044 25 8 0 -2.560042 1.703049 0.230156 26 1 0 -1.512058 0.268983 -1.981289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0905440 0.5999648 0.4544468 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 938.4412959614 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 0.004261 -0.000436 -0.001531 Ang= 0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106074226 A.U. after 13 cycles NFock= 13 Conv=0.94D-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 0.001169111 -0.001881370 -0.000463542 2 6 0.001720323 0.000965612 0.002597679 3 6 0.000847681 0.002065753 0.001382145 4 6 0.001272989 0.000279574 -0.003389604 5 6 -0.002755163 -0.000970598 -0.001431797 6 6 -0.000693009 -0.004590612 0.000671225 7 8 0.000802334 0.004471682 0.000250923 8 1 0.003617383 0.002876150 -0.001300054 9 1 -0.001273176 -0.001475386 0.001125837 10 1 -0.000799612 -0.000363825 0.000951793 11 1 -0.000415218 0.000351935 -0.000308135 12 1 0.000193039 0.000036359 -0.000140888 13 1 -0.000136747 -0.000028733 -0.000091081 14 1 -0.000049551 -0.001176072 0.001005122 15 1 -0.000582839 0.000329704 0.000274886 16 1 -0.000587781 0.000392087 0.000319785 17 1 0.000192365 0.000008219 -0.000040372 18 6 0.000146034 -0.000289639 -0.003276255 19 6 -0.000629161 -0.000555397 -0.000029790 20 8 -0.002049222 0.002842904 0.000014040 21 6 -0.000074417 -0.000628056 0.001955209 22 8 -0.000081762 -0.001181790 0.001649341 23 6 0.000417256 0.000364194 0.001499600 24 1 0.000361464 -0.000752968 -0.000509445 25 8 -0.000018421 -0.000154473 -0.002396596 26 1 -0.000593899 -0.000935255 -0.000320025 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590612 RMS 0.001457723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007913665 RMS 0.001641082 Search for a saddle point. Step number 48 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05408 -0.00339 0.00104 0.01144 0.01394 Eigenvalues --- 0.01450 0.01966 0.02135 0.02274 0.02314 Eigenvalues --- 0.02571 0.03150 0.03577 0.04185 0.04779 Eigenvalues --- 0.05392 0.05861 0.06129 0.06485 0.06952 Eigenvalues --- 0.07132 0.07335 0.07583 0.08650 0.09285 Eigenvalues --- 0.11738 0.12711 0.13784 0.14167 0.15228 Eigenvalues --- 0.15686 0.15867 0.16004 0.16041 0.16114 Eigenvalues --- 0.17020 0.18454 0.20386 0.21012 0.22398 Eigenvalues --- 0.24481 0.24967 0.25659 0.26731 0.28105 Eigenvalues --- 0.32094 0.32497 0.33381 0.33497 0.33799 Eigenvalues --- 0.34353 0.34439 0.34451 0.34919 0.34955 Eigenvalues --- 0.34969 0.35246 0.35467 0.35665 0.35846 Eigenvalues --- 0.38970 0.41117 0.43684 0.44553 0.46317 Eigenvalues --- 0.47042 0.49139 0.51910 0.53842 0.58956 Eigenvalues --- 1.03226 1.03483 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 0.60538 -0.26394 0.21633 -0.19419 0.18176 D61 D50 D19 D46 D10 1 0.17767 0.17383 0.15747 -0.14810 -0.13509 RFO step: Lambda0=4.296942375D-07 Lambda=-3.47386453D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10644438 RMS(Int)= 0.00702530 Iteration 2 RMS(Cart)= 0.00932233 RMS(Int)= 0.00013963 Iteration 3 RMS(Cart)= 0.00008222 RMS(Int)= 0.00012406 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84801 -0.00008 0.00000 -0.00073 -0.00073 2.84728 R2 2.06667 0.00045 0.00000 0.00194 0.00194 2.06861 R3 2.07552 -0.00010 0.00000 0.00052 0.00052 2.07604 R4 2.06769 0.00009 0.00000 0.00076 0.00076 2.06845 R5 2.64886 -0.00371 0.00000 -0.00788 -0.00788 2.64097 R6 2.05670 -0.00024 0.00000 -0.00135 -0.00135 2.05535 R7 2.64478 -0.00503 0.00000 -0.01162 -0.01162 2.63315 R8 2.05842 -0.00006 0.00000 -0.00014 -0.00014 2.05828 R9 2.63100 0.00231 0.00000 0.00836 0.00836 2.63936 R10 2.05831 0.00009 0.00000 -0.00032 -0.00032 2.05799 R11 2.86464 0.00163 0.00000 0.01509 0.01509 2.87973 R12 2.05203 0.00061 0.00000 0.00151 0.00151 2.05354 R13 4.28397 0.00294 0.00000 0.01825 0.01825 4.30222 R14 2.69054 -0.00738 0.00000 -0.02475 -0.02475 2.66579 R15 2.07770 -0.00089 0.00000 -0.00501 -0.00501 2.07269 R16 2.07893 -0.00030 0.00000 0.00063 0.00063 2.07956 R17 1.85110 -0.00216 0.00000 -0.00223 -0.00223 1.84887 R18 2.80465 -0.00138 0.00000 -0.00869 -0.00871 2.79594 R19 2.64285 0.00394 0.00000 0.01524 0.01533 2.65818 R20 2.04458 0.00034 0.00000 0.00172 0.00172 2.04629 R21 2.65687 0.00060 0.00000 0.01765 0.01755 2.67441 R22 2.26702 0.00225 0.00000 -0.00131 -0.00131 2.26570 R23 2.61939 0.00062 0.00000 -0.01670 -0.01673 2.60267 R24 2.28851 0.00193 0.00000 0.00499 0.00499 2.29350 R25 2.78061 0.00003 0.00000 0.00723 0.00730 2.78791 R26 2.04326 -0.00081 0.00000 -0.00411 -0.00411 2.03915 A1 1.95220 -0.00074 0.00000 -0.00970 -0.00974 1.94246 A2 1.92363 -0.00043 0.00000 -0.00944 -0.00949 1.91414 A3 1.94154 0.00041 0.00000 0.01787 0.01789 1.95943 A4 1.87885 0.00005 0.00000 -0.00186 -0.00197 1.87689 A5 1.88079 0.00041 0.00000 -0.00035 -0.00033 1.88046 A6 1.88420 0.00035 0.00000 0.00350 0.00351 1.88772 A7 2.12051 0.00053 0.00000 0.00872 0.00872 2.12923 A8 2.00539 0.00077 0.00000 -0.00184 -0.00184 2.00355 A9 2.04665 -0.00086 0.00000 -0.00629 -0.00629 2.04035 A10 2.15409 -0.00520 0.00000 -0.03095 -0.03095 2.12314 A11 2.05752 0.00216 0.00000 0.01049 0.01050 2.06802 A12 2.05250 0.00278 0.00000 0.02002 0.02002 2.07252 A13 2.15594 -0.00134 0.00000 -0.01448 -0.01471 2.14123 A14 2.05152 0.00033 0.00000 0.01020 0.00996 2.06148 A15 2.05509 0.00112 0.00000 0.01197 0.01175 2.06683 A16 2.12446 -0.00187 0.00000 0.00262 0.00245 2.12691 A17 2.07741 0.00056 0.00000 -0.01790 -0.01792 2.05949 A18 1.74547 0.00360 0.00000 0.00373 0.00367 1.74914 A19 2.00484 0.00066 0.00000 0.00536 0.00525 2.01008 A20 1.87695 -0.00077 0.00000 0.01709 0.01701 1.89396 A21 1.43718 -0.00119 0.00000 -0.00035 -0.00035 1.43684 A22 1.99207 0.00012 0.00000 0.01998 0.01981 2.01188 A23 1.88154 0.00140 0.00000 0.00337 0.00351 1.88505 A24 1.90093 0.00117 0.00000 0.01194 0.01168 1.91262 A25 1.86385 -0.00188 0.00000 -0.03691 -0.03686 1.82699 A26 1.94789 -0.00057 0.00000 0.00317 0.00276 1.95064 A27 1.87239 -0.00025 0.00000 -0.00402 -0.00411 1.86828 A28 1.87566 -0.00791 0.00000 -0.04431 -0.04431 1.83135 A29 1.86512 0.00050 0.00000 0.00514 0.00524 1.87036 A30 2.08600 -0.00074 0.00000 -0.00728 -0.00740 2.07860 A31 2.18662 0.00010 0.00000 -0.00485 -0.00492 2.18170 A32 1.88095 -0.00169 0.00000 -0.01415 -0.01419 1.86676 A33 2.29234 -0.00010 0.00000 0.00798 0.00800 2.30034 A34 2.10987 0.00180 0.00000 0.00617 0.00619 2.11606 A35 1.89365 0.00310 0.00000 0.01716 0.01710 1.91075 A36 2.11287 0.00109 0.00000 0.00989 0.00981 2.12268 A37 1.89837 -0.00232 0.00000 -0.00722 -0.00713 1.89124 A38 2.27190 0.00123 0.00000 -0.00275 -0.00282 2.26908 A39 1.90405 0.00185 0.00000 0.01502 0.01482 1.91887 A40 1.66674 0.00014 0.00000 0.04180 0.04154 1.70828 A41 1.54706 -0.00085 0.00000 -0.03899 -0.03880 1.50825 A42 1.87214 0.00034 0.00000 -0.00072 -0.00117 1.87097 A43 2.22039 -0.00055 0.00000 0.00160 0.00155 2.22195 A44 2.10084 -0.00029 0.00000 -0.00587 -0.00544 2.09540 D1 2.98803 -0.00020 0.00000 -0.06137 -0.06143 2.92660 D2 -0.65534 0.00049 0.00000 -0.06216 -0.06221 -0.71756 D3 -1.20559 -0.00091 0.00000 -0.07639 -0.07634 -1.28193 D4 1.43422 -0.00022 0.00000 -0.07717 -0.07712 1.35710 D5 0.88377 -0.00050 0.00000 -0.06667 -0.06667 0.81710 D6 -2.75961 0.00020 0.00000 -0.06745 -0.06745 -2.82705 D7 -3.08055 0.00079 0.00000 -0.01599 -0.01600 -3.09655 D8 -0.15294 -0.00028 0.00000 -0.01566 -0.01566 -0.16859 D9 0.57406 -0.00037 0.00000 -0.01653 -0.01653 0.55753 D10 -2.78152 -0.00144 0.00000 -0.01620 -0.01619 -2.79771 D11 0.00893 -0.00209 0.00000 -0.02952 -0.02953 -0.02060 D12 2.92835 -0.00133 0.00000 0.01298 0.01297 2.94132 D13 -2.91925 -0.00096 0.00000 -0.02878 -0.02876 -2.94801 D14 0.00017 -0.00020 0.00000 0.01372 0.01373 0.01390 D15 3.03375 0.00097 0.00000 0.06510 0.06503 3.09878 D16 -0.53907 -0.00059 0.00000 0.03968 0.03980 -0.49928 D17 0.97491 0.00009 0.00000 0.03872 0.03871 1.01363 D18 0.11475 0.00030 0.00000 0.02273 0.02264 0.13739 D19 2.82511 -0.00125 0.00000 -0.00268 -0.00259 2.82252 D20 -1.94409 -0.00058 0.00000 -0.00364 -0.00368 -1.94776 D21 -2.45037 -0.00223 0.00000 0.16055 0.16040 -2.28997 D22 1.76548 -0.00090 0.00000 0.19236 0.19231 1.95778 D23 -0.26074 -0.00197 0.00000 0.18901 0.18904 -0.07170 D24 1.10584 -0.00075 0.00000 0.19033 0.19029 1.29613 D25 -0.96150 0.00058 0.00000 0.22213 0.22220 -0.73931 D26 -2.98772 -0.00049 0.00000 0.21878 0.21893 -2.76879 D27 -0.45749 0.00076 0.00000 0.18117 0.18107 -0.27642 D28 -2.52483 0.00209 0.00000 0.21297 0.21298 -2.31185 D29 1.73214 0.00102 0.00000 0.20962 0.20971 1.94185 D30 -0.79240 -0.00087 0.00000 -0.07930 -0.07950 -0.87191 D31 1.13474 -0.00002 0.00000 -0.05967 -0.05927 1.07547 D32 -3.04739 -0.00038 0.00000 -0.06817 -0.06828 -3.11567 D33 -3.02654 -0.00031 0.00000 -0.09238 -0.09264 -3.11918 D34 -1.09940 0.00055 0.00000 -0.07274 -0.07240 -1.17180 D35 1.00166 0.00019 0.00000 -0.08124 -0.08141 0.92025 D36 1.27157 -0.00066 0.00000 -0.09777 -0.09800 1.17357 D37 -3.08448 0.00020 0.00000 -0.07813 -0.07776 3.12095 D38 -0.98341 -0.00017 0.00000 -0.08663 -0.08678 -1.07019 D39 1.36084 0.00039 0.00000 -0.15256 -0.15245 1.20840 D40 -2.84496 0.00092 0.00000 -0.16160 -0.16177 -3.00673 D41 -0.80379 -0.00081 0.00000 -0.18678 -0.18672 -0.99051 D42 -0.10909 0.00034 0.00000 -0.01755 -0.01752 -0.12661 D43 3.03937 0.00016 0.00000 -0.01766 -0.01766 3.02171 D44 -2.72554 0.00050 0.00000 -0.00504 -0.00501 -2.73054 D45 0.42292 0.00032 0.00000 -0.00515 -0.00515 0.41777 D46 1.80298 0.00049 0.00000 0.07822 0.07824 1.88122 D47 0.01678 -0.00055 0.00000 0.02541 0.02552 0.04229 D48 -2.67590 0.00063 0.00000 0.03881 0.03884 -2.63706 D49 -1.90246 0.00001 0.00000 0.06413 0.06413 -1.83833 D50 2.59452 -0.00102 0.00000 0.01132 0.01140 2.60593 D51 -0.09815 0.00015 0.00000 0.02472 0.02473 -0.07342 D52 0.16211 0.00039 0.00000 0.00479 0.00478 0.16689 D53 -2.98549 0.00054 0.00000 0.00491 0.00492 -2.98057 D54 2.99790 -0.00113 0.00000 0.02020 0.02030 3.01820 D55 -0.15291 -0.00068 0.00000 0.01081 0.01081 -0.14210 D56 -1.87136 -0.00150 0.00000 -0.05510 -0.05515 -1.92651 D57 0.08281 0.00061 0.00000 -0.02353 -0.02343 0.05938 D58 2.81227 -0.00057 0.00000 -0.03365 -0.03355 2.77872 D59 1.25990 -0.00100 0.00000 -0.06554 -0.06561 1.19430 D60 -3.06912 0.00111 0.00000 -0.03397 -0.03389 -3.10300 D61 -0.33965 -0.00006 0.00000 -0.04409 -0.04401 -0.38366 Item Value Threshold Converged? Maximum Force 0.007914 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.538985 0.001800 NO RMS Displacement 0.108605 0.001200 NO Predicted change in Energy=-1.931056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171427 -0.028459 0.048152 2 6 0 0.202459 -0.049954 1.554396 3 6 0 1.381829 -0.281595 2.267529 4 6 0 1.392816 -0.352467 3.659087 5 6 0 0.243379 -0.174989 4.432413 6 6 0 0.266004 -0.310708 5.950074 7 8 0 -0.745832 -1.127565 6.496830 8 1 0 -0.515629 -2.036028 6.215889 9 1 0 0.085965 0.681326 6.381895 10 1 0 1.267696 -0.627925 6.277162 11 1 0 -0.544504 0.460397 4.036921 12 1 0 2.294112 -0.720611 4.147089 13 1 0 2.264903 -0.607356 1.719436 14 1 0 -0.549178 0.572133 2.035034 15 1 0 -0.856093 -0.050673 -0.328666 16 1 0 0.638473 0.895958 -0.318220 17 1 0 0.705767 -0.877412 -0.389865 18 6 0 -1.094612 -1.742828 2.174539 19 6 0 -0.299805 -2.880757 1.662239 20 8 0 0.304194 -3.499876 2.782406 21 6 0 -0.223709 -2.971243 3.939447 22 8 0 0.045147 -3.431463 5.029814 23 6 0 -1.076007 -1.822312 3.578814 24 1 0 -1.834761 -1.476226 4.263587 25 8 0 -0.118114 -3.292619 0.550995 26 1 0 -1.922897 -1.371047 1.584376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506717 0.000000 3 C 2.540627 1.397543 0.000000 4 C 3.825653 2.436839 1.393405 0.000000 5 C 4.387299 2.881022 2.448297 1.396689 0.000000 6 C 5.909424 4.403864 3.847993 2.553444 1.523886 7 O 6.605668 5.146664 4.809324 3.636947 2.479467 8 H 6.522527 5.117582 4.718890 3.607461 2.687070 9 H 6.373963 4.883962 4.419784 3.192221 2.135073 10 H 6.353088 4.875786 4.026180 2.635498 2.158118 11 H 4.081889 2.642223 2.718834 2.134647 1.086687 12 H 4.667564 3.398066 2.134887 1.089041 2.141173 13 H 2.740612 2.142804 1.089195 2.141903 3.410828 14 H 2.197199 1.087642 2.124075 2.695139 2.633204 15 H 1.094661 2.160198 3.435381 4.588120 4.887961 16 H 1.098593 2.142791 2.936887 4.236339 4.885851 17 H 1.094577 2.172132 2.806029 4.140243 4.895055 18 C 3.010555 2.220989 2.876910 3.213143 3.057177 19 C 3.311034 2.877037 3.154348 3.639316 3.910255 20 O 4.420918 3.663375 3.432744 3.443813 3.712290 21 C 4.894721 3.795262 3.550672 3.090266 2.877538 22 O 6.034347 4.851585 4.397568 3.629783 3.316747 23 C 4.152058 2.978926 3.183432 2.874366 2.276639 24 H 4.887813 3.677530 3.969614 3.470664 2.457719 25 O 3.315332 3.409465 3.776583 4.537360 4.991562 26 H 2.923820 2.502664 3.546099 4.041768 3.772880 6 7 8 9 10 6 C 0.000000 7 O 1.410677 0.000000 8 H 1.912677 0.978379 0.000000 9 H 1.096821 1.994287 2.788097 0.000000 10 H 1.100454 2.086190 2.273050 1.766803 0.000000 11 H 2.216232 2.934844 3.313740 2.438279 3.080128 12 H 2.744448 3.863697 3.728927 3.440305 2.366290 13 H 4.688485 5.670859 5.476363 5.305374 4.665588 14 H 4.095299 4.778626 4.927796 4.394375 4.768314 15 H 6.383518 6.910807 6.847535 6.815785 6.962805 16 H 6.394239 7.242642 7.254176 6.726283 6.798324 17 H 6.380390 7.042463 6.816904 6.976428 6.695316 18 C 4.261092 4.379771 4.093128 4.997212 4.863643 19 C 5.030986 5.161967 4.636365 5.925573 5.369342 20 O 4.495150 4.530713 3.821487 5.521449 4.624906 21 C 3.370591 3.195617 2.478312 4.404851 3.630474 22 O 3.261099 2.843542 1.915329 4.329529 3.303079 23 C 3.115897 3.017699 2.704415 3.933910 3.768366 24 H 2.935283 2.508925 2.421770 3.582101 3.794646 25 O 6.179756 6.358808 5.816189 7.059269 6.466069 26 H 4.997492 5.057368 4.886053 5.591418 5.723142 11 12 13 14 15 11 H 0.000000 12 H 3.076468 0.000000 13 H 3.795207 2.430469 0.000000 14 H 2.005008 3.770446 3.067548 0.000000 15 H 4.406430 5.514072 3.774286 2.463567 0.000000 16 H 4.533917 5.029257 3.009530 2.655783 1.769166 17 H 4.790547 4.809510 2.636852 3.091311 1.768233 18 C 2.936884 4.052078 3.575299 2.382437 3.030893 19 C 4.106374 4.191553 3.427733 3.481898 3.504644 20 O 4.240031 3.680550 3.652528 4.227064 4.787697 21 C 3.447979 3.383472 4.087738 4.035868 5.210223 22 O 4.059569 3.631221 4.884823 5.034949 6.399631 23 C 2.388121 3.590876 4.011869 2.897270 4.295983 24 H 2.338087 4.199061 4.902538 3.288608 4.907013 25 O 5.139904 5.036462 3.775535 4.162270 3.439277 26 H 3.356953 4.977322 4.259007 2.422013 2.557575 16 17 18 19 20 16 H 0.000000 17 H 1.776092 0.000000 18 C 4.022515 3.250612 0.000000 19 C 4.366481 3.039029 1.479545 0.000000 20 O 5.389711 4.135443 2.326668 1.415238 0.000000 21 C 5.816041 4.898061 2.319995 2.280275 1.377272 22 O 6.905076 6.027646 3.507582 3.429698 2.263322 23 C 5.051269 4.451738 1.406646 2.322942 2.313751 24 H 5.721634 5.335492 2.232267 3.331037 3.296086 25 O 4.344207 2.719784 2.447712 1.198959 2.280460 26 H 3.914052 3.324331 1.082852 2.218043 3.305620 21 22 23 24 25 21 C 0.000000 22 O 1.213667 0.000000 23 C 1.475299 2.439621 0.000000 24 H 2.221627 2.818530 1.079072 0.000000 25 O 3.405296 4.483943 3.499578 4.475432 0.000000 26 H 3.315754 4.470968 2.213289 2.682722 2.831528 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.083022 -1.564746 -0.330867 2 6 0 -1.580175 -1.519664 -0.232801 3 6 0 -0.917173 -1.547994 0.997139 4 6 0 0.470368 -1.452656 1.082101 5 6 0 1.289517 -1.347603 -0.044264 6 6 0 2.800679 -1.189172 0.072002 7 8 0 3.359021 -0.152175 -0.704464 8 1 0 3.043117 0.673955 -0.286206 9 1 0 3.267973 -2.104957 -0.310086 10 1 0 3.081915 -1.101729 1.132312 11 1 0 0.941700 -1.794898 -0.971538 12 1 0 0.914447 -1.289433 2.063000 13 1 0 -1.506144 -1.443358 1.907364 14 1 0 -1.054518 -1.944107 -1.085149 15 1 0 -3.423084 -1.316903 -1.341418 16 1 0 -3.438363 -2.578632 -0.101356 17 1 0 -3.565016 -0.869075 0.363267 18 6 0 -0.964269 0.436620 -1.085095 19 6 0 -1.538428 1.352744 -0.075089 20 8 0 -0.459619 1.841108 0.699876 21 6 0 0.730871 1.470706 0.114714 22 8 0 1.796700 1.880097 0.526290 23 6 0 0.435445 0.538871 -0.990236 24 1 0 1.157074 0.388967 -1.778383 25 8 0 -2.667234 1.689272 0.148626 26 1 0 -1.512919 0.251110 -2.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0505864 0.6023378 0.4475006 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.7394249821 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 -0.008071 -0.001223 -0.020464 Ang= -2.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.104670218 A.U. after 14 cycles NFock= 14 Conv=0.32D-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 -0.000418280 -0.000155496 -0.000351253 2 6 0.000764242 0.000984488 -0.004633396 3 6 -0.003044179 -0.002114876 -0.004272169 4 6 -0.001487862 0.001628904 0.005454315 5 6 0.002636527 -0.001916509 0.000354702 6 6 0.000937125 0.006159510 0.000258357 7 8 -0.000787052 -0.003605566 -0.002650371 8 1 -0.002815222 -0.003041726 0.002556218 9 1 0.002284261 0.001753071 -0.000727266 10 1 0.000378795 -0.001464467 -0.000830311 11 1 -0.000358422 -0.000718049 0.001108716 12 1 -0.000316315 -0.000112741 0.000719789 13 1 -0.000202126 -0.000067856 0.000335266 14 1 -0.000144286 -0.000910116 -0.000539634 15 1 0.000365678 0.000209119 -0.000332186 16 1 -0.000346498 -0.000023432 -0.000608853 17 1 0.000217343 0.000072695 0.001007167 18 6 -0.000348559 0.000855673 0.006915300 19 6 0.001517799 0.001619100 0.004625012 20 8 0.001954791 -0.002726370 -0.003432899 21 6 0.000092579 0.002524618 0.002201734 22 8 -0.000205834 -0.000048615 -0.002283801 23 6 -0.000498954 -0.000037971 -0.004632752 24 1 -0.001331676 -0.000360681 0.000173197 25 8 0.000155496 0.000205226 -0.000150473 26 1 0.001000628 0.001292066 -0.000264410 ------------------------------------------------------------------- Cartesian Forces: Max 0.006915300 RMS 0.002095124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010118383 RMS 0.002426110 Search for a saddle point. Step number 49 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05408 -0.00097 0.00204 0.01151 0.01396 Eigenvalues --- 0.01452 0.01964 0.02135 0.02273 0.02317 Eigenvalues --- 0.02571 0.03160 0.03577 0.04189 0.04782 Eigenvalues --- 0.05396 0.05862 0.06136 0.06487 0.06965 Eigenvalues --- 0.07136 0.07335 0.07598 0.08738 0.09287 Eigenvalues --- 0.11740 0.12720 0.13770 0.14154 0.15232 Eigenvalues --- 0.15675 0.15865 0.15998 0.16039 0.16129 Eigenvalues --- 0.17012 0.18465 0.20402 0.21262 0.22405 Eigenvalues --- 0.24492 0.24966 0.25683 0.26855 0.28151 Eigenvalues --- 0.32099 0.32499 0.33387 0.33539 0.33801 Eigenvalues --- 0.34353 0.34440 0.34454 0.34919 0.34955 Eigenvalues --- 0.34968 0.35247 0.35466 0.35672 0.35846 Eigenvalues --- 0.39055 0.41142 0.43713 0.44685 0.46317 Eigenvalues --- 0.47044 0.49138 0.52390 0.53917 0.59193 Eigenvalues --- 1.03234 1.03483 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 0.60526 -0.26487 0.21513 -0.19381 0.18133 D61 D50 D19 D46 D10 1 0.17761 0.17296 0.15677 -0.14917 -0.13499 RFO step: Lambda0=5.747240433D-06 Lambda=-2.93009399D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10535228 RMS(Int)= 0.00867323 Iteration 2 RMS(Cart)= 0.01038268 RMS(Int)= 0.00014183 Iteration 3 RMS(Cart)= 0.00012977 RMS(Int)= 0.00008254 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84728 0.00029 0.00000 0.00185 0.00185 2.84914 R2 2.06861 -0.00023 0.00000 -0.00091 -0.00091 2.06770 R3 2.07604 0.00004 0.00000 -0.00063 -0.00063 2.07541 R4 2.06845 -0.00035 0.00000 -0.00042 -0.00042 2.06803 R5 2.64097 0.00245 0.00000 0.00268 0.00268 2.64365 R6 2.05535 -0.00066 0.00000 -0.00053 -0.00053 2.05481 R7 2.63315 0.00930 0.00000 0.00557 0.00557 2.63872 R8 2.05828 -0.00031 0.00000 -0.00003 -0.00003 2.05825 R9 2.63936 -0.00195 0.00000 -0.00503 -0.00503 2.63433 R10 2.05799 0.00010 0.00000 0.00068 0.00068 2.05867 R11 2.87973 -0.00137 0.00000 -0.01005 -0.01005 2.86967 R12 2.05354 -0.00056 0.00000 -0.00030 -0.00030 2.05324 R13 4.30222 -0.00494 0.00000 0.00090 0.00090 4.30312 R14 2.66579 0.00640 0.00000 0.01105 0.01105 2.67685 R15 2.07269 0.00092 0.00000 0.00302 0.00302 2.07571 R16 2.07956 0.00052 0.00000 -0.00155 -0.00155 2.07800 R17 1.84887 0.00143 0.00000 -0.00094 -0.00094 1.84793 R18 2.79594 -0.00013 0.00000 0.00545 0.00544 2.80137 R19 2.65818 -0.00775 0.00000 -0.00820 -0.00816 2.65002 R20 2.04629 -0.00018 0.00000 -0.00096 -0.00096 2.04533 R21 2.67441 -0.00214 0.00000 -0.01741 -0.01745 2.65696 R22 2.26570 0.00009 0.00000 0.00364 0.00364 2.26934 R23 2.60267 0.00159 0.00000 0.01840 0.01838 2.62105 R24 2.29350 -0.00208 0.00000 -0.00322 -0.00322 2.29028 R25 2.78791 0.00038 0.00000 -0.00853 -0.00850 2.77942 R26 2.03915 0.00093 0.00000 0.00206 0.00206 2.04121 A1 1.94246 0.00078 0.00000 0.00236 0.00235 1.94481 A2 1.91414 0.00106 0.00000 0.00697 0.00697 1.92111 A3 1.95943 -0.00167 0.00000 -0.01153 -0.01153 1.94790 A4 1.87689 -0.00069 0.00000 0.00048 0.00046 1.87735 A5 1.88046 0.00038 0.00000 0.00303 0.00303 1.88349 A6 1.88772 0.00015 0.00000 -0.00103 -0.00101 1.88670 A7 2.12923 -0.00116 0.00000 -0.00450 -0.00458 2.12465 A8 2.00355 0.00024 0.00000 0.01094 0.01087 2.01443 A9 2.04035 0.00109 0.00000 0.00403 0.00394 2.04429 A10 2.12314 0.01012 0.00000 0.01516 0.01516 2.13830 A11 2.06802 -0.00487 0.00000 -0.00490 -0.00490 2.06312 A12 2.07252 -0.00517 0.00000 -0.01108 -0.01108 2.06144 A13 2.14123 0.00679 0.00000 0.00879 0.00872 2.14995 A14 2.06148 -0.00290 0.00000 -0.00484 -0.00491 2.05657 A15 2.06683 -0.00402 0.00000 -0.00751 -0.00758 2.05926 A16 2.12691 0.00085 0.00000 -0.00475 -0.00472 2.12219 A17 2.05949 0.00043 0.00000 0.01483 0.01483 2.07432 A18 1.74914 -0.00479 0.00000 0.01035 0.01031 1.75945 A19 2.01008 -0.00085 0.00000 -0.00605 -0.00612 2.00397 A20 1.89396 0.00386 0.00000 -0.01343 -0.01344 1.88052 A21 1.43684 -0.00001 0.00000 -0.00402 -0.00412 1.43272 A22 2.01188 -0.00144 0.00000 -0.01877 -0.01885 1.99303 A23 1.88505 -0.00106 0.00000 0.00320 0.00329 1.88834 A24 1.91262 -0.00023 0.00000 -0.00193 -0.00210 1.91052 A25 1.82699 0.00207 0.00000 0.02259 0.02266 1.84965 A26 1.95064 0.00064 0.00000 -0.00522 -0.00542 1.94522 A27 1.86828 0.00016 0.00000 0.00314 0.00315 1.87143 A28 1.83135 0.00843 0.00000 0.00921 0.00921 1.84056 A29 1.87036 -0.00025 0.00000 -0.00412 -0.00410 1.86626 A30 2.07860 0.00045 0.00000 0.00145 0.00146 2.08006 A31 2.18170 0.00025 0.00000 0.00393 0.00390 2.18559 A32 1.86676 0.00224 0.00000 0.00833 0.00828 1.87504 A33 2.30034 -0.00124 0.00000 -0.00934 -0.00931 2.29103 A34 2.11606 -0.00100 0.00000 0.00101 0.00104 2.11710 A35 1.91075 -0.00324 0.00000 -0.00753 -0.00761 1.90314 A36 2.12268 -0.00123 0.00000 -0.00519 -0.00521 2.11748 A37 1.89124 0.00031 0.00000 -0.00124 -0.00124 1.89000 A38 2.26908 0.00091 0.00000 0.00659 0.00657 2.27565 A39 1.91887 -0.00593 0.00000 -0.00667 -0.00679 1.91208 A40 1.70828 0.00020 0.00000 -0.04076 -0.04081 1.66747 A41 1.50825 0.00378 0.00000 0.03711 0.03718 1.54543 A42 1.87097 0.00108 0.00000 0.00415 0.00385 1.87481 A43 2.22195 -0.00029 0.00000 -0.00330 -0.00343 2.21851 A44 2.09540 -0.00003 0.00000 0.00081 0.00123 2.09663 D1 2.92660 -0.00059 0.00000 0.11353 0.11351 3.04011 D2 -0.71756 0.00011 0.00000 0.13717 0.13718 -0.58038 D3 -1.28193 -0.00029 0.00000 0.12008 0.12008 -1.16185 D4 1.35710 0.00041 0.00000 0.14372 0.14375 1.50085 D5 0.81710 -0.00046 0.00000 0.11602 0.11599 0.93310 D6 -2.82705 0.00023 0.00000 0.13965 0.13966 -2.68739 D7 -3.09655 0.00046 0.00000 0.02496 0.02495 -3.07159 D8 -0.16859 0.00018 0.00000 0.01909 0.01908 -0.14951 D9 0.55753 -0.00001 0.00000 -0.00092 -0.00091 0.55662 D10 -2.79771 -0.00028 0.00000 -0.00679 -0.00678 -2.80448 D11 -0.02060 0.00006 0.00000 0.00250 0.00251 -0.01809 D12 2.94132 -0.00127 0.00000 -0.02154 -0.02154 2.91978 D13 -2.94801 0.00029 0.00000 0.00764 0.00765 -2.94037 D14 0.01390 -0.00104 0.00000 -0.01640 -0.01640 -0.00250 D15 3.09878 -0.00184 0.00000 -0.04312 -0.04314 3.05564 D16 -0.49928 -0.00099 0.00000 -0.03445 -0.03444 -0.53372 D17 1.01363 -0.00343 0.00000 -0.03142 -0.03139 0.98224 D18 0.13739 -0.00063 0.00000 -0.01928 -0.01932 0.11807 D19 2.82252 0.00023 0.00000 -0.01061 -0.01062 2.81189 D20 -1.94776 -0.00222 0.00000 -0.00758 -0.00756 -1.95533 D21 -2.28997 0.00104 0.00000 -0.19723 -0.19730 -2.48727 D22 1.95778 0.00004 0.00000 -0.21660 -0.21663 1.74116 D23 -0.07170 0.00056 0.00000 -0.22109 -0.22108 -0.29278 D24 1.29613 -0.00009 0.00000 -0.21074 -0.21077 1.08536 D25 -0.73931 -0.00109 0.00000 -0.23012 -0.23009 -0.96940 D26 -2.76879 -0.00056 0.00000 -0.23461 -0.23455 -3.00334 D27 -0.27642 -0.00161 0.00000 -0.19775 -0.19779 -0.47421 D28 -2.31185 -0.00261 0.00000 -0.21713 -0.21712 -2.52897 D29 1.94185 -0.00209 0.00000 -0.22162 -0.22157 1.72028 D30 -0.87191 -0.00039 0.00000 0.09052 0.09043 -0.78148 D31 1.07547 -0.00084 0.00000 0.07502 0.07527 1.15074 D32 -3.11567 -0.00040 0.00000 0.08013 0.07992 -3.03575 D33 -3.11918 -0.00056 0.00000 0.09683 0.09678 -3.02240 D34 -1.17180 -0.00101 0.00000 0.08133 0.08163 -1.09017 D35 0.92025 -0.00057 0.00000 0.08644 0.08627 1.00652 D36 1.17357 0.00033 0.00000 0.10447 0.10438 1.27795 D37 3.12095 -0.00012 0.00000 0.08897 0.08922 -3.07301 D38 -1.07019 0.00031 0.00000 0.09408 0.09387 -0.97632 D39 1.20840 0.00048 0.00000 0.14995 0.15006 1.35846 D40 -3.00673 -0.00023 0.00000 0.15886 0.15880 -2.84793 D41 -0.99051 0.00144 0.00000 0.17288 0.17283 -0.81768 D42 -0.12661 -0.00025 0.00000 0.01542 0.01536 -0.11125 D43 3.02171 0.00010 0.00000 0.01389 0.01387 3.03559 D44 -2.73054 -0.00103 0.00000 0.01228 0.01223 -2.71831 D45 0.41777 -0.00068 0.00000 0.01075 0.01075 0.42852 D46 1.88122 -0.00110 0.00000 -0.07384 -0.07386 1.80735 D47 0.04229 0.00066 0.00000 -0.02633 -0.02631 0.01598 D48 -2.63706 -0.00114 0.00000 -0.03073 -0.03078 -2.66784 D49 -1.83833 -0.00021 0.00000 -0.07168 -0.07169 -1.91003 D50 2.60593 0.00156 0.00000 -0.02416 -0.02414 2.58179 D51 -0.07342 -0.00024 0.00000 -0.02857 -0.02861 -0.10203 D52 0.16689 -0.00086 0.00000 0.00075 0.00076 0.16764 D53 -2.98057 -0.00116 0.00000 0.00203 0.00201 -2.97856 D54 3.01820 0.00190 0.00000 -0.02493 -0.02487 2.99333 D55 -0.14210 0.00139 0.00000 -0.01669 -0.01668 -0.15878 D56 -1.92651 0.00490 0.00000 0.04925 0.04919 -1.87731 D57 0.05938 -0.00115 0.00000 0.02693 0.02698 0.08637 D58 2.77872 0.00039 0.00000 0.02956 0.02954 2.80826 D59 1.19430 0.00429 0.00000 0.05823 0.05820 1.25249 D60 -3.10300 -0.00176 0.00000 0.03591 0.03599 -3.06701 D61 -0.38366 -0.00022 0.00000 0.03854 0.03854 -0.34512 Item Value Threshold Converged? Maximum Force 0.010118 0.000450 NO RMS Force 0.002426 0.000300 NO Maximum Displacement 0.558349 0.001800 NO RMS Displacement 0.108832 0.001200 NO Predicted change in Energy=-2.080864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123656 -0.029198 0.025186 2 6 0 0.156939 -0.027670 1.532516 3 6 0 1.344692 -0.233252 2.242492 4 6 0 1.381437 -0.316513 3.635873 5 6 0 0.249488 -0.182190 4.438348 6 6 0 0.311058 -0.388072 5.941631 7 8 0 -0.828432 -1.028986 6.486919 8 1 0 -0.718990 -1.977853 6.277339 9 1 0 0.361291 0.598854 6.421190 10 1 0 1.236027 -0.923390 6.200584 11 1 0 -0.561563 0.455825 4.098240 12 1 0 2.296020 -0.684481 4.099481 13 1 0 2.230721 -0.537101 1.686665 14 1 0 -0.612520 0.569646 2.015732 15 1 0 -0.900762 0.044489 -0.352129 16 1 0 0.683288 0.831445 -0.365046 17 1 0 0.569474 -0.939758 -0.386809 18 6 0 -1.045338 -1.750906 2.168572 19 6 0 -0.175943 -2.862746 1.715202 20 8 0 0.387509 -3.451034 2.861188 21 6 0 -0.232634 -2.931684 3.987894 22 8 0 -0.026582 -3.392978 5.089534 23 6 0 -1.085713 -1.809125 3.569110 24 1 0 -1.880584 -1.462548 4.213168 25 8 0 0.079314 -3.270541 0.614897 26 1 0 -1.858822 -1.424531 1.533602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507698 0.000000 3 C 2.539491 1.398960 0.000000 4 C 3.834270 2.450906 1.396350 0.000000 5 C 4.417606 2.911409 2.454356 1.394029 0.000000 6 C 5.930281 4.426505 3.843957 2.543099 1.518565 7 O 6.607575 5.149728 4.834338 3.676901 2.464878 8 H 6.602782 5.204211 4.856172 3.761541 2.746679 9 H 6.431157 4.932892 4.372756 3.104285 2.134055 10 H 6.338178 4.874178 4.019278 2.639543 2.151305 11 H 4.158670 2.707942 2.748169 2.141387 1.086527 12 H 4.663522 3.405345 2.134722 1.089401 2.134342 13 H 2.730971 2.140994 1.089181 2.137605 3.409253 14 H 2.205185 1.087360 2.127615 2.717720 2.679064 15 H 1.094179 2.162365 3.442566 4.609004 4.931849 16 H 1.098259 2.148456 2.893145 4.220494 4.928309 17 H 1.094356 2.164693 2.830784 4.150866 4.894736 18 C 2.987462 2.195354 2.832133 3.178001 3.047840 19 C 3.312840 2.860391 3.082954 3.549326 3.844723 20 O 4.452133 3.679395 3.413664 3.378350 3.632055 21 C 4.924879 3.822820 3.579933 3.093262 2.827556 22 O 6.081547 4.900138 4.468770 3.682429 3.287768 23 C 4.146096 2.977495 3.185931 2.884298 2.277115 24 H 4.859080 3.660091 3.974561 3.505346 2.495443 25 O 3.294849 3.371092 3.670881 4.421324 4.917891 26 H 2.855257 2.452450 3.490583 4.018274 3.798149 6 7 8 9 10 6 C 0.000000 7 O 1.416526 0.000000 8 H 1.923825 0.977880 0.000000 9 H 1.098418 2.017331 2.797699 0.000000 10 H 1.099632 2.086895 2.222583 1.769480 0.000000 11 H 2.207198 2.825186 3.270482 2.503640 3.090861 12 H 2.724234 3.947245 3.937787 3.283360 2.365438 13 H 4.670338 5.713389 5.643656 5.215447 4.638330 14 H 4.145227 4.753289 4.966124 4.511898 4.812409 15 H 6.423943 6.923162 6.933453 6.912160 6.959936 16 H 6.434280 7.259196 7.347096 6.797851 6.818539 17 H 6.357695 7.015001 6.866487 6.982801 6.621050 18 C 4.234749 4.383644 4.127951 5.058135 4.706010 19 C 4.921777 5.153416 4.678785 5.866653 5.086592 20 O 4.344734 4.526671 3.881326 5.392206 4.273234 21 C 3.253099 3.196930 2.527429 4.328784 3.329596 22 O 3.141581 2.860788 1.973041 4.225929 2.987888 23 C 3.098260 3.031241 2.738150 4.003316 3.619345 24 H 2.990883 2.542626 2.423973 3.761748 3.735476 25 O 6.061059 6.350529 5.862729 6.983177 6.168226 26 H 5.021290 5.074792 4.910034 5.736855 5.622274 11 12 13 14 15 11 H 0.000000 12 H 3.076699 0.000000 13 H 3.820791 2.418195 0.000000 14 H 2.086239 3.791365 3.068745 0.000000 15 H 4.482191 5.528801 3.781681 2.442466 0.000000 16 H 4.648834 4.983065 2.911526 2.723189 1.768807 17 H 4.831414 4.813826 2.687223 3.073697 1.769615 18 C 2.971080 4.003791 3.526772 2.365513 3.098110 19 C 4.103716 4.066968 3.346860 3.473072 3.640225 20 O 4.206493 3.581843 3.642518 4.228560 4.919729 21 C 3.405230 3.384740 4.134949 4.036465 5.304697 22 O 4.010257 3.702788 4.983068 5.049156 6.495543 23 C 2.384263 3.603086 4.019997 2.880181 4.341222 24 H 2.330919 4.249980 4.913502 3.250619 4.906440 25 O 5.141032 4.872763 3.639908 4.145842 3.589584 26 H 3.434529 4.939040 4.187520 2.400512 2.575244 16 17 18 19 20 16 H 0.000000 17 H 1.774989 0.000000 18 C 4.009476 3.129784 0.000000 19 C 4.325824 2.944822 1.482424 0.000000 20 O 5.369887 4.109635 2.328777 1.406003 0.000000 21 C 5.826503 4.873312 2.316173 2.274444 1.387000 22 O 6.935568 6.030249 3.502325 3.419001 2.267238 23 C 5.057623 4.375469 1.402328 2.318355 2.316765 24 H 5.726769 5.237927 2.227365 3.332594 3.305476 25 O 4.260441 2.583838 2.447047 1.200885 2.274508 26 H 3.893149 3.133624 1.082342 2.221153 3.303816 21 22 23 24 25 21 C 0.000000 22 O 1.211965 0.000000 23 C 1.470804 2.437630 0.000000 24 H 2.219200 2.816363 1.080160 0.000000 25 O 3.404298 4.477565 3.495769 4.478570 0.000000 26 H 3.307499 4.458312 2.211086 2.679924 2.829866 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.152957 -1.455879 -0.393840 2 6 0 -1.650039 -1.473239 -0.275144 3 6 0 -1.010560 -1.513017 0.968469 4 6 0 0.377938 -1.447287 1.100929 5 6 0 1.244801 -1.358070 0.012854 6 6 0 2.740925 -1.177807 0.200358 7 8 0 3.347237 -0.325864 -0.755218 8 1 0 3.126551 0.583380 -0.470921 9 1 0 3.222180 -2.157842 0.080152 10 1 0 2.943422 -0.839310 1.226811 11 1 0 0.955303 -1.819422 -0.927298 12 1 0 0.786257 -1.271956 2.095578 13 1 0 -1.617990 -1.388582 1.863936 14 1 0 -1.120193 -1.908045 -1.119276 15 1 0 -3.470425 -1.321470 -1.432289 16 1 0 -3.569980 -2.408437 -0.040432 17 1 0 -3.594825 -0.650019 0.200260 18 6 0 -0.955403 0.451229 -1.071059 19 6 0 -1.463995 1.370099 -0.024831 20 8 0 -0.355474 1.827170 0.709411 21 6 0 0.807794 1.435047 0.063797 22 8 0 1.893255 1.839228 0.420547 23 6 0 0.444804 0.507757 -1.018625 24 1 0 1.135317 0.322734 -1.828381 25 8 0 -2.579347 1.725520 0.243104 26 1 0 -1.540831 0.297541 -1.968343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0676772 0.6013868 0.4516338 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.1072760742 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999843 0.005378 0.000693 0.016888 Ang= 2.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106481381 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 0.000100000 0.000324164 -0.000036373 2 6 -0.000275941 -0.000719479 -0.001146327 3 6 -0.000632250 -0.000770032 -0.000635097 4 6 -0.000116636 0.000419587 0.000796288 5 6 -0.000368981 -0.000715970 0.000350640 6 6 0.000447515 0.000561089 0.000130026 7 8 -0.000054926 -0.000242796 -0.000894404 8 1 -0.000365215 -0.000309063 0.000507028 9 1 0.000414981 0.000250077 -0.000187110 10 1 0.000014580 -0.000315287 -0.000078416 11 1 -0.000106561 -0.000110744 0.000264148 12 1 -0.000086374 0.000010611 0.000026069 13 1 -0.000132881 -0.000027226 0.000030579 14 1 0.000387138 0.000187290 -0.000289373 15 1 -0.000005227 -0.000023613 -0.000128769 16 1 -0.000353726 0.000050913 -0.000276048 17 1 0.000337547 -0.000071821 0.000353499 18 6 0.000116041 0.000689282 0.001467849 19 6 0.000096013 0.000807036 0.000517956 20 8 0.000349104 -0.000602085 0.000002740 21 6 0.000514933 0.000133518 0.000062725 22 8 -0.000203853 -0.000071323 -0.000320829 23 6 0.000128035 -0.000029992 -0.000576450 24 1 -0.000347153 -0.000073354 -0.000096738 25 8 0.000125301 0.000402968 0.000238079 26 1 0.000018537 0.000246248 -0.000081694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467849 RMS 0.000414576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002933743 RMS 0.000750555 Search for a saddle point. Step number 50 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05414 -0.00415 0.00191 0.01145 0.01410 Eigenvalues --- 0.01446 0.01929 0.02135 0.02269 0.02318 Eigenvalues --- 0.02542 0.03197 0.03575 0.04194 0.04794 Eigenvalues --- 0.05412 0.05859 0.06204 0.06505 0.06982 Eigenvalues --- 0.07135 0.07328 0.07610 0.08968 0.09297 Eigenvalues --- 0.11722 0.12741 0.13768 0.14170 0.15241 Eigenvalues --- 0.15683 0.15869 0.16002 0.16041 0.16158 Eigenvalues --- 0.17020 0.18508 0.20396 0.21471 0.22421 Eigenvalues --- 0.24502 0.24976 0.25718 0.27228 0.28256 Eigenvalues --- 0.32110 0.32502 0.33401 0.33677 0.33847 Eigenvalues --- 0.34354 0.34441 0.34463 0.34919 0.34956 Eigenvalues --- 0.34969 0.35258 0.35471 0.35692 0.35855 Eigenvalues --- 0.39135 0.41198 0.43699 0.44693 0.46335 Eigenvalues --- 0.47142 0.49152 0.53100 0.54235 0.59455 Eigenvalues --- 1.03235 1.03502 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 -0.59963 0.26607 -0.21132 0.18846 -0.18394 D61 D50 D19 D46 D1 1 -0.18295 -0.17619 -0.15932 0.15170 0.13199 RFO step: Lambda0=1.399287592D-05 Lambda=-4.16536848D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07348519 RMS(Int)= 0.01712479 Iteration 2 RMS(Cart)= 0.02252872 RMS(Int)= 0.00079314 Iteration 3 RMS(Cart)= 0.00083561 RMS(Int)= 0.00004769 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00004768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84914 0.00008 0.00000 -0.00211 -0.00211 2.84702 R2 2.06770 0.00005 0.00000 0.00005 0.00005 2.06775 R3 2.07541 -0.00004 0.00000 0.00158 0.00158 2.07699 R4 2.06803 0.00006 0.00000 -0.00282 -0.00282 2.06522 R5 2.64365 0.00056 0.00000 0.00038 0.00038 2.64403 R6 2.05481 -0.00030 0.00000 0.00091 0.00091 2.05572 R7 2.63872 0.00207 0.00000 -0.00252 -0.00252 2.63620 R8 2.05825 -0.00012 0.00000 0.00002 0.00002 2.05827 R9 2.63433 0.00019 0.00000 0.00161 0.00161 2.63595 R10 2.05867 -0.00006 0.00000 0.00057 0.00057 2.05924 R11 2.86967 -0.00049 0.00000 0.00032 0.00032 2.87000 R12 2.05324 -0.00007 0.00000 0.00031 0.00031 2.05355 R13 4.30312 -0.00200 0.00000 -0.05164 -0.05164 4.25148 R14 2.67685 0.00044 0.00000 0.00404 0.00404 2.68089 R15 2.07571 0.00016 0.00000 0.00061 0.00061 2.07632 R16 2.07800 0.00015 0.00000 -0.00173 -0.00173 2.07627 R17 1.84793 0.00015 0.00000 -0.00190 -0.00190 1.84603 R18 2.80137 -0.00044 0.00000 0.00005 0.00006 2.80143 R19 2.65002 -0.00183 0.00000 0.00288 0.00289 2.65291 R20 2.04533 0.00011 0.00000 -0.00165 -0.00165 2.04368 R21 2.65696 0.00008 0.00000 -0.00428 -0.00428 2.65268 R22 2.26934 -0.00033 0.00000 0.00167 0.00167 2.27101 R23 2.62105 -0.00005 0.00000 0.00638 0.00637 2.62742 R24 2.29028 -0.00030 0.00000 -0.00173 -0.00173 2.28855 R25 2.77942 0.00028 0.00000 0.00096 0.00096 2.78037 R26 2.04121 0.00017 0.00000 0.00061 0.00061 2.04181 A1 1.94481 0.00021 0.00000 0.00442 0.00441 1.94922 A2 1.92111 0.00052 0.00000 -0.00503 -0.00503 1.91608 A3 1.94790 -0.00070 0.00000 0.00457 0.00457 1.95247 A4 1.87735 -0.00032 0.00000 -0.00326 -0.00326 1.87409 A5 1.88349 0.00023 0.00000 -0.00424 -0.00425 1.87923 A6 1.88670 0.00006 0.00000 0.00329 0.00329 1.88999 A7 2.12465 -0.00040 0.00000 -0.00176 -0.00176 2.12289 A8 2.01443 0.00005 0.00000 -0.00142 -0.00142 2.01301 A9 2.04429 0.00030 0.00000 0.00158 0.00157 2.04586 A10 2.13830 0.00293 0.00000 -0.00396 -0.00396 2.13434 A11 2.06312 -0.00153 0.00000 0.00184 0.00183 2.06496 A12 2.06144 -0.00142 0.00000 0.00157 0.00157 2.06300 A13 2.14995 0.00238 0.00000 -0.01028 -0.01036 2.13959 A14 2.05657 -0.00129 0.00000 0.00438 0.00430 2.06087 A15 2.05926 -0.00117 0.00000 0.00204 0.00196 2.06122 A16 2.12219 -0.00006 0.00000 -0.00565 -0.00562 2.11657 A17 2.07432 0.00035 0.00000 0.00110 0.00091 2.07523 A18 1.75945 -0.00184 0.00000 0.01612 0.01610 1.77555 A19 2.00397 -0.00015 0.00000 -0.00169 -0.00165 2.00232 A20 1.88052 0.00188 0.00000 -0.01293 -0.01292 1.86760 A21 1.43272 -0.00024 0.00000 0.01245 0.01243 1.44514 A22 1.99303 -0.00065 0.00000 -0.00185 -0.00190 1.99113 A23 1.88834 -0.00023 0.00000 0.00519 0.00517 1.89351 A24 1.91052 0.00022 0.00000 -0.00874 -0.00878 1.90174 A25 1.84965 0.00048 0.00000 0.01202 0.01200 1.86165 A26 1.94522 0.00019 0.00000 -0.00485 -0.00491 1.94031 A27 1.87143 0.00001 0.00000 -0.00057 -0.00055 1.87088 A28 1.84056 0.00113 0.00000 -0.00249 -0.00249 1.83807 A29 1.86626 -0.00013 0.00000 0.00350 0.00347 1.86973 A30 2.08006 0.00017 0.00000 0.00299 0.00296 2.08302 A31 2.18559 0.00009 0.00000 0.00155 0.00150 2.18710 A32 1.87504 0.00050 0.00000 -0.00093 -0.00095 1.87409 A33 2.29103 -0.00038 0.00000 -0.00051 -0.00051 2.29052 A34 2.11710 -0.00012 0.00000 0.00147 0.00147 2.11857 A35 1.90314 -0.00063 0.00000 -0.00060 -0.00067 1.90247 A36 2.11748 0.00001 0.00000 -0.00165 -0.00163 2.11585 A37 1.89000 -0.00015 0.00000 -0.00010 -0.00014 1.88986 A38 2.27565 0.00014 0.00000 0.00176 0.00178 2.27742 A39 1.91208 -0.00251 0.00000 0.01720 0.01718 1.92926 A40 1.66747 0.00035 0.00000 -0.00508 -0.00501 1.66246 A41 1.54543 0.00149 0.00000 0.01339 0.01336 1.55879 A42 1.87481 0.00048 0.00000 -0.00430 -0.00436 1.87045 A43 2.21851 -0.00022 0.00000 -0.00305 -0.00337 2.21515 A44 2.09663 0.00001 0.00000 -0.00538 -0.00545 2.09118 D1 3.04011 -0.00023 0.00000 -0.26833 -0.26832 2.77179 D2 -0.58038 -0.00024 0.00000 -0.27147 -0.27147 -0.85185 D3 -1.16185 -0.00015 0.00000 -0.27287 -0.27287 -1.43472 D4 1.50085 -0.00016 0.00000 -0.27602 -0.27602 1.22483 D5 0.93310 -0.00018 0.00000 -0.26913 -0.26914 0.66396 D6 -2.68739 -0.00020 0.00000 -0.27228 -0.27228 -2.95967 D7 -3.07159 0.00018 0.00000 -0.00106 -0.00106 -3.07266 D8 -0.14951 -0.00008 0.00000 -0.00377 -0.00378 -0.15329 D9 0.55662 0.00026 0.00000 0.00293 0.00293 0.55955 D10 -2.80448 -0.00000 0.00000 0.00022 0.00022 -2.80427 D11 -0.01809 -0.00012 0.00000 0.00726 0.00726 -0.01082 D12 2.91978 -0.00067 0.00000 -0.01478 -0.01479 2.90499 D13 -2.94037 0.00016 0.00000 0.00993 0.00994 -2.93043 D14 -0.00250 -0.00040 0.00000 -0.01211 -0.01211 -0.01462 D15 3.05564 -0.00078 0.00000 -0.02003 -0.02003 3.03561 D16 -0.53372 -0.00048 0.00000 -0.03634 -0.03633 -0.57005 D17 0.98224 -0.00170 0.00000 -0.01309 -0.01306 0.96918 D18 0.11807 -0.00021 0.00000 0.00179 0.00177 0.11984 D19 2.81189 0.00009 0.00000 -0.01452 -0.01453 2.79737 D20 -1.95533 -0.00113 0.00000 0.00873 0.00874 -1.94659 D21 -2.48727 0.00035 0.00000 -0.08806 -0.08808 -2.57535 D22 1.74116 0.00029 0.00000 -0.10553 -0.10555 1.63561 D23 -0.29278 0.00029 0.00000 -0.10299 -0.10299 -0.39577 D24 1.08536 -0.00005 0.00000 -0.07308 -0.07309 1.01227 D25 -0.96940 -0.00011 0.00000 -0.09055 -0.09056 -1.05996 D26 -3.00334 -0.00012 0.00000 -0.08802 -0.08800 -3.09133 D27 -0.47421 -0.00059 0.00000 -0.08087 -0.08086 -0.55507 D28 -2.52897 -0.00065 0.00000 -0.09834 -0.09833 -2.62730 D29 1.72028 -0.00065 0.00000 -0.09581 -0.09577 1.62450 D30 -0.78148 -0.00054 0.00000 0.02538 0.02540 -0.75608 D31 1.15074 -0.00046 0.00000 0.02268 0.02260 1.17335 D32 -3.03575 -0.00030 0.00000 0.01844 0.01827 -3.01748 D33 -3.02240 -0.00037 0.00000 0.02935 0.02944 -2.99295 D34 -1.09017 -0.00029 0.00000 0.02665 0.02665 -1.06352 D35 1.00652 -0.00013 0.00000 0.02241 0.02232 1.02884 D36 1.27795 -0.00011 0.00000 0.02738 0.02755 1.30550 D37 -3.07301 -0.00004 0.00000 0.02468 0.02475 -3.04826 D38 -0.97632 0.00012 0.00000 0.02044 0.02042 -0.95590 D39 1.35846 0.00027 0.00000 0.08837 0.08837 1.44683 D40 -2.84793 -0.00006 0.00000 0.10181 0.10183 -2.74610 D41 -0.81768 0.00033 0.00000 0.10561 0.10560 -0.71208 D42 -0.11125 0.00009 0.00000 0.00218 0.00218 -0.10907 D43 3.03559 0.00020 0.00000 -0.00217 -0.00216 3.03343 D44 -2.71831 -0.00014 0.00000 -0.01105 -0.01107 -2.72938 D45 0.42852 -0.00003 0.00000 -0.01539 -0.01541 0.41312 D46 1.80735 -0.00027 0.00000 -0.01377 -0.01378 1.79357 D47 0.01598 0.00014 0.00000 -0.01303 -0.01303 0.00295 D48 -2.66784 -0.00052 0.00000 0.01775 0.01769 -2.65015 D49 -1.91003 0.00001 0.00000 0.00111 0.00111 -1.90891 D50 2.58179 0.00041 0.00000 0.00184 0.00186 2.58365 D51 -0.10203 -0.00025 0.00000 0.03263 0.03258 -0.06945 D52 0.16764 -0.00037 0.00000 0.00989 0.00989 0.17753 D53 -2.97856 -0.00047 0.00000 0.01371 0.01370 -2.96486 D54 2.99333 0.00076 0.00000 -0.01933 -0.01936 2.97397 D55 -0.15878 0.00052 0.00000 -0.01831 -0.01833 -0.17710 D56 -1.87731 0.00210 0.00000 0.00385 0.00383 -1.87349 D57 0.08637 -0.00035 0.00000 0.01939 0.01935 0.10571 D58 2.80826 0.00017 0.00000 -0.00813 -0.00814 2.80011 D59 1.25249 0.00183 0.00000 0.00497 0.00496 1.25745 D60 -3.06701 -0.00062 0.00000 0.02050 0.02048 -3.04654 D61 -0.34512 -0.00010 0.00000 -0.00702 -0.00701 -0.35214 Item Value Threshold Converged? Maximum Force 0.002934 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.497000 0.001800 NO RMS Displacement 0.091046 0.001200 NO Predicted change in Energy=-1.463642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116625 -0.021027 0.031205 2 6 0 0.161299 -0.023758 1.537121 3 6 0 1.355907 -0.230865 2.235456 4 6 0 1.400338 -0.316410 3.627139 5 6 0 0.262760 -0.189669 4.424354 6 6 0 0.321111 -0.422530 5.923998 7 8 0 -0.869229 -0.965795 6.472232 8 1 0 -0.807732 -1.928653 6.319230 9 1 0 0.484290 0.543900 6.420610 10 1 0 1.188892 -1.056178 6.153399 11 1 0 -0.536804 0.469722 4.097553 12 1 0 2.310642 -0.698134 4.088750 13 1 0 2.237091 -0.535932 1.672616 14 1 0 -0.603861 0.574824 2.026639 15 1 0 -0.892215 -0.218512 -0.343667 16 1 0 0.420690 0.964676 -0.348197 17 1 0 0.783011 -0.773874 -0.397171 18 6 0 -1.033263 -1.753151 2.160651 19 6 0 -0.171513 -2.880544 1.731648 20 8 0 0.382784 -3.448704 2.889419 21 6 0 -0.247750 -2.909190 4.004979 22 8 0 -0.064424 -3.365335 5.111758 23 6 0 -1.078314 -1.777786 3.563569 24 1 0 -1.881218 -1.422820 4.193476 25 8 0 0.080104 -3.314290 0.639496 26 1 0 -1.836188 -1.424262 1.515112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506581 0.000000 3 C 2.537434 1.399162 0.000000 4 C 3.829610 2.447252 1.395018 0.000000 5 C 4.398813 2.893776 2.447027 1.394883 0.000000 6 C 5.909994 4.407862 3.835738 2.539991 1.518737 7 O 6.584172 5.128815 4.841655 3.696916 2.465274 8 H 6.635717 5.237959 4.923519 3.836959 2.785781 9 H 6.424859 4.926969 4.344593 3.063128 2.138279 10 H 6.300996 4.840647 4.007407 2.640824 2.144331 11 H 4.147648 2.699386 2.746012 2.142852 1.086692 12 H 4.662173 3.403715 2.136483 1.089703 2.136583 13 H 2.730519 2.142334 1.089192 2.137406 3.404400 14 H 2.203609 1.087841 2.129185 2.715274 2.661676 15 H 1.094206 2.164529 3.421415 4.586141 4.905999 16 H 1.099095 2.144460 2.996533 4.290010 4.912707 17 H 1.092866 2.165799 2.748416 4.097004 4.884574 18 C 2.976077 2.192389 2.833917 3.183902 3.041135 19 C 3.339366 2.882677 3.099618 3.555051 3.831457 20 O 4.470928 3.688905 3.424781 3.375043 3.604406 21 C 4.925966 3.818817 3.588364 3.095395 2.798623 22 O 6.085161 4.898481 4.485015 3.693990 3.265643 23 C 4.122096 2.952922 3.175261 2.878086 2.249788 24 H 4.825028 3.631181 3.966558 3.509059 2.484071 25 O 3.349169 3.411733 3.698956 4.433545 4.911392 26 H 2.825690 2.439641 3.483183 4.020335 3.793876 6 7 8 9 10 6 C 0.000000 7 O 1.418664 0.000000 8 H 1.923253 0.976876 0.000000 9 H 1.098743 2.028264 2.791615 0.000000 10 H 1.098717 2.084631 2.185228 1.768648 0.000000 11 H 2.206362 2.794695 3.280466 2.538647 3.087540 12 H 2.720722 3.982990 4.026597 3.211819 2.376824 13 H 4.664556 5.733264 5.727272 5.175113 4.631068 14 H 4.127916 4.712454 4.973460 4.526810 4.785841 15 H 6.387285 6.856781 6.879384 6.944889 6.873468 16 H 6.424537 7.204780 7.371225 6.782171 6.851622 17 H 6.347753 7.067915 6.998145 6.950388 6.569201 18 C 4.215171 4.385952 4.168387 5.072146 4.622314 19 C 4.884702 5.160059 4.728296 5.843223 4.973017 20 O 4.286048 4.535298 3.935923 5.331088 4.126446 21 C 3.192133 3.201618 2.575032 4.277264 3.180142 22 O 3.077088 2.873394 2.018552 4.158882 2.826309 23 C 3.060512 3.027105 2.773021 3.999329 3.516839 24 H 2.974145 2.534901 2.434558 3.797860 3.660779 25 O 6.028791 6.359046 5.913343 6.962059 6.060661 26 H 5.009559 5.071316 4.938794 5.772537 5.549802 11 12 13 14 15 11 H 0.000000 12 H 3.077648 0.000000 13 H 3.819182 2.422689 0.000000 14 H 2.074663 3.790390 3.070849 0.000000 15 H 4.508261 5.489505 3.736136 2.516125 0.000000 16 H 4.574545 5.101309 3.104001 2.615632 1.767391 17 H 4.846750 4.739502 2.540666 3.101170 1.765693 18 C 2.989854 4.001541 3.523495 2.371037 2.940514 19 C 4.117672 4.059549 3.361853 3.494783 3.451487 20 O 4.202296 3.566604 3.661052 4.231623 4.744746 21 C 3.392517 3.382478 4.152915 4.022313 5.154204 22 O 3.994924 3.715030 5.013002 5.033269 6.352118 23 C 2.372691 3.595342 4.013703 2.849918 4.210994 24 H 2.323438 4.255330 4.909356 3.212072 4.797307 25 O 5.163088 4.870003 3.665952 4.185353 3.390554 26 H 3.456092 4.934276 4.171994 2.403463 2.408314 16 17 18 19 20 16 H 0.000000 17 H 1.776578 0.000000 18 C 3.974277 3.286379 0.000000 19 C 4.411595 3.143413 1.482454 0.000000 20 O 5.473711 4.256356 2.326197 1.403739 0.000000 21 C 5.865474 5.000097 2.314088 2.274790 1.390368 22 O 6.985372 6.146716 3.499545 3.416377 2.268422 23 C 5.006997 4.489970 1.403858 2.322563 2.319753 24 H 5.623674 5.347269 2.227224 3.332964 3.306128 25 O 4.404666 2.832397 2.447581 1.201766 2.274167 26 H 3.777888 3.307572 1.081470 2.222339 3.303169 21 22 23 24 25 21 C 0.000000 22 O 1.211047 0.000000 23 C 1.471310 2.438272 0.000000 24 H 2.216539 2.813778 1.080481 0.000000 25 O 3.405594 4.474887 3.500426 4.478305 0.000000 26 H 3.305690 4.454523 2.212585 2.678743 2.830386 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.148304 -1.457991 -0.416687 2 6 0 -1.648114 -1.474028 -0.278999 3 6 0 -1.026599 -1.516255 0.973834 4 6 0 0.359083 -1.450391 1.120872 5 6 0 1.226165 -1.350580 0.032798 6 6 0 2.717821 -1.143921 0.229813 7 8 0 3.335534 -0.375614 -0.790354 8 1 0 3.173049 0.556098 -0.545818 9 1 0 3.209318 -2.126595 0.225515 10 1 0 2.888968 -0.699510 1.219959 11 1 0 0.953731 -1.833315 -0.901892 12 1 0 0.760907 -1.262799 2.116261 13 1 0 -1.644946 -1.391274 1.861733 14 1 0 -1.108332 -1.909397 -1.117144 15 1 0 -3.461028 -1.058969 -1.386363 16 1 0 -3.539742 -2.482264 -0.341516 17 1 0 -3.621886 -0.852024 0.359767 18 6 0 -0.962336 0.456445 -1.059738 19 6 0 -1.450993 1.389935 -0.016915 20 8 0 -0.333415 1.827344 0.711218 21 6 0 0.822465 1.418681 0.055427 22 8 0 1.912878 1.821410 0.395196 23 6 0 0.440494 0.480596 -1.011741 24 1 0 1.121226 0.290542 -1.829006 25 8 0 -2.559326 1.771159 0.248620 26 1 0 -1.554724 0.300165 -1.950934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0630583 0.6035709 0.4531260 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.6065384007 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001288 0.000154 0.002895 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106277029 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 0.000192611 0.001843185 0.000003220 2 6 -0.000882028 -0.003185667 -0.003145234 3 6 0.000438768 -0.000367775 0.000258623 4 6 -0.000296010 -0.000691081 -0.000453318 5 6 -0.002558736 -0.000766658 0.002260025 6 6 0.000962017 -0.000886176 -0.000282059 7 8 0.001011706 0.000737659 -0.000669284 8 1 -0.000175365 0.000030353 -0.000591118 9 1 -0.000593582 0.000241932 -0.000226776 10 1 0.000209116 0.000046065 0.000675073 11 1 0.000145266 0.000159450 0.000309021 12 1 -0.000098693 0.000345094 -0.000251427 13 1 -0.000364046 0.000075586 -0.000075801 14 1 0.000168113 -0.000133244 -0.000832218 15 1 -0.000221707 0.000523200 -0.000147087 16 1 -0.000156709 -0.000327109 -0.000507248 17 1 0.000542156 -0.000582295 0.000404613 18 6 0.001633949 0.004436657 0.001842303 19 6 0.000521497 0.000633977 -0.001647181 20 8 -0.000190904 -0.000573275 0.001485979 21 6 0.000525489 -0.000850321 -0.000934055 22 8 -0.000143253 -0.000068216 0.000419653 23 6 0.000562999 -0.001926022 0.000613555 24 1 -0.000276846 0.000041721 -0.000237474 25 8 -0.000220382 0.001582168 0.001753166 26 1 -0.000735424 -0.000339208 -0.000024949 ------------------------------------------------------------------- Cartesian Forces: Max 0.004436657 RMS 0.001075126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007871994 RMS 0.001791476 Search for a saddle point. Step number 51 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05683 0.00084 0.00169 0.01189 0.01408 Eigenvalues --- 0.01444 0.01870 0.02137 0.02272 0.02322 Eigenvalues --- 0.02527 0.03206 0.03571 0.04203 0.04796 Eigenvalues --- 0.05422 0.05874 0.06234 0.06517 0.06991 Eigenvalues --- 0.07135 0.07328 0.07616 0.08949 0.09324 Eigenvalues --- 0.11718 0.12740 0.13795 0.14174 0.15232 Eigenvalues --- 0.15688 0.15870 0.16010 0.16042 0.16156 Eigenvalues --- 0.17058 0.18550 0.20403 0.21508 0.22420 Eigenvalues --- 0.24501 0.24982 0.25768 0.27391 0.28289 Eigenvalues --- 0.32125 0.32500 0.33411 0.33711 0.33945 Eigenvalues --- 0.34355 0.34442 0.34471 0.34920 0.34956 Eigenvalues --- 0.34969 0.35268 0.35481 0.35698 0.35872 Eigenvalues --- 0.39475 0.41240 0.43836 0.44688 0.46341 Eigenvalues --- 0.47198 0.49279 0.53128 0.54263 0.60409 Eigenvalues --- 1.03239 1.03534 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D61 1 0.60165 -0.26447 0.21133 -0.19028 0.18288 D58 D50 D46 D19 D10 1 0.18238 0.17564 -0.15951 0.15803 -0.13205 RFO step: Lambda0=1.282495717D-04 Lambda=-1.06736150D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03658308 RMS(Int)= 0.00076824 Iteration 2 RMS(Cart)= 0.00089323 RMS(Int)= 0.00002760 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00002759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84702 0.00024 0.00000 -0.00058 -0.00058 2.84644 R2 2.06775 0.00016 0.00000 0.00022 0.00022 2.06797 R3 2.07699 -0.00016 0.00000 -0.00056 -0.00056 2.07643 R4 2.06522 0.00057 0.00000 0.00187 0.00187 2.06709 R5 2.64403 0.00213 0.00000 -0.00176 -0.00176 2.64227 R6 2.05572 -0.00057 0.00000 -0.00096 -0.00096 2.05477 R7 2.63620 0.00390 0.00000 0.00495 0.00495 2.64115 R8 2.05827 -0.00028 0.00000 -0.00041 -0.00041 2.05786 R9 2.63595 0.00239 0.00000 -0.00160 -0.00160 2.63434 R10 2.05924 -0.00031 0.00000 -0.00057 -0.00057 2.05867 R11 2.87000 -0.00105 0.00000 -0.00328 -0.00328 2.86671 R12 2.05355 -0.00010 0.00000 -0.00006 -0.00006 2.05349 R13 4.25148 -0.00432 0.00000 0.03428 0.03428 4.28576 R14 2.68089 -0.00148 0.00000 -0.00308 -0.00308 2.67781 R15 2.07632 0.00002 0.00000 0.00003 0.00003 2.07636 R16 2.07627 0.00028 0.00000 0.00107 0.00107 2.07734 R17 1.84603 0.00005 0.00000 0.00053 0.00053 1.84656 R18 2.80143 -0.00084 0.00000 -0.00018 -0.00019 2.80125 R19 2.65291 -0.00263 0.00000 -0.00746 -0.00743 2.64547 R20 2.04368 0.00046 0.00000 0.00122 0.00122 2.04490 R21 2.65268 0.00113 0.00000 0.00169 0.00165 2.65434 R22 2.27101 -0.00221 0.00000 -0.00144 -0.00144 2.26957 R23 2.62742 -0.00079 0.00000 -0.00151 -0.00152 2.62590 R24 2.28855 0.00039 0.00000 0.00037 0.00037 2.28892 R25 2.78037 0.00034 0.00000 -0.00164 -0.00162 2.77876 R26 2.04181 0.00008 0.00000 -0.00014 -0.00014 2.04167 A1 1.94922 0.00020 0.00000 -0.00009 -0.00009 1.94913 A2 1.91608 0.00097 0.00000 0.00454 0.00454 1.92062 A3 1.95247 -0.00113 0.00000 -0.00785 -0.00785 1.94462 A4 1.87409 -0.00055 0.00000 -0.00093 -0.00093 1.87316 A5 1.87923 0.00048 0.00000 0.00442 0.00441 1.88365 A6 1.88999 0.00004 0.00000 0.00014 0.00015 1.89014 A7 2.12289 -0.00138 0.00000 -0.00197 -0.00197 2.12093 A8 2.01301 -0.00016 0.00000 0.00033 0.00033 2.01334 A9 2.04586 0.00116 0.00000 0.00208 0.00208 2.04794 A10 2.13434 0.00781 0.00000 0.01704 0.01704 2.15138 A11 2.06496 -0.00429 0.00000 -0.00834 -0.00834 2.05662 A12 2.06300 -0.00347 0.00000 -0.00816 -0.00816 2.05484 A13 2.13959 0.00787 0.00000 0.02055 0.02054 2.16013 A14 2.06087 -0.00445 0.00000 -0.01218 -0.01219 2.04868 A15 2.06122 -0.00339 0.00000 -0.00707 -0.00707 2.05414 A16 2.11657 -0.00053 0.00000 -0.00070 -0.00072 2.11584 A17 2.07523 0.00087 0.00000 0.00650 0.00640 2.08163 A18 1.77555 -0.00298 0.00000 -0.00899 -0.00897 1.76658 A19 2.00232 -0.00014 0.00000 0.00149 0.00147 2.00379 A20 1.86760 0.00346 0.00000 0.00406 0.00405 1.87165 A21 1.44514 -0.00070 0.00000 -0.01063 -0.01060 1.43454 A22 1.99113 -0.00194 0.00000 -0.00831 -0.00833 1.98280 A23 1.89351 0.00015 0.00000 -0.00222 -0.00227 1.89124 A24 1.90174 0.00113 0.00000 0.01049 0.01050 1.91224 A25 1.86165 0.00046 0.00000 -0.00429 -0.00433 1.85732 A26 1.94031 0.00042 0.00000 0.00244 0.00246 1.94277 A27 1.87088 -0.00015 0.00000 0.00194 0.00193 1.87281 A28 1.83807 -0.00020 0.00000 0.00237 0.00237 1.84043 A29 1.86973 -0.00045 0.00000 -0.00331 -0.00328 1.86645 A30 2.08302 0.00027 0.00000 0.00124 0.00123 2.08425 A31 2.18710 0.00006 0.00000 0.00098 0.00096 2.18806 A32 1.87409 0.00037 0.00000 0.00211 0.00208 1.87617 A33 2.29052 -0.00076 0.00000 -0.00204 -0.00202 2.28850 A34 2.11857 0.00039 0.00000 -0.00007 -0.00006 2.11851 A35 1.90247 -0.00038 0.00000 -0.00000 -0.00006 1.90241 A36 2.11585 0.00058 0.00000 0.00325 0.00324 2.11909 A37 1.88986 -0.00073 0.00000 -0.00222 -0.00220 1.88766 A38 2.27742 0.00015 0.00000 -0.00101 -0.00102 2.27640 A39 1.92926 -0.00611 0.00000 -0.02066 -0.02066 1.90859 A40 1.66246 0.00175 0.00000 -0.00304 -0.00301 1.65945 A41 1.55879 0.00287 0.00000 0.00075 0.00072 1.55951 A42 1.87045 0.00138 0.00000 0.00638 0.00630 1.87675 A43 2.21515 -0.00045 0.00000 -0.00025 -0.00043 2.21472 A44 2.09118 -0.00024 0.00000 0.00528 0.00522 2.09640 D1 2.77179 0.00037 0.00000 0.06158 0.06158 2.83336 D2 -0.85185 -0.00012 0.00000 0.06317 0.06317 -0.78867 D3 -1.43472 0.00045 0.00000 0.06333 0.06333 -1.37139 D4 1.22483 -0.00005 0.00000 0.06493 0.06493 1.28976 D5 0.66396 0.00041 0.00000 0.06146 0.06146 0.72542 D6 -2.95967 -0.00008 0.00000 0.06306 0.06306 -2.89661 D7 -3.07266 -0.00060 0.00000 0.00142 0.00142 -3.07124 D8 -0.15329 -0.00086 0.00000 0.00308 0.00308 -0.15021 D9 0.55955 0.00026 0.00000 0.00028 0.00028 0.55983 D10 -2.80427 0.00000 0.00000 0.00193 0.00193 -2.80233 D11 -0.01082 -0.00094 0.00000 0.00567 0.00567 -0.00515 D12 2.90499 -0.00132 0.00000 0.01128 0.01128 2.91626 D13 -2.93043 -0.00058 0.00000 0.00404 0.00404 -2.92639 D14 -0.01462 -0.00096 0.00000 0.00965 0.00965 -0.00497 D15 3.03561 -0.00123 0.00000 -0.00229 -0.00230 3.03331 D16 -0.57005 -0.00075 0.00000 0.01603 0.01607 -0.55398 D17 0.96918 -0.00303 0.00000 0.00004 0.00002 0.96920 D18 0.11984 -0.00072 0.00000 -0.00729 -0.00730 0.11254 D19 2.79737 -0.00025 0.00000 0.01103 0.01106 2.80843 D20 -1.94659 -0.00252 0.00000 -0.00495 -0.00498 -1.95157 D21 -2.57535 0.00063 0.00000 0.01417 0.01418 -2.56117 D22 1.63561 0.00116 0.00000 0.02633 0.02631 1.66192 D23 -0.39577 0.00065 0.00000 0.01954 0.01953 -0.37624 D24 1.01227 -0.00008 0.00000 -0.00472 -0.00469 1.00758 D25 -1.05996 0.00045 0.00000 0.00744 0.00744 -1.05251 D26 -3.09133 -0.00007 0.00000 0.00066 0.00066 -3.09068 D27 -0.55507 -0.00082 0.00000 0.00511 0.00512 -0.54995 D28 -2.62730 -0.00029 0.00000 0.01727 0.01725 -2.61005 D29 1.62450 -0.00081 0.00000 0.01048 0.01047 1.63497 D30 -0.75608 -0.00167 0.00000 -0.00405 -0.00409 -0.76017 D31 1.17335 -0.00086 0.00000 -0.00331 -0.00330 1.17004 D32 -3.01748 -0.00074 0.00000 0.00195 0.00190 -3.01558 D33 -2.99295 -0.00116 0.00000 -0.00032 -0.00033 -2.99329 D34 -1.06352 -0.00035 0.00000 0.00042 0.00045 -1.06307 D35 1.02884 -0.00023 0.00000 0.00568 0.00565 1.03449 D36 1.30550 -0.00081 0.00000 0.00110 0.00112 1.30661 D37 -3.04826 0.00000 0.00000 0.00183 0.00190 -3.04636 D38 -0.95590 0.00012 0.00000 0.00710 0.00710 -0.94880 D39 1.44683 -0.00002 0.00000 -0.01790 -0.01792 1.42891 D40 -2.74610 -0.00068 0.00000 -0.02861 -0.02859 -2.77469 D41 -0.71208 -0.00038 0.00000 -0.02751 -0.02751 -0.73960 D42 -0.10907 0.00019 0.00000 0.00708 0.00708 -0.10199 D43 3.03343 0.00017 0.00000 0.00956 0.00955 3.04298 D44 -2.72938 0.00039 0.00000 0.00869 0.00869 -2.72069 D45 0.41312 0.00038 0.00000 0.01117 0.01116 0.42428 D46 1.79357 0.00060 0.00000 -0.00699 -0.00702 1.78656 D47 0.00295 0.00043 0.00000 0.00186 0.00188 0.00484 D48 -2.65015 -0.00108 0.00000 -0.02434 -0.02432 -2.67447 D49 -1.90891 0.00045 0.00000 -0.00874 -0.00877 -1.91769 D50 2.58365 0.00027 0.00000 0.00010 0.00012 2.58378 D51 -0.06945 -0.00124 0.00000 -0.02609 -0.02608 -0.09553 D52 0.17753 -0.00074 0.00000 -0.01363 -0.01366 0.16387 D53 -2.96486 -0.00073 0.00000 -0.01582 -0.01584 -2.98070 D54 2.97397 0.00187 0.00000 0.01372 0.01371 2.98768 D55 -0.17710 0.00116 0.00000 0.01544 0.01542 -0.16168 D56 -1.87349 0.00470 0.00000 0.01148 0.01149 -1.86200 D57 0.10571 -0.00087 0.00000 -0.01033 -0.01036 0.09535 D58 2.80011 0.00040 0.00000 0.01177 0.01181 2.81192 D59 1.25745 0.00390 0.00000 0.01344 0.01344 1.27089 D60 -3.04654 -0.00167 0.00000 -0.00837 -0.00841 -3.05495 D61 -0.35214 -0.00040 0.00000 0.01373 0.01376 -0.33838 Item Value Threshold Converged? Maximum Force 0.007872 0.000450 NO RMS Force 0.001791 0.000300 NO Maximum Displacement 0.185269 0.001800 NO RMS Displacement 0.036584 0.001200 NO Predicted change in Energy=-4.870251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140834 -0.029713 0.001941 2 6 0 0.153263 -0.021581 1.508139 3 6 0 1.332214 -0.229493 2.230558 4 6 0 1.372489 -0.310638 3.625254 5 6 0 0.248961 -0.187773 4.441293 6 6 0 0.334118 -0.422979 5.937527 7 8 0 -0.842350 -0.986265 6.491259 8 1 0 -0.777649 -1.945882 6.318670 9 1 0 0.476680 0.547383 6.432855 10 1 0 1.216480 -1.038342 6.163774 11 1 0 -0.568420 0.455436 4.126646 12 1 0 2.289335 -0.685141 4.079060 13 1 0 2.218475 -0.539768 1.679075 14 1 0 -0.619652 0.582695 1.976916 15 1 0 -0.870874 -0.163254 -0.393227 16 1 0 0.518730 0.927578 -0.382957 17 1 0 0.767257 -0.832128 -0.398370 18 6 0 -1.054193 -1.743251 2.185196 19 6 0 -0.172016 -2.846888 1.736723 20 8 0 0.385271 -3.434906 2.884159 21 6 0 -0.247109 -2.919695 4.009122 22 8 0 -0.053298 -3.384434 5.110741 23 6 0 -1.097711 -1.798339 3.583359 24 1 0 -1.897808 -1.452116 4.221523 25 8 0 0.093750 -3.248215 0.636395 26 1 0 -1.863743 -1.416592 1.545747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506271 0.000000 3 C 2.534962 1.398228 0.000000 4 C 3.837225 2.460131 1.397636 0.000000 5 C 4.443481 2.939417 2.462220 1.394034 0.000000 6 C 5.951740 4.451214 3.843859 2.537211 1.517000 7 O 6.632714 5.172363 4.843037 3.684558 2.455791 8 H 6.664561 5.264099 4.910211 3.814657 2.769371 9 H 6.465485 4.968013 4.358300 3.069413 2.135094 10 H 6.335814 4.882538 4.017191 2.645369 2.150930 11 H 4.213266 2.757708 2.770684 2.146018 1.086662 12 H 4.654948 3.407749 2.130881 1.089403 2.131129 13 H 2.718369 2.136081 1.088974 2.134434 3.410680 14 H 2.203159 1.087335 2.129263 2.735633 2.724200 15 H 1.094323 2.164283 3.426694 4.604628 4.962582 16 H 1.098799 2.147257 2.971705 4.281103 4.958848 17 H 1.093857 2.160729 2.755650 4.102172 4.909803 18 C 3.021738 2.209185 2.826385 3.164638 3.034419 19 C 3.323224 2.853141 3.058976 3.519178 3.816126 20 O 4.467916 3.687553 3.405667 3.359297 3.603765 21 C 4.955804 3.848932 3.590924 3.094775 2.810027 22 O 6.114874 4.932564 4.490963 3.699698 3.279964 23 C 4.181936 3.004720 3.193099 2.883903 2.267928 24 H 4.897363 3.689956 3.986450 3.514733 2.501096 25 O 3.280778 3.342850 3.631505 4.381531 4.885452 26 H 2.885324 2.452709 3.477399 4.002585 3.789156 6 7 8 9 10 6 C 0.000000 7 O 1.417035 0.000000 8 H 1.923676 0.977158 0.000000 9 H 1.098762 2.023691 2.793341 0.000000 10 H 1.099282 2.085363 2.196400 1.770377 0.000000 11 H 2.205783 2.782972 3.258078 2.533631 3.093078 12 H 2.710258 3.964446 4.001464 3.216393 2.371034 13 H 4.658203 5.720588 5.699102 5.178241 4.622240 14 H 4.196129 4.784404 5.026877 4.588963 4.850663 15 H 6.449644 6.933564 6.945215 6.994019 6.936649 16 H 6.465803 7.264308 7.406023 6.826537 6.871054 17 H 6.363851 7.076834 6.981820 6.975179 6.580734 18 C 4.213136 4.377223 4.147667 5.062923 4.634862 19 C 4.876296 5.149454 4.708804 5.830569 4.979713 20 O 4.289216 4.529246 3.919878 5.334813 4.146119 21 C 3.207828 3.202104 2.561991 4.291734 3.213115 22 O 3.099013 2.877438 2.013258 4.181872 2.867990 23 C 3.079587 3.029943 2.757922 4.012573 3.548467 24 H 2.997547 2.546116 2.428289 3.811322 3.693554 25 O 6.011799 6.346032 5.894374 6.939175 6.057721 26 H 5.010548 5.068186 4.923468 5.763558 5.563904 11 12 13 14 15 11 H 0.000000 12 H 3.077327 0.000000 13 H 3.840290 2.405428 0.000000 14 H 2.154103 3.806392 3.066529 0.000000 15 H 4.572036 5.500967 3.739021 2.497425 0.000000 16 H 4.662760 5.064139 3.048642 2.642698 1.766641 17 H 4.890565 4.731353 2.550939 3.093092 1.769432 18 C 2.973118 3.985661 3.523476 2.375338 3.029564 19 C 4.095634 4.027151 3.322736 3.467003 3.496710 20 O 4.193813 3.551683 3.632449 4.239584 4.798215 21 C 3.392427 3.381075 4.143945 4.066372 5.231417 22 O 3.997299 3.720010 5.002940 5.087212 6.429471 23 C 2.377985 3.599584 4.025840 2.911790 4.305600 24 H 2.327021 4.259191 4.923435 3.288221 4.900171 25 O 5.131993 4.820983 3.596849 4.120899 3.392286 26 H 3.441423 4.919426 4.177452 2.393912 2.513218 16 17 18 19 20 16 H 0.000000 17 H 1.777236 0.000000 18 C 4.025273 3.289777 0.000000 19 C 4.383694 3.082226 1.482356 0.000000 20 O 5.451892 4.206586 2.328584 1.404615 0.000000 21 C 5.888835 4.981251 2.315623 2.274804 1.389564 22 O 7.007238 6.126816 3.500584 3.418632 2.269925 23 C 5.076925 4.501759 1.399925 2.316556 2.316564 24 H 5.718726 5.369392 2.223303 3.331363 3.306426 25 O 4.319368 2.713269 2.445705 1.201006 2.274264 26 H 3.858913 3.323153 1.082115 2.223546 3.304997 21 22 23 24 25 21 C 0.000000 22 O 1.211243 0.000000 23 C 1.470454 2.437087 0.000000 24 H 2.218943 2.815454 1.080407 0.000000 25 O 3.405788 4.478833 3.493754 4.477211 0.000000 26 H 3.307724 4.456377 2.210068 2.676229 2.830820 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.200218 -1.408276 -0.388357 2 6 0 -1.697900 -1.448420 -0.286959 3 6 0 -1.049834 -1.496582 0.951077 4 6 0 0.340085 -1.452712 1.091027 5 6 0 1.224482 -1.362743 0.017213 6 6 0 2.713996 -1.179044 0.238329 7 8 0 3.344826 -0.401297 -0.764243 8 1 0 3.175317 0.528815 -0.517269 9 1 0 3.192441 -2.167798 0.211248 10 1 0 2.888493 -0.758659 1.238953 11 1 0 0.957466 -1.821749 -0.930864 12 1 0 0.737796 -1.279630 2.090360 13 1 0 -1.653910 -1.360429 1.846855 14 1 0 -1.185600 -1.893694 -1.136417 15 1 0 -3.529818 -1.065875 -1.374090 16 1 0 -3.614975 -2.414301 -0.235883 17 1 0 -3.633541 -0.740800 0.362130 18 6 0 -0.933813 0.467539 -1.078017 19 6 0 -1.429196 1.379421 -0.019506 20 8 0 -0.315055 1.820373 0.713430 21 6 0 0.843873 1.421076 0.058956 22 8 0 1.934344 1.815439 0.408903 23 6 0 0.464667 0.502707 -1.025034 24 1 0 1.149558 0.312282 -1.838632 25 8 0 -2.541220 1.740571 0.255064 26 1 0 -1.523223 0.323351 -1.973996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0750738 0.5992559 0.4519519 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.3954496646 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 -0.001584 0.000465 0.005133 Ang= -0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106666517 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 -0.000069793 -0.000779224 0.000262604 2 6 0.000398686 0.000597505 0.001008537 3 6 -0.000314838 0.000048955 0.000109401 4 6 -0.000137095 -0.000244193 0.000120898 5 6 0.000472507 0.000213817 -0.000440304 6 6 -0.000115187 0.000155336 -0.000097500 7 8 0.000032083 -0.000372919 0.000356028 8 1 -0.000096849 0.000079334 -0.000170523 9 1 -0.000057214 0.000161393 -0.000065358 10 1 0.000061993 0.000207614 -0.000073845 11 1 0.000121283 0.000031033 -0.000028329 12 1 0.000032704 -0.000040036 0.000023446 13 1 0.000068364 -0.000093455 -0.000006414 14 1 -0.000089008 0.000023981 0.000133323 15 1 -0.000118547 0.000029639 -0.000076381 16 1 -0.000130247 -0.000010931 0.000135398 17 1 -0.000131529 -0.000005715 -0.000031827 18 6 0.000031991 -0.000523292 -0.000377371 19 6 -0.000767429 0.000554021 -0.001037661 20 8 0.000276168 -0.000401448 0.001414511 21 6 0.000654999 -0.000481190 -0.001387830 22 8 -0.000159580 0.000003959 0.000059667 23 6 -0.000144426 0.000539934 -0.000313864 24 1 0.000028237 0.000211452 0.000021411 25 8 0.000214250 0.000101382 0.000501755 26 1 -0.000061523 -0.000006952 -0.000039770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414511 RMS 0.000383573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003782394 RMS 0.000649242 Search for a saddle point. Step number 52 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05683 -0.00496 0.00240 0.01110 0.01418 Eigenvalues --- 0.01432 0.01828 0.02138 0.02271 0.02309 Eigenvalues --- 0.02519 0.03210 0.03562 0.04217 0.04795 Eigenvalues --- 0.05411 0.05880 0.06223 0.06502 0.06987 Eigenvalues --- 0.07136 0.07329 0.07616 0.08937 0.09316 Eigenvalues --- 0.11737 0.12748 0.13788 0.14173 0.15226 Eigenvalues --- 0.15686 0.15871 0.16017 0.16044 0.16155 Eigenvalues --- 0.17055 0.18549 0.20380 0.21519 0.22426 Eigenvalues --- 0.24531 0.24981 0.25768 0.27405 0.28304 Eigenvalues --- 0.32143 0.32500 0.33410 0.33709 0.33937 Eigenvalues --- 0.34356 0.34441 0.34472 0.34922 0.34956 Eigenvalues --- 0.34976 0.35266 0.35481 0.35698 0.35871 Eigenvalues --- 0.39945 0.41321 0.43839 0.44677 0.46337 Eigenvalues --- 0.47326 0.49310 0.53141 0.54291 0.62127 Eigenvalues --- 1.03240 1.03521 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D61 1 0.59326 -0.26073 0.20822 -0.19324 0.18161 D58 D50 D46 D19 D1 1 0.18154 0.17902 -0.16141 0.15743 -0.13702 RFO step: Lambda0=7.118563183D-06 Lambda=-5.04463310D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10193161 RMS(Int)= 0.02074842 Iteration 2 RMS(Cart)= 0.02829599 RMS(Int)= 0.00124106 Iteration 3 RMS(Cart)= 0.00130281 RMS(Int)= 0.00009514 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00009512 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84644 -0.00028 0.00000 0.00334 0.00334 2.84978 R2 2.06797 0.00013 0.00000 0.00109 0.00109 2.06906 R3 2.07643 -0.00010 0.00000 -0.00276 -0.00276 2.07367 R4 2.06709 -0.00006 0.00000 0.00073 0.00073 2.06782 R5 2.64227 -0.00065 0.00000 -0.00231 -0.00231 2.63996 R6 2.05477 0.00013 0.00000 0.00126 0.00126 2.05603 R7 2.64115 -0.00153 0.00000 -0.00250 -0.00250 2.63865 R8 2.05786 0.00009 0.00000 0.00084 0.00084 2.05870 R9 2.63434 -0.00134 0.00000 -0.01076 -0.01076 2.62358 R10 2.05867 0.00005 0.00000 0.00038 0.00038 2.05905 R11 2.86671 -0.00010 0.00000 -0.00436 -0.00436 2.86236 R12 2.05349 -0.00006 0.00000 -0.00192 -0.00192 2.05157 R13 4.28576 0.00040 0.00000 0.09773 0.09773 4.38349 R14 2.67781 0.00025 0.00000 -0.00025 -0.00025 2.67756 R15 2.07636 0.00011 0.00000 0.00173 0.00173 2.07809 R16 2.07734 -0.00008 0.00000 0.00043 0.00043 2.07777 R17 1.84656 -0.00005 0.00000 0.00069 0.00069 1.84725 R18 2.80125 -0.00016 0.00000 0.00347 0.00349 2.80473 R19 2.64547 0.00039 0.00000 -0.00223 -0.00215 2.64332 R20 2.04490 0.00007 0.00000 0.00178 0.00178 2.04669 R21 2.65434 0.00085 0.00000 0.00266 0.00259 2.65693 R22 2.26957 -0.00045 0.00000 -0.00148 -0.00148 2.26810 R23 2.62590 -0.00083 0.00000 -0.00659 -0.00664 2.61925 R24 2.28892 0.00003 0.00000 0.00109 0.00109 2.29001 R25 2.77876 0.00032 0.00000 -0.00234 -0.00232 2.77644 R26 2.04167 0.00006 0.00000 0.00017 0.00017 2.04184 A1 1.94913 0.00002 0.00000 -0.00471 -0.00471 1.94442 A2 1.92062 -0.00018 0.00000 0.00214 0.00213 1.92275 A3 1.94462 0.00014 0.00000 0.00138 0.00138 1.94600 A4 1.87316 -0.00002 0.00000 -0.00107 -0.00107 1.87209 A5 1.88365 -0.00006 0.00000 0.00095 0.00095 1.88460 A6 1.89014 0.00010 0.00000 0.00136 0.00135 1.89150 A7 2.12093 0.00079 0.00000 0.01019 0.01019 2.13112 A8 2.01334 -0.00008 0.00000 -0.00052 -0.00052 2.01282 A9 2.04794 -0.00048 0.00000 -0.01228 -0.01228 2.03567 A10 2.15138 -0.00310 0.00000 -0.03025 -0.03028 2.12110 A11 2.05662 0.00157 0.00000 0.01600 0.01597 2.07259 A12 2.05484 0.00138 0.00000 0.01181 0.01178 2.06663 A13 2.16013 -0.00378 0.00000 -0.02609 -0.02610 2.13403 A14 2.04868 0.00178 0.00000 0.01490 0.01489 2.06356 A15 2.05414 0.00185 0.00000 0.01339 0.01338 2.06753 A16 2.11584 0.00044 0.00000 0.01346 0.01350 2.12934 A17 2.08163 -0.00018 0.00000 0.00172 0.00109 2.08272 A18 1.76658 -0.00170 0.00000 -0.02777 -0.02779 1.73879 A19 2.00379 -0.00012 0.00000 -0.00300 -0.00290 2.00089 A20 1.87165 0.00150 0.00000 0.01991 0.01997 1.89162 A21 1.43454 -0.00014 0.00000 -0.02297 -0.02294 1.41160 A22 1.98280 0.00027 0.00000 0.00167 0.00166 1.98446 A23 1.89124 -0.00012 0.00000 -0.00533 -0.00533 1.88591 A24 1.91224 -0.00021 0.00000 0.00139 0.00139 1.91363 A25 1.85732 0.00003 0.00000 -0.00375 -0.00375 1.85357 A26 1.94277 -0.00003 0.00000 0.00294 0.00293 1.94571 A27 1.87281 0.00005 0.00000 0.00274 0.00274 1.87555 A28 1.84043 -0.00000 0.00000 0.00186 0.00186 1.84230 A29 1.86645 -0.00002 0.00000 -0.00450 -0.00457 1.86187 A30 2.08425 -0.00000 0.00000 -0.00809 -0.00844 2.07581 A31 2.18806 0.00007 0.00000 -0.00750 -0.00781 2.18025 A32 1.87617 0.00009 0.00000 0.00499 0.00498 1.88115 A33 2.28850 0.00025 0.00000 0.00094 0.00089 2.28939 A34 2.11851 -0.00034 0.00000 -0.00597 -0.00602 2.11249 A35 1.90241 -0.00026 0.00000 -0.00494 -0.00500 1.89741 A36 2.11909 -0.00010 0.00000 -0.00478 -0.00481 2.11428 A37 1.88766 0.00048 0.00000 0.00614 0.00618 1.89384 A38 2.27640 -0.00038 0.00000 -0.00131 -0.00134 2.27507 A39 1.90859 0.00021 0.00000 -0.00694 -0.00696 1.90164 A40 1.65945 0.00011 0.00000 -0.01223 -0.01225 1.64720 A41 1.55951 -0.00017 0.00000 -0.00721 -0.00713 1.55238 A42 1.87675 -0.00029 0.00000 0.00122 0.00117 1.87792 A43 2.21472 0.00007 0.00000 0.00155 0.00136 2.21608 A44 2.09640 0.00017 0.00000 0.00977 0.00960 2.10600 D1 2.83336 -0.00012 0.00000 0.29132 0.29132 3.12468 D2 -0.78867 0.00024 0.00000 0.28197 0.28197 -0.50670 D3 -1.37139 -0.00025 0.00000 0.28838 0.28838 -1.08302 D4 1.28976 0.00012 0.00000 0.27903 0.27903 1.56879 D5 0.72542 -0.00015 0.00000 0.29240 0.29241 1.01782 D6 -2.89661 0.00022 0.00000 0.28306 0.28306 -2.61356 D7 -3.07124 0.00096 0.00000 0.00825 0.00826 -3.06298 D8 -0.15021 0.00035 0.00000 -0.00298 -0.00298 -0.15319 D9 0.55983 0.00048 0.00000 0.01455 0.01456 0.57439 D10 -2.80233 -0.00013 0.00000 0.00332 0.00331 -2.79902 D11 -0.00515 0.00000 0.00000 -0.01173 -0.01172 -0.01687 D12 2.91626 -0.00056 0.00000 0.00211 0.00213 2.91839 D13 -2.92639 0.00059 0.00000 -0.00102 -0.00103 -2.92742 D14 -0.00497 0.00003 0.00000 0.01283 0.01282 0.00785 D15 3.03331 -0.00045 0.00000 -0.00117 -0.00127 3.03204 D16 -0.55398 -0.00015 0.00000 0.02939 0.02944 -0.52454 D17 0.96920 -0.00128 0.00000 -0.01226 -0.01221 0.95699 D18 0.11254 0.00012 0.00000 -0.01522 -0.01531 0.09723 D19 2.80843 0.00043 0.00000 0.01535 0.01540 2.82383 D20 -1.95157 -0.00071 0.00000 -0.02630 -0.02625 -1.97782 D21 -2.56117 0.00049 0.00000 0.04461 0.04453 -2.51664 D22 1.66192 0.00036 0.00000 0.05185 0.05177 1.71369 D23 -0.37624 0.00048 0.00000 0.05083 0.05075 -0.32550 D24 1.00758 0.00022 0.00000 0.01442 0.01443 1.02202 D25 -1.05251 0.00009 0.00000 0.02166 0.02168 -1.03084 D26 -3.09068 0.00021 0.00000 0.02064 0.02065 -3.07002 D27 -0.54995 -0.00027 0.00000 0.03246 0.03252 -0.51743 D28 -2.61005 -0.00040 0.00000 0.03970 0.03976 -2.57029 D29 1.63497 -0.00028 0.00000 0.03867 0.03874 1.67372 D30 -0.76017 0.00025 0.00000 0.02274 0.02246 -0.73771 D31 1.17004 0.00003 0.00000 0.01749 0.01729 1.18733 D32 -3.01558 0.00019 0.00000 0.02614 0.02592 -2.98966 D33 -2.99329 -0.00006 0.00000 0.01256 0.01250 -2.98079 D34 -1.06307 -0.00028 0.00000 0.00730 0.00732 -1.05575 D35 1.03449 -0.00012 0.00000 0.01595 0.01596 1.05045 D36 1.30661 0.00013 0.00000 0.02237 0.02256 1.32918 D37 -3.04636 -0.00009 0.00000 0.01712 0.01739 -3.02897 D38 -0.94880 0.00006 0.00000 0.02577 0.02602 -0.92277 D39 1.42891 -0.00017 0.00000 -0.06701 -0.06701 1.36190 D40 -2.77469 -0.00013 0.00000 -0.07512 -0.07512 -2.84981 D41 -0.73960 -0.00007 0.00000 -0.07250 -0.07250 -0.81210 D42 -0.10199 0.00012 0.00000 0.01537 0.01542 -0.08658 D43 3.04298 0.00019 0.00000 0.03130 0.03135 3.07433 D44 -2.72069 0.00002 0.00000 0.05038 0.05035 -2.67034 D45 0.42428 0.00009 0.00000 0.06631 0.06628 0.49056 D46 1.78656 -0.00003 0.00000 -0.02366 -0.02368 1.76287 D47 0.00484 -0.00012 0.00000 -0.00758 -0.00758 -0.00275 D48 -2.67447 -0.00004 0.00000 -0.03867 -0.03867 -2.71314 D49 -1.91769 0.00004 0.00000 -0.06148 -0.06145 -1.97913 D50 2.58378 -0.00004 0.00000 -0.04539 -0.04535 2.53843 D51 -0.09553 0.00004 0.00000 -0.07649 -0.07643 -0.17196 D52 0.16387 -0.00003 0.00000 -0.01764 -0.01767 0.14620 D53 -2.98070 -0.00009 0.00000 -0.03169 -0.03166 -3.01236 D54 2.98768 -0.00005 0.00000 0.00566 0.00569 2.99337 D55 -0.16168 -0.00006 0.00000 0.01303 0.01303 -0.14865 D56 -1.86200 -0.00005 0.00000 0.00930 0.00928 -1.85272 D57 0.09535 0.00016 0.00000 -0.00249 -0.00250 0.09285 D58 2.81192 0.00006 0.00000 0.02372 0.02383 2.83575 D59 1.27089 -0.00005 0.00000 0.01754 0.01751 1.28840 D60 -3.05495 0.00015 0.00000 0.00576 0.00573 -3.04922 D61 -0.33838 0.00006 0.00000 0.03197 0.03206 -0.30632 Item Value Threshold Converged? Maximum Force 0.003782 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.754625 0.001800 NO RMS Displacement 0.120037 0.001200 NO Predicted change in Energy=-1.953261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031967 -0.052213 0.076565 2 6 0 0.132132 -0.036289 1.581187 3 6 0 1.341413 -0.250415 2.247088 4 6 0 1.404717 -0.325254 3.639957 5 6 0 0.281960 -0.172961 4.442270 6 6 0 0.329969 -0.392627 5.940182 7 8 0 -0.848316 -0.975992 6.468330 8 1 0 -0.789120 -1.927578 6.252615 9 1 0 0.430491 0.589003 6.425552 10 1 0 1.221690 -0.981502 6.198990 11 1 0 -0.531688 0.460984 4.103576 12 1 0 2.321015 -0.700314 4.094888 13 1 0 2.206453 -0.576421 1.670670 14 1 0 -0.601321 0.585808 2.089903 15 1 0 -0.996839 0.117807 -0.257283 16 1 0 0.649730 0.746982 -0.352168 17 1 0 0.367927 -1.007707 -0.337600 18 6 0 -0.973496 -1.739313 2.115102 19 6 0 -0.062288 -2.840365 1.714811 20 8 0 0.425856 -3.441767 2.888192 21 6 0 -0.260018 -2.920034 3.973781 22 8 0 -0.127106 -3.389009 5.083241 23 6 0 -1.085441 -1.797297 3.508194 24 1 0 -1.902664 -1.427236 4.110420 25 8 0 0.284778 -3.224581 0.632007 26 1 0 -1.768767 -1.446010 1.440909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508036 0.000000 3 C 2.542656 1.397008 0.000000 4 C 3.828414 2.437520 1.396313 0.000000 5 C 4.374524 2.868262 2.438701 1.388338 0.000000 6 C 5.881045 4.378008 3.831734 2.539815 1.514693 7 O 6.517893 5.072326 4.810432 3.674141 2.455056 8 H 6.506518 5.123272 4.836972 3.769131 2.739204 9 H 6.393717 4.893657 4.358206 3.089421 2.129802 10 H 6.305799 4.837837 4.020740 2.648171 2.150092 11 H 4.098524 2.655257 2.731509 2.140742 1.085644 12 H 4.669765 3.398652 2.139252 1.089604 2.134601 13 H 2.746698 2.145356 1.089419 2.141018 3.398268 14 H 2.204916 1.088004 2.120894 2.693861 2.624795 15 H 1.094900 2.162937 3.445996 4.599158 4.879107 16 H 1.097340 2.149251 2.868686 4.201994 4.895732 17 H 1.094244 2.163560 2.863875 4.166729 4.852974 18 C 2.830706 2.099469 2.755547 3.159215 3.073327 19 C 3.235201 2.813982 2.993583 3.490569 3.830481 20 O 4.421479 3.659483 3.381418 3.352011 3.622286 21 C 4.847468 3.767529 3.559904 3.100913 2.838949 22 O 6.018830 4.855133 4.477844 3.717008 3.304715 23 C 4.008741 2.880450 3.142109 2.895714 2.319645 24 H 4.680328 3.531593 3.921855 3.517736 2.540849 25 O 3.230534 3.330082 3.545508 4.325289 4.881649 26 H 2.654571 2.370740 3.428205 4.020311 3.851533 6 7 8 9 10 6 C 0.000000 7 O 1.416902 0.000000 8 H 1.925110 0.977524 0.000000 9 H 1.099676 2.021481 2.801881 0.000000 10 H 1.099510 2.087463 2.222902 1.773081 0.000000 11 H 2.200959 2.785177 3.223331 2.516693 3.089637 12 H 2.732041 3.969116 3.979309 3.266254 2.390570 13 H 4.667302 5.701650 5.638555 5.207798 4.651831 14 H 4.080353 4.655196 4.866267 4.456736 4.760717 15 H 6.358422 6.815595 6.826824 6.849787 6.914754 16 H 6.402704 7.192494 7.269575 6.783105 6.799446 17 H 6.307956 6.913822 6.753951 6.949361 6.592162 18 C 4.259556 4.421416 4.145896 5.096294 4.698006 19 C 4.898882 5.166205 4.685417 5.847604 5.021138 20 O 4.315216 4.530006 3.884363 5.362839 4.200909 21 C 3.256164 3.216857 2.541260 4.336049 3.302259 22 O 3.149852 2.874242 1.985315 4.235244 2.976615 23 C 3.145003 3.081099 2.763444 4.062444 3.637136 24 H 3.066446 2.622024 2.465628 3.855991 3.784494 25 O 6.016538 6.356314 5.867428 6.937566 6.074579 26 H 5.075211 5.132554 4.933977 5.815899 5.638966 11 12 13 14 15 11 H 0.000000 12 H 3.080033 0.000000 13 H 3.806922 2.430085 0.000000 14 H 2.018740 3.770163 3.067593 0.000000 15 H 4.399004 5.533433 3.802635 2.425849 0.000000 16 H 4.618571 4.966304 2.875179 2.748603 1.765235 17 H 4.763445 4.853453 2.756689 3.061291 1.770825 18 C 2.998421 3.981567 3.414954 2.354854 3.012914 19 C 4.101882 3.990579 3.205397 3.488540 3.676047 20 O 4.198275 3.544476 3.586515 4.232460 4.958694 21 C 3.394397 3.406399 4.108566 3.994548 5.260541 22 O 3.993228 3.768185 5.000179 4.998412 6.447899 23 C 2.400199 3.626503 3.962776 2.815158 4.225434 24 H 2.333451 4.285805 4.853978 3.135016 4.720647 25 O 5.128528 4.744442 3.432842 4.174889 3.688488 26 H 3.500970 4.932138 4.075701 2.431545 2.434185 16 17 18 19 20 16 H 0.000000 17 H 1.777233 0.000000 18 C 3.860563 2.889708 0.000000 19 C 4.201003 2.784979 1.484200 0.000000 20 O 5.300535 4.041502 2.335424 1.405984 0.000000 21 C 5.743560 4.758079 2.314701 2.269006 1.386049 22 O 6.874123 5.941479 3.499675 3.413434 2.264242 23 C 4.938276 4.186390 1.398785 2.313235 2.317909 24 H 5.581812 5.011633 2.223069 3.335095 3.312730 25 O 4.107932 2.421071 2.447213 1.200226 2.271000 26 H 3.724710 2.814367 1.083059 2.220657 3.300612 21 22 23 24 25 21 C 0.000000 22 O 1.211819 0.000000 23 C 1.469228 2.435718 0.000000 24 H 2.223826 2.819138 1.080498 0.000000 25 O 3.399560 4.473273 3.491002 4.484943 0.000000 26 H 3.296136 4.442620 2.205449 2.672933 2.834552 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.078280 -1.444539 -0.485961 2 6 0 -1.583577 -1.471326 -0.287675 3 6 0 -1.003040 -1.469882 0.982997 4 6 0 0.381151 -1.401326 1.153314 5 6 0 1.258643 -1.350771 0.078635 6 6 0 2.746300 -1.136502 0.266412 7 8 0 3.342040 -0.353146 -0.752930 8 1 0 3.107483 0.572348 -0.543174 9 1 0 3.239757 -2.118443 0.226688 10 1 0 2.935723 -0.712148 1.262889 11 1 0 0.985065 -1.833538 -0.854484 12 1 0 0.768069 -1.190937 2.149942 13 1 0 -1.640858 -1.303222 1.850318 14 1 0 -1.017248 -1.952861 -1.082123 15 1 0 -3.340245 -1.432808 -1.548995 16 1 0 -3.534104 -2.341579 -0.048126 17 1 0 -3.529273 -0.564621 -0.017218 18 6 0 -1.005047 0.401576 -1.039547 19 6 0 -1.482772 1.323900 0.020616 20 8 0 -0.354309 1.835343 0.685289 21 6 0 0.782756 1.446743 -0.005512 22 8 0 1.873193 1.889880 0.282728 23 6 0 0.391282 0.484294 -1.044296 24 1 0 1.052384 0.265984 -1.870589 25 8 0 -2.592322 1.636588 0.354781 26 1 0 -1.620078 0.249493 -1.917969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0817677 0.6062509 0.4588859 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 940.2993942287 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 9.79D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999875 0.008511 -0.001227 -0.013237 Ang= 1.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.105149677 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002092917 0.004965837 -0.002675655 2 6 -0.006006744 -0.004874050 -0.006778056 3 6 0.006056602 0.000324983 0.002999348 4 6 0.003141574 0.000254277 -0.004095166 5 6 -0.004005655 -0.002124118 0.003144668 6 6 -0.000408418 0.000212862 0.000445447 7 8 0.000028558 0.000212488 -0.000729203 8 1 -0.000160771 -0.000488986 0.000277635 9 1 0.000384808 -0.000591503 0.000094107 10 1 0.000180847 0.000036484 0.000143219 11 1 -0.000080050 0.000234217 0.000503238 12 1 -0.000376887 0.000066036 -0.000086521 13 1 -0.000381060 0.000541637 -0.000026696 14 1 0.000050392 -0.000230887 -0.000923121 15 1 0.000067832 -0.000177609 0.000370379 16 1 0.000111744 -0.000100017 -0.001040197 17 1 0.001022257 0.000527925 0.000174996 18 6 0.000395106 0.005898723 -0.000236056 19 6 0.002830339 -0.002819777 0.001302143 20 8 -0.000627388 0.001936662 -0.003665388 21 6 -0.003657759 0.001638749 0.002824459 22 8 0.000796381 -0.000091794 0.001460116 23 6 -0.000216269 -0.002968808 0.007065478 24 1 -0.000083920 -0.001040008 0.000199899 25 8 -0.000649138 -0.000414319 -0.001157231 26 1 -0.000505297 -0.000929004 0.000408157 ------------------------------------------------------------------- Cartesian Forces: Max 0.007065478 RMS 0.002296710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025720270 RMS 0.004361893 Search for a saddle point. Step number 53 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 48 50 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05413 -0.00384 0.00200 0.00428 0.01413 Eigenvalues --- 0.01436 0.01802 0.02141 0.02261 0.02304 Eigenvalues --- 0.02483 0.03245 0.03554 0.04214 0.04797 Eigenvalues --- 0.05452 0.05878 0.06185 0.06482 0.07014 Eigenvalues --- 0.07132 0.07322 0.07599 0.08948 0.09345 Eigenvalues --- 0.11696 0.12747 0.13707 0.14172 0.15211 Eigenvalues --- 0.15683 0.15864 0.16030 0.16044 0.16142 Eigenvalues --- 0.17046 0.18557 0.20387 0.21525 0.22438 Eigenvalues --- 0.24540 0.24925 0.25770 0.27394 0.28302 Eigenvalues --- 0.32144 0.32501 0.33407 0.33667 0.33892 Eigenvalues --- 0.34357 0.34436 0.34472 0.34925 0.34956 Eigenvalues --- 0.34985 0.35275 0.35478 0.35700 0.35864 Eigenvalues --- 0.40458 0.41591 0.43860 0.44555 0.46207 Eigenvalues --- 0.47031 0.49325 0.53375 0.54439 0.65474 Eigenvalues --- 1.03258 1.03475 Eigenvectors required to have negative eigenvalues: R13 D48 D16 D9 D58 1 -0.59918 0.26765 -0.21683 0.19573 -0.19051 D61 D50 D46 D19 D10 1 -0.18994 -0.16924 0.16455 -0.15706 0.13932 RFO step: Lambda0=2.580874257D-04 Lambda=-5.96174872D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11640721 RMS(Int)= 0.00556043 Iteration 2 RMS(Cart)= 0.01266390 RMS(Int)= 0.00122666 Iteration 3 RMS(Cart)= 0.00012881 RMS(Int)= 0.00122388 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00122388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84978 0.00289 0.00000 0.01306 0.01306 2.86284 R2 2.06906 -0.00020 0.00000 0.00150 0.00150 2.07056 R3 2.07367 0.00040 0.00000 0.00242 0.00242 2.07609 R4 2.06782 -0.00021 0.00000 -0.00193 -0.00193 2.06589 R5 2.63996 0.00750 0.00000 0.02524 0.02524 2.66520 R6 2.05603 -0.00060 0.00000 0.00029 0.00029 2.05632 R7 2.63865 0.00780 0.00000 -0.00215 -0.00215 2.63650 R8 2.05870 -0.00045 0.00000 -0.00094 -0.00094 2.05776 R9 2.62358 0.01151 0.00000 0.01729 0.01729 2.64087 R10 2.05905 -0.00038 0.00000 0.00059 0.00059 2.05964 R11 2.86236 0.00032 0.00000 -0.00101 -0.00101 2.86135 R12 2.05157 0.00004 0.00000 0.00157 0.00157 2.05313 R13 4.38349 -0.00314 0.00000 0.05905 0.05905 4.44254 R14 2.67756 0.00006 0.00000 -0.00157 -0.00157 2.67599 R15 2.07809 -0.00045 0.00000 0.00106 0.00106 2.07915 R16 2.07777 0.00016 0.00000 0.00119 0.00119 2.07897 R17 1.84725 0.00040 0.00000 0.00250 0.00250 1.84975 R18 2.80473 0.00179 0.00000 0.01939 0.02022 2.82495 R19 2.64332 0.00053 0.00000 0.01871 0.01997 2.66329 R20 2.04669 -0.00014 0.00000 0.00276 0.00276 2.04945 R21 2.65693 -0.00175 0.00000 -0.00991 -0.01071 2.64621 R22 2.26810 0.00099 0.00000 0.00080 0.00080 2.26890 R23 2.61925 0.00265 0.00000 0.00782 0.00654 2.62579 R24 2.29001 0.00146 0.00000 0.00322 0.00322 2.29323 R25 2.77644 -0.00217 0.00000 -0.01104 -0.01112 2.76532 R26 2.04184 -0.00018 0.00000 -0.00110 -0.00110 2.04074 A1 1.94442 -0.00045 0.00000 -0.01227 -0.01226 1.93216 A2 1.92275 0.00142 0.00000 0.00768 0.00769 1.93044 A3 1.94600 -0.00052 0.00000 -0.00057 -0.00056 1.94544 A4 1.87209 -0.00019 0.00000 -0.00188 -0.00187 1.87022 A5 1.88460 0.00057 0.00000 0.01106 0.01106 1.89566 A6 1.89150 -0.00085 0.00000 -0.00388 -0.00388 1.88762 A7 2.13112 -0.00538 0.00000 -0.03219 -0.03488 2.09624 A8 2.01282 0.00013 0.00000 -0.01809 -0.02091 1.99191 A9 2.03567 0.00372 0.00000 -0.00668 -0.00991 2.02575 A10 2.12110 0.02025 0.00000 0.03679 0.03676 2.15786 A11 2.07259 -0.01052 0.00000 -0.02125 -0.02127 2.05132 A12 2.06663 -0.00879 0.00000 -0.01940 -0.01943 2.04720 A13 2.13403 0.02572 0.00000 0.06150 0.06105 2.19508 A14 2.06356 -0.01220 0.00000 -0.02588 -0.02634 2.03722 A15 2.06753 -0.01250 0.00000 -0.02610 -0.02655 2.04097 A16 2.12934 -0.00393 0.00000 -0.00331 -0.00334 2.12600 A17 2.08272 0.00210 0.00000 0.02282 0.02286 2.10559 A18 1.73879 0.01270 0.00000 0.01395 0.01399 1.75278 A19 2.00089 0.00086 0.00000 -0.01184 -0.01204 1.98885 A20 1.89162 -0.01007 0.00000 -0.00370 -0.00375 1.88787 A21 1.41160 0.00016 0.00000 -0.02962 -0.02972 1.38188 A22 1.98446 -0.00081 0.00000 -0.00529 -0.00528 1.97919 A23 1.88591 0.00043 0.00000 -0.00562 -0.00563 1.88028 A24 1.91363 0.00028 0.00000 -0.00271 -0.00272 1.91091 A25 1.85357 0.00023 0.00000 0.01176 0.01175 1.86532 A26 1.94571 0.00024 0.00000 0.01445 0.01444 1.96015 A27 1.87555 -0.00035 0.00000 -0.01350 -0.01359 1.86196 A28 1.84230 0.00063 0.00000 0.01904 0.01904 1.86134 A29 1.86187 -0.00052 0.00000 -0.01121 -0.01333 1.84855 A30 2.07581 0.00031 0.00000 -0.04412 -0.05306 2.02274 A31 2.18025 -0.00039 0.00000 -0.05266 -0.05998 2.12027 A32 1.88115 -0.00103 0.00000 -0.00165 -0.00023 1.88092 A33 2.28939 -0.00013 0.00000 -0.00139 -0.00210 2.28729 A34 2.11249 0.00117 0.00000 0.00295 0.00223 2.11472 A35 1.89741 0.00168 0.00000 0.01364 0.01291 1.91032 A36 2.11428 0.00082 0.00000 -0.00818 -0.00820 2.10608 A37 1.89384 -0.00175 0.00000 -0.00523 -0.00520 1.88863 A38 2.27507 0.00093 0.00000 0.01341 0.01340 2.28847 A39 1.90164 -0.00172 0.00000 -0.03783 -0.03756 1.86408 A40 1.64720 -0.00033 0.00000 -0.03062 -0.03141 1.61579 A41 1.55238 0.00115 0.00000 0.03744 0.03767 1.59005 A42 1.87792 0.00161 0.00000 0.01060 0.01101 1.88893 A43 2.21608 -0.00043 0.00000 -0.01376 -0.01436 2.20172 A44 2.10600 -0.00090 0.00000 0.01491 0.01475 2.12074 D1 3.12468 0.00063 0.00000 0.21861 0.21814 -2.94037 D2 -0.50670 -0.00157 0.00000 0.09158 0.09207 -0.41464 D3 -1.08302 0.00103 0.00000 0.21346 0.21297 -0.87005 D4 1.56879 -0.00117 0.00000 0.08642 0.08690 1.65568 D5 1.01782 0.00057 0.00000 0.21336 0.21288 1.23071 D6 -2.61356 -0.00163 0.00000 0.08633 0.08681 -2.52675 D7 -3.06298 -0.00662 0.00000 -0.08245 -0.08234 3.13787 D8 -0.15319 -0.00317 0.00000 -0.10450 -0.10437 -0.25757 D9 0.57439 -0.00341 0.00000 0.04923 0.04911 0.62350 D10 -2.79902 0.00004 0.00000 0.02719 0.02708 -2.77194 D11 -0.01687 -0.00173 0.00000 -0.07770 -0.07772 -0.09459 D12 2.91839 0.00236 0.00000 -0.02748 -0.02747 2.89092 D13 -2.92742 -0.00493 0.00000 -0.05546 -0.05547 -2.98289 D14 0.00785 -0.00084 0.00000 -0.00524 -0.00522 0.00262 D15 3.03204 0.00316 0.00000 -0.01398 -0.01405 3.01799 D16 -0.52454 0.00067 0.00000 0.00511 0.00522 -0.51932 D17 0.95699 0.00808 0.00000 -0.01866 -0.01868 0.93831 D18 0.09723 -0.00099 0.00000 -0.06437 -0.06445 0.03278 D19 2.82383 -0.00348 0.00000 -0.04528 -0.04518 2.77865 D20 -1.97782 0.00394 0.00000 -0.06904 -0.06908 -2.04691 D21 -2.51664 -0.00269 0.00000 -0.06093 -0.06098 -2.57762 D22 1.71369 -0.00278 0.00000 -0.06867 -0.06870 1.64499 D23 -0.32550 -0.00275 0.00000 -0.04790 -0.04796 -0.37346 D24 1.02202 -0.00065 0.00000 -0.08676 -0.08666 0.93536 D25 -1.03084 -0.00074 0.00000 -0.09449 -0.09438 -1.12522 D26 -3.07002 -0.00072 0.00000 -0.07372 -0.07365 3.13952 D27 -0.51743 0.00340 0.00000 -0.04741 -0.04746 -0.56489 D28 -2.57029 0.00331 0.00000 -0.05515 -0.05518 -2.62547 D29 1.67372 0.00334 0.00000 -0.03438 -0.03445 1.63927 D30 -0.73771 -0.00199 0.00000 0.11342 0.11242 -0.62529 D31 1.18733 -0.00075 0.00000 0.10487 0.10581 1.29315 D32 -2.98966 -0.00158 0.00000 0.12202 0.12212 -2.86754 D33 -2.98079 0.00030 0.00000 0.11123 0.11025 -2.87054 D34 -1.05575 0.00154 0.00000 0.10268 0.10364 -0.95211 D35 1.05045 0.00072 0.00000 0.11983 0.11994 1.17039 D36 1.32918 -0.00099 0.00000 0.13226 0.13121 1.46038 D37 -3.02897 0.00025 0.00000 0.12371 0.12460 -2.90437 D38 -0.92277 -0.00057 0.00000 0.14086 0.14090 -0.78187 D39 1.36190 0.00005 0.00000 -0.02637 -0.02636 1.33554 D40 -2.84981 0.00028 0.00000 -0.02857 -0.02861 -2.87841 D41 -0.81210 0.00011 0.00000 -0.03022 -0.03019 -0.84229 D42 -0.08658 -0.00065 0.00000 0.00249 0.00335 -0.08323 D43 3.07433 -0.00094 0.00000 0.00817 0.00882 3.08314 D44 -2.67034 0.00041 0.00000 0.18093 0.18016 -2.49018 D45 0.49056 0.00013 0.00000 0.18660 0.18563 0.67619 D46 1.76287 0.00029 0.00000 -0.02218 -0.02331 1.73957 D47 -0.00275 0.00068 0.00000 0.02276 0.02205 0.01930 D48 -2.71314 0.00015 0.00000 -0.01100 -0.01162 -2.72476 D49 -1.97913 -0.00057 0.00000 -0.20954 -0.20828 -2.18742 D50 2.53843 -0.00018 0.00000 -0.16460 -0.16293 2.37549 D51 -0.17196 -0.00071 0.00000 -0.19836 -0.19660 -0.36856 D52 0.14620 0.00036 0.00000 -0.02771 -0.02822 0.11798 D53 -3.01236 0.00059 0.00000 -0.03274 -0.03309 -3.04545 D54 2.99337 0.00044 0.00000 0.04376 0.04437 3.03773 D55 -0.14865 0.00008 0.00000 0.04217 0.04233 -0.10632 D56 -1.85272 0.00096 0.00000 0.00782 0.00836 -1.84436 D57 0.09285 -0.00067 0.00000 -0.04180 -0.04120 0.05165 D58 2.83575 -0.00009 0.00000 -0.01898 -0.01795 2.81780 D59 1.28840 0.00056 0.00000 0.00603 0.00603 1.29443 D60 -3.04922 -0.00107 0.00000 -0.04359 -0.04353 -3.09275 D61 -0.30632 -0.00049 0.00000 -0.02077 -0.02028 -0.32660 Item Value Threshold Converged? Maximum Force 0.025720 0.000450 NO RMS Force 0.004362 0.000300 NO Maximum Displacement 0.343845 0.001800 NO RMS Displacement 0.119797 0.001200 NO Predicted change in Energy=-4.592642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115043 0.026552 -0.032202 2 6 0 0.086012 -0.079564 1.478746 3 6 0 1.291337 -0.180029 2.204160 4 6 0 1.350658 -0.276846 3.594709 5 6 0 0.263142 -0.182311 4.467260 6 6 0 0.403139 -0.456585 5.949778 7 8 0 -0.760276 -1.017683 6.530205 8 1 0 -0.778656 -1.960136 6.266415 9 1 0 0.579076 0.505654 6.453429 10 1 0 1.296877 -1.073394 6.126096 11 1 0 -0.601925 0.422748 4.210386 12 1 0 2.302624 -0.588713 4.024149 13 1 0 2.194927 -0.423996 1.647605 14 1 0 -0.709112 0.494868 1.949802 15 1 0 -0.872478 0.299762 -0.420397 16 1 0 0.816662 0.809364 -0.351419 17 1 0 0.422919 -0.915517 -0.493560 18 6 0 -0.990118 -1.764270 2.153084 19 6 0 -0.062814 -2.886452 1.813172 20 8 0 0.357165 -3.472327 3.013693 21 6 0 -0.346127 -2.911938 4.072974 22 8 0 -0.219913 -3.346861 5.198832 23 6 0 -1.160346 -1.813659 3.551248 24 1 0 -2.000471 -1.421449 4.104944 25 8 0 0.338579 -3.284312 0.753857 26 1 0 -1.832892 -1.627204 1.484408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514948 0.000000 3 C 2.535282 1.410364 0.000000 4 C 3.843601 2.472963 1.395176 0.000000 5 C 4.506741 2.995521 2.485721 1.397489 0.000000 6 C 6.008369 4.498093 3.859408 2.544887 1.514161 7 O 6.702373 5.207064 4.860601 3.690803 2.449688 8 H 6.664698 5.215935 4.894442 3.808603 2.735500 9 H 6.519837 5.033196 4.362770 3.062667 2.125553 10 H 6.366416 4.904259 4.022402 2.654300 2.148110 11 H 4.320945 2.861369 2.823601 2.163578 1.086472 12 H 4.649520 3.413455 2.121811 1.089917 2.126263 13 H 2.711209 2.143517 1.088921 2.127359 3.426465 14 H 2.197018 1.088158 2.126494 2.746618 2.782346 15 H 1.095691 2.160865 3.435199 4.625568 5.040954 16 H 1.098619 2.161838 2.781223 4.127581 4.950704 17 H 1.093221 2.168482 2.927931 4.240582 5.017255 18 C 3.033793 2.109744 2.778032 3.125690 3.070612 19 C 3.452916 2.830656 3.051446 3.461477 3.803000 20 O 4.645239 3.733688 3.516709 3.396426 3.598041 21 C 5.069504 3.865115 3.692842 3.170415 2.824453 22 O 6.233444 4.960631 4.613107 3.803274 3.283734 23 C 4.225412 2.975863 3.239466 2.944287 2.350892 24 H 4.867040 3.612614 3.998762 3.577782 2.605893 25 O 3.410231 3.295401 3.556361 4.259060 4.839159 26 H 2.971442 2.465242 3.517551 4.051152 3.921541 6 7 8 9 10 6 C 0.000000 7 O 1.416073 0.000000 8 H 1.938444 0.978846 0.000000 9 H 1.100237 2.029855 2.821086 0.000000 10 H 1.100141 2.097210 2.261380 1.765157 0.000000 11 H 2.192912 2.735229 3.152241 2.536312 3.084451 12 H 2.708052 3.980664 4.050042 3.173273 2.380047 13 H 4.660500 5.738073 5.703975 5.154723 4.613578 14 H 4.259363 4.823954 4.966391 4.684251 4.891306 15 H 6.540519 7.075247 7.058994 7.028434 7.031944 16 H 6.440397 7.292571 7.349211 6.815764 6.762661 17 H 6.459691 7.123459 6.944946 7.092585 6.678965 18 C 4.250422 4.446280 4.123418 5.109588 4.635998 19 C 4.820049 5.121441 4.604549 5.783631 4.872089 20 O 4.209205 4.431683 3.762581 5.263588 4.040420 21 C 3.180024 3.130129 2.429855 4.266439 3.208585 22 O 3.050542 2.736717 1.837099 4.129681 2.886022 23 C 3.168451 3.109312 2.745774 4.102128 3.635352 24 H 3.179893 2.753726 2.540665 3.985370 3.883131 25 O 5.915894 6.301689 5.778404 6.848854 5.887907 26 H 5.129300 5.194429 4.908142 5.920967 5.625606 11 12 13 14 15 11 H 0.000000 12 H 3.081256 0.000000 13 H 3.886799 2.384679 0.000000 14 H 2.264273 3.814134 3.060894 0.000000 15 H 4.640310 5.533954 3.769539 2.383819 0.000000 16 H 4.792904 4.827866 2.723396 2.778940 1.765686 17 H 4.996835 4.904057 2.822443 3.039851 1.777726 18 C 3.027578 3.965471 3.492327 2.285605 3.301041 19 C 4.121660 3.970305 3.344921 3.445243 3.974462 20 O 4.186112 3.622301 3.812596 4.243518 5.247252 21 C 3.347305 3.523584 4.304559 4.030627 5.548193 22 O 3.915726 3.917965 5.194786 5.055136 6.730485 23 C 2.397460 3.703551 4.100351 2.845618 4.508146 24 H 2.316919 4.383675 4.963345 3.159829 4.971282 25 O 5.155040 4.671032 3.525084 4.100018 3.961202 26 H 3.626092 4.962987 4.206860 2.445949 2.874696 16 17 18 19 20 16 H 0.000000 17 H 1.774951 0.000000 18 C 4.020022 3.117977 0.000000 19 C 4.372412 3.072708 1.494900 0.000000 20 O 5.465162 4.340786 2.339503 1.400315 0.000000 21 C 5.897069 5.042853 2.327627 2.277635 1.389508 22 O 7.010990 6.223182 3.517725 3.420431 2.263535 23 C 5.100943 4.435523 1.409354 2.318700 2.311490 24 H 5.724678 5.222549 2.224431 3.339606 3.309891 25 O 4.267128 2.678499 2.456379 1.200648 2.267720 26 H 4.040701 3.083430 1.084520 2.197036 3.246466 21 22 23 24 25 21 C 0.000000 22 O 1.213525 0.000000 23 C 1.463342 2.439191 0.000000 24 H 2.226979 2.841512 1.079915 0.000000 25 O 3.409402 4.480360 3.497856 4.491235 0.000000 26 H 3.249875 4.399530 2.181493 2.633937 2.827543 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.308706 -1.336643 -0.448826 2 6 0 -1.796768 -1.314318 -0.356031 3 6 0 -1.161798 -1.492795 0.890598 4 6 0 0.223057 -1.489846 1.059963 5 6 0 1.171135 -1.420784 0.035584 6 6 0 2.649172 -1.265122 0.325172 7 8 0 3.340595 -0.522460 -0.662577 8 1 0 3.120263 0.419123 -0.510865 9 1 0 3.095549 -2.270639 0.339489 10 1 0 2.783438 -0.845597 1.333280 11 1 0 0.954949 -1.829743 -0.947492 12 1 0 0.591744 -1.394859 2.081221 13 1 0 -1.774556 -1.397934 1.785739 14 1 0 -1.291847 -1.748950 -1.216402 15 1 0 -3.631910 -1.389231 -1.494442 16 1 0 -3.714331 -2.221448 0.060636 17 1 0 -3.750765 -0.447631 0.008745 18 6 0 -0.969539 0.506048 -1.029070 19 6 0 -1.330066 1.443653 0.078019 20 8 0 -0.140741 1.866111 0.684581 21 6 0 0.943730 1.393367 -0.044230 22 8 0 2.074533 1.729602 0.240153 23 6 0 0.438360 0.506868 -1.093082 24 1 0 1.036970 0.254654 -1.955794 25 8 0 -2.398601 1.816116 0.479342 26 1 0 -1.577261 0.574739 -1.924693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0673383 0.5962112 0.4478210 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 934.2770564751 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.10D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999296 -0.010012 -0.001138 0.036132 Ang= -4.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.102213947 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 -0.004747303 -0.003021620 0.000978469 2 6 -0.003691033 0.005509366 0.007804308 3 6 -0.002734714 -0.005383465 0.003163448 4 6 0.001838064 0.002599957 0.001165926 5 6 -0.003730687 -0.002469186 -0.005543550 6 6 -0.000690160 -0.001670916 0.000500057 7 8 -0.000072490 0.006001266 0.000589320 8 1 0.002595024 0.000479889 0.000929941 9 1 -0.001134961 -0.000542430 0.000536129 10 1 -0.000699769 -0.001314658 0.000525055 11 1 0.001362311 0.000951435 -0.001983244 12 1 -0.000201619 -0.000740868 0.000189379 13 1 0.000425069 0.000747813 -0.000130658 14 1 0.001513068 0.002122314 0.000390902 15 1 0.000736338 -0.001930228 -0.000665603 16 1 -0.000152749 -0.001155761 0.001540703 17 1 0.000743875 -0.001110022 -0.000638656 18 6 -0.001081897 -0.006936574 -0.005987030 19 6 0.001667125 0.000167728 0.000963481 20 8 0.002283578 0.000290006 -0.000430200 21 6 -0.000269104 -0.000380025 -0.002084085 22 8 -0.000410071 -0.002676252 -0.001439179 23 6 0.006563574 0.005215202 0.000628402 24 1 0.000066909 -0.000830308 0.001292394 25 8 -0.001763296 0.000409361 0.000148010 26 1 0.001584918 0.005667975 -0.002443719 ------------------------------------------------------------------- Cartesian Forces: Max 0.007804308 RMS 0.002653537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036500208 RMS 0.006712778 Search for a saddle point. Step number 54 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06405 -0.00598 0.00191 0.00675 0.01421 Eigenvalues --- 0.01436 0.01800 0.02141 0.02251 0.02303 Eigenvalues --- 0.02483 0.03257 0.03552 0.04208 0.04799 Eigenvalues --- 0.05470 0.05902 0.06222 0.06481 0.07012 Eigenvalues --- 0.07148 0.07323 0.07591 0.08929 0.09381 Eigenvalues --- 0.11676 0.12746 0.13220 0.14171 0.15026 Eigenvalues --- 0.15650 0.15856 0.16028 0.16048 0.16140 Eigenvalues --- 0.17020 0.18550 0.20402 0.21551 0.22416 Eigenvalues --- 0.24522 0.24927 0.25798 0.27389 0.28307 Eigenvalues --- 0.32155 0.32496 0.33413 0.33680 0.33924 Eigenvalues --- 0.34362 0.34436 0.34477 0.34926 0.34957 Eigenvalues --- 0.34988 0.35281 0.35478 0.35705 0.35869 Eigenvalues --- 0.40499 0.41904 0.44050 0.44546 0.46223 Eigenvalues --- 0.47819 0.49319 0.53500 0.54631 0.69092 Eigenvalues --- 1.03261 1.03475 Eigenvectors required to have negative eigenvalues: R13 D48 D50 D9 D16 1 -0.50677 0.22420 -0.22074 0.20824 -0.19468 D1 D5 D45 D3 D44 1 0.18827 0.18713 0.18528 0.18422 0.17988 RFO step: Lambda0=3.627389458D-03 Lambda=-1.05454390D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.13908372 RMS(Int)= 0.00854343 Iteration 2 RMS(Cart)= 0.01561640 RMS(Int)= 0.00049245 Iteration 3 RMS(Cart)= 0.00005874 RMS(Int)= 0.00049099 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00049099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86284 -0.00178 0.00000 0.00271 0.00271 2.86555 R2 2.07056 -0.00091 0.00000 -0.00373 -0.00373 2.06682 R3 2.07609 -0.00137 0.00000 -0.00478 -0.00478 2.07131 R4 2.06589 0.00144 0.00000 0.00422 0.00422 2.07011 R5 2.66520 -0.00003 0.00000 -0.00430 -0.00430 2.66091 R6 2.05632 0.00018 0.00000 -0.00077 -0.00077 2.05555 R7 2.63650 -0.01236 0.00000 0.00364 0.00364 2.64014 R8 2.05776 0.00025 0.00000 0.00018 0.00018 2.05795 R9 2.64087 -0.01333 0.00000 -0.02894 -0.02894 2.61193 R10 2.05964 0.00011 0.00000 -0.00067 -0.00067 2.05897 R11 2.86135 0.00248 0.00000 -0.00857 -0.00857 2.85278 R12 2.05313 -0.00009 0.00000 -0.00410 -0.00410 2.04903 R13 4.44254 -0.00223 0.00000 0.25804 0.25804 4.70058 R14 2.67599 -0.00402 0.00000 -0.00524 -0.00524 2.67075 R15 2.07915 -0.00041 0.00000 -0.00001 -0.00001 2.07913 R16 2.07897 0.00025 0.00000 -0.00047 -0.00047 2.07850 R17 1.84975 -0.00076 0.00000 -0.00329 -0.00329 1.84646 R18 2.82495 -0.00108 0.00000 0.00760 0.00758 2.83254 R19 2.66329 0.00779 0.00000 -0.00646 -0.00605 2.65725 R20 2.04945 0.00099 0.00000 0.00192 0.00192 2.05136 R21 2.64621 -0.00068 0.00000 -0.01107 -0.01150 2.63472 R22 2.26890 -0.00086 0.00000 0.00038 0.00038 2.26928 R23 2.62579 0.00125 0.00000 0.01472 0.01449 2.64028 R24 2.29323 -0.00042 0.00000 -0.00027 -0.00027 2.29296 R25 2.76532 0.00218 0.00000 -0.01741 -0.01716 2.74816 R26 2.04074 0.00031 0.00000 0.00040 0.00040 2.04114 A1 1.93216 0.00190 0.00000 0.01385 0.01383 1.94599 A2 1.93044 -0.00189 0.00000 -0.00330 -0.00340 1.92704 A3 1.94544 -0.00027 0.00000 -0.01091 -0.01095 1.93449 A4 1.87022 0.00098 0.00000 0.01359 0.01352 1.88374 A5 1.89566 -0.00095 0.00000 -0.00289 -0.00285 1.89280 A6 1.88762 0.00026 0.00000 -0.00991 -0.01003 1.87759 A7 2.09624 0.00524 0.00000 0.01709 0.01662 2.11286 A8 1.99191 0.00090 0.00000 0.01540 0.01497 2.00688 A9 2.02575 -0.00379 0.00000 -0.00239 -0.00301 2.02274 A10 2.15786 -0.02442 0.00000 -0.01885 -0.01888 2.13898 A11 2.05132 0.01234 0.00000 0.01475 0.01472 2.06604 A12 2.04720 0.01067 0.00000 0.00791 0.00787 2.05506 A13 2.19508 -0.03650 0.00000 -0.03664 -0.03664 2.15844 A14 2.03722 0.01765 0.00000 0.02131 0.02131 2.05854 A15 2.04097 0.01768 0.00000 0.01508 0.01508 2.05605 A16 2.12600 0.00723 0.00000 0.02447 0.02391 2.14991 A17 2.10559 -0.00403 0.00000 0.00683 0.00410 2.10968 A18 1.75278 -0.02686 0.00000 -0.04141 -0.04100 1.71177 A19 1.98885 -0.00210 0.00000 -0.00176 -0.00212 1.98673 A20 1.88787 0.02347 0.00000 0.01678 0.01692 1.90480 A21 1.38188 0.00031 0.00000 -0.05794 -0.05782 1.32407 A22 1.97919 0.00386 0.00000 -0.00526 -0.00533 1.97386 A23 1.88028 -0.00116 0.00000 -0.00542 -0.00554 1.87474 A24 1.91091 0.00061 0.00000 0.02278 0.02277 1.93367 A25 1.86532 -0.00316 0.00000 -0.01505 -0.01516 1.85016 A26 1.96015 -0.00112 0.00000 -0.00410 -0.00412 1.95603 A27 1.86196 0.00067 0.00000 0.00646 0.00640 1.86837 A28 1.86134 -0.00333 0.00000 -0.01667 -0.01667 1.84466 A29 1.84855 0.00030 0.00000 -0.00232 -0.00268 1.84587 A30 2.02274 -0.00033 0.00000 0.02595 0.02408 2.04682 A31 2.12027 0.00187 0.00000 0.03973 0.03845 2.15871 A32 1.88092 0.00104 0.00000 0.00229 0.00221 1.88313 A33 2.28729 -0.00183 0.00000 -0.01002 -0.00999 2.27730 A34 2.11472 0.00080 0.00000 0.00789 0.00792 2.12264 A35 1.91032 0.00064 0.00000 -0.00179 -0.00218 1.90814 A36 2.10608 -0.00279 0.00000 0.00173 0.00156 2.10764 A37 1.88863 0.00090 0.00000 -0.00066 -0.00033 1.88831 A38 2.28847 0.00190 0.00000 -0.00106 -0.00123 2.28723 A39 1.86408 -0.00526 0.00000 -0.01448 -0.01432 1.84976 A40 1.61579 0.00710 0.00000 -0.03091 -0.03087 1.58492 A41 1.59005 -0.00042 0.00000 -0.04729 -0.04676 1.54330 A42 1.88893 -0.00282 0.00000 0.00647 0.00572 1.89465 A43 2.20172 0.00134 0.00000 0.01362 0.01152 2.21324 A44 2.12074 0.00119 0.00000 0.01856 0.01615 2.13689 D1 -2.94037 -0.00210 0.00000 0.10684 0.10665 -2.83372 D2 -0.41464 0.00026 0.00000 0.15460 0.15471 -0.25993 D3 -0.87005 -0.00087 0.00000 0.13043 0.13027 -0.73978 D4 1.65568 0.00149 0.00000 0.17819 0.17833 1.83401 D5 1.23071 -0.00200 0.00000 0.10840 0.10831 1.33901 D6 -2.52675 0.00036 0.00000 0.15616 0.15637 -2.37038 D7 3.13787 0.00944 0.00000 0.01852 0.01841 -3.12690 D8 -0.25757 0.00472 0.00000 0.03770 0.03762 -0.21995 D9 0.62350 0.00538 0.00000 -0.03624 -0.03616 0.58733 D10 -2.77194 0.00067 0.00000 -0.01707 -0.01696 -2.78890 D11 -0.09459 0.00227 0.00000 0.02823 0.02822 -0.06637 D12 2.89092 -0.00489 0.00000 0.02808 0.02806 2.91899 D13 -2.98289 0.00674 0.00000 0.00816 0.00818 -2.97471 D14 0.00262 -0.00043 0.00000 0.00801 0.00802 0.01064 D15 3.01799 -0.00446 0.00000 -0.00843 -0.00874 3.00925 D16 -0.51932 -0.00163 0.00000 0.08047 0.08067 -0.43865 D17 0.93831 -0.01720 0.00000 -0.01024 -0.01013 0.92818 D18 0.03278 0.00273 0.00000 -0.00877 -0.00908 0.02370 D19 2.77865 0.00556 0.00000 0.08013 0.08033 2.85898 D20 -2.04691 -0.01000 0.00000 -0.01057 -0.01047 -2.05738 D21 -2.57762 0.00212 0.00000 -0.11177 -0.11191 -2.68953 D22 1.64499 0.00453 0.00000 -0.08640 -0.08656 1.55843 D23 -0.37346 0.00405 0.00000 -0.10303 -0.10319 -0.47665 D24 0.93536 0.00005 0.00000 -0.19652 -0.19645 0.73891 D25 -1.12522 0.00246 0.00000 -0.17115 -0.17109 -1.29632 D26 3.13952 0.00198 0.00000 -0.18779 -0.18772 2.95179 D27 -0.56489 -0.00958 0.00000 -0.13738 -0.13729 -0.70217 D28 -2.62547 -0.00718 0.00000 -0.11201 -0.11193 -2.73740 D29 1.63927 -0.00765 0.00000 -0.12864 -0.12856 1.51071 D30 -0.62529 0.00097 0.00000 0.04820 0.04744 -0.57785 D31 1.29315 -0.00043 0.00000 0.04233 0.04151 1.33465 D32 -2.86754 0.00109 0.00000 0.05632 0.05575 -2.81179 D33 -2.87054 -0.00389 0.00000 0.03485 0.03473 -2.83581 D34 -0.95211 -0.00530 0.00000 0.02897 0.02880 -0.92331 D35 1.17039 -0.00377 0.00000 0.04296 0.04304 1.21343 D36 1.46038 -0.00002 0.00000 0.05400 0.05474 1.51512 D37 -2.90437 -0.00142 0.00000 0.04812 0.04881 -2.85556 D38 -0.78187 0.00010 0.00000 0.06211 0.06305 -0.71882 D39 1.33554 0.00261 0.00000 0.05560 0.05553 1.39107 D40 -2.87841 0.00134 0.00000 0.03596 0.03600 -2.84242 D41 -0.84229 -0.00040 0.00000 0.03234 0.03236 -0.80993 D42 -0.08323 0.00099 0.00000 0.04776 0.04783 -0.03539 D43 3.08314 0.00041 0.00000 0.03970 0.03974 3.12288 D44 -2.49018 -0.00175 0.00000 -0.03324 -0.03319 -2.52337 D45 0.67619 -0.00233 0.00000 -0.04129 -0.04128 0.63491 D46 1.73957 0.00386 0.00000 -0.07830 -0.07842 1.66115 D47 0.01930 -0.00104 0.00000 -0.04078 -0.04082 -0.02152 D48 -2.72476 -0.00040 0.00000 -0.14665 -0.14689 -2.87165 D49 -2.18742 0.00559 0.00000 -0.00036 0.00003 -2.18739 D50 2.37549 0.00070 0.00000 0.03716 0.03763 2.41312 D51 -0.36856 0.00133 0.00000 -0.06872 -0.06844 -0.43700 D52 0.11798 -0.00052 0.00000 -0.03700 -0.03708 0.08090 D53 -3.04545 -0.00005 0.00000 -0.03020 -0.03014 -3.07559 D54 3.03773 0.00018 0.00000 0.00776 0.00801 3.04574 D55 -0.10632 -0.00009 0.00000 0.01159 0.01172 -0.09460 D56 -1.84436 0.00414 0.00000 0.04522 0.04521 -1.79915 D57 0.05165 0.00067 0.00000 0.01962 0.01969 0.07134 D58 2.81780 0.00017 0.00000 0.11844 0.11904 2.93684 D59 1.29443 0.00383 0.00000 0.04961 0.04944 1.34387 D60 -3.09275 0.00036 0.00000 0.02400 0.02393 -3.06883 D61 -0.32660 -0.00014 0.00000 0.12282 0.12328 -0.20332 Item Value Threshold Converged? Maximum Force 0.036500 0.000450 NO RMS Force 0.006713 0.000300 NO Maximum Displacement 0.659092 0.001800 NO RMS Displacement 0.139955 0.001200 NO Predicted change in Energy=-5.114546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034212 0.038814 0.053398 2 6 0 0.049499 -0.042888 1.565264 3 6 0 1.287441 -0.203970 2.216626 4 6 0 1.399033 -0.300094 3.605944 5 6 0 0.328996 -0.171672 4.471352 6 6 0 0.428336 -0.440203 5.953576 7 8 0 -0.804714 -0.816673 6.532605 8 1 0 -0.920033 -1.762688 6.316976 9 1 0 0.716678 0.503309 6.440556 10 1 0 1.224265 -1.169045 6.165829 11 1 0 -0.552811 0.391205 4.186227 12 1 0 2.350463 -0.632496 4.019987 13 1 0 2.155538 -0.476466 1.618200 14 1 0 -0.695420 0.543126 2.099013 15 1 0 -0.987285 0.464796 -0.272802 16 1 0 0.770218 0.670654 -0.340410 17 1 0 0.074143 -0.953828 -0.397089 18 6 0 -0.898603 -1.826548 2.053653 19 6 0 0.108801 -2.907316 1.801029 20 8 0 0.421686 -3.496060 3.025514 21 6 0 -0.386287 -2.945145 4.023395 22 8 0 -0.356311 -3.379113 5.156119 23 6 0 -1.165317 -1.868018 3.433659 24 1 0 -1.996256 -1.406128 3.946364 25 8 0 0.626848 -3.266724 0.779023 26 1 0 -1.661665 -1.671128 1.297367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516384 0.000000 3 C 2.546618 1.408090 0.000000 4 C 3.845729 2.460035 1.397103 0.000000 5 C 4.437853 2.922337 2.450194 1.382173 0.000000 6 C 5.937634 4.422517 3.841701 2.544260 1.509624 7 O 6.580703 5.099304 4.835307 3.699824 2.439281 8 H 6.577423 5.145529 4.910745 3.855767 2.738199 9 H 6.447897 4.950953 4.320602 3.024251 2.117466 10 H 6.356454 4.879908 4.065903 2.708991 2.160443 11 H 4.180119 2.724089 2.760450 2.150422 1.084302 12 H 4.676661 3.415807 2.136765 1.089560 2.121889 13 H 2.740278 2.150858 1.089018 2.134135 3.401416 14 H 2.208182 1.087752 2.122198 2.714516 2.681111 15 H 1.093716 2.170518 3.437859 4.617817 4.964341 16 H 1.096090 2.158742 2.751530 4.112355 4.904818 17 H 1.095454 2.163619 2.977563 4.266963 4.937452 18 C 2.868408 2.078188 2.727289 3.165248 3.176615 19 C 3.428461 2.874726 2.978253 3.423451 3.829212 20 O 4.640760 3.767659 3.498813 3.392094 3.626375 21 C 4.978840 3.828239 3.685081 3.218373 2.899043 22 O 6.150101 4.918265 4.628615 3.868415 3.350557 23 C 4.042470 2.880586 3.204098 3.010640 2.487442 24 H 4.592675 3.422452 3.901262 3.587085 2.684454 25 O 3.448204 3.368178 3.447252 4.169969 4.827148 26 H 2.668326 2.377187 3.419768 4.071502 4.035503 6 7 8 9 10 6 C 0.000000 7 O 1.413300 0.000000 8 H 1.923310 0.977107 0.000000 9 H 1.100230 2.016299 2.798005 0.000000 10 H 1.099893 2.091757 2.230082 1.769149 0.000000 11 H 2.185729 2.651022 3.051917 2.589628 3.084024 12 H 2.733187 4.037612 4.153267 3.133442 2.482105 13 H 4.666908 5.747192 5.761250 5.126929 4.693386 14 H 4.133693 4.638722 4.812322 4.565589 4.812039 15 H 6.449092 6.927414 6.956391 6.926337 7.001168 16 H 6.400401 7.206309 7.286898 6.783242 6.776562 17 H 6.381238 6.986548 6.835299 7.020648 6.666408 18 C 4.346506 4.592350 4.263856 5.223245 4.674278 19 C 4.840702 5.252915 4.771001 5.790258 4.828802 20 O 4.232240 4.580706 3.954556 5.267304 3.990077 21 C 3.265569 3.316867 2.635072 4.353278 3.215343 22 O 3.144647 2.943107 2.068382 4.227799 2.898644 23 C 3.305808 3.292238 2.895648 4.266911 3.696406 24 H 3.292499 2.907898 2.627773 4.150536 3.918416 25 O 5.899544 6.415280 5.943390 6.802512 5.811613 26 H 5.250101 5.373283 5.074926 6.069356 5.681778 11 12 13 14 15 11 H 0.000000 12 H 3.082952 0.000000 13 H 3.831810 2.414731 0.000000 14 H 2.097589 3.788091 3.065732 0.000000 15 H 4.480750 5.547310 3.786713 2.390988 0.000000 16 H 4.724292 4.817513 2.659163 2.848709 1.770809 17 H 4.817568 4.979503 2.936233 3.010585 1.776111 18 C 3.096106 3.981037 3.367508 2.378801 3.266575 19 C 4.123971 3.888911 3.183015 3.555435 4.107714 20 O 4.172257 3.592931 3.755625 4.292011 5.343451 21 C 3.344469 3.583037 4.282547 3.995853 5.517808 22 O 3.898026 4.020115 5.220308 4.984462 6.681838 23 C 2.458782 3.772400 4.032416 2.795657 4.383100 24 H 2.317644 4.415641 4.849949 2.984036 4.724378 25 O 5.136251 4.518169 3.290387 4.243315 4.199524 26 H 3.718640 4.958688 4.012628 2.545424 2.735396 16 17 18 19 20 16 H 0.000000 17 H 1.768240 0.000000 18 C 3.840900 2.777410 0.000000 19 C 4.221977 2.940924 1.498913 0.000000 20 O 5.367720 4.277609 2.339861 1.394232 0.000000 21 C 5.783969 4.870114 2.322415 2.277160 1.397174 22 O 6.919647 6.074983 3.511387 3.419877 2.271219 23 C 4.943151 4.128756 1.406155 2.317110 2.309910 24 H 5.508433 4.832878 2.227993 3.359657 3.325993 25 O 4.095928 2.652962 2.454748 1.200850 2.267467 26 H 3.752374 2.529571 1.085535 2.217293 3.264540 21 22 23 24 25 21 C 0.000000 22 O 1.213380 0.000000 23 C 1.454263 2.429974 0.000000 24 H 2.228566 2.836476 1.080125 0.000000 25 O 3.414059 4.487561 3.495042 4.513816 0.000000 26 H 3.268170 4.417141 2.202014 2.683163 2.837587 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.145093 -1.463508 -0.598094 2 6 0 -1.645523 -1.421112 -0.376929 3 6 0 -1.101117 -1.464792 0.920928 4 6 0 0.274031 -1.410418 1.161566 5 6 0 1.226754 -1.385915 0.160506 6 6 0 2.696129 -1.160900 0.423701 7 8 0 3.379161 -0.607613 -0.682986 8 1 0 3.177487 0.348322 -0.667018 9 1 0 3.153481 -2.145727 0.601043 10 1 0 2.842595 -0.567894 1.338390 11 1 0 1.015568 -1.800453 -0.818917 12 1 0 0.606931 -1.236489 2.184341 13 1 0 -1.770154 -1.320155 1.767940 14 1 0 -1.052512 -1.893441 -1.156961 15 1 0 -3.390661 -1.731091 -1.629748 16 1 0 -3.608072 -2.205709 0.062361 17 1 0 -3.599610 -0.492250 -0.374285 18 6 0 -1.071988 0.479511 -0.991385 19 6 0 -1.405425 1.395150 0.147547 20 8 0 -0.209855 1.907682 0.649348 21 6 0 0.851088 1.472019 -0.148582 22 8 0 1.978713 1.877056 0.042991 23 6 0 0.325827 0.538693 -1.132391 24 1 0 0.905622 0.202655 -1.979496 25 8 0 -2.466458 1.686990 0.628255 26 1 0 -1.761261 0.456937 -1.829705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0342082 0.5985074 0.4505036 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.4064322690 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.11D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999723 0.013964 -0.000701 -0.018917 Ang= 2.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.102094323 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 0.002328540 -0.000539450 0.000095766 2 6 0.003666902 -0.002220409 -0.002107576 3 6 -0.001571400 0.000205160 -0.002954243 4 6 0.002221768 0.001168020 0.001335391 5 6 -0.003619196 -0.003556162 0.001635072 6 6 0.000907051 0.003425718 0.000693397 7 8 -0.001032446 -0.003162148 -0.001798244 8 1 0.000184099 -0.000217104 0.000232990 9 1 0.000673894 -0.000146207 0.000664047 10 1 -0.000349712 -0.000314390 -0.000732180 11 1 0.000276046 0.001003695 -0.000904082 12 1 -0.000143762 -0.001061281 -0.000649771 13 1 -0.000409362 0.000538591 -0.000593276 14 1 -0.001336643 -0.002172761 0.000130660 15 1 -0.000488602 -0.000538527 0.000120499 16 1 -0.000558131 0.000288917 -0.000799685 17 1 0.001280648 0.000644392 -0.000659538 18 6 -0.003351749 0.002456684 0.006898599 19 6 0.000650616 -0.000343305 0.001976387 20 8 0.002208125 0.000629193 -0.002553876 21 6 -0.001298939 0.001849055 0.003786703 22 8 0.000223512 0.000835543 -0.000009119 23 6 0.000738632 0.000519826 -0.003927637 24 1 -0.000838236 -0.002460902 0.001038097 25 8 -0.001524129 0.000214847 -0.001005674 26 1 0.001162472 0.002953005 0.000087293 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898599 RMS 0.001822699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019428839 RMS 0.003561989 Search for a saddle point. Step number 55 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07045 -0.00292 0.00198 0.00668 0.01418 Eigenvalues --- 0.01437 0.01800 0.02141 0.02256 0.02301 Eigenvalues --- 0.02485 0.03255 0.03540 0.04216 0.04797 Eigenvalues --- 0.05468 0.05924 0.06234 0.06454 0.07007 Eigenvalues --- 0.07141 0.07321 0.07547 0.08916 0.09390 Eigenvalues --- 0.11703 0.12750 0.13430 0.14165 0.15121 Eigenvalues --- 0.15652 0.15861 0.16033 0.16056 0.16144 Eigenvalues --- 0.16978 0.18524 0.20467 0.21551 0.22434 Eigenvalues --- 0.24535 0.24933 0.25782 0.27371 0.28412 Eigenvalues --- 0.32164 0.32492 0.33411 0.33670 0.33908 Eigenvalues --- 0.34362 0.34437 0.34475 0.34927 0.34957 Eigenvalues --- 0.34988 0.35279 0.35486 0.35706 0.35868 Eigenvalues --- 0.40512 0.42213 0.44037 0.44595 0.46220 Eigenvalues --- 0.47974 0.49567 0.53465 0.54522 0.71904 Eigenvalues --- 1.03261 1.03475 Eigenvectors required to have negative eigenvalues: R13 D48 D50 D9 D16 1 -0.52083 0.23958 -0.22747 0.20657 -0.19396 D61 D45 D58 D44 D1 1 -0.19104 0.18883 -0.18873 0.18480 0.15810 RFO step: Lambda0=1.140574995D-04 Lambda=-5.69760163D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14724909 RMS(Int)= 0.00758718 Iteration 2 RMS(Cart)= 0.01096950 RMS(Int)= 0.00033211 Iteration 3 RMS(Cart)= 0.00006213 RMS(Int)= 0.00032700 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86555 0.00109 0.00000 0.00079 0.00079 2.86634 R2 2.06682 0.00018 0.00000 -0.00177 -0.00177 2.06506 R3 2.07131 0.00004 0.00000 -0.00205 -0.00205 2.06926 R4 2.07011 -0.00019 0.00000 0.00145 0.00145 2.07156 R5 2.66091 -0.00333 0.00000 -0.01141 -0.01141 2.64949 R6 2.05555 -0.00019 0.00000 -0.00258 -0.00258 2.05297 R7 2.64014 0.00624 0.00000 0.00214 0.00214 2.64228 R8 2.05795 -0.00013 0.00000 0.00044 0.00044 2.05839 R9 2.61193 0.00801 0.00000 0.01685 0.01685 2.62878 R10 2.05897 -0.00005 0.00000 0.00071 0.00071 2.05968 R11 2.85278 -0.00083 0.00000 0.00063 0.00063 2.85340 R12 2.04903 0.00053 0.00000 0.00336 0.00336 2.05239 R13 4.70058 -0.00594 0.00000 -0.12038 -0.12038 4.58020 R14 2.67075 0.00100 0.00000 0.00593 0.00593 2.67668 R15 2.07913 0.00035 0.00000 -0.00000 -0.00000 2.07913 R16 2.07850 -0.00019 0.00000 -0.00391 -0.00391 2.07458 R17 1.84646 0.00014 0.00000 -0.00264 -0.00264 1.84382 R18 2.83254 -0.00070 0.00000 -0.00618 -0.00620 2.82634 R19 2.65725 -0.00791 0.00000 -0.01840 -0.01818 2.63906 R20 2.05136 -0.00046 0.00000 -0.00374 -0.00374 2.04763 R21 2.63472 -0.00032 0.00000 -0.01346 -0.01366 2.62105 R22 2.26928 0.00013 0.00000 0.00548 0.00548 2.27475 R23 2.64028 0.00264 0.00000 0.02372 0.02358 2.66386 R24 2.29296 -0.00030 0.00000 -0.00244 -0.00244 2.29052 R25 2.74816 -0.00111 0.00000 -0.00425 -0.00411 2.74405 R26 2.04114 0.00009 0.00000 0.00134 0.00134 2.04248 A1 1.94599 -0.00061 0.00000 -0.00144 -0.00145 1.94454 A2 1.92704 0.00109 0.00000 0.00413 0.00412 1.93117 A3 1.93449 0.00092 0.00000 0.00656 0.00656 1.94104 A4 1.88374 -0.00031 0.00000 0.00470 0.00469 1.88844 A5 1.89280 -0.00006 0.00000 0.00135 0.00134 1.89415 A6 1.87759 -0.00112 0.00000 -0.01590 -0.01590 1.86169 A7 2.11286 -0.00482 0.00000 -0.01947 -0.02015 2.09271 A8 2.00688 0.00125 0.00000 0.02991 0.02921 2.03609 A9 2.02274 0.00357 0.00000 0.02604 0.02529 2.04804 A10 2.13898 0.01289 0.00000 0.03511 0.03511 2.17409 A11 2.06604 -0.00819 0.00000 -0.02643 -0.02643 2.03961 A12 2.05506 -0.00492 0.00000 -0.01078 -0.01078 2.04429 A13 2.15844 0.01943 0.00000 0.03605 0.03568 2.19412 A14 2.05854 -0.01101 0.00000 -0.02736 -0.02771 2.03083 A15 2.05605 -0.00829 0.00000 -0.01582 -0.01621 2.03985 A16 2.14991 -0.00591 0.00000 -0.03529 -0.03477 2.11514 A17 2.10968 0.00394 0.00000 0.02258 0.02238 2.13206 A18 1.71177 0.00871 0.00000 0.05467 0.05382 1.76560 A19 1.98673 0.00175 0.00000 0.01590 0.01558 2.00230 A20 1.90480 -0.00346 0.00000 -0.04711 -0.04666 1.85814 A21 1.32407 -0.00358 0.00000 -0.01136 -0.01132 1.31275 A22 1.97386 -0.00266 0.00000 -0.01192 -0.01260 1.96126 A23 1.87474 0.00168 0.00000 0.03614 0.03607 1.91081 A24 1.93367 -0.00033 0.00000 -0.01907 -0.01973 1.91395 A25 1.85016 0.00182 0.00000 0.02620 0.02607 1.87623 A26 1.95603 0.00011 0.00000 -0.02838 -0.02916 1.92686 A27 1.86837 -0.00030 0.00000 0.00352 0.00386 1.87222 A28 1.84466 -0.00009 0.00000 -0.02829 -0.02829 1.81637 A29 1.84587 0.00001 0.00000 -0.00034 -0.00148 1.84439 A30 2.04682 0.00072 0.00000 0.02244 0.02171 2.06853 A31 2.15871 -0.00041 0.00000 0.02661 0.02574 2.18445 A32 1.88313 0.00027 0.00000 0.00587 0.00517 1.88830 A33 2.27730 -0.00177 0.00000 -0.01666 -0.01631 2.26099 A34 2.12264 0.00150 0.00000 0.01073 0.01107 2.13370 A35 1.90814 -0.00126 0.00000 -0.00971 -0.01082 1.89732 A36 2.10764 0.00156 0.00000 0.00262 0.00282 2.11046 A37 1.88831 -0.00219 0.00000 -0.00835 -0.00880 1.87950 A38 2.28723 0.00063 0.00000 0.00571 0.00591 2.29314 A39 1.84976 -0.00361 0.00000 -0.00783 -0.00772 1.84203 A40 1.58492 -0.00150 0.00000 -0.00988 -0.00974 1.57518 A41 1.54330 0.00282 0.00000 -0.00061 -0.00066 1.54263 A42 1.89465 0.00321 0.00000 0.00661 0.00646 1.90110 A43 2.21324 -0.00182 0.00000 0.01130 0.01132 2.22456 A44 2.13689 -0.00086 0.00000 -0.01344 -0.01349 2.12341 D1 -2.83372 -0.00140 0.00000 0.15488 0.15480 -2.67892 D2 -0.25993 -0.00012 0.00000 0.23106 0.23114 -0.02879 D3 -0.73978 -0.00145 0.00000 0.16261 0.16253 -0.57724 D4 1.83401 -0.00018 0.00000 0.23879 0.23888 2.07289 D5 1.33901 -0.00155 0.00000 0.14963 0.14955 1.48856 D6 -2.37038 -0.00028 0.00000 0.22582 0.22589 -2.14449 D7 -3.12690 -0.00062 0.00000 0.07997 0.08001 -3.04690 D8 -0.21995 -0.00250 0.00000 0.06771 0.06776 -0.15219 D9 0.58733 -0.00116 0.00000 0.00214 0.00210 0.58943 D10 -2.78890 -0.00304 0.00000 -0.01012 -0.01015 -2.79905 D11 -0.06637 -0.00622 0.00000 -0.01694 -0.01705 -0.08341 D12 2.91899 -0.00607 0.00000 -0.07315 -0.07306 2.84593 D13 -2.97471 -0.00391 0.00000 -0.00271 -0.00281 -2.97752 D14 0.01064 -0.00377 0.00000 -0.05892 -0.05882 -0.04818 D15 3.00925 -0.00307 0.00000 -0.07358 -0.07382 2.93543 D16 -0.43865 -0.00361 0.00000 -0.05771 -0.05801 -0.49665 D17 0.92818 -0.00264 0.00000 -0.03869 -0.03829 0.88989 D18 0.02370 -0.00299 0.00000 -0.01648 -0.01663 0.00707 D19 2.85898 -0.00352 0.00000 -0.00060 -0.00081 2.85817 D20 -2.05738 -0.00255 0.00000 0.01841 0.01891 -2.03847 D21 -2.68953 0.00038 0.00000 -0.13409 -0.13453 -2.82406 D22 1.55843 -0.00141 0.00000 -0.18237 -0.18280 1.37563 D23 -0.47665 -0.00185 0.00000 -0.19730 -0.19741 -0.67406 D24 0.73891 0.00042 0.00000 -0.15081 -0.15115 0.58776 D25 -1.29632 -0.00137 0.00000 -0.19909 -0.19942 -1.49573 D26 2.95179 -0.00182 0.00000 -0.21402 -0.21403 2.73776 D27 -0.70217 0.00534 0.00000 -0.12375 -0.12332 -0.82549 D28 -2.73740 0.00355 0.00000 -0.17204 -0.17159 -2.90899 D29 1.51071 0.00311 0.00000 -0.18696 -0.18620 1.32451 D30 -0.57785 -0.00531 0.00000 -0.02953 -0.02984 -0.60768 D31 1.33465 -0.00284 0.00000 -0.02659 -0.02690 1.30776 D32 -2.81179 -0.00367 0.00000 -0.03980 -0.04012 -2.85191 D33 -2.83581 -0.00177 0.00000 0.00247 0.00289 -2.83292 D34 -0.92331 0.00070 0.00000 0.00542 0.00583 -0.91748 D35 1.21343 -0.00013 0.00000 -0.00779 -0.00739 1.20603 D36 1.51512 -0.00313 0.00000 -0.01788 -0.01796 1.49716 D37 -2.85556 -0.00066 0.00000 -0.01493 -0.01502 -2.87058 D38 -0.71882 -0.00149 0.00000 -0.02814 -0.02825 -0.74707 D39 1.39107 -0.00122 0.00000 0.12141 0.12167 1.51274 D40 -2.84242 0.00052 0.00000 0.17535 0.17554 -2.66688 D41 -0.80993 0.00130 0.00000 0.18036 0.17992 -0.63000 D42 -0.03539 -0.00141 0.00000 -0.07385 -0.07416 -0.10956 D43 3.12288 -0.00088 0.00000 -0.06956 -0.06972 3.05317 D44 -2.52337 -0.00159 0.00000 -0.14152 -0.14182 -2.66519 D45 0.63491 -0.00106 0.00000 -0.13724 -0.13737 0.49754 D46 1.66115 -0.00038 0.00000 0.02733 0.02713 1.68828 D47 -0.02152 0.00157 0.00000 0.03898 0.03868 0.01716 D48 -2.87165 -0.00036 0.00000 0.02499 0.02471 -2.84694 D49 -2.18739 0.00038 0.00000 0.09754 0.09763 -2.08976 D50 2.41312 0.00232 0.00000 0.10919 0.10918 2.52230 D51 -0.43700 0.00040 0.00000 0.09519 0.09521 -0.34180 D52 0.08090 0.00052 0.00000 0.07996 0.07988 0.16078 D53 -3.07559 0.00001 0.00000 0.07582 0.07551 -3.00009 D54 3.04574 0.00114 0.00000 -0.06592 -0.06576 2.97998 D55 -0.09460 0.00062 0.00000 -0.05543 -0.05525 -0.14984 D56 -1.79915 0.00263 0.00000 0.01870 0.01872 -1.78043 D57 0.07134 -0.00135 0.00000 0.00766 0.00776 0.07910 D58 2.93684 0.00024 0.00000 0.02569 0.02550 2.96234 D59 1.34387 0.00205 0.00000 0.03066 0.03075 1.37462 D60 -3.06883 -0.00193 0.00000 0.01962 0.01979 -3.04903 D61 -0.20332 -0.00034 0.00000 0.03765 0.03753 -0.16579 Item Value Threshold Converged? Maximum Force 0.019429 0.000450 NO RMS Force 0.003562 0.000300 NO Maximum Displacement 0.442010 0.001800 NO RMS Displacement 0.148252 0.001200 NO Predicted change in Energy=-4.343866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088632 -0.084664 -0.021109 2 6 0 0.054618 -0.059172 1.495095 3 6 0 1.253227 -0.091069 2.221774 4 6 0 1.334257 -0.180683 3.614782 5 6 0 0.256538 -0.157434 4.494047 6 6 0 0.426597 -0.522645 5.949267 7 8 0 -0.805216 -0.837507 6.573598 8 1 0 -0.927884 -1.787976 6.390385 9 1 0 0.864807 0.328016 6.492272 10 1 0 1.127291 -1.362914 6.039763 11 1 0 -0.668418 0.361981 4.261166 12 1 0 2.298548 -0.480195 4.025143 13 1 0 2.165706 -0.280657 1.657941 14 1 0 -0.794892 0.437576 1.955323 15 1 0 -0.795501 0.395046 -0.448141 16 1 0 0.975438 0.436752 -0.396253 17 1 0 0.144441 -1.112029 -0.399401 18 6 0 -0.996702 -1.750434 2.142387 19 6 0 0.016547 -2.792222 1.788938 20 8 0 0.488385 -3.354274 2.965900 21 6 0 -0.304846 -2.894111 4.036487 22 8 0 -0.194455 -3.373317 5.144340 23 6 0 -1.177587 -1.853169 3.523339 24 1 0 -1.993313 -1.456066 4.110787 25 8 0 0.424247 -3.129114 0.707599 26 1 0 -1.777436 -1.524018 1.425948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516800 0.000000 3 C 2.527221 1.402050 0.000000 4 C 3.844542 2.478974 1.398237 0.000000 5 C 4.518863 3.007347 2.482140 1.391088 0.000000 6 C 5.995951 4.493642 3.842366 2.527964 1.509955 7 O 6.697455 5.209252 4.871625 3.709900 2.431945 8 H 6.711321 5.283743 5.001406 3.924876 2.767241 9 H 6.572433 5.077213 4.308555 2.959579 2.144424 10 H 6.280677 4.848131 4.026225 2.705742 2.144909 11 H 4.371555 2.889861 2.838501 2.173247 1.086079 12 H 4.627345 3.407877 2.120437 1.089936 2.119871 13 H 2.678032 2.128912 1.089251 2.128503 3.421053 14 H 2.227023 1.086386 2.131960 2.769354 2.811523 15 H 1.092781 2.169144 3.400301 4.623275 5.083035 16 H 1.095004 2.161261 2.685112 4.074110 4.978444 17 H 1.096220 2.169261 3.023628 4.289141 4.986948 18 C 2.938274 2.093950 2.796780 3.172607 3.104604 19 C 3.257658 2.749064 3.002158 3.448217 3.783823 20 O 4.446614 3.634435 3.433252 3.347869 3.550884 21 C 4.950949 3.824233 3.684809 3.197997 2.830886 22 O 6.130027 4.935846 4.627130 3.856089 3.311825 23 C 4.158609 2.974983 3.272296 3.019094 2.423738 24 H 4.825744 3.603773 3.996450 3.597965 2.625865 25 O 3.148385 3.190817 3.494231 4.239466 4.816243 26 H 2.765488 2.346695 3.445520 4.034622 3.926555 6 7 8 9 10 6 C 0.000000 7 O 1.416436 0.000000 8 H 1.905326 0.975708 0.000000 9 H 1.100230 2.038144 2.775165 0.000000 10 H 1.097822 2.072587 2.127759 1.770002 0.000000 11 H 2.198023 2.608607 3.036974 2.707353 3.059941 12 H 2.684819 4.031829 4.208863 2.965728 2.491933 13 H 4.636651 5.770628 5.851354 5.043171 4.631409 14 H 4.285516 4.791076 4.963925 4.832236 4.859959 15 H 6.577424 7.129103 7.179732 7.136557 6.991456 16 H 6.441062 7.305702 7.391245 6.890271 6.684621 17 H 6.382207 7.042722 6.907096 7.077274 6.518571 18 C 4.245654 4.528326 4.248722 5.167849 4.455453 19 C 4.756832 5.233467 4.803517 5.707607 4.620193 20 O 4.113687 4.585085 4.023209 5.112363 3.717843 21 C 3.133302 3.304076 2.674424 4.216760 2.899775 22 O 3.026540 2.974246 2.145659 4.079071 2.567201 23 C 3.198253 3.236404 2.878638 4.212303 3.447492 24 H 3.179190 2.803503 2.538084 4.125926 3.669850 25 O 5.853953 6.416618 5.993410 6.753390 5.660893 26 H 5.130392 5.283447 5.043516 6.006589 5.454419 11 12 13 14 15 11 H 0.000000 12 H 3.093194 0.000000 13 H 3.901540 2.379308 0.000000 14 H 2.310546 3.833514 3.060953 0.000000 15 H 4.711137 5.509034 3.696065 2.403840 0.000000 16 H 4.939575 4.705332 2.480146 2.943463 1.772190 17 H 4.955232 4.961449 3.001558 2.971253 1.776835 18 C 3.009866 4.002118 3.520761 2.205246 3.369630 19 C 4.065720 3.943806 3.308172 3.334323 3.977766 20 O 4.102006 3.557951 3.737818 4.128704 5.230817 21 C 3.284021 3.550320 4.311757 3.958728 5.583116 22 O 3.867439 3.979676 5.223972 5.005323 6.770352 23 C 2.389671 3.770991 4.138853 2.802257 4.579641 24 H 2.254608 4.402242 4.969455 3.109361 5.064109 25 O 5.099950 4.640675 3.471244 3.970440 3.904258 26 H 3.581253 4.945607 4.141031 2.256875 2.856434 16 17 18 19 20 16 H 0.000000 17 H 1.757637 0.000000 18 C 3.888163 2.858400 0.000000 19 C 4.015072 2.761925 1.495634 0.000000 20 O 5.090498 4.058474 2.335799 1.387001 0.000000 21 C 5.690602 4.801539 2.318249 2.272697 1.409653 22 O 6.825206 5.996777 3.505577 3.411878 2.283032 23 C 5.024187 4.205346 1.396532 2.305628 2.310739 24 H 5.719236 5.003014 2.225868 3.349005 3.327580 25 O 3.773287 2.317838 2.445091 1.203748 2.270404 26 H 3.839707 2.682395 1.083557 2.226764 3.294728 21 22 23 24 25 21 C 0.000000 22 O 1.212090 0.000000 23 C 1.452087 2.430029 0.000000 24 H 2.219102 2.824884 1.080832 0.000000 25 O 3.415889 4.486323 3.481709 4.497264 0.000000 26 H 3.295541 4.444341 2.206175 2.694361 2.817759 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.246723 -1.275823 -0.459772 2 6 0 -1.733176 -1.342499 -0.386200 3 6 0 -1.101905 -1.551611 0.848107 4 6 0 0.281873 -1.522148 1.046496 5 6 0 1.242098 -1.377103 0.050475 6 6 0 2.685767 -1.094881 0.391258 7 8 0 3.409847 -0.581506 -0.712575 8 1 0 3.253478 0.380735 -0.672006 9 1 0 3.177874 -2.027637 0.704791 10 1 0 2.735976 -0.399027 1.238890 11 1 0 1.073110 -1.712401 -0.968635 12 1 0 0.620841 -1.415723 2.076901 13 1 0 -1.731884 -1.513115 1.735863 14 1 0 -1.216777 -1.691061 -1.276184 15 1 0 -3.611731 -1.573386 -1.445872 16 1 0 -3.699086 -1.937451 0.286318 17 1 0 -3.610138 -0.264247 -0.244501 18 6 0 -0.976166 0.490233 -1.058996 19 6 0 -1.389359 1.341420 0.099310 20 8 0 -0.243176 1.771111 0.751539 21 6 0 0.877869 1.429052 -0.031645 22 8 0 1.981948 1.845098 0.245984 23 6 0 0.416286 0.580511 -1.115839 24 1 0 1.058606 0.319747 -1.945069 25 8 0 -2.493166 1.632632 0.481168 26 1 0 -1.633286 0.431985 -1.918586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0950470 0.5895476 0.4520546 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.2694660095 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999833 -0.017676 0.002654 0.003695 Ang= -2.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.100294984 A.U. after 13 cycles NFock= 13 Conv=0.92D-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 -0.001416593 -0.000830574 0.001370649 2 6 -0.001430557 0.006609974 0.002797504 3 6 -0.001205224 -0.002979993 0.000250629 4 6 -0.002735166 -0.001310766 0.003173675 5 6 0.002108416 -0.001199615 -0.003022524 6 6 -0.000364040 0.001368999 0.001162818 7 8 0.000194172 -0.003213450 -0.001754671 8 1 -0.001744985 -0.000036207 0.001560069 9 1 -0.001010489 0.000523419 -0.000471199 10 1 0.002094888 0.001086089 0.000174276 11 1 0.002956294 0.002630461 -0.001126212 12 1 0.000258578 0.000690574 0.000265211 13 1 0.000342247 0.000088839 0.000496229 14 1 0.002981163 0.006004667 -0.001367741 15 1 -0.000841522 0.000225418 -0.000651094 16 1 -0.000125598 0.001232428 0.000379251 17 1 -0.000271083 0.000234841 0.000855519 18 6 0.002586885 -0.011792428 -0.004702358 19 6 -0.003298944 0.000738437 -0.004662033 20 8 -0.001178396 -0.000136707 0.004036084 21 6 0.002938265 -0.004091747 -0.001840143 22 8 0.000015580 0.002377113 -0.000859231 23 6 0.000043738 0.007781745 0.001164504 24 1 -0.000783018 -0.002289814 -0.000139532 25 8 0.000302119 -0.003081540 0.001937891 26 1 -0.000416729 -0.000630162 0.000972429 ------------------------------------------------------------------- Cartesian Forces: Max 0.011792428 RMS 0.002624339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019463388 RMS 0.005102973 Search for a saddle point. Step number 56 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07062 -0.00419 0.00250 0.00443 0.01428 Eigenvalues --- 0.01444 0.01810 0.02143 0.02265 0.02320 Eigenvalues --- 0.02487 0.03263 0.03544 0.04228 0.04824 Eigenvalues --- 0.05470 0.05926 0.06245 0.06470 0.07008 Eigenvalues --- 0.07143 0.07321 0.07556 0.08916 0.09389 Eigenvalues --- 0.11809 0.12761 0.13605 0.14187 0.15197 Eigenvalues --- 0.15680 0.15864 0.16034 0.16058 0.16157 Eigenvalues --- 0.17023 0.18527 0.20494 0.21572 0.22483 Eigenvalues --- 0.24580 0.24936 0.25842 0.27389 0.28547 Eigenvalues --- 0.32167 0.32510 0.33419 0.33724 0.34062 Eigenvalues --- 0.34363 0.34437 0.34486 0.34927 0.34957 Eigenvalues --- 0.34989 0.35292 0.35528 0.35747 0.35920 Eigenvalues --- 0.40636 0.42443 0.44158 0.44757 0.46234 Eigenvalues --- 0.48259 0.50108 0.53564 0.54915 0.72389 Eigenvalues --- 1.03265 1.03475 Eigenvectors required to have negative eigenvalues: R13 D50 D48 D45 D9 1 -0.50508 -0.24347 0.23693 0.20926 0.20621 D44 D61 D58 D16 D49 1 0.20441 -0.19461 -0.19130 -0.18725 -0.15537 RFO step: Lambda0=9.739394777D-04 Lambda=-9.33825686D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13402945 RMS(Int)= 0.01332762 Iteration 2 RMS(Cart)= 0.01512568 RMS(Int)= 0.00075171 Iteration 3 RMS(Cart)= 0.00031361 RMS(Int)= 0.00070821 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00070821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86634 -0.00203 0.00000 -0.00520 -0.00520 2.86113 R2 2.06506 0.00103 0.00000 0.00303 0.00303 2.06809 R3 2.06926 0.00035 0.00000 -0.00146 -0.00146 2.06780 R4 2.07156 -0.00053 0.00000 0.00334 0.00334 2.07490 R5 2.64949 -0.00050 0.00000 0.00303 0.00303 2.65252 R6 2.05297 -0.00016 0.00000 -0.00125 -0.00125 2.05173 R7 2.64228 -0.00332 0.00000 -0.01369 -0.01369 2.62859 R8 2.05839 0.00002 0.00000 -0.00010 -0.00010 2.05829 R9 2.62878 -0.00839 0.00000 0.00098 0.00098 2.62976 R10 2.05968 0.00014 0.00000 -0.00105 -0.00105 2.05863 R11 2.85340 0.00062 0.00000 0.00682 0.00682 2.86022 R12 2.05239 -0.00102 0.00000 -0.00289 -0.00289 2.04950 R13 4.58020 0.00930 0.00000 -0.20246 -0.20246 4.37774 R14 2.67668 0.00198 0.00000 0.00574 0.00574 2.68241 R15 2.07913 -0.00023 0.00000 -0.00230 -0.00230 2.07683 R16 2.07458 0.00052 0.00000 0.00025 0.00025 2.07483 R17 1.84382 -0.00004 0.00000 -0.00311 -0.00311 1.84071 R18 2.82634 0.00122 0.00000 -0.01050 -0.01049 2.81584 R19 2.63906 0.00465 0.00000 0.02018 0.02069 2.65975 R20 2.04763 -0.00047 0.00000 -0.00201 -0.00201 2.04561 R21 2.62105 0.00139 0.00000 -0.00284 -0.00339 2.61766 R22 2.27475 -0.00078 0.00000 0.00192 0.00192 2.27667 R23 2.66386 -0.00419 0.00000 0.00678 0.00651 2.67037 R24 2.29052 -0.00172 0.00000 -0.00468 -0.00468 2.28584 R25 2.74405 0.00154 0.00000 0.00954 0.00984 2.75389 R26 2.04248 -0.00033 0.00000 -0.00011 -0.00011 2.04236 A1 1.94454 0.00053 0.00000 0.01048 0.01046 1.95500 A2 1.93117 -0.00067 0.00000 0.00237 0.00232 1.93348 A3 1.94104 -0.00088 0.00000 -0.01372 -0.01372 1.92732 A4 1.88844 -0.00015 0.00000 0.00489 0.00482 1.89326 A5 1.89415 0.00010 0.00000 0.00003 0.00006 1.89421 A6 1.86169 0.00111 0.00000 -0.00426 -0.00430 1.85739 A7 2.09271 0.00554 0.00000 0.01940 0.01919 2.11190 A8 2.03609 -0.00252 0.00000 -0.00236 -0.00258 2.03351 A9 2.04804 -0.00362 0.00000 -0.00154 -0.00176 2.04628 A10 2.17409 -0.00811 0.00000 -0.01643 -0.01663 2.15746 A11 2.03961 0.00694 0.00000 0.01489 0.01470 2.05431 A12 2.04429 0.00254 0.00000 0.00957 0.00936 2.05365 A13 2.19412 -0.01402 0.00000 -0.04660 -0.04678 2.14735 A14 2.03083 0.00986 0.00000 0.02440 0.02421 2.05504 A15 2.03985 0.00457 0.00000 0.01644 0.01628 2.05612 A16 2.11514 0.00531 0.00000 0.00255 0.00200 2.11715 A17 2.13206 -0.00486 0.00000 -0.04175 -0.04498 2.08709 A18 1.76560 0.00737 0.00000 0.03740 0.03841 1.80401 A19 2.00230 -0.00091 0.00000 0.01579 0.01566 2.01797 A20 1.85814 -0.01523 0.00000 -0.03124 -0.03164 1.82650 A21 1.31275 0.00761 0.00000 0.07314 0.07433 1.38707 A22 1.96126 0.00005 0.00000 -0.00248 -0.00256 1.95870 A23 1.91081 -0.00099 0.00000 0.00182 0.00176 1.91257 A24 1.91395 0.00019 0.00000 -0.00625 -0.00632 1.90762 A25 1.87623 0.00069 0.00000 0.02128 0.02127 1.89749 A26 1.92686 0.00016 0.00000 -0.01172 -0.01178 1.91509 A27 1.87222 -0.00012 0.00000 -0.00201 -0.00197 1.87025 A28 1.81637 0.00422 0.00000 0.01111 0.01111 1.82748 A29 1.84439 0.00024 0.00000 0.00442 0.00456 1.84895 A30 2.06853 0.00025 0.00000 0.01843 0.01770 2.08623 A31 2.18445 -0.00109 0.00000 0.00562 0.00494 2.18940 A32 1.88830 -0.00040 0.00000 -0.00096 -0.00166 1.88664 A33 2.26099 0.00369 0.00000 0.00444 0.00431 2.26530 A34 2.13370 -0.00328 0.00000 -0.00262 -0.00274 2.13097 A35 1.89732 0.00002 0.00000 -0.00153 -0.00237 1.89495 A36 2.11046 -0.00022 0.00000 0.00153 0.00150 2.11196 A37 1.87950 0.00297 0.00000 -0.00207 -0.00205 1.87745 A38 2.29314 -0.00277 0.00000 0.00067 0.00063 2.29378 A39 1.84203 0.01560 0.00000 0.06860 0.06824 1.91027 A40 1.57518 -0.00519 0.00000 0.00768 0.00806 1.58324 A41 1.54263 -0.00615 0.00000 0.01702 0.01619 1.55882 A42 1.90110 -0.00319 0.00000 -0.01182 -0.01290 1.88820 A43 2.22456 0.00315 0.00000 0.01980 0.01603 2.24059 A44 2.12341 -0.00117 0.00000 -0.03597 -0.03692 2.08649 D1 -2.67892 0.00090 0.00000 0.20027 0.20022 -2.47870 D2 -0.02879 -0.00148 0.00000 0.23291 0.23289 0.20410 D3 -0.57724 0.00062 0.00000 0.21505 0.21505 -0.36220 D4 2.07289 -0.00177 0.00000 0.24769 0.24772 2.32061 D5 1.48856 0.00102 0.00000 0.20251 0.20252 1.69108 D6 -2.14449 -0.00137 0.00000 0.23515 0.23519 -1.90930 D7 -3.04690 -0.00217 0.00000 0.04390 0.04389 -3.00301 D8 -0.15219 0.00493 0.00000 0.08427 0.08432 -0.06787 D9 0.58943 -0.00009 0.00000 0.01121 0.01115 0.60058 D10 -2.79905 0.00701 0.00000 0.05157 0.05158 -2.74747 D11 -0.08341 0.01242 0.00000 0.07626 0.07629 -0.00713 D12 2.84593 0.01557 0.00000 0.04625 0.04619 2.89212 D13 -2.97752 0.00475 0.00000 0.03512 0.03518 -2.94233 D14 -0.04818 0.00790 0.00000 0.00511 0.00508 -0.04309 D15 2.93543 0.00850 0.00000 0.03669 0.03592 2.97135 D16 -0.49665 0.00641 0.00000 -0.05945 -0.05771 -0.55437 D17 0.88989 0.01946 0.00000 0.04621 0.04536 0.93525 D18 0.00707 0.00477 0.00000 0.06603 0.06518 0.07225 D19 2.85817 0.00269 0.00000 -0.03011 -0.02845 2.82972 D20 -2.03847 0.01574 0.00000 0.07556 0.07462 -1.96385 D21 -2.82406 -0.00002 0.00000 -0.07896 -0.07955 -2.90361 D22 1.37563 -0.00025 0.00000 -0.10531 -0.10589 1.26974 D23 -0.67406 0.00036 0.00000 -0.10029 -0.10085 -0.77491 D24 0.58776 0.00264 0.00000 0.01940 0.02004 0.60780 D25 -1.49573 0.00241 0.00000 -0.00695 -0.00630 -1.50203 D26 2.73776 0.00302 0.00000 -0.00192 -0.00126 2.73650 D27 -0.82549 0.00068 0.00000 -0.05327 -0.05335 -0.87884 D28 -2.90899 0.00044 0.00000 -0.07962 -0.07969 -2.98868 D29 1.32451 0.00106 0.00000 -0.07460 -0.07465 1.24985 D30 -0.60768 0.00870 0.00000 0.00203 0.00095 -0.60673 D31 1.30776 0.00546 0.00000 -0.00084 -0.00165 1.30611 D32 -2.85191 0.00453 0.00000 -0.03727 -0.03876 -2.89068 D33 -2.83292 0.00599 0.00000 -0.00563 -0.00581 -2.83873 D34 -0.91748 0.00275 0.00000 -0.00850 -0.00841 -0.92590 D35 1.20603 0.00182 0.00000 -0.04493 -0.04553 1.16050 D36 1.49716 0.00281 0.00000 -0.04300 -0.04161 1.45556 D37 -2.87058 -0.00043 0.00000 -0.04588 -0.04421 -2.91479 D38 -0.74707 -0.00136 0.00000 -0.08231 -0.08132 -0.82839 D39 1.51274 0.00066 0.00000 0.17986 0.17986 1.69260 D40 -2.66688 -0.00007 0.00000 0.19473 0.19480 -2.47208 D41 -0.63000 0.00027 0.00000 0.19823 0.19817 -0.43184 D42 -0.10956 -0.00042 0.00000 -0.04260 -0.04252 -0.15208 D43 3.05317 -0.00108 0.00000 -0.08913 -0.08925 2.96392 D44 -2.66519 0.00080 0.00000 -0.08306 -0.08303 -2.74821 D45 0.49754 0.00014 0.00000 -0.12960 -0.12976 0.36778 D46 1.68828 -0.00179 0.00000 0.03266 0.03239 1.72067 D47 0.01716 -0.00088 0.00000 0.00234 0.00244 0.01960 D48 -2.84694 0.00429 0.00000 0.12039 0.12184 -2.72510 D49 -2.08976 -0.00249 0.00000 0.08219 0.08158 -2.00818 D50 2.52230 -0.00158 0.00000 0.05187 0.05164 2.57394 D51 -0.34180 0.00359 0.00000 0.16992 0.17103 -0.17077 D52 0.16078 0.00177 0.00000 0.06693 0.06666 0.22744 D53 -3.00009 0.00246 0.00000 0.10947 0.10915 -2.89094 D54 2.97998 -0.00424 0.00000 -0.05486 -0.05428 2.92570 D55 -0.14984 -0.00253 0.00000 -0.06523 -0.06496 -0.21481 D56 -1.78043 -0.01225 0.00000 -0.03685 -0.03664 -1.81707 D57 0.07910 0.00213 0.00000 0.03753 0.03713 0.11623 D58 2.96234 -0.00183 0.00000 -0.06211 -0.06031 2.90203 D59 1.37462 -0.01033 0.00000 -0.04871 -0.04886 1.32576 D60 -3.04903 0.00405 0.00000 0.02568 0.02491 -3.02412 D61 -0.16579 0.00008 0.00000 -0.07396 -0.07253 -0.23832 Item Value Threshold Converged? Maximum Force 0.019463 0.000450 NO RMS Force 0.005103 0.000300 NO Maximum Displacement 0.688977 0.001800 NO RMS Displacement 0.137030 0.001200 NO Predicted change in Energy=-6.866394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030609 0.023968 0.006085 2 6 0 0.065369 0.068925 1.519065 3 6 0 1.276529 -0.050991 2.218313 4 6 0 1.358091 -0.176975 3.601186 5 6 0 0.239691 -0.187970 4.429215 6 6 0 0.350843 -0.543259 5.896282 7 8 0 -0.915741 -0.797085 6.484700 8 1 0 -1.008782 -1.766448 6.462824 9 1 0 0.833191 0.281429 6.439478 10 1 0 0.994947 -1.425357 6.008225 11 1 0 -0.638496 0.384163 4.150467 12 1 0 2.308055 -0.499350 4.025914 13 1 0 2.178923 -0.241894 1.639005 14 1 0 -0.738112 0.612775 2.006353 15 1 0 -0.699879 0.725546 -0.408464 16 1 0 1.013921 0.259842 -0.412006 17 1 0 -0.220150 -0.986878 -0.341607 18 6 0 -0.933945 -1.865118 2.120779 19 6 0 0.046602 -2.945680 1.818695 20 8 0 0.580401 -3.389707 3.017318 21 6 0 -0.205306 -2.880830 4.075882 22 8 0 -0.080143 -3.301796 5.202951 23 6 0 -1.082942 -1.858662 3.520335 24 1 0 -1.917524 -1.497849 4.104590 25 8 0 0.360557 -3.428187 0.760360 26 1 0 -1.713679 -1.636910 1.405431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514047 0.000000 3 C 2.540057 1.403652 0.000000 4 C 3.837621 2.463092 1.390992 0.000000 5 C 4.433138 2.926663 2.445789 1.391608 0.000000 6 C 5.926104 4.429028 3.824484 2.533018 1.513562 7 O 6.598648 5.135181 4.854355 3.724178 2.435377 8 H 6.780516 5.381742 5.116767 4.039491 2.861091 9 H 6.488371 4.984493 4.257380 2.922594 2.147961 10 H 6.249493 4.821778 4.041237 2.735721 2.143550 11 H 4.213471 2.742093 2.754977 2.145447 1.084550 12 H 4.649693 3.411286 2.128965 1.089381 2.130198 13 H 2.711524 2.139651 1.089200 2.127941 3.398353 14 H 2.222318 1.085727 2.131735 2.749775 2.732683 15 H 1.094384 2.175345 3.377745 4.596420 5.012030 16 H 1.094231 2.159916 2.661609 4.051539 4.923148 17 H 1.097988 2.158319 3.109522 4.323471 4.859058 18 C 2.995152 2.258586 2.861253 3.208560 3.085307 19 C 3.479169 3.029517 3.170433 3.544433 3.802244 20 O 4.585081 3.804229 3.502860 3.356688 3.515772 21 C 5.005672 3.913008 3.695185 3.159174 2.752156 22 O 6.170930 4.995393 4.616964 3.794559 3.224418 23 C 4.139353 3.006541 3.245002 2.965341 2.316599 24 H 4.786323 3.615464 3.981635 3.567601 2.544551 25 O 3.548967 3.590621 3.790790 4.431224 4.896336 26 H 2.785538 2.467346 3.480986 4.048274 3.880509 6 7 8 9 10 6 C 0.000000 7 O 1.419471 0.000000 8 H 1.914613 0.974063 0.000000 9 H 1.099013 2.055238 2.754489 0.000000 10 H 1.097952 2.066999 2.082771 1.767841 0.000000 11 H 2.210605 2.630752 3.179502 2.723231 3.064924 12 H 2.707561 4.065359 4.306446 2.934303 2.551724 13 H 4.642963 5.776326 5.979544 5.012923 4.678938 14 H 4.201641 4.698388 5.059061 4.715017 4.813778 15 H 6.516418 7.062628 7.315740 7.031490 6.976583 16 H 6.393680 7.239147 7.447178 6.853901 6.637742 17 H 6.279657 6.864280 6.894197 6.978627 6.479898 18 C 4.201478 4.492753 4.343810 5.136301 4.361908 19 C 4.742458 5.226296 4.906359 5.690746 4.556633 20 O 4.055046 4.580706 4.126983 5.025169 3.602228 21 C 3.014531 3.263298 2.754072 4.082272 2.700548 22 O 2.876801 2.935077 2.192474 3.899061 2.307663 23 C 3.071017 3.153151 2.944867 4.095479 3.270316 24 H 3.044157 2.675736 2.541500 4.022930 3.480168 25 O 5.890722 6.428040 6.095454 6.799780 5.652775 26 H 5.062220 5.209701 5.107923 5.958876 5.344822 11 12 13 14 15 11 H 0.000000 12 H 3.078680 0.000000 13 H 3.825864 2.404223 0.000000 14 H 2.158567 3.820286 3.061780 0.000000 15 H 4.572107 5.496521 3.662728 2.417751 0.000000 16 H 4.854080 4.684686 2.411558 3.007099 1.775952 17 H 4.715241 5.069984 3.198965 2.887921 1.779608 18 C 3.044041 4.000678 3.543572 2.488252 3.628140 19 C 4.122423 3.996313 3.448121 3.648780 4.358368 20 O 4.124540 3.515141 3.789953 4.333635 5.505489 21 C 3.294450 3.462792 4.311253 4.095377 5.775804 22 O 3.873729 3.865567 5.212301 5.096570 6.934806 23 C 2.371679 3.688116 4.097939 2.918742 4.718086 24 H 2.275959 4.342661 4.943420 3.201304 5.176273 25 O 5.198552 4.799445 3.772391 4.369090 4.443442 26 H 3.574350 4.933084 4.141615 2.524663 3.146300 16 17 18 19 20 16 H 0.000000 17 H 1.755619 0.000000 18 C 3.837269 2.710010 0.000000 19 C 4.023320 2.928304 1.490081 0.000000 20 O 5.026670 4.206762 2.328390 1.385207 0.000000 21 C 5.611727 4.806400 2.320563 2.272126 1.413099 22 O 6.738693 6.010039 3.506109 3.405300 2.284959 23 C 4.934390 4.052038 1.407480 2.313667 2.315996 24 H 5.664140 4.786527 2.244509 3.343549 3.316763 25 O 3.924651 2.740719 2.443289 1.204763 2.267966 26 H 3.786892 2.388580 1.082491 2.232096 3.306551 21 22 23 24 25 21 C 0.000000 22 O 1.209612 0.000000 23 C 1.457294 2.432989 0.000000 24 H 2.201170 2.799390 1.080771 0.000000 25 O 3.407710 4.466185 3.487773 4.483272 0.000000 26 H 3.309658 4.456617 2.218067 2.710415 2.815536 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.215044 -1.423621 -0.476209 2 6 0 -1.710462 -1.510183 -0.331031 3 6 0 -1.108114 -1.561763 0.935758 4 6 0 0.265597 -1.481492 1.139068 5 6 0 1.180073 -1.349759 0.098418 6 6 0 2.638747 -1.047929 0.366822 7 8 0 3.329789 -0.650702 -0.807729 8 1 0 3.329757 0.322887 -0.777341 9 1 0 3.129551 -1.940219 0.780054 10 1 0 2.712139 -0.257398 1.125223 11 1 0 0.963644 -1.799171 -0.864617 12 1 0 0.618112 -1.292458 2.152355 13 1 0 -1.754503 -1.472148 1.807829 14 1 0 -1.168894 -1.960021 -1.157562 15 1 0 -3.580501 -2.016699 -1.320233 16 1 0 -3.713511 -1.771463 0.433669 17 1 0 -3.526658 -0.380861 -0.621561 18 6 0 -1.002532 0.519134 -1.025233 19 6 0 -1.365639 1.474224 0.059339 20 8 0 -0.206848 1.817287 0.736324 21 6 0 0.903226 1.385692 -0.024144 22 8 0 2.022875 1.759327 0.240325 23 6 0 0.404193 0.496803 -1.065560 24 1 0 1.047597 0.230000 -1.891946 25 8 0 -2.438334 1.939306 0.349992 26 1 0 -1.656864 0.409180 -1.880538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0303563 0.6018499 0.4487866 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.6900702567 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.09D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999794 0.019464 -0.001398 0.005498 Ang= 2.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.098744894 A.U. after 13 cycles NFock= 13 Conv=0.92D-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 0.001061910 -0.001508722 0.001342606 2 6 0.010339194 -0.002545949 -0.003101423 3 6 -0.004952726 0.000905122 -0.010284135 4 6 -0.003832447 -0.003779142 0.007743058 5 6 0.003938364 0.001445483 0.003724879 6 6 0.000251527 -0.000137411 -0.000988614 7 8 0.000675551 -0.001024454 0.000476968 8 1 -0.000838252 0.000813851 -0.000740051 9 1 -0.002028000 0.001701769 0.000348918 10 1 0.002281079 0.003133257 0.000228858 11 1 -0.000243105 0.000898971 0.001083322 12 1 0.000508689 0.000616214 -0.000264765 13 1 -0.000353274 -0.000917067 -0.000400231 14 1 -0.003363355 -0.004640302 0.001283538 15 1 -0.000310890 -0.000292356 0.000120827 16 1 0.000477862 0.000797044 -0.000694512 17 1 0.000033997 0.002002617 -0.001701400 18 6 -0.003981541 0.001499196 0.014725075 19 6 -0.002073463 0.005834189 -0.007470940 20 8 -0.002133970 -0.002077134 0.008734180 21 6 0.004872362 -0.005330772 -0.006665562 22 8 -0.000561384 -0.000755776 -0.000640379 23 6 -0.000237411 -0.000510747 -0.007483209 24 1 -0.000852277 0.000663956 -0.001689034 25 8 0.000867529 0.002800345 0.001657142 26 1 0.000454030 0.000407819 0.000654883 ------------------------------------------------------------------- Cartesian Forces: Max 0.014725075 RMS 0.003648039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019162772 RMS 0.004444156 Search for a saddle point. Step number 57 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07036 -0.00658 0.00297 0.00718 0.01432 Eigenvalues --- 0.01445 0.01822 0.02148 0.02265 0.02324 Eigenvalues --- 0.02490 0.03285 0.03574 0.04245 0.04828 Eigenvalues --- 0.05463 0.05933 0.06249 0.06522 0.07017 Eigenvalues --- 0.07169 0.07326 0.07619 0.08993 0.09483 Eigenvalues --- 0.11827 0.12763 0.13718 0.14195 0.15231 Eigenvalues --- 0.15695 0.15873 0.16035 0.16059 0.16194 Eigenvalues --- 0.17137 0.18622 0.20549 0.21576 0.22483 Eigenvalues --- 0.24576 0.24952 0.25873 0.27408 0.28581 Eigenvalues --- 0.32174 0.32511 0.33421 0.33747 0.34128 Eigenvalues --- 0.34363 0.34437 0.34489 0.34927 0.34957 Eigenvalues --- 0.34989 0.35294 0.35542 0.35766 0.35945 Eigenvalues --- 0.40650 0.42708 0.44218 0.44776 0.46292 Eigenvalues --- 0.48327 0.50610 0.53706 0.56276 0.73423 Eigenvalues --- 1.03265 1.03485 Eigenvectors required to have negative eigenvalues: R13 D50 D48 D45 D44 1 0.50028 0.24610 -0.23586 -0.21510 -0.20975 D9 D61 D58 D16 D19 1 -0.20400 0.19275 0.18911 0.18607 0.15561 RFO step: Lambda0=4.505357068D-05 Lambda=-9.99228153D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12929892 RMS(Int)= 0.01295747 Iteration 2 RMS(Cart)= 0.01461526 RMS(Int)= 0.00041098 Iteration 3 RMS(Cart)= 0.00026788 RMS(Int)= 0.00033767 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00033767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86113 0.00087 0.00000 -0.00105 -0.00105 2.86009 R2 2.06809 -0.00003 0.00000 -0.00053 -0.00053 2.06755 R3 2.06780 0.00087 0.00000 0.00198 0.00198 2.06978 R4 2.07490 -0.00131 0.00000 -0.00375 -0.00375 2.07115 R5 2.65252 -0.00627 0.00000 -0.01878 -0.01878 2.63374 R6 2.05173 0.00074 0.00000 0.00046 0.00046 2.05218 R7 2.62859 0.01262 0.00000 0.02409 0.02409 2.65269 R8 2.05829 0.00008 0.00000 0.00055 0.00055 2.05884 R9 2.62976 0.00316 0.00000 -0.00367 -0.00367 2.62608 R10 2.05863 0.00016 0.00000 0.00089 0.00089 2.05952 R11 2.86022 -0.00168 0.00000 -0.00825 -0.00825 2.85197 R12 2.04950 0.00039 0.00000 0.00133 0.00133 2.05083 R13 4.37774 -0.00046 0.00000 -0.05337 -0.05337 4.32436 R14 2.68241 0.00008 0.00000 0.00163 0.00163 2.68404 R15 2.07683 0.00056 0.00000 0.00137 0.00137 2.07820 R16 2.07483 -0.00116 0.00000 -0.00433 -0.00433 2.07050 R17 1.84071 -0.00071 0.00000 -0.00149 -0.00149 1.83922 R18 2.81584 -0.00427 0.00000 -0.01846 -0.01843 2.79742 R19 2.65975 -0.01439 0.00000 -0.03579 -0.03550 2.62425 R20 2.04561 -0.00067 0.00000 -0.00295 -0.00295 2.04267 R21 2.61766 0.00469 0.00000 0.02107 0.02083 2.63849 R22 2.27667 -0.00235 0.00000 -0.00203 -0.00203 2.27465 R23 2.67037 -0.00478 0.00000 -0.01926 -0.01949 2.65088 R24 2.28584 -0.00039 0.00000 -0.00188 -0.00188 2.28396 R25 2.75389 0.00354 0.00000 0.01904 0.01918 2.77307 R26 2.04236 -0.00003 0.00000 -0.00023 -0.00023 2.04213 A1 1.95500 -0.00110 0.00000 -0.01271 -0.01268 1.94231 A2 1.93348 0.00018 0.00000 0.00073 0.00065 1.93413 A3 1.92732 0.00342 0.00000 0.02518 0.02516 1.95249 A4 1.89326 -0.00026 0.00000 -0.00057 -0.00061 1.89265 A5 1.89421 -0.00141 0.00000 -0.01027 -0.01019 1.88401 A6 1.85739 -0.00090 0.00000 -0.00243 -0.00254 1.85485 A7 2.11190 -0.00264 0.00000 0.00606 0.00572 2.11762 A8 2.03351 -0.00012 0.00000 0.00323 0.00286 2.03637 A9 2.04628 0.00291 0.00000 0.00990 0.00956 2.05584 A10 2.15746 0.01249 0.00000 0.01783 0.01776 2.17523 A11 2.05431 -0.00792 0.00000 -0.01126 -0.01134 2.04297 A12 2.05365 -0.00476 0.00000 -0.00292 -0.00298 2.05067 A13 2.14735 0.01916 0.00000 0.02598 0.02587 2.17322 A14 2.05504 -0.01152 0.00000 -0.01576 -0.01589 2.03915 A15 2.05612 -0.00719 0.00000 -0.00472 -0.00482 2.05130 A16 2.11715 -0.00504 0.00000 -0.00666 -0.00714 2.11001 A17 2.08709 0.00474 0.00000 -0.00385 -0.00421 2.08288 A18 1.80401 -0.00307 0.00000 -0.00463 -0.00465 1.79935 A19 2.01797 -0.00020 0.00000 -0.00982 -0.01074 2.00723 A20 1.82650 0.01105 0.00000 0.03725 0.03745 1.86394 A21 1.38707 -0.00581 0.00000 0.02215 0.02232 1.40940 A22 1.95870 -0.00068 0.00000 -0.01852 -0.01855 1.94015 A23 1.91257 -0.00022 0.00000 0.00245 0.00236 1.91494 A24 1.90762 0.00008 0.00000 0.00136 0.00141 1.90904 A25 1.89749 -0.00031 0.00000 -0.00511 -0.00519 1.89230 A26 1.91509 0.00139 0.00000 0.01849 0.01852 1.93361 A27 1.87025 -0.00024 0.00000 0.00224 0.00223 1.87248 A28 1.82748 0.00091 0.00000 0.01577 0.01577 1.84325 A29 1.84895 0.00384 0.00000 0.02001 0.02000 1.86894 A30 2.08623 -0.00186 0.00000 0.00549 0.00444 2.09067 A31 2.18940 -0.00091 0.00000 0.01064 0.00960 2.19899 A32 1.88664 -0.00159 0.00000 -0.00727 -0.00721 1.87943 A33 2.26530 0.00032 0.00000 0.00942 0.00939 2.27469 A34 2.13097 0.00125 0.00000 -0.00215 -0.00218 2.12879 A35 1.89495 -0.00166 0.00000 -0.00492 -0.00524 1.88971 A36 2.11196 -0.00001 0.00000 0.00396 0.00382 2.11577 A37 1.87745 -0.00061 0.00000 0.00232 0.00259 1.88004 A38 2.29378 0.00062 0.00000 -0.00627 -0.00641 2.28737 A39 1.91027 -0.00999 0.00000 -0.00585 -0.00624 1.90403 A40 1.58324 0.00719 0.00000 0.08910 0.08896 1.67220 A41 1.55882 0.00359 0.00000 0.00742 0.00726 1.56608 A42 1.88820 0.00062 0.00000 -0.00890 -0.00952 1.87868 A43 2.24059 -0.00279 0.00000 -0.02775 -0.02829 2.21230 A44 2.08649 0.00234 0.00000 0.00590 0.00341 2.08990 D1 -2.47870 -0.00053 0.00000 0.22591 0.22587 -2.25283 D2 0.20410 0.00062 0.00000 0.27366 0.27361 0.47771 D3 -0.36220 -0.00149 0.00000 0.21692 0.21690 -0.14530 D4 2.32061 -0.00034 0.00000 0.26468 0.26464 2.58524 D5 1.69108 -0.00036 0.00000 0.23007 0.23015 1.92123 D6 -1.90930 0.00078 0.00000 0.27782 0.27789 -1.63141 D7 -3.00301 -0.00335 0.00000 -0.02428 -0.02419 -3.02719 D8 -0.06787 -0.00515 0.00000 -0.00387 -0.00382 -0.07170 D9 0.60058 -0.00373 0.00000 -0.07069 -0.07074 0.52985 D10 -2.74747 -0.00552 0.00000 -0.05028 -0.05037 -2.79784 D11 -0.00713 -0.00762 0.00000 -0.00284 -0.00276 -0.00989 D12 2.89212 -0.00666 0.00000 0.02275 0.02273 2.91484 D13 -2.94233 -0.00548 0.00000 -0.02233 -0.02230 -2.96464 D14 -0.04309 -0.00452 0.00000 0.00326 0.00319 -0.03991 D15 2.97135 -0.00084 0.00000 0.04788 0.04793 3.01928 D16 -0.55437 -0.00235 0.00000 -0.01566 -0.01568 -0.57004 D17 0.93525 -0.00990 0.00000 0.00687 0.00695 0.94221 D18 0.07225 -0.00125 0.00000 0.02371 0.02368 0.09593 D19 2.82972 -0.00275 0.00000 -0.03983 -0.03993 2.78979 D20 -1.96385 -0.01030 0.00000 -0.01730 -0.01730 -1.98115 D21 -2.90361 -0.00027 0.00000 0.09830 0.09840 -2.80521 D22 1.26974 0.00072 0.00000 0.11527 0.11535 1.38509 D23 -0.77491 0.00110 0.00000 0.11037 0.11046 -0.66445 D24 0.60780 0.00009 0.00000 0.15826 0.15809 0.76589 D25 -1.50203 0.00108 0.00000 0.17523 0.17504 -1.32700 D26 2.73650 0.00146 0.00000 0.17033 0.17015 2.90665 D27 -0.87884 0.00163 0.00000 0.11828 0.11839 -0.76045 D28 -2.98868 0.00262 0.00000 0.13525 0.13534 -2.85334 D29 1.24985 0.00300 0.00000 0.13035 0.13045 1.38031 D30 -0.60673 -0.00738 0.00000 -0.11077 -0.11099 -0.71772 D31 1.30611 -0.00537 0.00000 -0.08731 -0.08737 1.21874 D32 -2.89068 -0.00305 0.00000 -0.08196 -0.08147 -2.97214 D33 -2.83873 -0.00557 0.00000 -0.11952 -0.11964 -2.95838 D34 -0.92590 -0.00356 0.00000 -0.09606 -0.09603 -1.02192 D35 1.16050 -0.00124 0.00000 -0.09070 -0.09012 1.07038 D36 1.45556 -0.00322 0.00000 -0.11059 -0.11111 1.34444 D37 -2.91479 -0.00121 0.00000 -0.08714 -0.08750 -3.00229 D38 -0.82839 0.00111 0.00000 -0.08178 -0.08160 -0.90999 D39 1.69260 -0.00012 0.00000 -0.00065 -0.00074 1.69186 D40 -2.47208 -0.00106 0.00000 -0.01302 -0.01297 -2.48505 D41 -0.43184 -0.00074 0.00000 -0.00287 -0.00282 -0.43466 D42 -0.15208 0.00276 0.00000 0.02805 0.02809 -0.12398 D43 2.96392 0.00188 0.00000 0.02798 0.02819 2.99210 D44 -2.74821 0.00122 0.00000 -0.03134 -0.03156 -2.77978 D45 0.36778 0.00034 0.00000 -0.03141 -0.03147 0.33630 D46 1.72067 0.00302 0.00000 0.06311 0.06267 1.78334 D47 0.01960 -0.00155 0.00000 -0.03143 -0.03142 -0.01182 D48 -2.72510 -0.00274 0.00000 0.05199 0.05111 -2.67399 D49 -2.00818 0.00443 0.00000 0.12528 0.12536 -1.88282 D50 2.57394 -0.00014 0.00000 0.03074 0.03127 2.60520 D51 -0.17077 -0.00133 0.00000 0.11415 0.11380 -0.05697 D52 0.22744 -0.00293 0.00000 -0.01295 -0.01264 0.21479 D53 -2.89094 -0.00212 0.00000 -0.01310 -0.01294 -2.90388 D54 2.92570 0.00318 0.00000 -0.00407 -0.00430 2.92140 D55 -0.21481 0.00191 0.00000 -0.00758 -0.00762 -0.22243 D56 -1.81707 0.00836 0.00000 0.00270 0.00244 -1.81464 D57 0.11623 0.00040 0.00000 0.02698 0.02689 0.14312 D58 2.90203 0.00014 0.00000 -0.05639 -0.05698 2.84505 D59 1.32576 0.00691 0.00000 -0.00132 -0.00134 1.32442 D60 -3.02412 -0.00105 0.00000 0.02296 0.02312 -3.00101 D61 -0.23832 -0.00131 0.00000 -0.06041 -0.06075 -0.29908 Item Value Threshold Converged? Maximum Force 0.019163 0.000450 NO RMS Force 0.004444 0.000300 NO Maximum Displacement 0.484119 0.001800 NO RMS Displacement 0.134322 0.001200 NO Predicted change in Energy=-8.505555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122581 -0.029569 -0.033052 2 6 0 0.093574 0.012661 1.479574 3 6 0 1.265754 -0.066302 2.229376 4 6 0 1.312389 -0.165778 3.628813 5 6 0 0.194737 -0.187485 4.454372 6 6 0 0.329168 -0.453866 5.933778 7 8 0 -0.909268 -0.863716 6.495600 8 1 0 -0.876031 -1.836072 6.521647 9 1 0 0.657734 0.461459 6.447242 10 1 0 1.101046 -1.214013 6.097658 11 1 0 -0.689127 0.373191 4.167657 12 1 0 2.270693 -0.437546 4.071051 13 1 0 2.193895 -0.228607 1.682384 14 1 0 -0.769505 0.486619 1.937601 15 1 0 -0.443695 0.801229 -0.464525 16 1 0 1.151705 0.022831 -0.404255 17 1 0 -0.297609 -0.963487 -0.423520 18 6 0 -1.014170 -1.830430 2.199760 19 6 0 -0.060928 -2.868323 1.746454 20 8 0 0.552717 -3.404755 2.880094 21 6 0 -0.155928 -2.971340 4.010481 22 8 0 0.029369 -3.470426 5.095535 23 6 0 -1.057992 -1.894431 3.586287 24 1 0 -1.883115 -1.604952 4.221245 25 8 0 0.189008 -3.265799 0.638115 26 1 0 -1.823972 -1.525391 1.552004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513493 0.000000 3 C 2.535109 1.393716 0.000000 4 C 3.852720 2.477211 1.403742 0.000000 5 C 4.490782 2.983239 2.472321 1.389664 0.000000 6 C 5.985463 4.484762 3.840572 2.522416 1.509196 7 O 6.662118 5.189822 4.854612 3.693420 2.417174 8 H 6.872027 5.457147 5.113014 3.993439 2.852720 9 H 6.520867 5.019703 4.294020 2.960666 2.146398 10 H 6.320277 4.883281 4.038313 2.690476 2.139052 11 H 4.297329 2.822834 2.787767 2.141706 1.085255 12 H 4.650215 3.414424 2.130608 1.089853 2.125808 13 H 2.696790 2.123838 1.089490 2.137659 3.417930 14 H 2.223902 1.085969 2.129116 2.760453 2.778186 15 H 1.094103 2.165645 3.306347 4.557888 5.057737 16 H 1.095278 2.160684 2.637606 4.040672 4.956438 17 H 1.096006 2.174317 3.207320 4.432813 4.963709 18 C 3.085572 2.267763 2.882894 3.197833 3.040395 19 C 3.355420 2.897441 3.137613 3.568336 3.819041 20 O 4.479210 3.721694 3.475215 3.410082 3.599629 21 C 5.008169 3.920716 3.692257 3.189484 2.840749 22 O 6.176616 5.021075 4.618611 3.836419 3.349050 23 C 4.239231 3.066161 3.253161 2.934068 2.288355 24 H 4.960211 3.747097 4.031174 3.554356 2.526070 25 O 3.305763 3.386069 3.732061 4.451561 4.903047 26 H 2.922149 2.459234 3.483415 3.999805 3.780069 6 7 8 9 10 6 C 0.000000 7 O 1.420333 0.000000 8 H 1.925769 0.973272 0.000000 9 H 1.099737 2.052784 2.763443 0.000000 10 H 1.095662 2.079045 2.115552 1.768033 0.000000 11 H 2.200030 2.645321 3.233736 2.649214 3.073897 12 H 2.690639 4.021469 4.226484 3.009340 2.465382 13 H 4.647828 5.761948 5.952047 5.053697 4.654030 14 H 4.249827 4.755870 5.140012 4.730170 4.867976 15 H 6.565887 7.171621 7.479898 7.007219 7.036311 16 H 6.408937 7.255452 7.452205 6.883271 6.618702 17 H 6.408416 6.946820 7.023626 7.081703 6.674186 18 C 4.200283 4.404519 4.324098 5.107751 4.477468 19 C 4.849274 5.224224 4.953019 5.805284 4.797905 20 O 4.252377 4.654693 4.214617 5.261481 3.930997 21 C 3.205006 3.344461 2.848392 4.287652 3.004078 22 O 3.145181 3.104216 2.350459 4.204958 2.691494 23 C 3.083854 3.090081 2.941574 4.083993 3.381035 24 H 3.025222 2.582732 2.521802 3.959929 3.546686 25 O 5.997554 6.425445 6.147713 6.917956 5.903240 26 H 4.998412 5.070862 5.068774 5.836934 5.414393 11 12 13 14 15 11 H 0.000000 12 H 3.070368 0.000000 13 H 3.853642 2.399018 0.000000 14 H 2.234385 3.827335 3.059154 0.000000 15 H 4.658386 5.428989 3.553401 2.444451 0.000000 16 H 4.941032 4.635995 2.345941 3.064382 1.776186 17 H 4.797801 5.203264 3.344020 2.810762 1.771227 18 C 2.972241 4.028919 3.622872 2.344633 3.788071 19 C 4.094419 4.092540 3.472238 3.434276 4.301227 20 O 4.180056 3.629622 3.770397 4.216558 5.465310 21 C 3.390412 3.508885 4.297010 4.078087 5.860100 22 O 4.018779 3.907872 5.181136 5.125324 7.027452 23 C 2.369844 3.665741 4.120023 2.910462 4.904388 24 H 2.311175 4.317351 4.996214 3.290871 5.460593 25 O 5.145001 4.910956 3.786108 4.085101 4.261085 26 H 3.425511 4.929025 4.223968 2.304077 3.374124 16 17 18 19 20 16 H 0.000000 17 H 1.753198 0.000000 18 C 3.860891 2.854233 0.000000 19 C 3.801947 2.897103 1.480330 0.000000 20 O 4.784776 4.194843 2.323035 1.396230 0.000000 21 C 5.492255 4.869488 2.305856 2.268360 1.402783 22 O 6.611366 6.070553 3.487703 3.403971 2.277363 23 C 4.948037 4.186094 1.388695 2.308156 2.318226 24 H 5.766720 4.949661 2.211856 3.322809 3.312288 25 O 3.581677 2.581571 2.438577 1.203691 2.275535 26 H 3.883116 2.558948 1.080932 2.224769 3.308244 21 22 23 24 25 21 C 0.000000 22 O 1.208620 0.000000 23 C 1.467445 2.438020 0.000000 24 H 2.212378 2.811044 1.080647 0.000000 25 O 3.402725 4.464968 3.482438 4.459924 0.000000 26 H 3.304127 4.446869 2.204818 2.671081 2.813592 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.228431 -1.412056 -0.382702 2 6 0 -1.717878 -1.475377 -0.312817 3 6 0 -1.052956 -1.589138 0.906766 4 6 0 0.340212 -1.522032 1.065103 5 6 0 1.243379 -1.344214 0.024029 6 6 0 2.711124 -1.126956 0.300069 7 8 0 3.362300 -0.542630 -0.818805 8 1 0 3.392103 0.412669 -0.635029 9 1 0 3.194052 -2.090398 0.519116 10 1 0 2.824462 -0.496446 1.188937 11 1 0 1.016763 -1.758417 -0.953140 12 1 0 0.714814 -1.407346 2.082109 13 1 0 -1.663604 -1.560998 1.808601 14 1 0 -1.202586 -1.819873 -1.204515 15 1 0 -3.623768 -2.139153 -1.098313 16 1 0 -3.672296 -1.614507 0.597926 17 1 0 -3.582035 -0.418374 -0.680677 18 6 0 -0.908926 0.502517 -1.071948 19 6 0 -1.422340 1.390416 -0.004512 20 8 0 -0.331880 1.807334 0.761344 21 6 0 0.843315 1.467766 0.074749 22 8 0 1.915575 1.913988 0.409273 23 6 0 0.477581 0.548597 -1.009115 24 1 0 1.167824 0.377556 -1.822815 25 8 0 -2.543109 1.764099 0.225940 26 1 0 -1.499305 0.335827 -1.961938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0380840 0.5946158 0.4432924 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 930.2783492246 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.009693 0.003102 -0.012803 Ang= -1.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.102740954 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 0.000607435 -0.000893282 0.002711743 2 6 0.004039835 0.003614133 -0.000278835 3 6 -0.001575456 0.000479435 -0.001538246 4 6 -0.001504147 -0.002769408 -0.000180273 5 6 0.005718557 0.005893328 -0.002295747 6 6 -0.002459693 -0.002535953 -0.002251107 7 8 0.000996627 -0.002130256 0.004739264 8 1 -0.001391606 0.000426324 -0.001817686 9 1 -0.002169114 0.000569533 -0.000023664 10 1 0.001947718 0.000360794 0.000852276 11 1 -0.000806578 0.000144666 0.000102689 12 1 0.000095194 -0.000418297 -0.000323853 13 1 -0.000010694 -0.001188187 0.000843381 14 1 -0.000078319 0.000251597 -0.000412443 15 1 -0.000626377 0.000953760 -0.000188146 16 1 -0.000205589 0.000273798 0.000381768 17 1 -0.000738252 -0.000227401 0.000542733 18 6 -0.001892165 -0.004933992 -0.002535788 19 6 -0.001895403 0.001304856 -0.004371025 20 8 -0.002168480 -0.001446523 0.004372268 21 6 0.006768734 -0.001966180 -0.002042373 22 8 -0.000738780 0.003110167 0.000480523 23 6 -0.003552437 -0.001027775 0.001372611 24 1 0.000633455 0.001508035 0.000399165 25 8 0.001326661 0.000808489 0.001475483 26 1 -0.000321127 -0.000161662 -0.000014718 ------------------------------------------------------------------- Cartesian Forces: Max 0.006768734 RMS 0.002161079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008687353 RMS 0.002172234 Search for a saddle point. Step number 58 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06995 0.00038 0.00207 0.00675 0.01429 Eigenvalues --- 0.01473 0.01822 0.02148 0.02269 0.02319 Eigenvalues --- 0.02491 0.03286 0.03579 0.04254 0.04833 Eigenvalues --- 0.05467 0.05935 0.06300 0.06533 0.07020 Eigenvalues --- 0.07169 0.07326 0.07656 0.09105 0.09498 Eigenvalues --- 0.11858 0.12763 0.13836 0.14193 0.15253 Eigenvalues --- 0.15703 0.15872 0.16035 0.16058 0.16204 Eigenvalues --- 0.17245 0.18675 0.20572 0.21586 0.22498 Eigenvalues --- 0.24577 0.24954 0.25968 0.27416 0.28583 Eigenvalues --- 0.32185 0.32518 0.33423 0.33758 0.34209 Eigenvalues --- 0.34363 0.34440 0.34495 0.34927 0.34957 Eigenvalues --- 0.34991 0.35297 0.35551 0.35778 0.35976 Eigenvalues --- 0.40671 0.42707 0.44272 0.44873 0.46291 Eigenvalues --- 0.48466 0.50634 0.53725 0.56878 0.73504 Eigenvalues --- 1.03268 1.03486 Eigenvectors required to have negative eigenvalues: R13 D50 D48 D45 D44 1 0.48769 0.25218 -0.22622 -0.22156 -0.21556 D9 D61 D16 D58 D49 1 -0.21227 0.18447 0.18351 0.18154 0.17174 RFO step: Lambda0=9.299196104D-04 Lambda=-4.26670177D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08053272 RMS(Int)= 0.00360538 Iteration 2 RMS(Cart)= 0.00469180 RMS(Int)= 0.00016230 Iteration 3 RMS(Cart)= 0.00001793 RMS(Int)= 0.00016203 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86009 -0.00347 0.00000 -0.01089 -0.01089 2.84920 R2 2.06755 0.00112 0.00000 0.00393 0.00393 2.07148 R3 2.06978 -0.00031 0.00000 -0.00244 -0.00244 2.06734 R4 2.07115 0.00028 0.00000 0.00243 0.00243 2.07358 R5 2.63374 -0.00379 0.00000 0.00270 0.00270 2.63644 R6 2.05218 -0.00000 0.00000 0.00119 0.00119 2.05338 R7 2.65269 -0.00187 0.00000 -0.01188 -0.01188 2.64081 R8 2.05884 -0.00026 0.00000 -0.00110 -0.00110 2.05774 R9 2.62608 -0.00092 0.00000 0.00578 0.00578 2.63187 R10 2.05952 0.00006 0.00000 -0.00036 -0.00036 2.05916 R11 2.85197 0.00178 0.00000 0.01625 0.01625 2.86822 R12 2.05083 0.00071 0.00000 0.00345 0.00345 2.05428 R13 4.32436 0.00343 0.00000 -0.09962 -0.09962 4.22474 R14 2.68404 0.00200 0.00000 -0.00145 -0.00145 2.68259 R15 2.07820 -0.00019 0.00000 -0.00263 -0.00263 2.07558 R16 2.07050 0.00125 0.00000 0.00699 0.00699 2.07750 R17 1.83922 -0.00052 0.00000 0.00111 0.00111 1.84033 R18 2.79742 0.00004 0.00000 -0.00178 -0.00161 2.79581 R19 2.62425 0.00244 0.00000 0.02155 0.02159 2.64584 R20 2.04267 0.00020 0.00000 0.00334 0.00334 2.04600 R21 2.63849 0.00342 0.00000 0.01780 0.01788 2.65637 R22 2.27465 -0.00135 0.00000 -0.00366 -0.00366 2.27099 R23 2.65088 -0.00311 0.00000 -0.02013 -0.02026 2.63061 R24 2.28396 -0.00097 0.00000 0.00183 0.00183 2.28579 R25 2.77307 0.00076 0.00000 0.01007 0.00992 2.78299 R26 2.04213 0.00015 0.00000 0.00057 0.00057 2.04270 A1 1.94231 -0.00028 0.00000 -0.00381 -0.00384 1.93848 A2 1.93413 -0.00010 0.00000 0.00262 0.00263 1.93676 A3 1.95249 -0.00087 0.00000 -0.00974 -0.00976 1.94273 A4 1.89265 0.00020 0.00000 0.00165 0.00165 1.89431 A5 1.88401 0.00033 0.00000 0.00096 0.00092 1.88493 A6 1.85485 0.00080 0.00000 0.00912 0.00913 1.86398 A7 2.11762 0.00198 0.00000 0.00952 0.00942 2.12704 A8 2.03637 -0.00121 0.00000 -0.01375 -0.01385 2.02252 A9 2.05584 -0.00064 0.00000 -0.00609 -0.00622 2.04962 A10 2.17523 -0.00179 0.00000 -0.02193 -0.02204 2.15319 A11 2.04297 0.00217 0.00000 0.01569 0.01557 2.05854 A12 2.05067 -0.00016 0.00000 0.00200 0.00190 2.05257 A13 2.17322 0.00070 0.00000 -0.00862 -0.00862 2.16460 A14 2.03915 0.00027 0.00000 0.00567 0.00567 2.04482 A15 2.05130 -0.00078 0.00000 0.00327 0.00327 2.05457 A16 2.11001 0.00064 0.00000 -0.00015 -0.00043 2.10958 A17 2.08288 0.00015 0.00000 0.00621 0.00654 2.08942 A18 1.79935 0.00518 0.00000 -0.02837 -0.02845 1.77090 A19 2.00723 -0.00037 0.00000 -0.00464 -0.00470 2.00253 A20 1.86394 -0.00869 0.00000 -0.00410 -0.00426 1.85968 A21 1.40940 0.00252 0.00000 0.03467 0.03478 1.44418 A22 1.94015 0.00385 0.00000 0.04754 0.04736 1.98752 A23 1.91494 -0.00059 0.00000 -0.01458 -0.01421 1.90073 A24 1.90904 -0.00096 0.00000 -0.00101 -0.00153 1.90751 A25 1.89230 -0.00170 0.00000 -0.03834 -0.03805 1.85425 A26 1.93361 -0.00115 0.00000 0.00378 0.00315 1.93676 A27 1.87248 0.00042 0.00000 0.00034 0.00026 1.87274 A28 1.84325 0.00098 0.00000 -0.00646 -0.00646 1.83679 A29 1.86894 -0.00045 0.00000 -0.00022 -0.00057 1.86837 A30 2.09067 0.00076 0.00000 -0.00877 -0.00884 2.08183 A31 2.19899 0.00019 0.00000 -0.00841 -0.00862 2.19037 A32 1.87943 -0.00049 0.00000 -0.00101 -0.00124 1.87819 A33 2.27469 0.00130 0.00000 0.00919 0.00916 2.28385 A34 2.12879 -0.00079 0.00000 -0.00762 -0.00765 2.12114 A35 1.88971 0.00042 0.00000 0.00985 0.00928 1.89899 A36 2.11577 0.00258 0.00000 0.00779 0.00808 2.12385 A37 1.88004 0.00079 0.00000 0.00838 0.00779 1.88783 A38 2.28737 -0.00337 0.00000 -0.01619 -0.01590 2.27146 A39 1.90403 0.00760 0.00000 0.01854 0.01860 1.92263 A40 1.67220 -0.00599 0.00000 -0.00196 -0.00175 1.67045 A41 1.56608 -0.00223 0.00000 -0.00360 -0.00363 1.56245 A42 1.87868 -0.00022 0.00000 -0.00359 -0.00386 1.87482 A43 2.21230 -0.00020 0.00000 -0.00519 -0.00511 2.20719 A44 2.08990 0.00054 0.00000 0.00286 0.00291 2.09280 D1 -2.25283 -0.00011 0.00000 0.04700 0.04699 -2.20584 D2 0.47771 0.00005 0.00000 0.01781 0.01785 0.49556 D3 -0.14530 -0.00011 0.00000 0.04830 0.04828 -0.09702 D4 2.58524 0.00005 0.00000 0.01911 0.01914 2.60438 D5 1.92123 0.00027 0.00000 0.05519 0.05514 1.97638 D6 -1.63141 0.00043 0.00000 0.02600 0.02600 -1.60541 D7 -3.02719 -0.00033 0.00000 -0.00375 -0.00372 -3.03091 D8 -0.07170 0.00112 0.00000 -0.03046 -0.03053 -0.10222 D9 0.52985 -0.00037 0.00000 0.02742 0.02749 0.55734 D10 -2.79784 0.00108 0.00000 0.00071 0.00068 -2.79716 D11 -0.00989 0.00350 0.00000 0.00214 0.00220 -0.00769 D12 2.91484 0.00439 0.00000 0.00443 0.00449 2.91933 D13 -2.96464 0.00181 0.00000 0.02764 0.02758 -2.93705 D14 -0.03991 0.00270 0.00000 0.02993 0.02987 -0.01004 D15 3.01928 0.00104 0.00000 0.00444 0.00450 3.02378 D16 -0.57004 0.00201 0.00000 0.00694 0.00696 -0.56308 D17 0.94221 0.00782 0.00000 0.03297 0.03290 0.97510 D18 0.09593 0.00002 0.00000 0.00188 0.00194 0.09787 D19 2.78979 0.00099 0.00000 0.00438 0.00440 2.79419 D20 -1.98115 0.00680 0.00000 0.03041 0.03034 -1.95081 D21 -2.80521 0.00101 0.00000 0.14967 0.14954 -2.65567 D22 1.38509 0.00106 0.00000 0.17675 0.17683 1.56192 D23 -0.66445 0.00146 0.00000 0.18541 0.18556 -0.47889 D24 0.76589 -0.00004 0.00000 0.14470 0.14452 0.91042 D25 -1.32700 0.00001 0.00000 0.17177 0.17181 -1.15519 D26 2.90665 0.00042 0.00000 0.18044 0.18054 3.08719 D27 -0.76045 0.00114 0.00000 0.10838 0.10820 -0.65225 D28 -2.85334 0.00119 0.00000 0.13546 0.13549 -2.71785 D29 1.38031 0.00159 0.00000 0.14412 0.14422 1.52452 D30 -0.71772 0.00062 0.00000 -0.06981 -0.06952 -0.78724 D31 1.21874 -0.00024 0.00000 -0.07003 -0.06992 1.14882 D32 -2.97214 -0.00027 0.00000 -0.06766 -0.06749 -3.03964 D33 -2.95838 0.00157 0.00000 -0.05129 -0.05124 -3.00962 D34 -1.02192 0.00071 0.00000 -0.05150 -0.05164 -1.07356 D35 1.07038 0.00068 0.00000 -0.04914 -0.04922 1.02117 D36 1.34444 0.00091 0.00000 -0.05558 -0.05561 1.28883 D37 -3.00229 0.00005 0.00000 -0.05580 -0.05601 -3.05830 D38 -0.90999 0.00002 0.00000 -0.05344 -0.05359 -0.96357 D39 1.69186 -0.00128 0.00000 -0.12936 -0.12895 1.56291 D40 -2.48505 -0.00073 0.00000 -0.14289 -0.14319 -2.62823 D41 -0.43466 -0.00190 0.00000 -0.16336 -0.16347 -0.59813 D42 -0.12398 0.00038 0.00000 0.00810 0.00788 -0.11610 D43 2.99210 0.00122 0.00000 0.03316 0.03318 3.02528 D44 -2.77978 -0.00053 0.00000 0.04133 0.04109 -2.73869 D45 0.33630 0.00032 0.00000 0.06639 0.06639 0.40269 D46 1.78334 -0.00387 0.00000 0.03319 0.03311 1.81645 D47 -0.01182 -0.00006 0.00000 0.02944 0.02924 0.01742 D48 -2.67399 -0.00046 0.00000 0.04140 0.04130 -2.63269 D49 -1.88282 -0.00271 0.00000 -0.00259 -0.00260 -1.88542 D50 2.60520 0.00109 0.00000 -0.00635 -0.00646 2.59874 D51 -0.05697 0.00070 0.00000 0.00562 0.00559 -0.05137 D52 0.21479 -0.00018 0.00000 -0.04141 -0.04144 0.17335 D53 -2.90388 -0.00097 0.00000 -0.06421 -0.06418 -2.96806 D54 2.92140 -0.00051 0.00000 0.06475 0.06490 2.98630 D55 -0.22243 0.00008 0.00000 0.05906 0.05922 -0.16321 D56 -1.81464 -0.00570 0.00000 -0.07314 -0.07321 -1.88785 D57 0.14312 0.00012 0.00000 -0.05480 -0.05481 0.08831 D58 2.84505 0.00026 0.00000 -0.06821 -0.06836 2.77669 D59 1.32442 -0.00503 0.00000 -0.07955 -0.07950 1.24493 D60 -3.00101 0.00079 0.00000 -0.06120 -0.06109 -3.06210 D61 -0.29908 0.00094 0.00000 -0.07462 -0.07465 -0.37372 Item Value Threshold Converged? Maximum Force 0.008687 0.000450 NO RMS Force 0.002172 0.000300 NO Maximum Displacement 0.391127 0.001800 NO RMS Displacement 0.079879 0.001200 NO Predicted change in Energy=-2.499328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109332 -0.051592 -0.004726 2 6 0 0.111668 -0.002218 1.502195 3 6 0 1.288341 -0.126118 2.241468 4 6 0 1.314374 -0.213434 3.635952 5 6 0 0.177950 -0.178041 4.440295 6 6 0 0.272871 -0.430398 5.933951 7 8 0 -0.910762 -0.970532 6.501786 8 1 0 -0.811049 -1.936658 6.430625 9 1 0 0.450759 0.525047 6.445662 10 1 0 1.138044 -1.077011 6.138808 11 1 0 -0.682096 0.411182 4.132268 12 1 0 2.252847 -0.519000 4.097755 13 1 0 2.206498 -0.358512 1.704155 14 1 0 -0.713025 0.536893 1.960387 15 1 0 -0.390431 0.827915 -0.427004 16 1 0 1.129861 -0.093315 -0.396634 17 1 0 -0.408830 -0.945726 -0.373615 18 6 0 -1.015231 -1.795015 2.186954 19 6 0 -0.087801 -2.844872 1.711006 20 8 0 0.543462 -3.397839 2.838704 21 6 0 -0.089611 -2.924440 3.984541 22 8 0 0.160975 -3.372203 5.079902 23 6 0 -1.023919 -1.858251 3.585619 24 1 0 -1.844733 -1.589806 4.235736 25 8 0 0.157470 -3.232458 0.600226 26 1 0 -1.853932 -1.507897 1.565363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507732 0.000000 3 C 2.537913 1.395147 0.000000 4 C 3.838340 2.458461 1.397458 0.000000 5 C 4.447349 2.944102 2.463839 1.392723 0.000000 6 C 5.952993 4.455309 3.841639 2.532311 1.517795 7 O 6.649792 5.194122 4.868203 3.706404 2.462333 8 H 6.768627 5.374280 5.023398 3.911153 2.834125 9 H 6.485105 4.983056 4.335989 3.030784 2.142487 10 H 6.312903 4.868964 4.014479 2.653516 2.148226 11 H 4.237362 2.778172 2.783242 2.149969 1.087080 12 H 4.652256 3.404210 2.128481 1.089663 2.130443 13 H 2.722605 2.134489 1.088910 2.132786 3.410871 14 H 2.210035 1.086600 2.126983 2.735116 2.730368 15 H 1.096182 2.159406 3.293812 4.527514 5.002560 16 H 1.093989 2.156517 2.643061 4.038592 4.930435 17 H 1.097290 2.163282 3.223477 4.425191 4.909927 18 C 3.017884 2.225515 2.845106 3.166710 3.019244 19 C 3.284054 2.857285 3.093021 3.549082 3.825132 20 O 4.412587 3.674635 3.408180 3.371994 3.614664 21 C 4.920069 3.839523 3.573186 3.072823 2.796786 22 O 6.073101 4.915202 4.456986 3.659664 3.257615 23 C 4.175985 3.012486 3.186467 2.859295 2.235636 24 H 4.915891 3.717551 3.991946 3.497727 2.475111 25 O 3.238239 3.354117 3.690785 4.434926 4.906732 26 H 2.905238 2.476822 3.498615 4.000143 3.763283 6 7 8 9 10 6 C 0.000000 7 O 1.419567 0.000000 8 H 1.921038 0.973861 0.000000 9 H 1.098347 2.023276 2.766293 0.000000 10 H 1.099363 2.083435 2.150143 1.770060 0.000000 11 H 2.205965 2.752461 3.288073 2.578394 3.090928 12 H 2.701809 3.998959 4.103595 3.138506 2.391664 13 H 4.651371 5.754054 5.825432 5.132756 4.617790 14 H 4.206763 4.789127 5.109901 4.633813 4.846684 15 H 6.518057 7.177276 7.405866 6.930575 7.005346 16 H 6.397215 7.247195 7.333246 6.903662 6.609064 17 H 6.365191 6.893742 6.887772 7.028840 6.694901 18 C 4.190629 4.394139 4.250941 5.066399 4.557332 19 C 4.877810 5.209797 4.860323 5.836383 4.922749 20 O 4.296450 4.628689 4.107512 5.329894 4.078046 21 C 3.186195 3.290679 2.734870 4.271777 3.092086 22 O 3.065312 2.989715 2.197743 4.139786 2.709954 23 C 3.038929 3.050390 2.854036 4.004326 3.435578 24 H 2.951679 2.528000 2.450785 3.824351 3.575137 25 O 6.026067 6.409824 6.050676 6.955140 6.023567 26 H 4.976832 5.054365 4.994218 5.767302 5.482152 11 12 13 14 15 11 H 0.000000 12 H 3.079013 0.000000 13 H 3.851251 2.399423 0.000000 14 H 2.175736 3.805214 3.064477 0.000000 15 H 4.587559 5.410596 3.562792 2.426602 0.000000 16 H 4.903942 4.652079 2.375455 3.057603 1.777885 17 H 4.713688 5.221089 3.391443 2.781772 1.774539 18 C 2.960157 3.994960 3.560361 2.362299 3.755384 19 C 4.100925 4.072455 3.383170 3.448106 4.260521 20 O 4.205228 3.576999 3.645600 4.222833 5.421623 21 C 3.391053 3.359475 4.129923 4.057914 5.799344 22 O 3.990336 3.671690 4.966101 5.077034 6.947737 23 C 2.359237 3.576740 4.027991 2.911142 4.870107 24 H 2.316546 4.237432 4.933301 3.313733 5.449909 25 O 5.143569 4.897568 3.698208 4.100708 4.223982 26 H 3.412487 4.925096 4.222255 2.374632 3.401085 16 17 18 19 20 16 H 0.000000 17 H 1.759177 0.000000 18 C 3.764588 2.765054 0.000000 19 C 3.673678 2.838215 1.479477 0.000000 20 O 4.661668 4.151953 2.328808 1.405691 0.000000 21 C 5.356964 4.796950 2.315964 2.274927 1.392060 22 O 6.456182 5.996108 3.498589 3.418980 2.273746 23 C 4.859228 4.109327 1.400120 2.316012 2.320538 24 H 5.704957 4.870602 2.219840 3.322087 3.305171 25 O 3.434165 2.549158 2.441142 1.201754 2.277525 26 H 3.841027 2.482739 1.082697 2.219896 3.307685 21 22 23 24 25 21 C 0.000000 22 O 1.209587 0.000000 23 C 1.472694 2.434934 0.000000 24 H 2.219188 2.812902 1.080949 0.000000 25 O 3.407273 4.481856 3.492376 4.463637 0.000000 26 H 3.312378 4.459537 2.212036 2.671645 2.819812 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.174372 -1.432582 -0.362412 2 6 0 -1.670406 -1.485839 -0.270190 3 6 0 -1.008797 -1.531319 0.957262 4 6 0 0.380570 -1.452300 1.084951 5 6 0 1.256232 -1.329030 0.008986 6 6 0 2.739094 -1.096618 0.234390 7 8 0 3.378063 -0.396287 -0.822220 8 1 0 3.294459 0.546265 -0.591982 9 1 0 3.244493 -2.068979 0.308226 10 1 0 2.883980 -0.579203 1.193499 11 1 0 1.007692 -1.790077 -0.943593 12 1 0 0.779368 -1.283554 2.084876 13 1 0 -1.605274 -1.429460 1.862560 14 1 0 -1.156900 -1.904326 -1.131515 15 1 0 -3.558128 -2.231570 -1.007365 16 1 0 -3.631074 -1.534328 0.626467 17 1 0 -3.515066 -0.473252 -0.771875 18 6 0 -0.926435 0.446273 -1.086503 19 6 0 -1.467519 1.355928 -0.052767 20 8 0 -0.386128 1.811185 0.721377 21 6 0 0.800908 1.428847 0.102835 22 8 0 1.875079 1.833795 0.483984 23 6 0 0.469481 0.506346 -0.996244 24 1 0 1.172528 0.354748 -1.803211 25 8 0 -2.594191 1.707979 0.172809 26 1 0 -1.491196 0.282132 -1.995533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0775129 0.5948954 0.4509960 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 935.7472663937 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.003703 -0.000163 -0.009073 Ang= 1.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.104553551 A.U. after 13 cycles NFock= 13 Conv=0.73D-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 -0.000596357 -0.000559775 -0.000449847 2 6 -0.000760887 0.000656144 -0.000653173 3 6 0.000624762 0.000363693 0.000940664 4 6 0.001842572 0.000437431 -0.000413811 5 6 -0.002561852 -0.001318323 0.001635093 6 6 0.001589328 0.000420190 0.000794824 7 8 0.001032359 -0.001347122 -0.000672539 8 1 -0.000829628 -0.000863444 -0.001739695 9 1 0.000202927 0.001156350 -0.000914841 10 1 -0.000416805 0.001150575 -0.000022635 11 1 0.000819427 0.000691422 -0.000245249 12 1 -0.000180476 -0.000283122 0.000113574 13 1 -0.000154163 -0.000020830 -0.000131175 14 1 -0.000305220 -0.000379602 0.000200149 15 1 0.000227262 0.000005125 -0.000016682 16 1 0.000180335 -0.000190384 -0.000414626 17 1 0.000736733 0.001435682 -0.000675836 18 6 -0.001003300 -0.002042402 0.001557652 19 6 -0.000329555 0.001267270 -0.000383328 20 8 -0.000148462 0.000498774 0.001615682 21 6 0.000109077 -0.000816587 -0.001072641 22 8 -0.000305230 -0.000179878 0.000576590 23 6 -0.000937635 -0.000425286 -0.001030588 24 1 0.000457846 0.000454672 0.000278417 25 8 0.000201991 -0.000614062 0.000566951 26 1 0.000504951 0.000503488 0.000557071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561852 RMS 0.000855628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005908183 RMS 0.001408720 Search for a saddle point. Step number 59 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06817 0.00064 0.00177 0.00623 0.01453 Eigenvalues --- 0.01545 0.01821 0.02150 0.02273 0.02321 Eigenvalues --- 0.02491 0.03286 0.03593 0.04263 0.04836 Eigenvalues --- 0.05474 0.05938 0.06310 0.06536 0.07025 Eigenvalues --- 0.07169 0.07328 0.07657 0.09141 0.09502 Eigenvalues --- 0.11881 0.12759 0.13793 0.14192 0.15246 Eigenvalues --- 0.15708 0.15872 0.16038 0.16060 0.16220 Eigenvalues --- 0.17281 0.18693 0.20578 0.21586 0.22507 Eigenvalues --- 0.24589 0.24964 0.25976 0.27426 0.28590 Eigenvalues --- 0.32190 0.32532 0.33422 0.33765 0.34218 Eigenvalues --- 0.34363 0.34442 0.34495 0.34927 0.34957 Eigenvalues --- 0.34993 0.35297 0.35554 0.35781 0.35981 Eigenvalues --- 0.40680 0.42711 0.44271 0.44876 0.46302 Eigenvalues --- 0.48489 0.50651 0.53728 0.56920 0.73666 Eigenvalues --- 1.03269 1.03486 Eigenvectors required to have negative eigenvalues: R13 D50 D48 D45 D44 1 0.48120 0.25395 -0.22214 -0.21617 -0.21331 D9 D16 D61 D58 D49 1 -0.21157 0.18700 0.17711 0.17470 0.17388 RFO step: Lambda0=2.236744677D-04 Lambda=-1.81577191D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06160519 RMS(Int)= 0.00321221 Iteration 2 RMS(Cart)= 0.00406426 RMS(Int)= 0.00011051 Iteration 3 RMS(Cart)= 0.00001434 RMS(Int)= 0.00011016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84920 0.00153 0.00000 0.00498 0.00498 2.85418 R2 2.07148 -0.00009 0.00000 0.00037 0.00037 2.07185 R3 2.06734 0.00033 0.00000 0.00084 0.00084 2.06818 R4 2.07358 -0.00129 0.00000 -0.00529 -0.00529 2.06829 R5 2.63644 0.00158 0.00000 0.01058 0.01058 2.64703 R6 2.05338 0.00013 0.00000 0.00109 0.00109 2.05446 R7 2.64081 0.00128 0.00000 -0.00863 -0.00863 2.63218 R8 2.05774 -0.00006 0.00000 -0.00043 -0.00043 2.05731 R9 2.63187 0.00215 0.00000 0.01058 0.01058 2.64245 R10 2.05916 -0.00003 0.00000 -0.00042 -0.00042 2.05874 R11 2.86822 -0.00250 0.00000 -0.00048 -0.00048 2.86774 R12 2.05428 -0.00020 0.00000 0.00076 0.00076 2.05505 R13 4.22474 0.00078 0.00000 -0.08246 -0.08246 4.14228 R14 2.68259 -0.00029 0.00000 -0.00378 -0.00378 2.67881 R15 2.07558 0.00061 0.00000 0.00142 0.00142 2.07700 R16 2.07750 -0.00101 0.00000 -0.00126 -0.00126 2.07624 R17 1.84033 0.00090 0.00000 0.00630 0.00630 1.84663 R18 2.79581 -0.00006 0.00000 -0.00375 -0.00377 2.79204 R19 2.64584 -0.00222 0.00000 0.00757 0.00763 2.65348 R20 2.04600 -0.00058 0.00000 -0.00070 -0.00070 2.04530 R21 2.65637 0.00021 0.00000 0.01094 0.01087 2.66724 R22 2.27099 -0.00028 0.00000 -0.00243 -0.00243 2.26856 R23 2.63061 -0.00198 0.00000 -0.01888 -0.01891 2.61171 R24 2.28579 0.00052 0.00000 0.00309 0.00309 2.28888 R25 2.78299 -0.00003 0.00000 0.00754 0.00760 2.79058 R26 2.04270 -0.00007 0.00000 0.00010 0.00010 2.04280 A1 1.93848 -0.00033 0.00000 -0.00673 -0.00673 1.93175 A2 1.93676 0.00014 0.00000 0.00073 0.00069 1.93745 A3 1.94273 0.00172 0.00000 0.01632 0.01631 1.95904 A4 1.89431 -0.00022 0.00000 -0.00280 -0.00282 1.89149 A5 1.88493 -0.00060 0.00000 -0.00516 -0.00514 1.87979 A6 1.86398 -0.00078 0.00000 -0.00272 -0.00276 1.86121 A7 2.12704 -0.00134 0.00000 -0.00578 -0.00599 2.12105 A8 2.02252 0.00032 0.00000 -0.00399 -0.00421 2.01831 A9 2.04962 0.00068 0.00000 -0.00456 -0.00478 2.04485 A10 2.15319 0.00383 0.00000 -0.00605 -0.00606 2.14713 A11 2.05854 -0.00201 0.00000 0.00135 0.00133 2.05987 A12 2.05257 -0.00149 0.00000 0.00290 0.00289 2.05546 A13 2.16460 0.00363 0.00000 -0.00836 -0.00836 2.15624 A14 2.04482 -0.00121 0.00000 0.00854 0.00854 2.05336 A15 2.05457 -0.00212 0.00000 0.00003 0.00003 2.05460 A16 2.10958 -0.00103 0.00000 -0.00614 -0.00647 2.10311 A17 2.08942 -0.00034 0.00000 -0.01518 -0.01567 2.07375 A18 1.77090 0.00591 0.00000 0.00513 0.00528 1.77619 A19 2.00253 0.00102 0.00000 -0.00069 -0.00139 2.00114 A20 1.85968 -0.00578 0.00000 0.01218 0.01220 1.87188 A21 1.44418 0.00063 0.00000 0.03481 0.03486 1.47904 A22 1.98752 -0.00409 0.00000 0.00399 0.00400 1.99152 A23 1.90073 0.00020 0.00000 -0.01364 -0.01366 1.88707 A24 1.90751 0.00064 0.00000 -0.00334 -0.00337 1.90414 A25 1.85425 0.00275 0.00000 0.01046 0.01048 1.86473 A26 1.93676 0.00093 0.00000 0.00184 0.00184 1.93860 A27 1.87274 -0.00021 0.00000 0.00046 0.00038 1.87312 A28 1.83679 0.00017 0.00000 0.00894 0.00894 1.84573 A29 1.86837 -0.00031 0.00000 0.00047 0.00056 1.86894 A30 2.08183 0.00057 0.00000 0.00339 0.00334 2.08517 A31 2.19037 -0.00011 0.00000 -0.00243 -0.00249 2.18788 A32 1.87819 0.00011 0.00000 -0.00205 -0.00209 1.87610 A33 2.28385 0.00080 0.00000 0.01011 0.01012 2.29397 A34 2.12114 -0.00090 0.00000 -0.00806 -0.00806 2.11308 A35 1.89899 -0.00044 0.00000 0.00226 0.00222 1.90121 A36 2.12385 0.00025 0.00000 -0.00018 -0.00023 2.12363 A37 1.88783 0.00025 0.00000 0.00333 0.00340 1.89123 A38 2.27146 -0.00049 0.00000 -0.00318 -0.00323 2.26824 A39 1.92263 0.00093 0.00000 0.00331 0.00329 1.92592 A40 1.67045 -0.00023 0.00000 0.03098 0.03097 1.70142 A41 1.56245 -0.00067 0.00000 0.00520 0.00533 1.56778 A42 1.87482 0.00037 0.00000 -0.00470 -0.00490 1.86991 A43 2.20719 0.00025 0.00000 -0.00642 -0.00663 2.20056 A44 2.09280 -0.00068 0.00000 -0.00735 -0.00774 2.08506 D1 -2.20584 0.00068 0.00000 0.05024 0.05021 -2.15562 D2 0.49556 0.00001 0.00000 0.01368 0.01368 0.50924 D3 -0.09702 0.00028 0.00000 0.04263 0.04260 -0.05441 D4 2.60438 -0.00040 0.00000 0.00607 0.00607 2.61045 D5 1.97638 0.00051 0.00000 0.05033 0.05034 2.02672 D6 -1.60541 -0.00017 0.00000 0.01377 0.01381 -1.59160 D7 -3.03091 -0.00223 0.00000 -0.01836 -0.01834 -3.04925 D8 -0.10222 -0.00064 0.00000 -0.02793 -0.02791 -0.13013 D9 0.55734 -0.00145 0.00000 0.01862 0.01859 0.57593 D10 -2.79716 0.00015 0.00000 0.00904 0.00902 -2.78814 D11 -0.00769 0.00051 0.00000 -0.00989 -0.00989 -0.01757 D12 2.91933 0.00184 0.00000 -0.00858 -0.00858 2.91076 D13 -2.93705 -0.00102 0.00000 -0.00017 -0.00017 -2.93722 D14 -0.01004 0.00031 0.00000 0.00115 0.00115 -0.00889 D15 3.02378 0.00134 0.00000 0.03733 0.03720 3.06097 D16 -0.56308 0.00070 0.00000 -0.01968 -0.01946 -0.58254 D17 0.97510 0.00471 0.00000 0.02101 0.02093 0.99603 D18 0.09787 -0.00012 0.00000 0.03505 0.03492 0.13279 D19 2.79419 -0.00075 0.00000 -0.02195 -0.02174 2.77245 D20 -1.95081 0.00326 0.00000 0.01873 0.01865 -1.93216 D21 -2.65567 0.00027 0.00000 0.12591 0.12588 -2.52978 D22 1.56192 -0.00077 0.00000 0.11959 0.11960 1.68151 D23 -0.47889 -0.00100 0.00000 0.12865 0.12861 -0.35028 D24 0.91042 0.00117 0.00000 0.18367 0.18370 1.09412 D25 -1.15519 0.00013 0.00000 0.17735 0.17742 -0.97777 D26 3.08719 -0.00010 0.00000 0.18641 0.18643 -3.00957 D27 -0.65225 0.00280 0.00000 0.13863 0.13860 -0.51365 D28 -2.71785 0.00177 0.00000 0.13231 0.13231 -2.58554 D29 1.52452 0.00154 0.00000 0.14136 0.14132 1.66584 D30 -0.78724 0.00043 0.00000 -0.02920 -0.02935 -0.81658 D31 1.14882 0.00097 0.00000 -0.02015 -0.02021 1.12860 D32 -3.03964 0.00020 0.00000 -0.02548 -0.02548 -3.06511 D33 -3.00962 0.00127 0.00000 -0.03072 -0.03072 -3.04033 D34 -1.07356 0.00181 0.00000 -0.02168 -0.02158 -1.09515 D35 1.02117 0.00104 0.00000 -0.02700 -0.02685 0.99432 D36 1.28883 -0.00001 0.00000 -0.03924 -0.03934 1.24949 D37 -3.05830 0.00053 0.00000 -0.03020 -0.03021 -3.08851 D38 -0.96357 -0.00024 0.00000 -0.03553 -0.03547 -0.99904 D39 1.56291 -0.00153 0.00000 -0.16209 -0.16209 1.40081 D40 -2.62823 -0.00183 0.00000 -0.16959 -0.16959 -2.79783 D41 -0.59813 -0.00003 0.00000 -0.16212 -0.16211 -0.76024 D42 -0.11610 0.00024 0.00000 0.00848 0.00848 -0.10762 D43 3.02528 -0.00006 0.00000 0.00041 0.00038 3.02566 D44 -2.73869 0.00008 0.00000 0.00708 0.00709 -2.73160 D45 0.40269 -0.00021 0.00000 -0.00099 -0.00102 0.40167 D46 1.81645 -0.00009 0.00000 0.02176 0.02176 1.83821 D47 0.01742 -0.00038 0.00000 -0.01280 -0.01275 0.00467 D48 -2.63269 -0.00007 0.00000 0.02803 0.02803 -2.60466 D49 -1.88542 0.00033 0.00000 0.02558 0.02557 -1.85985 D50 2.59874 0.00004 0.00000 -0.00898 -0.00895 2.58979 D51 -0.05137 0.00035 0.00000 0.03185 0.03184 -0.01954 D52 0.17335 0.00004 0.00000 0.00104 0.00103 0.17438 D53 -2.96806 0.00030 0.00000 0.00820 0.00813 -2.95993 D54 2.98630 -0.00022 0.00000 -0.00424 -0.00423 2.98207 D55 -0.16321 -0.00027 0.00000 -0.00912 -0.00914 -0.17235 D56 -1.88785 -0.00052 0.00000 -0.00008 -0.00012 -1.88797 D57 0.08831 0.00048 0.00000 0.01424 0.01423 0.10254 D58 2.77669 0.00048 0.00000 -0.02316 -0.02304 2.75364 D59 1.24493 -0.00057 0.00000 -0.00548 -0.00554 1.23938 D60 -3.06210 0.00043 0.00000 0.00884 0.00881 -3.05329 D61 -0.37372 0.00043 0.00000 -0.02857 -0.02847 -0.40219 Item Value Threshold Converged? Maximum Force 0.005908 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.307469 0.001800 NO RMS Displacement 0.061136 0.001200 NO Predicted change in Energy=-1.085491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123129 -0.040303 -0.004251 2 6 0 0.114713 -0.017239 1.505916 3 6 0 1.296484 -0.144863 2.247008 4 6 0 1.314867 -0.235140 3.636847 5 6 0 0.163935 -0.187288 4.429545 6 6 0 0.252883 -0.396555 5.929953 7 8 0 -0.858202 -1.078857 6.486227 8 1 0 -0.703841 -2.027090 6.307526 9 1 0 0.293644 0.590840 6.411002 10 1 0 1.192847 -0.914306 6.165624 11 1 0 -0.669706 0.431807 4.106454 12 1 0 2.243840 -0.550255 4.110753 13 1 0 2.212918 -0.385650 1.710909 14 1 0 -0.700484 0.537832 1.963410 15 1 0 -0.337605 0.868975 -0.407958 16 1 0 1.145011 -0.109713 -0.389898 17 1 0 -0.423385 -0.898059 -0.408583 18 6 0 -1.024989 -1.789178 2.207530 19 6 0 -0.121150 -2.852374 1.722100 20 8 0 0.513413 -3.417143 2.849279 21 6 0 -0.096296 -2.938845 3.993641 22 8 0 0.155636 -3.395476 5.086836 23 6 0 -1.012288 -1.845758 3.610491 24 1 0 -1.831348 -1.584110 4.265662 25 8 0 0.108575 -3.255570 0.614947 26 1 0 -1.869568 -1.489980 1.600406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510367 0.000000 3 C 2.540839 1.400746 0.000000 4 C 3.836117 2.455344 1.392889 0.000000 5 C 4.436419 2.928983 2.459255 1.398322 0.000000 6 C 5.946303 4.442417 3.836213 2.532232 1.517540 7 O 6.645895 5.184312 4.846235 3.681448 2.463656 8 H 6.668563 5.269249 4.902232 3.797209 2.768523 9 H 6.448480 4.945871 4.345779 3.069378 2.132717 10 H 6.322621 4.866208 3.994788 2.621234 2.145037 11 H 4.213000 2.753135 2.766946 2.145665 1.087485 12 H 4.657331 3.406239 2.129641 1.089439 2.135271 13 H 2.725483 2.140144 1.088684 2.130349 3.410083 14 H 2.210038 1.087176 2.129410 2.731212 2.711981 15 H 1.096376 2.157053 3.278256 4.506681 4.976813 16 H 1.094433 2.159671 2.641487 4.032277 4.918898 17 H 1.094490 2.175017 3.252295 4.452694 4.925203 18 C 3.044456 2.220574 2.845096 3.151652 2.986125 19 C 3.308731 2.853131 3.100940 3.546592 3.809752 20 O 4.438244 3.677354 3.418150 3.374572 3.612663 21 C 4.942958 3.843056 3.577275 3.070620 2.797999 22 O 6.097328 4.923123 4.464599 3.665243 3.274839 23 C 4.197046 3.007132 3.175304 2.830271 2.192002 24 H 4.943226 3.722692 3.991207 3.480488 2.441131 25 O 3.274379 3.358667 3.708267 4.439595 4.895770 26 H 2.940634 2.472906 3.500189 3.982755 3.719699 6 7 8 9 10 6 C 0.000000 7 O 1.417564 0.000000 8 H 1.927829 0.977194 0.000000 9 H 1.099099 2.029851 2.803433 0.000000 10 H 1.098699 2.082467 2.203600 1.770379 0.000000 11 H 2.205108 2.825058 3.300311 2.502854 3.085661 12 H 2.701300 3.942710 3.961777 3.224362 2.336581 13 H 4.652116 5.719789 5.686009 5.169916 4.600490 14 H 4.185147 4.805667 5.044817 4.557650 4.832392 15 H 6.489942 7.182956 7.322502 6.853761 6.980999 16 H 6.388950 7.227254 7.207640 6.889691 6.604886 17 H 6.394207 6.910873 6.816120 7.016957 6.769983 18 C 4.174780 4.340464 4.119430 5.007241 4.620683 19 C 4.886407 5.136684 4.695397 5.832116 5.022708 20 O 4.322311 4.536111 3.920896 5.366386 4.209984 21 C 3.214727 3.202038 2.560171 4.295855 3.236999 22 O 3.116702 2.890137 2.025158 4.202758 2.897550 23 C 3.013428 2.980225 2.720665 3.935140 3.501275 24 H 2.919618 2.476531 2.374175 3.721355 3.633765 25 O 6.036892 6.335982 5.880020 6.958690 6.121043 26 H 4.944224 5.006309 4.878973 5.670196 5.527296 11 12 13 14 15 11 H 0.000000 12 H 3.074609 0.000000 13 H 3.836196 2.405682 0.000000 14 H 2.145886 3.803165 3.066675 0.000000 15 H 4.547672 5.394147 3.545257 2.421718 0.000000 16 H 4.878896 4.653748 2.372753 3.059939 1.776600 17 H 4.713255 5.259226 3.421243 2.786560 1.769114 18 C 2.943622 3.980256 3.563786 2.362176 3.791971 19 C 4.095351 4.074137 3.395987 3.447804 4.293301 20 O 4.218373 3.578372 3.657069 4.230856 5.450195 21 C 3.420938 3.345941 4.130634 4.071138 5.825100 22 O 4.036141 3.661778 4.968737 5.095061 6.972918 23 C 2.355980 3.539910 4.017746 2.914035 4.896213 24 H 2.332098 4.207138 4.931446 3.328942 5.485582 25 O 5.137420 4.909047 3.723685 4.106437 4.272854 26 H 3.378344 4.909690 4.230656 2.368660 3.456169 16 17 18 19 20 16 H 0.000000 17 H 1.755479 0.000000 18 C 3.778378 2.828439 0.000000 19 C 3.685904 2.906975 1.477482 0.000000 20 O 4.672289 4.223392 2.329977 1.411441 0.000000 21 C 5.362858 4.863267 2.318275 2.273322 1.382055 22 O 6.462950 6.063991 3.502067 3.419505 2.266083 23 C 4.865275 4.171078 1.404159 2.318064 2.318719 24 H 5.718986 4.929665 2.219950 3.317074 3.296066 25 O 3.461261 2.624586 2.443684 1.200470 2.276453 26 H 3.867058 2.545163 1.082327 2.219885 3.309416 21 22 23 24 25 21 C 0.000000 22 O 1.211221 0.000000 23 C 1.476714 2.438292 0.000000 24 H 2.218041 2.811312 1.081003 0.000000 25 O 3.399684 4.474324 3.495309 4.459237 0.000000 26 H 3.312291 4.459546 2.214034 2.667191 2.828690 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.199239 -1.415300 -0.342904 2 6 0 -1.691494 -1.460896 -0.266523 3 6 0 -1.021898 -1.523385 0.962227 4 6 0 0.364920 -1.459025 1.075071 5 6 0 1.225007 -1.346719 -0.021717 6 6 0 2.718781 -1.177047 0.185112 7 8 0 3.345582 -0.345101 -0.776384 8 1 0 3.164553 0.572078 -0.491922 9 1 0 3.189603 -2.166958 0.104980 10 1 0 2.901141 -0.809614 1.204366 11 1 0 0.948289 -1.828861 -0.956378 12 1 0 0.784324 -1.294071 2.066921 13 1 0 -1.610414 -1.413947 1.871569 14 1 0 -1.189719 -1.894937 -1.127790 15 1 0 -3.580865 -2.238841 -0.957870 16 1 0 -3.645114 -1.493465 0.653524 17 1 0 -3.563992 -0.479086 -0.776916 18 6 0 -0.910290 0.450244 -1.083966 19 6 0 -1.441729 1.373801 -0.060459 20 8 0 -0.350810 1.819220 0.716500 21 6 0 0.824760 1.419386 0.109668 22 8 0 1.903999 1.815701 0.490764 23 6 0 0.489732 0.481931 -0.981029 24 1 0 1.191104 0.335402 -1.790457 25 8 0 -2.557844 1.755661 0.162245 26 1 0 -1.467628 0.290517 -1.997910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0752919 0.6006248 0.4518705 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.9890426866 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999982 -0.002243 -0.000814 0.005590 Ang= -0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.105419053 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 0.000380503 0.000677011 0.000457239 2 6 0.000176707 -0.000084829 -0.000210923 3 6 -0.000658581 -0.000960334 -0.000215185 4 6 0.001000058 0.001102173 0.000284677 5 6 -0.002030754 -0.002029040 -0.001306728 6 6 0.000729099 -0.001078592 0.000587727 7 8 -0.000373573 0.001198513 0.000432385 8 1 0.000828628 0.000253997 -0.000038315 9 1 -0.000807086 -0.000723488 0.000471184 10 1 0.000399796 0.000087099 0.000458580 11 1 0.000185789 0.000060912 -0.000323516 12 1 0.000061076 0.000196798 -0.000025036 13 1 -0.000070037 0.000295903 -0.000416354 14 1 -0.000086907 -0.000563365 -0.000131703 15 1 0.000241089 0.000068619 -0.000076484 16 1 0.000057201 -0.000166512 0.000034635 17 1 -0.000616767 -0.000583645 0.000241846 18 6 0.001008877 0.000657711 -0.000634827 19 6 -0.000794106 -0.000303890 0.000092682 20 8 0.000563755 -0.000059996 -0.000450069 21 6 -0.000151344 0.000238363 0.000045996 22 8 -0.000438575 0.000231512 0.000159579 23 6 0.000121252 0.001462407 0.000807710 24 1 -0.000037315 0.000085532 -0.000063457 25 8 0.000188905 0.000225400 -0.000452600 26 1 0.000122310 -0.000288261 0.000270958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030754 RMS 0.000612794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002406627 RMS 0.000590019 Search for a saddle point. Step number 60 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06892 0.00023 0.00290 0.00577 0.01266 Eigenvalues --- 0.01526 0.01753 0.02111 0.02170 0.02278 Eigenvalues --- 0.02472 0.03281 0.03593 0.04219 0.04836 Eigenvalues --- 0.05463 0.05941 0.06233 0.06528 0.07025 Eigenvalues --- 0.07160 0.07325 0.07660 0.09112 0.09494 Eigenvalues --- 0.11887 0.12749 0.13792 0.14172 0.15222 Eigenvalues --- 0.15706 0.15871 0.16037 0.16057 0.16226 Eigenvalues --- 0.17290 0.18699 0.20576 0.21586 0.22512 Eigenvalues --- 0.24589 0.24903 0.25912 0.27394 0.28604 Eigenvalues --- 0.32183 0.32536 0.33421 0.33767 0.34210 Eigenvalues --- 0.34363 0.34441 0.34491 0.34927 0.34957 Eigenvalues --- 0.34992 0.35293 0.35553 0.35779 0.35980 Eigenvalues --- 0.40643 0.42653 0.44231 0.44512 0.46231 Eigenvalues --- 0.48477 0.50656 0.53714 0.56741 0.73671 Eigenvalues --- 1.03251 1.03486 Eigenvectors required to have negative eigenvalues: R13 D50 D48 D45 D44 1 -0.48797 -0.25226 0.22030 0.21675 0.21349 D9 D16 D61 D58 D49 1 0.21137 -0.18703 -0.17601 -0.17257 -0.17159 RFO step: Lambda0=7.909954108D-05 Lambda=-6.46020253D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06755648 RMS(Int)= 0.01829701 Iteration 2 RMS(Cart)= 0.02309978 RMS(Int)= 0.00082409 Iteration 3 RMS(Cart)= 0.00086578 RMS(Int)= 0.00005583 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00005583 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85418 -0.00066 0.00000 -0.00612 -0.00612 2.84806 R2 2.07185 -0.00002 0.00000 0.00204 0.00204 2.07389 R3 2.06818 0.00005 0.00000 -0.00120 -0.00120 2.06698 R4 2.06829 0.00067 0.00000 0.00215 0.00215 2.07044 R5 2.64703 -0.00036 0.00000 -0.00669 -0.00669 2.64034 R6 2.05446 -0.00028 0.00000 -0.00131 -0.00131 2.05316 R7 2.63218 0.00024 0.00000 0.00156 0.00156 2.63374 R8 2.05731 0.00008 0.00000 -0.00009 -0.00009 2.05722 R9 2.64245 0.00043 0.00000 0.00542 0.00542 2.64786 R10 2.05874 -0.00002 0.00000 0.00004 0.00004 2.05878 R11 2.86774 0.00197 0.00000 0.01189 0.01189 2.87962 R12 2.05505 -0.00001 0.00000 0.00164 0.00164 2.05669 R13 4.14228 -0.00193 0.00000 -0.08285 -0.08285 4.05944 R14 2.67881 -0.00090 0.00000 -0.00178 -0.00178 2.67703 R15 2.07700 -0.00047 0.00000 -0.00171 -0.00171 2.07528 R16 2.07624 0.00040 0.00000 0.00241 0.00241 2.07865 R17 1.84663 -0.00011 0.00000 0.00028 0.00028 1.84691 R18 2.79204 -0.00024 0.00000 -0.00919 -0.00920 2.78284 R19 2.65348 0.00042 0.00000 -0.00038 -0.00031 2.65317 R20 2.04530 -0.00033 0.00000 -0.00210 -0.00210 2.04320 R21 2.66724 0.00029 0.00000 0.01451 0.01444 2.68168 R22 2.26856 0.00038 0.00000 -0.00106 -0.00106 2.26749 R23 2.61171 0.00085 0.00000 -0.01191 -0.01195 2.59975 R24 2.28888 -0.00003 0.00000 -0.00009 -0.00009 2.28879 R25 2.79058 -0.00053 0.00000 0.00779 0.00783 2.79842 R26 2.04280 0.00001 0.00000 0.00060 0.00060 2.04340 A1 1.93175 0.00029 0.00000 -0.00355 -0.00355 1.92819 A2 1.93745 0.00003 0.00000 0.00407 0.00407 1.94153 A3 1.95904 -0.00081 0.00000 -0.00143 -0.00143 1.95761 A4 1.89149 -0.00004 0.00000 0.00446 0.00446 1.89595 A5 1.87979 0.00024 0.00000 -0.00104 -0.00105 1.87874 A6 1.86121 0.00031 0.00000 -0.00238 -0.00237 1.85884 A7 2.12105 -0.00009 0.00000 0.00494 0.00481 2.12586 A8 2.01831 0.00009 0.00000 0.00217 0.00203 2.02034 A9 2.04485 0.00010 0.00000 0.00517 0.00504 2.04989 A10 2.14713 -0.00055 0.00000 0.00098 0.00096 2.14808 A11 2.05987 -0.00021 0.00000 -0.00160 -0.00162 2.05825 A12 2.05546 0.00070 0.00000 0.00297 0.00295 2.05841 A13 2.15624 -0.00167 0.00000 0.00269 0.00268 2.15892 A14 2.05336 0.00054 0.00000 -0.00315 -0.00316 2.05020 A15 2.05460 0.00099 0.00000 -0.00102 -0.00103 2.05357 A16 2.10311 -0.00017 0.00000 -0.00977 -0.00987 2.09324 A17 2.07375 -0.00011 0.00000 -0.00345 -0.00361 2.07013 A18 1.77619 -0.00141 0.00000 0.00890 0.00896 1.78514 A19 2.00114 0.00029 0.00000 0.00063 0.00048 2.00162 A20 1.87188 0.00229 0.00000 0.00617 0.00621 1.87809 A21 1.47904 -0.00091 0.00000 0.01215 0.01214 1.49118 A22 1.99152 0.00073 0.00000 0.01060 0.01053 2.00205 A23 1.88707 0.00036 0.00000 -0.00419 -0.00415 1.88292 A24 1.90414 0.00026 0.00000 0.00599 0.00589 1.91004 A25 1.86473 -0.00104 0.00000 -0.01899 -0.01897 1.84576 A26 1.93860 -0.00027 0.00000 0.00543 0.00529 1.94390 A27 1.87312 -0.00010 0.00000 -0.00030 -0.00028 1.87284 A28 1.84573 -0.00145 0.00000 -0.00355 -0.00355 1.84218 A29 1.86894 0.00030 0.00000 0.00810 0.00815 1.87708 A30 2.08517 -0.00018 0.00000 0.00338 0.00325 2.08842 A31 2.18788 -0.00020 0.00000 0.00065 0.00047 2.18835 A32 1.87610 -0.00017 0.00000 -0.00403 -0.00404 1.87206 A33 2.29397 -0.00014 0.00000 0.00755 0.00754 2.30151 A34 2.11308 0.00031 0.00000 -0.00346 -0.00347 2.10962 A35 1.90121 -0.00010 0.00000 -0.00012 -0.00016 1.90105 A36 2.12363 0.00054 0.00000 0.00903 0.00898 2.13261 A37 1.89123 0.00005 0.00000 0.00436 0.00444 1.89568 A38 2.26824 -0.00059 0.00000 -0.01341 -0.01345 2.25479 A39 1.92592 -0.00084 0.00000 0.01601 0.01603 1.94195 A40 1.70142 0.00038 0.00000 0.01286 0.01285 1.71427 A41 1.56778 0.00030 0.00000 -0.00029 -0.00023 1.56755 A42 1.86991 -0.00008 0.00000 -0.00701 -0.00713 1.86278 A43 2.20056 0.00012 0.00000 -0.00764 -0.00777 2.19279 A44 2.08506 0.00006 0.00000 0.00036 0.00018 2.08524 D1 -2.15562 -0.00001 0.00000 0.25981 0.25982 -1.89581 D2 0.50924 0.00026 0.00000 0.28882 0.28883 0.79807 D3 -0.05441 0.00016 0.00000 0.26576 0.26576 0.21135 D4 2.61045 0.00043 0.00000 0.29477 0.29477 2.90522 D5 2.02672 0.00003 0.00000 0.26457 0.26457 2.29129 D6 -1.59160 0.00030 0.00000 0.29358 0.29358 -1.29802 D7 -3.04925 0.00046 0.00000 0.00589 0.00592 -3.04333 D8 -0.13013 0.00017 0.00000 0.01871 0.01872 -0.11141 D9 0.57593 0.00019 0.00000 -0.02276 -0.02278 0.55315 D10 -2.78814 -0.00010 0.00000 -0.00995 -0.00998 -2.79811 D11 -0.01757 -0.00028 0.00000 0.01946 0.01947 0.00189 D12 2.91076 -0.00089 0.00000 0.01111 0.01112 2.92188 D13 -2.93722 0.00011 0.00000 0.00722 0.00721 -2.93001 D14 -0.00889 -0.00050 0.00000 -0.00113 -0.00114 -0.01002 D15 3.06097 -0.00065 0.00000 0.00885 0.00881 3.06979 D16 -0.58254 -0.00055 0.00000 -0.01891 -0.01887 -0.60142 D17 0.99603 -0.00241 0.00000 -0.00063 -0.00062 0.99541 D18 0.13279 0.00001 0.00000 0.01745 0.01741 0.15019 D19 2.77245 0.00011 0.00000 -0.01031 -0.01027 2.76218 D20 -1.93216 -0.00175 0.00000 0.00797 0.00797 -1.92418 D21 -2.52978 -0.00017 0.00000 0.03454 0.03452 -2.49526 D22 1.68151 0.00044 0.00000 0.05477 0.05478 1.73629 D23 -0.35028 0.00022 0.00000 0.05420 0.05424 -0.29605 D24 1.09412 -0.00017 0.00000 0.06217 0.06214 1.15626 D25 -0.97777 0.00044 0.00000 0.08239 0.08240 -0.89537 D26 -3.00957 0.00022 0.00000 0.08182 0.08186 -2.92771 D27 -0.51365 -0.00030 0.00000 0.04511 0.04506 -0.46859 D28 -2.58554 0.00031 0.00000 0.06533 0.06532 -2.52022 D29 1.66584 0.00009 0.00000 0.06476 0.06478 1.73063 D30 -0.81658 0.00025 0.00000 -0.02691 -0.02699 -0.84358 D31 1.12860 0.00009 0.00000 -0.02428 -0.02419 1.10442 D32 -3.06511 0.00022 0.00000 -0.02304 -0.02307 -3.08818 D33 -3.04033 0.00008 0.00000 -0.02356 -0.02364 -3.06397 D34 -1.09515 -0.00008 0.00000 -0.02093 -0.02083 -1.11598 D35 0.99432 0.00005 0.00000 -0.01969 -0.01972 0.97460 D36 1.24949 -0.00004 0.00000 -0.02810 -0.02816 1.22133 D37 -3.08851 -0.00020 0.00000 -0.02546 -0.02535 -3.11386 D38 -0.99904 -0.00007 0.00000 -0.02422 -0.02423 -1.02328 D39 1.40081 0.00038 0.00000 -0.02874 -0.02870 1.37211 D40 -2.79783 0.00055 0.00000 -0.04061 -0.04062 -2.83845 D41 -0.76024 -0.00031 0.00000 -0.04916 -0.04920 -0.80944 D42 -0.10762 -0.00019 0.00000 0.01006 0.01004 -0.09758 D43 3.02566 0.00011 0.00000 0.01837 0.01841 3.04407 D44 -2.73160 -0.00001 0.00000 -0.01030 -0.01038 -2.74199 D45 0.40167 0.00028 0.00000 -0.00199 -0.00201 0.39966 D46 1.83821 0.00023 0.00000 0.01139 0.01135 1.84956 D47 0.00467 0.00019 0.00000 -0.00678 -0.00677 -0.00211 D48 -2.60466 -0.00001 0.00000 0.02027 0.02014 -2.58452 D49 -1.85985 0.00007 0.00000 0.03453 0.03453 -1.82532 D50 2.58979 0.00002 0.00000 0.01636 0.01641 2.60620 D51 -0.01954 -0.00017 0.00000 0.04341 0.04333 0.02379 D52 0.17438 0.00006 0.00000 -0.00871 -0.00870 0.16569 D53 -2.95993 -0.00019 0.00000 -0.01605 -0.01602 -2.97595 D54 2.98207 0.00010 0.00000 0.00582 0.00582 2.98789 D55 -0.17235 0.00002 0.00000 0.00396 0.00396 -0.16838 D56 -1.88797 0.00064 0.00000 -0.01794 -0.01795 -1.90591 D57 0.10254 -0.00014 0.00000 0.00254 0.00249 0.10503 D58 2.75364 0.00007 0.00000 -0.02507 -0.02513 2.72851 D59 1.23938 0.00057 0.00000 -0.01977 -0.01974 1.21964 D60 -3.05329 -0.00021 0.00000 0.00070 0.00069 -3.05260 D61 -0.40219 -0.00000 0.00000 -0.02691 -0.02693 -0.42912 Item Value Threshold Converged? Maximum Force 0.002407 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.524783 0.001800 NO RMS Displacement 0.086158 0.001200 NO Predicted change in Energy=-4.539971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140769 -0.048296 -0.011225 2 6 0 0.122011 -0.014103 1.495398 3 6 0 1.291826 -0.137748 2.249343 4 6 0 1.294662 -0.223991 3.640384 5 6 0 0.132850 -0.198160 4.423234 6 6 0 0.227838 -0.392670 5.931611 7 8 0 -0.835190 -1.136101 6.500913 8 1 0 -0.633011 -2.072539 6.307502 9 1 0 0.184482 0.598345 6.402819 10 1 0 1.204288 -0.832192 6.183233 11 1 0 -0.702376 0.418211 4.096138 12 1 0 2.223249 -0.526522 4.123214 13 1 0 2.216330 -0.367001 1.722220 14 1 0 -0.709473 0.521404 1.945190 15 1 0 -0.064960 0.948999 -0.420482 16 1 0 1.110061 -0.387416 -0.387872 17 1 0 -0.609113 -0.735520 -0.418416 18 6 0 -1.041882 -1.795891 2.223052 19 6 0 -0.141651 -2.842409 1.710242 20 8 0 0.526227 -3.407834 2.827394 21 6 0 -0.054703 -2.934315 3.981054 22 8 0 0.223047 -3.379015 5.072861 23 6 0 -0.992488 -1.844839 3.625325 24 1 0 -1.808682 -1.606105 4.293222 25 8 0 0.077284 -3.235962 0.598056 26 1 0 -1.898365 -1.492625 1.636967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507128 0.000000 3 C 2.538327 1.397207 0.000000 4 C 3.833613 2.453595 1.393714 0.000000 5 C 4.436998 2.933635 2.464279 1.401188 0.000000 6 C 5.953443 4.453594 3.841374 2.533039 1.523831 7 O 6.674111 5.218266 4.857649 3.681147 2.476608 8 H 6.680015 5.288058 4.890507 3.774463 2.765918 9 H 6.446707 4.945885 4.361124 3.088654 2.134443 10 H 6.333789 4.880204 3.995673 2.616134 2.155823 11 H 4.218880 2.762310 2.774271 2.146694 1.088351 12 H 4.653925 3.403410 2.128401 1.089461 2.137195 13 H 2.722932 2.135921 1.088634 2.132903 3.415387 14 H 2.207947 1.086484 2.128894 2.728709 2.714403 15 H 1.097458 2.152468 3.185883 4.440170 4.981634 16 H 1.093797 2.159239 2.655236 4.035794 4.912993 17 H 1.095629 2.172020 3.329841 4.512192 4.927559 18 C 3.073230 2.249199 2.862922 3.152640 2.962016 19 C 3.293976 2.848682 3.108163 3.555918 3.798384 20 O 4.415069 3.668108 3.407895 3.374656 3.606031 21 C 4.930072 3.838926 3.554258 3.046752 2.777993 22 O 6.078519 4.912340 4.429487 3.626916 3.247766 23 C 4.211452 3.021637 3.166319 2.803289 2.148161 24 H 4.975480 3.753647 3.993328 3.459362 2.401825 25 O 3.245993 3.344787 3.714942 4.450813 4.885009 26 H 2.993441 2.507586 3.519661 3.977252 3.683036 6 7 8 9 10 6 C 0.000000 7 O 1.416623 0.000000 8 H 1.924659 0.977343 0.000000 9 H 1.098193 2.014362 2.794816 0.000000 10 H 1.099976 2.086325 2.220264 1.770497 0.000000 11 H 2.211739 2.866439 3.331483 2.477851 3.091091 12 H 2.696272 3.921618 3.914013 3.258604 2.318489 13 H 4.655506 5.721818 5.661485 5.193102 4.597964 14 H 4.195907 4.849510 5.075840 4.547036 4.843110 15 H 6.498838 7.269567 7.397170 6.836857 6.956485 16 H 6.380769 7.197215 7.120813 6.924010 6.586815 17 H 6.414115 6.934601 6.857562 6.995587 6.846863 18 C 4.163487 4.333376 4.114175 4.970592 4.653711 19 C 4.894660 5.132544 4.687102 5.827986 5.085289 20 O 4.337789 4.528683 3.903588 5.380514 4.284315 21 C 3.216281 3.192558 2.547442 4.289737 3.294476 22 O 3.107366 2.861793 1.990993 4.194003 2.946534 23 C 2.986125 2.965816 2.715722 3.881866 3.520536 24 H 2.881693 2.458148 2.378462 3.644544 3.639927 25 O 6.045972 6.331331 5.869910 6.957634 6.184048 26 H 4.916767 4.991535 4.873532 5.605689 5.543569 11 12 13 14 15 11 H 0.000000 12 H 3.074498 0.000000 13 H 3.843291 2.406298 0.000000 14 H 2.153433 3.800369 3.065829 0.000000 15 H 4.592154 5.297003 3.395190 2.488903 0.000000 16 H 4.903092 4.648488 2.382590 3.095131 1.779815 17 H 4.660578 5.356525 3.563882 2.678911 1.770229 18 C 2.919925 3.985348 3.592840 2.357448 3.934090 19 C 4.079038 4.096159 3.418751 3.419483 4.349786 20 O 4.214001 3.586223 3.650277 4.212381 5.466278 21 C 3.416454 3.317641 4.104999 4.063922 5.869731 22 O 4.028563 3.611004 4.926682 5.085783 6.999390 23 C 2.329641 3.510957 4.012770 2.915829 5.003437 24 H 2.315300 4.177425 4.934183 3.353776 5.638096 25 O 5.118342 4.936899 3.751026 4.068361 4.309473 26 H 3.336046 4.909428 4.266733 2.358978 3.681846 16 17 18 19 20 16 H 0.000000 17 H 1.754329 0.000000 18 C 3.664913 2.879067 0.000000 19 C 3.463504 3.031285 1.472613 0.000000 20 O 4.449913 4.354944 2.328638 1.419082 0.000000 21 C 5.189498 4.949485 2.315406 2.274333 1.375729 22 O 6.289362 6.150990 3.496819 3.424640 2.266026 23 C 4.759259 4.210630 1.403996 2.320907 2.320806 24 H 5.649506 4.939273 2.215764 3.313492 3.293430 25 O 3.186362 2.785061 2.442734 1.199906 2.280578 26 H 3.791054 2.541648 1.081216 2.216603 3.311161 21 22 23 24 25 21 C 0.000000 22 O 1.211176 0.000000 23 C 1.480859 2.434457 0.000000 24 H 2.222169 2.806950 1.081321 0.000000 25 O 3.398983 4.479463 3.499141 4.457304 0.000000 26 H 3.312447 4.456930 2.213195 2.660190 2.832270 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.207721 -1.404703 -0.311338 2 6 0 -1.702850 -1.462276 -0.252314 3 6 0 -1.015435 -1.524225 0.962516 4 6 0 0.373945 -1.463798 1.054226 5 6 0 1.221238 -1.333296 -0.054101 6 6 0 2.723540 -1.181315 0.150958 7 8 0 3.359228 -0.300617 -0.758489 8 1 0 3.163416 0.599466 -0.431828 9 1 0 3.187157 -2.163481 -0.011639 10 1 0 2.923401 -0.893731 1.193695 11 1 0 0.936352 -1.815117 -0.987481 12 1 0 0.806068 -1.308782 2.042237 13 1 0 -1.592046 -1.423331 1.880375 14 1 0 -1.211592 -1.878323 -1.127538 15 1 0 -3.613946 -2.353863 -0.683478 16 1 0 -3.635620 -1.204333 0.675144 17 1 0 -3.565218 -0.608199 -0.973291 18 6 0 -0.893629 0.457423 -1.100142 19 6 0 -1.446923 1.369972 -0.085396 20 8 0 -0.364265 1.811969 0.718520 21 6 0 0.816045 1.408235 0.138435 22 8 0 1.894429 1.788291 0.537924 23 6 0 0.503971 0.473958 -0.967313 24 1 0 1.214882 0.345381 -1.771881 25 8 0 -2.566017 1.746794 0.127697 26 1 0 -1.432937 0.292957 -2.022707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0857403 0.5989648 0.4522286 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 937.7062136383 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001258 0.000440 -0.000669 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.105822253 A.U. after 13 cycles NFock= 13 Conv=0.94D-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 0.000115759 -0.001690906 0.000294251 2 6 -0.002425488 -0.000910648 -0.000443919 3 6 0.000553763 -0.000222968 0.001450364 4 6 0.001505331 0.001174479 -0.000881290 5 6 -0.001693168 -0.002742812 -0.000484164 6 6 -0.000618002 0.001883338 0.001015438 7 8 -0.000025191 -0.000061322 -0.000751633 8 1 0.000178140 -0.000359843 0.000050667 9 1 0.000772949 0.000144264 -0.000073503 10 1 -0.000497176 -0.000309090 -0.000456481 11 1 0.000851918 0.000342007 0.000101765 12 1 -0.000056332 0.000231009 0.000128969 13 1 0.000026087 -0.000084410 -0.000035976 14 1 -0.000057750 0.000752870 -0.000466080 15 1 0.000203233 0.000152476 0.000013498 16 1 0.000332977 0.000413377 0.000149051 17 1 -0.000674001 0.000950860 0.000607657 18 6 0.001168582 0.001287756 -0.001586737 19 6 0.000627948 -0.000945376 0.000517672 20 8 0.000690842 -0.000105402 -0.001478579 21 6 -0.002285377 0.001335253 0.001619335 22 8 0.000941128 -0.001538173 0.000121839 23 6 0.000769261 0.001011817 0.000823151 24 1 -0.000040623 -0.000756574 0.000155567 25 8 -0.000198491 -0.000191930 0.000015210 26 1 -0.000166320 0.000239949 -0.000406070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742812 RMS 0.000905444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005797164 RMS 0.001021976 Search for a saddle point. Step number 61 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06861 -0.00091 0.00191 0.00416 0.01241 Eigenvalues --- 0.01515 0.01717 0.02075 0.02155 0.02278 Eigenvalues --- 0.02472 0.03306 0.03593 0.04222 0.04875 Eigenvalues --- 0.05457 0.05884 0.06065 0.06568 0.06975 Eigenvalues --- 0.07166 0.07289 0.07678 0.09121 0.09513 Eigenvalues --- 0.11857 0.12734 0.13828 0.14165 0.15229 Eigenvalues --- 0.15706 0.15872 0.16038 0.16057 0.16228 Eigenvalues --- 0.17269 0.18666 0.20619 0.21771 0.22530 Eigenvalues --- 0.24581 0.24887 0.25897 0.27383 0.28646 Eigenvalues --- 0.32202 0.32563 0.33420 0.33764 0.34205 Eigenvalues --- 0.34362 0.34437 0.34492 0.34927 0.34957 Eigenvalues --- 0.34992 0.35289 0.35560 0.35778 0.35990 Eigenvalues --- 0.40645 0.42608 0.44422 0.44468 0.46217 Eigenvalues --- 0.48465 0.50570 0.53723 0.56651 0.73649 Eigenvalues --- 1.03251 1.03486 Eigenvectors required to have negative eigenvalues: R13 D50 D48 D45 D44 1 0.51673 0.24589 -0.22396 -0.21555 -0.20836 D9 D16 D61 D58 D49 1 -0.20144 0.19470 0.18260 0.17882 0.15911 RFO step: Lambda0=2.188680968D-04 Lambda=-1.56765345D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06919035 RMS(Int)= 0.02324476 Iteration 2 RMS(Cart)= 0.03362914 RMS(Int)= 0.00172774 Iteration 3 RMS(Cart)= 0.00177175 RMS(Int)= 0.00023849 Iteration 4 RMS(Cart)= 0.00000360 RMS(Int)= 0.00023847 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84806 -0.00106 0.00000 -0.00145 -0.00145 2.84661 R2 2.07389 0.00009 0.00000 0.00417 0.00417 2.07806 R3 2.06698 0.00012 0.00000 -0.00216 -0.00216 2.06482 R4 2.07044 -0.00036 0.00000 -0.00182 -0.00182 2.06862 R5 2.64034 0.00198 0.00000 0.00196 0.00196 2.64229 R6 2.05316 0.00022 0.00000 0.00236 0.00236 2.05551 R7 2.63374 -0.00160 0.00000 0.00340 0.00340 2.63714 R8 2.05722 0.00006 0.00000 0.00031 0.00031 2.05753 R9 2.64786 -0.00086 0.00000 -0.00972 -0.00972 2.63814 R10 2.05878 -0.00005 0.00000 -0.00011 -0.00011 2.05867 R11 2.87962 -0.00039 0.00000 -0.00833 -0.00833 2.87129 R12 2.05669 -0.00049 0.00000 -0.00251 -0.00251 2.05418 R13 4.05944 -0.00097 0.00000 0.16047 0.16047 4.21991 R14 2.67703 -0.00018 0.00000 0.00788 0.00788 2.68491 R15 2.07528 0.00007 0.00000 0.00083 0.00083 2.07611 R16 2.07865 -0.00042 0.00000 -0.00038 -0.00038 2.07827 R17 1.84691 0.00037 0.00000 0.00041 0.00041 1.84732 R18 2.78284 0.00065 0.00000 0.01360 0.01356 2.79640 R19 2.65317 0.00204 0.00000 -0.00353 -0.00324 2.64992 R20 2.04320 0.00042 0.00000 0.00330 0.00330 2.04650 R21 2.68168 -0.00077 0.00000 -0.00855 -0.00884 2.67284 R22 2.26749 0.00001 0.00000 -0.00123 -0.00123 2.26627 R23 2.59975 0.00133 0.00000 0.01381 0.01365 2.61340 R24 2.28879 0.00089 0.00000 0.00110 0.00110 2.28989 R25 2.79842 0.00047 0.00000 -0.00948 -0.00928 2.78914 R26 2.04340 -0.00004 0.00000 -0.00110 -0.00110 2.04230 A1 1.92819 -0.00017 0.00000 -0.01615 -0.01619 1.91200 A2 1.94153 0.00001 0.00000 0.01109 0.01103 1.95256 A3 1.95761 -0.00063 0.00000 0.00046 0.00033 1.95794 A4 1.89595 -0.00011 0.00000 -0.00246 -0.00243 1.89351 A5 1.87874 -0.00001 0.00000 -0.00970 -0.00981 1.86893 A6 1.85884 0.00094 0.00000 0.01717 0.01704 1.87588 A7 2.12586 0.00028 0.00000 -0.00531 -0.00582 2.12004 A8 2.02034 -0.00041 0.00000 -0.01520 -0.01569 2.00465 A9 2.04989 0.00003 0.00000 -0.00264 -0.00326 2.04663 A10 2.14808 -0.00247 0.00000 0.00105 0.00103 2.14911 A11 2.05825 0.00130 0.00000 -0.00208 -0.00211 2.05614 A12 2.05841 0.00107 0.00000 -0.00142 -0.00144 2.05697 A13 2.15892 -0.00580 0.00000 -0.00629 -0.00630 2.15262 A14 2.05020 0.00291 0.00000 0.00201 0.00200 2.05220 A15 2.05357 0.00263 0.00000 0.00601 0.00600 2.05957 A16 2.09324 0.00166 0.00000 0.02001 0.01980 2.11304 A17 2.07013 -0.00093 0.00000 0.00203 0.00119 2.07132 A18 1.78514 -0.00328 0.00000 -0.01513 -0.01510 1.77004 A19 2.00162 -0.00056 0.00000 0.00201 0.00171 2.00333 A20 1.87809 0.00232 0.00000 0.00426 0.00436 1.88245 A21 1.49118 0.00040 0.00000 -0.04078 -0.04082 1.45036 A22 2.00205 -0.00093 0.00000 -0.01148 -0.01152 1.99053 A23 1.88292 0.00023 0.00000 0.00916 0.00920 1.89211 A24 1.91004 -0.00013 0.00000 -0.00480 -0.00487 1.90516 A25 1.84576 0.00075 0.00000 0.01111 0.01115 1.85691 A26 1.94390 0.00022 0.00000 -0.00196 -0.00207 1.94183 A27 1.87284 -0.00005 0.00000 -0.00032 -0.00031 1.87253 A28 1.84218 -0.00005 0.00000 0.01595 0.01595 1.85813 A29 1.87708 -0.00027 0.00000 -0.00868 -0.00860 1.86848 A30 2.08842 -0.00017 0.00000 -0.01255 -0.01327 2.07515 A31 2.18835 0.00028 0.00000 -0.00650 -0.00735 2.18100 A32 1.87206 0.00027 0.00000 0.00041 0.00036 1.87242 A33 2.30151 -0.00013 0.00000 -0.00708 -0.00707 2.29444 A34 2.10962 -0.00014 0.00000 0.00667 0.00668 2.11630 A35 1.90105 0.00045 0.00000 0.00284 0.00262 1.90366 A36 2.13261 -0.00164 0.00000 -0.00820 -0.00837 2.12424 A37 1.89568 -0.00025 0.00000 -0.00663 -0.00631 1.88936 A38 2.25479 0.00189 0.00000 0.01490 0.01474 2.26952 A39 1.94195 -0.00188 0.00000 -0.03340 -0.03331 1.90864 A40 1.71427 0.00141 0.00000 -0.02858 -0.02868 1.68560 A41 1.56755 0.00055 0.00000 -0.00676 -0.00641 1.56114 A42 1.86278 -0.00019 0.00000 0.01271 0.01197 1.87475 A43 2.19279 0.00062 0.00000 0.01860 0.01777 2.21056 A44 2.08524 -0.00045 0.00000 0.00587 0.00493 2.09017 D1 -1.89581 0.00031 0.00000 0.32266 0.32260 -1.57321 D2 0.79807 0.00005 0.00000 0.26576 0.26594 1.06401 D3 0.21135 0.00007 0.00000 0.31604 0.31586 0.52721 D4 2.90522 -0.00019 0.00000 0.25915 0.25920 -3.11876 D5 2.29129 0.00085 0.00000 0.34577 0.34565 2.63694 D6 -1.29802 0.00059 0.00000 0.28887 0.28899 -1.00903 D7 -3.04333 0.00069 0.00000 -0.02432 -0.02437 -3.06771 D8 -0.11141 0.00029 0.00000 -0.03822 -0.03827 -0.14968 D9 0.55315 0.00106 0.00000 0.03654 0.03660 0.58975 D10 -2.79811 0.00067 0.00000 0.02264 0.02270 -2.77541 D11 0.00189 0.00077 0.00000 -0.01242 -0.01241 -0.01052 D12 2.92188 -0.00019 0.00000 -0.00232 -0.00233 2.91955 D13 -2.93001 0.00114 0.00000 0.00156 0.00156 -2.92845 D14 -0.01002 0.00017 0.00000 0.01165 0.01165 0.00163 D15 3.06979 -0.00051 0.00000 -0.01089 -0.01097 3.05881 D16 -0.60142 -0.00033 0.00000 0.03935 0.03940 -0.56202 D17 0.99541 -0.00189 0.00000 -0.01593 -0.01589 0.97952 D18 0.15019 0.00043 0.00000 -0.02053 -0.02062 0.12957 D19 2.76218 0.00061 0.00000 0.02971 0.02975 2.79193 D20 -1.92418 -0.00095 0.00000 -0.02557 -0.02554 -1.94972 D21 -2.49526 0.00072 0.00000 -0.00259 -0.00263 -2.49789 D22 1.73629 0.00018 0.00000 -0.01591 -0.01591 1.72038 D23 -0.29605 0.00018 0.00000 -0.01803 -0.01802 -0.31406 D24 1.15626 0.00068 0.00000 -0.05069 -0.05074 1.10552 D25 -0.89537 0.00015 0.00000 -0.06400 -0.06403 -0.95940 D26 -2.92771 0.00015 0.00000 -0.06613 -0.06613 -2.99384 D27 -0.46859 -0.00069 0.00000 -0.00640 -0.00640 -0.47499 D28 -2.52022 -0.00123 0.00000 -0.01972 -0.01968 -2.53991 D29 1.73063 -0.00123 0.00000 -0.02185 -0.02178 1.70884 D30 -0.84358 0.00116 0.00000 0.03692 0.03644 -0.80713 D31 1.10442 0.00103 0.00000 0.02717 0.02734 1.13175 D32 -3.08818 0.00078 0.00000 0.02975 0.02946 -3.05873 D33 -3.06397 -0.00013 0.00000 0.01988 0.01963 -3.04435 D34 -1.11598 -0.00026 0.00000 0.01013 0.01052 -1.10546 D35 0.97460 -0.00051 0.00000 0.01271 0.01264 0.98725 D36 1.22133 0.00020 0.00000 0.03026 0.03016 1.25149 D37 -3.11386 0.00007 0.00000 0.02051 0.02105 -3.09281 D38 -1.02328 -0.00018 0.00000 0.02309 0.02317 -1.00011 D39 1.37211 -0.00024 0.00000 0.00672 0.00675 1.37886 D40 -2.83845 0.00002 0.00000 0.01906 0.01904 -2.81940 D41 -0.80944 0.00050 0.00000 0.02408 0.02406 -0.78537 D42 -0.09758 -0.00015 0.00000 -0.02589 -0.02583 -0.12341 D43 3.04407 -0.00026 0.00000 -0.03359 -0.03344 3.01063 D44 -2.74199 0.00004 0.00000 0.02442 0.02418 -2.71781 D45 0.39966 -0.00007 0.00000 0.01672 0.01657 0.41623 D46 1.84956 0.00091 0.00000 -0.00858 -0.00865 1.84091 D47 -0.00211 0.00017 0.00000 0.03236 0.03250 0.03039 D48 -2.58452 0.00042 0.00000 -0.03513 -0.03564 -2.62016 D49 -1.82532 0.00052 0.00000 -0.06481 -0.06471 -1.89002 D50 2.60620 -0.00022 0.00000 -0.02387 -0.02356 2.58264 D51 0.02379 0.00003 0.00000 -0.09136 -0.09170 -0.06791 D52 0.16569 0.00006 0.00000 0.00759 0.00760 0.17329 D53 -2.97595 0.00016 0.00000 0.01427 0.01427 -2.96168 D54 2.98789 0.00012 0.00000 0.00855 0.00849 2.99639 D55 -0.16838 0.00007 0.00000 0.01306 0.01299 -0.15540 D56 -1.90591 0.00130 0.00000 0.01450 0.01447 -1.89144 D57 0.10503 -0.00023 0.00000 -0.02941 -0.02955 0.07548 D58 2.72851 -0.00006 0.00000 0.03778 0.03768 2.76619 D59 1.21964 0.00120 0.00000 0.01914 0.01918 1.23883 D60 -3.05260 -0.00034 0.00000 -0.02477 -0.02484 -3.07744 D61 -0.42912 -0.00017 0.00000 0.04242 0.04239 -0.38673 Item Value Threshold Converged? Maximum Force 0.005797 0.000450 NO RMS Force 0.001022 0.000300 NO Maximum Displacement 0.512614 0.001800 NO RMS Displacement 0.096193 0.001200 NO Predicted change in Energy=-1.063099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095793 -0.049702 0.007975 2 6 0 0.089110 -0.033538 1.514233 3 6 0 1.273820 -0.130623 2.250520 4 6 0 1.302115 -0.205322 3.643746 5 6 0 0.153647 -0.178195 4.436985 6 6 0 0.235500 -0.369908 5.942038 7 8 0 -0.846418 -1.109158 6.491236 8 1 0 -0.658469 -2.051229 6.310122 9 1 0 0.209390 0.619099 6.419714 10 1 0 1.201895 -0.829757 6.195264 11 1 0 -0.701460 0.400572 4.097213 12 1 0 2.242446 -0.489600 4.114656 13 1 0 2.190352 -0.361390 1.709964 14 1 0 -0.731626 0.522461 1.961910 15 1 0 0.186151 0.978758 -0.370658 16 1 0 0.925588 -0.639318 -0.389120 17 1 0 -0.829357 -0.464257 -0.404992 18 6 0 -0.995055 -1.810723 2.191064 19 6 0 -0.066098 -2.856319 1.707803 20 8 0 0.568474 -3.411961 2.843198 21 6 0 -0.059664 -2.947640 3.984427 22 8 0 0.201727 -3.392151 5.080988 23 6 0 -1.008182 -1.887409 3.591183 24 1 0 -1.832496 -1.636212 4.243416 25 8 0 0.180692 -3.249828 0.602153 26 1 0 -1.844846 -1.540949 1.576338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506360 0.000000 3 C 2.534424 1.398242 0.000000 4 C 3.833832 2.456770 1.395514 0.000000 5 C 4.431251 2.927041 2.457168 1.396045 0.000000 6 C 5.944338 4.442975 3.842222 2.539075 1.519421 7 O 6.636481 5.177135 4.841137 3.679852 2.467138 8 H 6.655229 5.256472 4.889052 3.789567 2.770637 9 H 6.447527 4.950166 4.367753 3.095111 2.137756 10 H 6.333600 4.876915 4.006865 2.628727 2.148232 11 H 4.190492 2.735916 2.755752 2.141740 1.087025 12 H 4.654725 3.406912 2.131221 1.089400 2.136340 13 H 2.716817 2.135653 1.088800 2.133738 3.408573 14 H 2.197693 1.087730 2.128762 2.737580 2.720409 15 H 1.099662 2.141722 3.047019 4.331612 4.945000 16 H 1.092653 2.165506 2.710671 4.073590 4.909156 17 H 1.094669 2.170835 3.403882 4.582849 4.949027 18 C 3.009488 2.189041 2.823839 3.156674 3.004800 19 C 3.285228 2.833664 3.085343 3.556356 3.830021 20 O 4.423427 3.661923 3.408220 3.385505 3.628978 21 C 4.922843 3.823086 3.566539 3.080717 2.814273 22 O 6.076072 4.900480 4.449550 3.665024 3.278195 23 C 4.175560 2.992425 3.176666 2.858260 2.233078 24 H 4.916734 3.702644 3.985929 3.497547 2.471446 25 O 3.255928 3.344369 3.693439 4.447235 4.913410 26 H 2.906830 2.452821 3.488498 3.995177 3.746247 6 7 8 9 10 6 C 0.000000 7 O 1.420793 0.000000 8 H 1.939461 0.977561 0.000000 9 H 1.098631 2.026503 2.809954 0.000000 10 H 1.099775 2.088360 2.228484 1.770487 0.000000 11 H 2.207920 2.834016 3.303051 2.504279 3.088412 12 H 2.716888 3.946272 3.959048 3.267387 2.351038 13 H 4.661756 5.713291 5.668579 5.202626 4.616745 14 H 4.192025 4.815616 5.053334 4.557068 4.846471 15 H 6.455344 7.246460 7.384241 6.799930 6.885767 16 H 6.374352 7.120397 7.027273 6.961090 6.592930 17 H 6.436428 6.926337 6.902205 6.987794 6.915414 18 C 4.202382 4.359560 4.139779 5.023565 4.671456 19 C 4.919547 5.151961 4.709608 5.861444 5.084492 20 O 4.355200 4.540155 3.921293 5.400912 4.278475 21 C 3.250241 3.206726 2.563391 4.327198 3.311308 22 O 3.142691 2.880880 2.012158 4.228756 2.967796 23 C 3.062037 3.007017 2.746227 3.970598 3.575515 24 H 2.960650 2.510544 2.412851 3.740589 3.696973 25 O 6.067234 6.349703 5.892516 6.986662 6.179199 26 H 4.975792 5.033838 4.906789 5.687177 5.578790 11 12 13 14 15 11 H 0.000000 12 H 3.075596 0.000000 13 H 3.826502 2.408671 0.000000 14 H 2.138992 3.808371 3.063107 0.000000 15 H 4.591734 5.148055 3.184620 2.547821 0.000000 16 H 4.884244 4.694734 2.466379 3.102165 1.779122 17 H 4.586298 5.464781 3.688124 2.566201 1.764859 18 C 2.934182 3.990862 3.532540 2.359164 3.967224 19 C 4.089047 4.089458 3.363962 3.453064 4.369376 20 O 4.209596 3.599858 3.636027 4.236344 5.454673 21 C 3.411033 3.370256 4.113933 4.072311 5.868883 22 O 4.020984 3.677381 4.950146 5.091560 6.987527 23 C 2.363260 3.576936 4.012273 2.922069 5.033639 24 H 2.334333 4.235144 4.922078 3.328221 5.674740 25 O 5.130211 4.920099 3.689045 4.112351 4.339047 26 H 3.381071 4.924870 4.206190 2.376044 3.776859 16 17 18 19 20 16 H 0.000000 17 H 1.763726 0.000000 18 C 3.423216 2.929152 0.000000 19 C 3.208679 3.281529 1.479789 0.000000 20 O 4.273519 4.603654 2.331066 1.414405 0.000000 21 C 5.042518 5.101629 2.320278 2.278464 1.382952 22 O 6.166372 6.303307 3.504977 3.425963 2.267730 23 C 4.597826 4.245792 1.402279 2.318066 2.317237 24 H 5.482810 4.897699 2.223490 3.322372 3.298265 25 O 2.890027 3.129529 2.445004 1.199258 2.280120 26 H 3.514437 2.473085 1.082963 2.216174 3.306015 21 22 23 24 25 21 C 0.000000 22 O 1.211759 0.000000 23 C 1.475947 2.438780 0.000000 24 H 2.220327 2.814767 1.080741 0.000000 25 O 3.404243 4.481145 3.493410 4.462676 0.000000 26 H 3.311276 4.460715 2.208991 2.668807 2.823493 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.172111 -1.434647 -0.348227 2 6 0 -1.668086 -1.460466 -0.268462 3 6 0 -1.003195 -1.520165 0.960129 4 6 0 0.385883 -1.459516 1.079472 5 6 0 1.245663 -1.345844 -0.014511 6 6 0 2.743150 -1.176743 0.179341 7 8 0 3.355013 -0.309695 -0.765383 8 1 0 3.162647 0.602048 -0.469837 9 1 0 3.222010 -2.157731 0.055462 10 1 0 2.938561 -0.845439 1.209660 11 1 0 0.957333 -1.808650 -0.954883 12 1 0 0.800224 -1.300570 2.074384 13 1 0 -1.597118 -1.404121 1.865268 14 1 0 -1.172390 -1.910625 -1.125666 15 1 0 -3.554930 -2.463542 -0.412099 16 1 0 -3.617867 -0.952655 0.525202 17 1 0 -3.529844 -0.902803 -1.235621 18 6 0 -0.929181 0.435434 -1.075605 19 6 0 -1.467035 1.357674 -0.050929 20 8 0 -0.371421 1.819995 0.714860 21 6 0 0.805180 1.431353 0.100757 22 8 0 1.884150 1.831223 0.480612 23 6 0 0.469227 0.503277 -0.996617 24 1 0 1.169187 0.354445 -1.806497 25 8 0 -2.585534 1.724369 0.178662 26 1 0 -1.492446 0.280366 -1.987469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0763861 0.5995089 0.4513151 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.4118571648 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 0.004061 -0.000993 -0.004158 Ang= 0.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106426618 A.U. after 13 cycles NFock= 13 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 -0.000566409 0.001031046 -0.000441795 2 6 -0.002885830 -0.000488486 -0.000365562 3 6 0.002049461 -0.000825877 0.001731730 4 6 0.000842163 0.000874985 -0.001402013 5 6 -0.002194865 -0.000746348 -0.000012100 6 6 -0.000489144 -0.003614319 0.000071032 7 8 0.000207838 0.002371015 0.000120411 8 1 0.001687329 0.000951285 -0.000954480 9 1 -0.000520741 -0.000385783 -0.000070710 10 1 -0.000253875 -0.000006384 0.000265773 11 1 0.000101819 0.000152215 0.000133118 12 1 -0.000172845 -0.000022275 0.000165580 13 1 0.000171190 -0.000108981 0.000017192 14 1 -0.000122404 -0.000151650 0.000188213 15 1 0.000404038 -0.000666457 -0.000151709 16 1 0.000480044 -0.000347965 0.000228764 17 1 -0.000304280 0.000179567 0.000571921 18 6 -0.000221587 0.000373823 -0.002386812 19 6 -0.000192521 -0.001282216 0.002435843 20 8 0.000670183 0.000118251 -0.001834718 21 6 -0.001197565 0.000796568 -0.000128143 22 8 -0.000257655 -0.000159552 -0.000596868 23 6 0.001754693 0.001541954 0.002328281 24 1 0.000005008 0.000235555 -0.000133685 25 8 0.000817573 0.000269936 -0.000121340 26 1 0.000188382 -0.000089908 0.000342076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614319 RMS 0.001041610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004091504 RMS 0.000958917 Search for a saddle point. Step number 62 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06557 0.00013 0.00213 0.00526 0.01127 Eigenvalues --- 0.01472 0.01681 0.02071 0.02154 0.02273 Eigenvalues --- 0.02475 0.03306 0.03598 0.04223 0.04874 Eigenvalues --- 0.05461 0.05888 0.06067 0.06567 0.06978 Eigenvalues --- 0.07165 0.07264 0.07674 0.09116 0.09503 Eigenvalues --- 0.11877 0.12738 0.13741 0.14173 0.15187 Eigenvalues --- 0.15704 0.15870 0.16034 0.16043 0.16227 Eigenvalues --- 0.17264 0.18651 0.20609 0.21777 0.22538 Eigenvalues --- 0.24605 0.24881 0.25906 0.27375 0.28627 Eigenvalues --- 0.32202 0.32564 0.33421 0.33764 0.34215 Eigenvalues --- 0.34362 0.34438 0.34494 0.34927 0.34957 Eigenvalues --- 0.34992 0.35289 0.35562 0.35781 0.35996 Eigenvalues --- 0.40631 0.42604 0.44383 0.44512 0.46218 Eigenvalues --- 0.48520 0.50547 0.53721 0.56610 0.73589 Eigenvalues --- 1.03253 1.03488 Eigenvectors required to have negative eigenvalues: R13 D50 D48 D45 D44 1 -0.53148 -0.24480 0.22269 0.21027 0.20410 D16 D9 D61 D58 D19 1 -0.20155 0.19455 -0.17929 -0.17720 -0.16103 RFO step: Lambda0=1.995028794D-04 Lambda=-7.91806145D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07091550 RMS(Int)= 0.01541245 Iteration 2 RMS(Cart)= 0.02007812 RMS(Int)= 0.00064190 Iteration 3 RMS(Cart)= 0.00067507 RMS(Int)= 0.00009693 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00009692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84661 -0.00021 0.00000 -0.00176 -0.00176 2.84484 R2 2.07806 -0.00054 0.00000 0.00049 0.00049 2.07855 R3 2.06482 0.00047 0.00000 0.00050 0.00050 2.06531 R4 2.06862 -0.00003 0.00000 -0.00091 -0.00091 2.06772 R5 2.64229 0.00248 0.00000 0.00227 0.00227 2.64456 R6 2.05551 0.00009 0.00000 0.00102 0.00102 2.05653 R7 2.63714 -0.00184 0.00000 0.00390 0.00390 2.64104 R8 2.05753 0.00016 0.00000 0.00077 0.00077 2.05830 R9 2.63814 -0.00038 0.00000 -0.00648 -0.00648 2.63167 R10 2.05867 -0.00007 0.00000 -0.00039 -0.00039 2.05828 R11 2.87129 -0.00044 0.00000 -0.00361 -0.00361 2.86768 R12 2.05418 -0.00004 0.00000 -0.00126 -0.00126 2.05292 R13 4.21991 -0.00216 0.00000 0.09991 0.09991 4.31982 R14 2.68491 -0.00349 0.00000 -0.00709 -0.00709 2.67782 R15 2.07611 -0.00037 0.00000 -0.00108 -0.00108 2.07503 R16 2.07827 -0.00016 0.00000 -0.00005 -0.00005 2.07822 R17 1.84732 -0.00041 0.00000 -0.00033 -0.00033 1.84699 R18 2.79640 0.00052 0.00000 0.00775 0.00772 2.80412 R19 2.64992 0.00151 0.00000 -0.00424 -0.00416 2.64576 R20 2.04650 -0.00036 0.00000 -0.00107 -0.00107 2.04543 R21 2.67284 -0.00170 0.00000 -0.00691 -0.00701 2.66583 R22 2.26627 0.00019 0.00000 -0.00071 -0.00071 2.26556 R23 2.61340 0.00053 0.00000 0.00455 0.00452 2.61792 R24 2.28989 -0.00054 0.00000 0.00014 0.00014 2.29004 R25 2.78914 -0.00082 0.00000 -0.00860 -0.00852 2.78062 R26 2.04230 -0.00003 0.00000 -0.00096 -0.00096 2.04134 A1 1.91200 0.00078 0.00000 -0.00089 -0.00091 1.91110 A2 1.95256 -0.00060 0.00000 0.00059 0.00059 1.95315 A3 1.95794 -0.00082 0.00000 -0.00753 -0.00754 1.95039 A4 1.89351 -0.00013 0.00000 -0.00151 -0.00151 1.89200 A5 1.86893 0.00018 0.00000 -0.00296 -0.00299 1.86594 A6 1.87588 0.00063 0.00000 0.01245 0.01245 1.88833 A7 2.12004 0.00015 0.00000 0.00107 0.00107 2.12111 A8 2.00465 0.00025 0.00000 -0.00089 -0.00089 2.00377 A9 2.04663 -0.00032 0.00000 0.00113 0.00112 2.04775 A10 2.14911 -0.00302 0.00000 -0.00287 -0.00287 2.14624 A11 2.05614 0.00158 0.00000 0.00297 0.00297 2.05912 A12 2.05697 0.00130 0.00000 0.00016 0.00016 2.05712 A13 2.15262 -0.00409 0.00000 -0.00071 -0.00072 2.15191 A14 2.05220 0.00207 0.00000 0.00038 0.00037 2.05257 A15 2.05957 0.00179 0.00000 -0.00119 -0.00120 2.05837 A16 2.11304 0.00081 0.00000 0.00848 0.00823 2.12127 A17 2.07132 -0.00040 0.00000 0.00818 0.00767 2.07899 A18 1.77004 -0.00264 0.00000 -0.01344 -0.01333 1.75671 A19 2.00333 -0.00008 0.00000 0.00340 0.00305 2.00638 A20 1.88245 0.00179 0.00000 -0.00393 -0.00387 1.87857 A21 1.45036 0.00008 0.00000 -0.02706 -0.02701 1.42336 A22 1.99053 -0.00020 0.00000 -0.00214 -0.00215 1.98838 A23 1.89211 0.00007 0.00000 -0.00160 -0.00162 1.89049 A24 1.90516 0.00045 0.00000 0.00728 0.00728 1.91244 A25 1.85691 -0.00027 0.00000 -0.00700 -0.00702 1.84989 A26 1.94183 -0.00008 0.00000 0.00245 0.00244 1.94427 A27 1.87253 0.00004 0.00000 0.00062 0.00062 1.87315 A28 1.85813 -0.00391 0.00000 -0.01806 -0.01806 1.84007 A29 1.86848 -0.00063 0.00000 -0.00224 -0.00210 1.86638 A30 2.07515 0.00043 0.00000 0.00464 0.00455 2.07970 A31 2.18100 0.00024 0.00000 0.00350 0.00341 2.18441 A32 1.87242 0.00078 0.00000 0.00201 0.00195 1.87437 A33 2.29444 -0.00004 0.00000 0.00074 0.00071 2.29515 A34 2.11630 -0.00074 0.00000 -0.00264 -0.00267 2.11363 A35 1.90366 -0.00038 0.00000 -0.00342 -0.00345 1.90022 A36 2.12424 -0.00055 0.00000 -0.00527 -0.00534 2.11890 A37 1.88936 0.00069 0.00000 0.00339 0.00353 1.89290 A38 2.26952 -0.00014 0.00000 0.00189 0.00182 2.27134 A39 1.90864 -0.00053 0.00000 -0.00620 -0.00626 1.90237 A40 1.68560 0.00041 0.00000 -0.02930 -0.02933 1.65626 A41 1.56114 0.00023 0.00000 -0.01011 -0.00991 1.55123 A42 1.87475 -0.00048 0.00000 0.00141 0.00115 1.87589 A43 2.21056 0.00032 0.00000 0.01044 0.01013 2.22069 A44 2.09017 0.00012 0.00000 0.00998 0.00943 2.09960 D1 -1.57321 0.00029 0.00000 0.25886 0.25887 -1.31434 D2 1.06401 0.00036 0.00000 0.26188 0.26189 1.32590 D3 0.52721 0.00027 0.00000 0.25674 0.25674 0.78395 D4 -3.11876 0.00033 0.00000 0.25976 0.25977 -2.85899 D5 2.63694 0.00007 0.00000 0.26789 0.26788 2.90482 D6 -1.00903 0.00013 0.00000 0.27092 0.27090 -0.73812 D7 -3.06771 0.00068 0.00000 -0.01784 -0.01784 -3.08554 D8 -0.14968 0.00015 0.00000 -0.01641 -0.01641 -0.16609 D9 0.58975 0.00045 0.00000 -0.02038 -0.02038 0.56936 D10 -2.77541 -0.00008 0.00000 -0.01896 -0.01896 -2.79437 D11 -0.01052 0.00026 0.00000 0.01021 0.01021 -0.00031 D12 2.91955 -0.00077 0.00000 0.00162 0.00162 2.92118 D13 -2.92845 0.00075 0.00000 0.00845 0.00845 -2.92000 D14 0.00163 -0.00028 0.00000 -0.00014 -0.00014 0.00149 D15 3.05881 -0.00125 0.00000 -0.02195 -0.02202 3.03679 D16 -0.56202 -0.00050 0.00000 0.02614 0.02624 -0.53578 D17 0.97952 -0.00192 0.00000 -0.01087 -0.01090 0.96862 D18 0.12957 -0.00024 0.00000 -0.01351 -0.01358 0.11599 D19 2.79193 0.00051 0.00000 0.03458 0.03467 2.82660 D20 -1.94972 -0.00091 0.00000 -0.00243 -0.00246 -1.95218 D21 -2.49789 0.00056 0.00000 0.00773 0.00774 -2.49015 D22 1.72038 0.00098 0.00000 0.01896 0.01896 1.73934 D23 -0.31406 0.00065 0.00000 0.01514 0.01515 -0.29892 D24 1.10552 -0.00008 0.00000 -0.03977 -0.03977 1.06575 D25 -0.95940 0.00034 0.00000 -0.02854 -0.02854 -0.98794 D26 -2.99384 0.00002 0.00000 -0.03236 -0.03236 -3.02620 D27 -0.47499 -0.00097 0.00000 -0.00796 -0.00797 -0.48296 D28 -2.53991 -0.00055 0.00000 0.00327 0.00326 -2.53665 D29 1.70884 -0.00088 0.00000 -0.00056 -0.00056 1.70828 D30 -0.80713 0.00075 0.00000 0.03241 0.03223 -0.77491 D31 1.13175 0.00026 0.00000 0.02001 0.01995 1.15170 D32 -3.05873 0.00044 0.00000 0.02716 0.02716 -3.03157 D33 -3.04435 0.00039 0.00000 0.03215 0.03207 -3.01228 D34 -1.10546 -0.00010 0.00000 0.01975 0.01979 -1.08567 D35 0.98725 0.00008 0.00000 0.02691 0.02700 1.01424 D36 1.25149 0.00043 0.00000 0.03671 0.03668 1.28816 D37 -3.09281 -0.00005 0.00000 0.02431 0.02440 -3.06841 D38 -1.00011 0.00013 0.00000 0.03146 0.03161 -0.96850 D39 1.37886 0.00015 0.00000 -0.00578 -0.00579 1.37307 D40 -2.81940 -0.00006 0.00000 -0.01379 -0.01378 -2.83318 D41 -0.78537 -0.00022 0.00000 -0.01585 -0.01585 -0.80122 D42 -0.12341 -0.00000 0.00000 0.01057 0.01056 -0.11285 D43 3.01063 0.00056 0.00000 0.02713 0.02715 3.03778 D44 -2.71781 -0.00011 0.00000 0.00055 0.00053 -2.71728 D45 0.41623 0.00045 0.00000 0.01712 0.01712 0.43334 D46 1.84091 -0.00015 0.00000 -0.04527 -0.04526 1.79565 D47 0.03039 -0.00020 0.00000 -0.01007 -0.01004 0.02035 D48 -2.62016 -0.00011 0.00000 -0.05861 -0.05866 -2.67882 D49 -1.89002 0.00001 0.00000 -0.03419 -0.03417 -1.92420 D50 2.58264 -0.00004 0.00000 0.00100 0.00105 2.58369 D51 -0.06791 0.00005 0.00000 -0.04753 -0.04757 -0.11548 D52 0.17329 0.00011 0.00000 -0.00768 -0.00769 0.16560 D53 -2.96168 -0.00038 0.00000 -0.02222 -0.02221 -2.98389 D54 2.99639 -0.00005 0.00000 -0.00014 -0.00012 2.99627 D55 -0.15540 -0.00023 0.00000 0.00117 0.00118 -0.15422 D56 -1.89144 0.00075 0.00000 0.02339 0.02330 -1.86814 D57 0.07548 0.00022 0.00000 0.00568 0.00568 0.08116 D58 2.76619 0.00022 0.00000 0.05063 0.05074 2.81693 D59 1.23883 0.00055 0.00000 0.02479 0.02470 1.26353 D60 -3.07744 0.00002 0.00000 0.00708 0.00708 -3.07036 D61 -0.38673 0.00002 0.00000 0.05203 0.05214 -0.33459 Item Value Threshold Converged? Maximum Force 0.004092 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.520728 0.001800 NO RMS Displacement 0.086653 0.001200 NO Predicted change in Energy=-4.770895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051916 -0.038901 0.017615 2 6 0 0.064965 -0.032378 1.522971 3 6 0 1.259208 -0.137112 2.244950 4 6 0 1.301295 -0.199743 3.640492 5 6 0 0.163048 -0.163639 4.442037 6 6 0 0.242668 -0.368830 5.943501 7 8 0 -0.843506 -1.102765 6.481620 8 1 0 -0.650350 -2.039204 6.278995 9 1 0 0.212215 0.615861 6.428465 10 1 0 1.206491 -0.831303 6.201582 11 1 0 -0.706527 0.390852 4.100646 12 1 0 2.243162 -0.489438 4.104503 13 1 0 2.167944 -0.382113 1.696728 14 1 0 -0.750843 0.520782 1.984270 15 1 0 0.401333 0.934531 -0.356768 16 1 0 0.698715 -0.818647 -0.392403 17 1 0 -0.957012 -0.188699 -0.378457 18 6 0 -0.973413 -1.840625 2.169220 19 6 0 0.007199 -2.860995 1.722975 20 8 0 0.613894 -3.396544 2.878471 21 6 0 -0.067941 -2.940629 3.994906 22 8 0 0.167526 -3.377245 5.100558 23 6 0 -1.025724 -1.908941 3.566651 24 1 0 -1.854360 -1.636444 4.203839 25 8 0 0.319187 -3.237800 0.628443 26 1 0 -1.808056 -1.594329 1.525567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505427 0.000000 3 C 2.535394 1.399443 0.000000 4 C 3.835629 2.457726 1.397580 0.000000 5 C 4.427575 2.923662 2.455496 1.392618 0.000000 6 C 5.938128 4.436875 3.842698 2.540302 1.517510 7 O 6.611879 5.153566 4.827345 3.672551 2.460692 8 H 6.610542 5.211409 4.851586 3.762211 2.748412 9 H 6.446193 4.950330 4.377780 3.102274 2.134463 10 H 6.340536 4.881677 4.017415 2.639515 2.151870 11 H 4.175053 2.723735 2.754355 2.142871 1.086356 12 H 4.659098 3.408483 2.133128 1.089194 2.132357 13 H 2.723011 2.138932 1.089208 2.136014 3.406473 14 H 2.196679 1.088268 2.130982 2.733770 2.710028 15 H 1.099921 2.140439 2.941650 4.251423 4.928620 16 H 1.092917 2.165298 2.781056 4.124365 4.907931 17 H 1.094189 2.164325 3.434612 4.609991 4.948972 18 C 2.987794 2.183031 2.809322 3.167244 3.044589 19 C 3.297645 2.836267 3.042947 3.526162 3.833186 20 O 4.446806 3.668285 3.382555 3.357489 3.619347 21 C 4.924757 3.819169 3.561373 3.084294 2.822225 22 O 6.082287 4.898753 4.454743 3.676105 3.280386 23 C 4.153795 2.981228 3.179180 2.888222 2.285948 24 H 4.869343 3.666591 3.972348 3.512781 2.509149 25 O 3.267644 3.337595 3.620912 4.389392 4.900851 26 H 2.855306 2.438832 3.471182 4.010715 3.799726 6 7 8 9 10 6 C 0.000000 7 O 1.417041 0.000000 8 H 1.923586 0.977386 0.000000 9 H 1.098059 2.017684 2.795662 0.000000 10 H 1.099747 2.086767 2.216500 1.770408 0.000000 11 H 2.207759 2.814017 3.263974 2.512659 3.093094 12 H 2.720007 3.943903 3.937334 3.278297 2.364170 13 H 4.662826 5.699417 5.629023 5.216336 4.628161 14 H 4.177796 4.782326 5.000829 4.548339 4.842005 15 H 6.435629 7.243187 7.347278 6.795344 6.839475 16 H 6.368202 7.050628 6.915005 6.987041 6.613520 17 H 6.437300 6.921636 6.916652 6.953315 6.956335 18 C 4.229685 4.376998 4.127234 5.057787 4.693683 19 C 4.907053 5.143906 4.676006 5.854246 5.061213 20 O 4.324265 4.513104 3.873531 5.372448 4.239658 21 C 3.241551 3.187944 2.523654 4.318486 3.307998 22 O 3.125182 2.846537 1.961629 4.208352 2.962013 23 C 3.103252 3.029879 2.741293 4.012119 3.617589 24 H 3.005128 2.548514 2.432721 3.780552 3.742732 25 O 6.040421 6.337973 5.857079 6.964366 6.135016 26 H 5.022495 5.072913 4.912563 5.744984 5.615587 11 12 13 14 15 11 H 0.000000 12 H 3.078245 0.000000 13 H 3.826079 2.411339 0.000000 14 H 2.120824 3.805259 3.068749 0.000000 15 H 4.625093 5.032193 3.011862 2.641810 0.000000 16 H 4.860565 4.766116 2.591074 3.089315 1.778577 17 H 4.523382 5.516202 3.756215 2.475550 1.762731 18 C 2.963297 3.989660 3.495516 2.379073 3.996503 19 C 4.091116 4.036768 3.288520 3.475532 4.345882 20 O 4.193041 3.550906 3.591432 4.243530 5.410191 21 C 3.393779 3.370689 4.102049 4.060835 5.845866 22 O 3.995290 3.693213 4.955658 5.074374 6.959058 23 C 2.382454 3.604149 4.003415 2.912566 5.051242 24 H 2.331973 4.256193 4.902844 3.286010 5.700632 25 O 5.125954 4.830959 3.565681 4.136444 4.287859 26 H 3.432978 4.927886 4.160209 2.408693 3.849639 16 17 18 19 20 16 H 0.000000 17 H 1.771570 0.000000 18 C 3.225270 3.036410 0.000000 19 C 3.020630 3.533678 1.483876 0.000000 20 O 4.165498 4.833797 2.333123 1.410696 0.000000 21 C 4.933463 5.243078 2.315819 2.274568 1.385346 22 O 6.082862 6.438246 3.500813 3.420568 2.266558 23 C 4.453823 4.304396 1.400078 2.317861 2.318383 24 H 5.320943 4.888623 2.226530 3.334608 3.308599 25 O 2.653012 3.455365 2.448858 1.198882 2.274792 26 H 3.250261 2.515030 1.082395 2.222288 3.308197 21 22 23 24 25 21 C 0.000000 22 O 1.211835 0.000000 23 C 1.471439 2.435700 0.000000 24 H 2.221676 2.814696 1.080232 0.000000 25 O 3.401654 4.476858 3.493954 4.480190 0.000000 26 H 3.307289 4.456711 2.208404 2.679003 2.833901 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.167676 -1.431679 -0.388958 2 6 0 -1.666352 -1.454389 -0.280236 3 6 0 -1.022931 -1.484101 0.962168 4 6 0 0.367135 -1.440050 1.100033 5 6 0 1.240610 -1.363059 0.018137 6 6 0 2.734369 -1.182288 0.215219 7 8 0 3.343894 -0.342573 -0.749853 8 1 0 3.131977 0.570032 -0.471417 9 1 0 3.217350 -2.162920 0.111177 10 1 0 2.930860 -0.827273 1.237373 11 1 0 0.954607 -1.818748 -0.925642 12 1 0 0.770030 -1.256530 2.095191 13 1 0 -1.628127 -1.331526 1.854822 14 1 0 -1.154833 -1.922373 -1.119083 15 1 0 -3.566805 -2.432956 -0.169948 16 1 0 -3.616400 -0.720971 0.309617 17 1 0 -3.497120 -1.171763 -1.399482 18 6 0 -0.948818 0.447381 -1.076502 19 6 0 -1.454597 1.362276 -0.023390 20 8 0 -0.339231 1.819002 0.709702 21 6 0 0.817658 1.427034 0.056132 22 8 0 1.907034 1.825276 0.407142 23 6 0 0.449264 0.507084 -1.031575 24 1 0 1.137970 0.317792 -1.841979 25 8 0 -2.565909 1.714617 0.256178 26 1 0 -1.537791 0.297404 -1.972156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0788487 0.6007534 0.4534187 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 937.2971290069 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004376 -0.000709 0.002645 Ang= 0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106623214 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 -0.000011501 0.002213435 -0.000909607 2 6 0.000130003 0.000044445 0.000419474 3 6 0.000167097 0.000405154 0.000121374 4 6 -0.000103726 -0.000425177 -0.000915029 5 6 -0.000402815 -0.000282198 0.000364155 6 6 -0.000419940 0.000124484 0.000397940 7 8 -0.000003365 0.000491517 -0.000243350 8 1 -0.000330237 -0.000715279 0.000185368 9 1 0.000504621 0.000558410 -0.000118559 10 1 -0.000013149 -0.000035180 -0.000218582 11 1 0.000036932 0.000140362 0.000271561 12 1 0.000036188 0.000107026 0.000140516 13 1 -0.000082658 0.000171827 -0.000017674 14 1 0.000268233 -0.000740140 0.000511412 15 1 0.000106014 -0.000879412 -0.000223741 16 1 0.000267561 -0.000417722 0.000072227 17 1 -0.000218430 -0.000718019 0.000135672 18 6 -0.000150270 -0.000193662 -0.000718927 19 6 0.000410555 0.000067257 0.003272538 20 8 -0.000903571 0.000822266 -0.001449069 21 6 -0.000816378 0.000682990 0.000276097 22 8 0.000419442 -0.000924669 0.000401818 23 6 0.001175530 -0.000229764 0.000204491 24 1 -0.000097606 -0.000059507 -0.000095330 25 8 0.000128500 -0.000191246 -0.001776242 26 1 -0.000097031 -0.000017199 -0.000088534 ------------------------------------------------------------------- Cartesian Forces: Max 0.003272538 RMS 0.000663694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001716254 RMS 0.000449775 Search for a saddle point. Step number 63 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06554 0.00076 0.00236 0.00534 0.01125 Eigenvalues --- 0.01471 0.01679 0.02073 0.02154 0.02277 Eigenvalues --- 0.02479 0.03307 0.03596 0.04223 0.04874 Eigenvalues --- 0.05463 0.05886 0.06069 0.06563 0.06978 Eigenvalues --- 0.07164 0.07272 0.07665 0.09123 0.09501 Eigenvalues --- 0.11872 0.12739 0.13756 0.14171 0.15195 Eigenvalues --- 0.15705 0.15870 0.16033 0.16047 0.16225 Eigenvalues --- 0.17253 0.18643 0.20603 0.21787 0.22541 Eigenvalues --- 0.24606 0.24881 0.25907 0.27377 0.28630 Eigenvalues --- 0.32203 0.32569 0.33422 0.33765 0.34215 Eigenvalues --- 0.34363 0.34439 0.34494 0.34927 0.34957 Eigenvalues --- 0.34992 0.35291 0.35562 0.35780 0.35997 Eigenvalues --- 0.40646 0.42605 0.44387 0.44511 0.46218 Eigenvalues --- 0.48512 0.50564 0.53722 0.56589 0.73599 Eigenvalues --- 1.03257 1.03501 Eigenvectors required to have negative eigenvalues: R13 D50 D48 D45 D44 1 0.53087 0.24522 -0.22311 -0.21061 -0.20436 D16 D9 D61 D58 D19 1 0.20136 -0.19483 0.17987 0.17763 0.16054 RFO step: Lambda0=8.384966634D-07 Lambda=-2.33094720D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02774457 RMS(Int)= 0.00054680 Iteration 2 RMS(Cart)= 0.00069749 RMS(Int)= 0.00002246 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00002245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84484 0.00092 0.00000 0.00242 0.00242 2.84727 R2 2.07855 -0.00067 0.00000 -0.00134 -0.00134 2.07721 R3 2.06531 0.00043 0.00000 0.00048 0.00048 2.06579 R4 2.06772 0.00025 0.00000 0.00097 0.00097 2.06869 R5 2.64456 -0.00051 0.00000 -0.00510 -0.00510 2.63946 R6 2.05653 -0.00036 0.00000 -0.00142 -0.00142 2.05511 R7 2.64104 -0.00013 0.00000 0.00246 0.00246 2.64351 R8 2.05830 -0.00010 0.00000 -0.00021 -0.00021 2.05810 R9 2.63167 0.00085 0.00000 -0.00184 -0.00184 2.62982 R10 2.05828 0.00006 0.00000 0.00053 0.00053 2.05881 R11 2.86768 -0.00007 0.00000 -0.00221 -0.00221 2.86546 R12 2.05292 -0.00004 0.00000 0.00019 0.00019 2.05311 R13 4.31982 -0.00001 0.00000 0.00353 0.00353 4.32334 R14 2.67782 0.00035 0.00000 0.00077 0.00077 2.67859 R15 2.07503 0.00043 0.00000 0.00190 0.00190 2.07693 R16 2.07822 -0.00005 0.00000 -0.00052 -0.00052 2.07770 R17 1.84699 0.00058 0.00000 0.00021 0.00021 1.84721 R18 2.80412 -0.00081 0.00000 -0.00371 -0.00371 2.80041 R19 2.64576 0.00029 0.00000 -0.00354 -0.00355 2.64221 R20 2.04543 0.00012 0.00000 0.00038 0.00038 2.04581 R21 2.66583 -0.00148 0.00000 -0.00257 -0.00256 2.66327 R22 2.26556 0.00172 0.00000 0.00185 0.00185 2.26740 R23 2.61792 0.00035 0.00000 0.00140 0.00140 2.61933 R24 2.29004 0.00078 0.00000 0.00051 0.00051 2.29055 R25 2.78062 -0.00009 0.00000 -0.00019 -0.00019 2.78042 R26 2.04134 0.00000 0.00000 0.00029 0.00029 2.04163 A1 1.91110 0.00100 0.00000 0.00911 0.00911 1.92020 A2 1.95315 -0.00064 0.00000 -0.00626 -0.00627 1.94688 A3 1.95039 -0.00036 0.00000 -0.00171 -0.00173 1.94866 A4 1.89200 -0.00024 0.00000 -0.00218 -0.00217 1.88983 A5 1.86594 0.00026 0.00000 0.00296 0.00294 1.86888 A6 1.88833 0.00001 0.00000 -0.00163 -0.00166 1.88667 A7 2.12111 0.00008 0.00000 0.00463 0.00452 2.12563 A8 2.00377 0.00063 0.00000 0.00831 0.00821 2.01198 A9 2.04775 -0.00049 0.00000 -0.00094 -0.00109 2.04667 A10 2.14624 -0.00012 0.00000 0.00176 0.00176 2.14799 A11 2.05912 -0.00013 0.00000 -0.00058 -0.00058 2.05853 A12 2.05712 0.00018 0.00000 -0.00143 -0.00143 2.05570 A13 2.15191 0.00106 0.00000 0.00543 0.00542 2.15733 A14 2.05257 -0.00053 0.00000 -0.00201 -0.00202 2.05055 A15 2.05837 -0.00048 0.00000 -0.00194 -0.00195 2.05642 A16 2.12127 -0.00013 0.00000 -0.00064 -0.00064 2.12063 A17 2.07899 0.00022 0.00000 0.00286 0.00284 2.08183 A18 1.75671 -0.00010 0.00000 0.00270 0.00270 1.75941 A19 2.00638 -0.00023 0.00000 -0.00517 -0.00517 2.00121 A20 1.87857 0.00062 0.00000 0.00097 0.00098 1.87955 A21 1.42336 -0.00016 0.00000 0.00358 0.00358 1.42694 A22 1.98838 0.00001 0.00000 -0.00487 -0.00487 1.98350 A23 1.89049 -0.00037 0.00000 -0.00127 -0.00126 1.88923 A24 1.91244 -0.00015 0.00000 -0.00080 -0.00080 1.91164 A25 1.84989 0.00024 0.00000 0.00692 0.00691 1.85681 A26 1.94427 0.00024 0.00000 0.00098 0.00097 1.94523 A27 1.87315 0.00003 0.00000 -0.00056 -0.00057 1.87258 A28 1.84007 0.00104 0.00000 0.00528 0.00528 1.84535 A29 1.86638 -0.00001 0.00000 0.00094 0.00090 1.86728 A30 2.07970 -0.00005 0.00000 0.00082 0.00084 2.08054 A31 2.18441 0.00009 0.00000 0.00130 0.00131 2.18571 A32 1.87437 0.00013 0.00000 0.00040 0.00038 1.87475 A33 2.29515 -0.00065 0.00000 -0.00280 -0.00279 2.29236 A34 2.11363 0.00052 0.00000 0.00242 0.00243 2.11606 A35 1.90022 0.00061 0.00000 0.00114 0.00113 1.90134 A36 2.11890 -0.00044 0.00000 -0.00062 -0.00061 2.11829 A37 1.89290 -0.00071 0.00000 -0.00334 -0.00336 1.88954 A38 2.27134 0.00116 0.00000 0.00399 0.00400 2.27535 A39 1.90237 -0.00046 0.00000 0.00174 0.00174 1.90412 A40 1.65626 0.00063 0.00000 -0.00126 -0.00125 1.65502 A41 1.55123 0.00010 0.00000 0.00801 0.00802 1.55925 A42 1.87589 0.00001 0.00000 0.00131 0.00128 1.87718 A43 2.22069 -0.00022 0.00000 -0.00571 -0.00572 2.21497 A44 2.09960 0.00012 0.00000 0.00036 0.00036 2.09996 D1 -1.31434 0.00002 0.00000 -0.01497 -0.01499 -1.32933 D2 1.32590 0.00036 0.00000 0.01003 0.01008 1.33598 D3 0.78395 -0.00002 0.00000 -0.01562 -0.01567 0.76828 D4 -2.85899 0.00033 0.00000 0.00937 0.00939 -2.84960 D5 2.90482 -0.00072 0.00000 -0.02344 -0.02347 2.88135 D6 -0.73812 -0.00038 0.00000 0.00156 0.00160 -0.73653 D7 -3.08554 0.00042 0.00000 0.01684 0.01681 -3.06873 D8 -0.16609 0.00005 0.00000 0.01531 0.01529 -0.15080 D9 0.56936 -0.00024 0.00000 -0.01131 -0.01128 0.55808 D10 -2.79437 -0.00061 0.00000 -0.01284 -0.01281 -2.80718 D11 -0.00031 -0.00094 0.00000 -0.01084 -0.01084 -0.01115 D12 2.92118 -0.00071 0.00000 -0.00325 -0.00325 2.91792 D13 -2.92000 -0.00053 0.00000 -0.00942 -0.00942 -2.92942 D14 0.00149 -0.00030 0.00000 -0.00183 -0.00183 -0.00034 D15 3.03679 0.00014 0.00000 0.00349 0.00349 3.04029 D16 -0.53578 -0.00030 0.00000 -0.00562 -0.00563 -0.54142 D17 0.96862 -0.00051 0.00000 0.00042 0.00042 0.96904 D18 0.11599 -0.00009 0.00000 -0.00412 -0.00411 0.11188 D19 2.82660 -0.00052 0.00000 -0.01323 -0.01324 2.81336 D20 -1.95218 -0.00073 0.00000 -0.00719 -0.00719 -1.95937 D21 -2.49015 -0.00047 0.00000 -0.05776 -0.05775 -2.54791 D22 1.73934 -0.00053 0.00000 -0.06260 -0.06259 1.67675 D23 -0.29892 -0.00027 0.00000 -0.06077 -0.06076 -0.35968 D24 1.06575 -0.00016 0.00000 -0.05080 -0.05081 1.01494 D25 -0.98794 -0.00021 0.00000 -0.05564 -0.05565 -1.04359 D26 -3.02620 0.00005 0.00000 -0.05381 -0.05382 -3.08002 D27 -0.48296 -0.00018 0.00000 -0.05376 -0.05375 -0.53671 D28 -2.53665 -0.00024 0.00000 -0.05860 -0.05860 -2.59524 D29 1.70828 0.00002 0.00000 -0.05677 -0.05676 1.65152 D30 -0.77491 -0.00044 0.00000 0.02001 0.02003 -0.75488 D31 1.15170 -0.00028 0.00000 0.02131 0.02130 1.17300 D32 -3.03157 -0.00013 0.00000 0.02235 0.02234 -3.00923 D33 -3.01228 -0.00053 0.00000 0.01878 0.01880 -2.99348 D34 -1.08567 -0.00037 0.00000 0.02008 0.02007 -1.06560 D35 1.01424 -0.00022 0.00000 0.02112 0.02111 1.03535 D36 1.28816 -0.00023 0.00000 0.02322 0.02324 1.31140 D37 -3.06841 -0.00007 0.00000 0.02452 0.02451 -3.04390 D38 -0.96850 0.00008 0.00000 0.02555 0.02554 -0.94295 D39 1.37307 0.00013 0.00000 0.03199 0.03199 1.40506 D40 -2.83318 -0.00016 0.00000 0.03224 0.03223 -2.80095 D41 -0.80122 0.00014 0.00000 0.03608 0.03608 -0.76514 D42 -0.11285 0.00022 0.00000 0.01325 0.01324 -0.09961 D43 3.03778 0.00009 0.00000 0.00939 0.00939 3.04717 D44 -2.71728 0.00014 0.00000 0.00801 0.00800 -2.70928 D45 0.43334 -0.00000 0.00000 0.00414 0.00415 0.43749 D46 1.79565 0.00028 0.00000 -0.01574 -0.01574 1.77991 D47 0.02035 -0.00025 0.00000 -0.01554 -0.01555 0.00480 D48 -2.67882 -0.00009 0.00000 -0.00636 -0.00639 -2.68521 D49 -1.92420 0.00032 0.00000 -0.01029 -0.01028 -1.93448 D50 2.58369 -0.00022 0.00000 -0.01010 -0.01010 2.57359 D51 -0.11548 -0.00005 0.00000 -0.00091 -0.00093 -0.11642 D52 0.16560 -0.00008 0.00000 -0.00534 -0.00533 0.16027 D53 -2.98389 0.00004 0.00000 -0.00199 -0.00198 -2.98587 D54 2.99627 -0.00007 0.00000 -0.00805 -0.00804 2.98822 D55 -0.15422 -0.00002 0.00000 -0.00400 -0.00400 -0.15822 D56 -1.86814 0.00036 0.00000 0.01084 0.01082 -1.85732 D57 0.08116 0.00011 0.00000 0.01251 0.01250 0.09366 D58 2.81693 -0.00014 0.00000 0.00223 0.00220 2.81912 D59 1.26353 0.00041 0.00000 0.01531 0.01532 1.27884 D60 -3.07036 0.00016 0.00000 0.01699 0.01700 -3.05336 D61 -0.33459 -0.00009 0.00000 0.00670 0.00669 -0.32790 Item Value Threshold Converged? Maximum Force 0.001716 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.148278 0.001800 NO RMS Displacement 0.027730 0.001200 NO Predicted change in Energy=-1.210020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045127 -0.035410 0.011531 2 6 0 0.064294 -0.022300 1.518060 3 6 0 1.256417 -0.117637 2.239616 4 6 0 1.299669 -0.193335 3.635781 5 6 0 0.167014 -0.168559 4.443957 6 6 0 0.257831 -0.383578 5.942224 7 8 0 -0.860148 -1.062947 6.487875 8 1 0 -0.708468 -2.011370 6.306245 9 1 0 0.290680 0.600887 6.429759 10 1 0 1.198568 -0.899130 6.183181 11 1 0 -0.706019 0.390126 4.118266 12 1 0 2.245816 -0.477931 4.094875 13 1 0 2.168581 -0.346453 1.690310 14 1 0 -0.761877 0.505821 1.988407 15 1 0 0.372207 0.939256 -0.377460 16 1 0 0.707976 -0.805487 -0.391747 17 1 0 -0.961945 -0.215509 -0.378015 18 6 0 -0.965092 -1.847201 2.167395 19 6 0 0.026916 -2.858344 1.731995 20 8 0 0.618201 -3.396258 2.892717 21 6 0 -0.078556 -2.945316 4.002862 22 8 0 0.138469 -3.392308 5.108438 23 6 0 -1.026823 -1.909951 3.562818 24 1 0 -1.864120 -1.635976 4.188197 25 8 0 0.353836 -3.228299 0.638414 26 1 0 -1.795524 -1.607089 1.515676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506709 0.000000 3 C 2.537390 1.396743 0.000000 4 C 3.838490 2.457671 1.398884 0.000000 5 C 4.436101 2.931351 2.459372 1.391643 0.000000 6 C 5.944710 4.443107 3.844113 2.537971 1.516338 7 O 6.619546 5.161066 4.839542 3.681777 2.456133 8 H 6.640463 5.242163 4.897394 3.803846 2.762342 9 H 6.454365 4.956249 4.359613 3.074925 2.133249 10 H 6.337642 4.880447 4.020669 2.645300 2.150054 11 H 4.196496 2.743090 2.763748 2.143829 1.086458 12 H 4.659673 3.406848 2.133239 1.089475 2.130490 13 H 2.724720 2.136064 1.089099 2.136190 3.408884 14 H 2.202777 1.087518 2.127279 2.729951 2.710601 15 H 1.099213 2.147649 2.957691 4.271891 4.951305 16 H 1.093169 2.162192 2.774526 4.116529 4.907377 17 H 1.094703 2.164623 3.432593 4.607162 4.952592 18 C 2.991802 2.193521 2.816329 3.165529 3.046677 19 C 3.305946 2.844346 3.046444 3.513769 3.822213 20 O 4.463737 3.685117 3.403412 3.357866 3.609426 21 C 4.941010 3.839098 3.589841 3.099622 2.822277 22 O 6.103765 4.924761 4.494821 3.708171 3.291641 23 C 4.156275 2.989113 3.190053 2.892172 2.287816 24 H 4.863289 3.667746 3.979959 3.520787 2.518776 25 O 3.268459 3.337070 3.613131 4.369189 4.886621 26 H 2.849671 2.443457 3.472305 4.009210 3.807330 6 7 8 9 10 6 C 0.000000 7 O 1.417446 0.000000 8 H 1.927680 0.977499 0.000000 9 H 1.099064 2.023889 2.799543 0.000000 10 H 1.099473 2.087579 2.211110 1.770625 0.000000 11 H 2.203281 2.783923 3.248761 2.526031 3.090875 12 H 2.715453 3.964304 3.996172 3.230804 2.373849 13 H 4.661664 5.718671 5.688252 5.185205 4.629500 14 H 4.178936 4.766121 4.998283 4.565362 4.838735 15 H 6.457660 7.256745 7.385524 6.816112 6.863275 16 H 6.363947 7.060772 6.951515 6.977462 6.593870 17 H 6.439061 6.918740 6.925944 6.970033 6.941501 18 C 4.229310 4.392337 4.150047 5.073249 4.659056 19 C 4.889153 5.160304 4.709768 5.839935 5.002434 20 O 4.301814 4.533765 3.915372 5.347440 4.171286 21 C 3.230601 3.213952 2.564101 4.312972 3.251417 22 O 3.124404 2.885482 2.014704 4.208879 2.914587 23 C 3.105112 3.049780 2.763698 4.032304 3.583354 24 H 3.024531 2.573877 2.441839 3.830316 3.728667 25 O 6.019306 6.354424 5.893531 6.943078 6.073140 26 H 5.030663 5.088594 4.928964 5.777164 5.590295 11 12 13 14 15 11 H 0.000000 12 H 3.076914 0.000000 13 H 3.834168 2.409395 0.000000 14 H 2.133730 3.801473 3.066401 0.000000 15 H 4.655713 5.051793 3.025835 2.659198 0.000000 16 H 4.875355 4.754158 2.584384 3.089519 1.776816 17 H 4.544098 5.510475 3.754371 2.481994 1.764495 18 C 2.979706 3.987482 3.507101 2.368554 4.003623 19 C 4.096833 4.021577 3.301221 3.464902 4.357842 20 O 4.194310 3.551190 3.626400 4.236580 5.436106 21 C 3.395910 3.391042 4.141451 4.054048 5.871994 22 O 4.000051 3.736551 5.008212 5.073522 6.993723 23 C 2.387843 3.611639 4.020127 2.895673 5.059748 24 H 2.334776 4.270990 4.915790 3.262102 5.698965 25 O 5.130853 4.805334 3.564382 4.124433 4.289621 26 H 3.456785 4.925414 4.163391 2.399227 3.842771 16 17 18 19 20 16 H 0.000000 17 H 1.771129 0.000000 18 C 3.230097 3.023498 0.000000 19 C 3.031227 3.523430 1.481911 0.000000 20 O 4.184239 4.828220 2.330769 1.409342 0.000000 21 C 4.950767 5.236822 2.315328 2.274979 1.386089 22 O 6.104754 6.434604 3.500706 3.420224 2.267064 23 C 4.457348 4.290164 1.398197 2.315540 2.316084 24 H 5.318014 4.866409 2.221826 3.332136 3.307383 25 O 2.656438 3.441121 2.446381 1.199859 2.275956 26 H 3.247820 2.493474 1.082594 2.221198 3.305062 21 22 23 24 25 21 C 0.000000 22 O 1.212105 0.000000 23 C 1.471336 2.438079 0.000000 24 H 2.221927 2.818139 1.080384 0.000000 25 O 3.403903 4.478214 3.492334 4.478368 0.000000 26 H 3.305288 4.453682 2.207582 2.673558 2.831547 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.180613 -1.417272 -0.406156 2 6 0 -1.679110 -1.454022 -0.286528 3 6 0 -1.040654 -1.493873 0.955115 4 6 0 0.349733 -1.443227 1.100492 5 6 0 1.233759 -1.361454 0.028819 6 6 0 2.723738 -1.178690 0.242926 7 8 0 3.349959 -0.394427 -0.758040 8 1 0 3.165193 0.535539 -0.520283 9 1 0 3.200712 -2.168141 0.205178 10 1 0 2.903096 -0.767529 1.246728 11 1 0 0.964896 -1.821344 -0.918073 12 1 0 0.744660 -1.265448 2.100184 13 1 0 -1.649774 -1.353489 1.846968 14 1 0 -1.156848 -1.899876 -1.129826 15 1 0 -3.598246 -2.415013 -0.210289 16 1 0 -3.622972 -0.714749 0.305039 17 1 0 -3.498597 -1.127589 -1.412807 18 6 0 -0.947255 0.458686 -1.072322 19 6 0 -1.442571 1.367090 -0.011414 20 8 0 -0.321437 1.823657 0.710286 21 6 0 0.830741 1.431842 0.046802 22 8 0 1.921964 1.837796 0.383896 23 6 0 0.449525 0.507409 -1.032515 24 1 0 1.129055 0.313215 -1.849679 25 8 0 -2.553352 1.716677 0.277749 26 1 0 -1.541988 0.315858 -1.965576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0741282 0.5995535 0.4521953 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.3859690529 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.000462 0.000370 0.002815 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106700630 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000030105 0.001153873 -0.000083072 2 6 -0.001085311 0.000309544 -0.000324036 3 6 0.000975787 -0.000202659 0.000762280 4 6 0.000529939 0.000080298 -0.000833131 5 6 -0.000453064 0.000594263 0.000269595 6 6 -0.000101124 -0.000490080 -0.000140172 7 8 0.000089567 -0.000158684 0.000039236 8 1 0.000330722 0.000309552 -0.000226216 9 1 -0.000142127 -0.000154455 0.000024991 10 1 -0.000065233 0.000010384 0.000109746 11 1 -0.000073412 -0.000134298 -0.000176015 12 1 -0.000060817 -0.000129572 -0.000051986 13 1 0.000017498 -0.000020241 0.000033795 14 1 0.000067115 0.000089726 -0.000007160 15 1 0.000022866 -0.000295757 0.000188305 16 1 0.000112225 -0.000360819 -0.000082839 17 1 0.000149319 -0.000341492 0.000155942 18 6 -0.000812921 -0.000329203 -0.000895397 19 6 0.000531397 -0.000712698 0.001740751 20 8 -0.000034859 0.000334649 -0.001601339 21 6 -0.000329707 0.000055227 0.000729928 22 8 -0.000334143 0.000652437 -0.000263367 23 6 0.000191820 -0.000517328 0.000990282 24 1 0.000132551 0.000146503 0.000174845 25 8 0.000182941 -0.000135193 -0.000580824 26 1 0.000189075 0.000246025 0.000045858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740751 RMS 0.000483282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001622086 RMS 0.000380430 Search for a saddle point. Step number 64 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06497 0.00084 0.00277 0.00582 0.01134 Eigenvalues --- 0.01462 0.01680 0.02087 0.02154 0.02276 Eigenvalues --- 0.02487 0.03305 0.03601 0.04222 0.04872 Eigenvalues --- 0.05464 0.05890 0.06077 0.06564 0.06976 Eigenvalues --- 0.07163 0.07254 0.07671 0.09143 0.09514 Eigenvalues --- 0.11876 0.12741 0.13766 0.14174 0.15218 Eigenvalues --- 0.15704 0.15870 0.16036 0.16050 0.16227 Eigenvalues --- 0.17260 0.18641 0.20602 0.21806 0.22564 Eigenvalues --- 0.24614 0.24881 0.25930 0.27384 0.28623 Eigenvalues --- 0.32204 0.32582 0.33422 0.33765 0.34217 Eigenvalues --- 0.34363 0.34438 0.34494 0.34927 0.34957 Eigenvalues --- 0.34992 0.35291 0.35562 0.35780 0.35998 Eigenvalues --- 0.40640 0.42609 0.44385 0.44517 0.46220 Eigenvalues --- 0.48514 0.50574 0.53722 0.56834 0.73615 Eigenvalues --- 1.03263 1.03502 Eigenvectors required to have negative eigenvalues: R13 D50 D48 D16 D45 1 0.54591 0.23717 -0.22705 0.20502 -0.20265 D44 D9 D61 D58 D19 1 -0.19627 -0.19233 0.18387 0.18085 0.15957 RFO step: Lambda0=1.182929220D-05 Lambda=-6.34728090D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01375365 RMS(Int)= 0.00016272 Iteration 2 RMS(Cart)= 0.00017293 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84727 -0.00018 0.00000 -0.00045 -0.00045 2.84682 R2 2.07721 -0.00032 0.00000 -0.00087 -0.00087 2.07635 R3 2.06579 0.00035 0.00000 0.00092 0.00092 2.06671 R4 2.06869 -0.00014 0.00000 -0.00029 -0.00029 2.06840 R5 2.63946 0.00076 0.00000 0.00252 0.00252 2.64198 R6 2.05511 -0.00001 0.00000 0.00015 0.00015 2.05526 R7 2.64351 -0.00064 0.00000 -0.00237 -0.00237 2.64114 R8 2.05810 0.00000 0.00000 -0.00003 -0.00003 2.05806 R9 2.62982 0.00071 0.00000 0.00261 0.00261 2.63243 R10 2.05881 -0.00004 0.00000 -0.00019 -0.00019 2.05862 R11 2.86546 -0.00011 0.00000 0.00137 0.00137 2.86684 R12 2.05311 0.00004 0.00000 0.00014 0.00014 2.05325 R13 4.32334 0.00022 0.00000 -0.01887 -0.01887 4.30447 R14 2.67859 -0.00047 0.00000 -0.00047 -0.00047 2.67812 R15 2.07693 -0.00013 0.00000 -0.00063 -0.00063 2.07630 R16 2.07770 -0.00004 0.00000 0.00005 0.00005 2.07775 R17 1.84721 -0.00021 0.00000 -0.00011 -0.00011 1.84710 R18 2.80041 0.00051 0.00000 0.00038 0.00038 2.80079 R19 2.64221 0.00063 0.00000 0.00299 0.00299 2.64520 R20 2.04581 -0.00012 0.00000 -0.00032 -0.00032 2.04549 R21 2.66327 -0.00108 0.00000 -0.00069 -0.00069 2.66258 R22 2.26740 0.00062 0.00000 0.00027 0.00027 2.26768 R23 2.61933 0.00065 0.00000 -0.00002 -0.00002 2.61931 R24 2.29055 -0.00054 0.00000 -0.00047 -0.00047 2.29008 R25 2.78042 -0.00074 0.00000 -0.00008 -0.00008 2.78035 R26 2.04163 0.00004 0.00000 0.00006 0.00006 2.04169 A1 1.92020 0.00001 0.00000 -0.00014 -0.00014 1.92006 A2 1.94688 -0.00011 0.00000 -0.00048 -0.00048 1.94640 A3 1.94866 -0.00014 0.00000 -0.00007 -0.00007 1.94859 A4 1.88983 0.00008 0.00000 0.00101 0.00101 1.89084 A5 1.86888 0.00027 0.00000 0.00257 0.00257 1.87145 A6 1.88667 -0.00009 0.00000 -0.00276 -0.00276 1.88391 A7 2.12563 -0.00045 0.00000 -0.00260 -0.00261 2.12302 A8 2.01198 0.00019 0.00000 -0.00053 -0.00054 2.01144 A9 2.04667 0.00018 0.00000 -0.00001 -0.00002 2.04665 A10 2.14799 0.00002 0.00000 -0.00148 -0.00148 2.14651 A11 2.05853 0.00009 0.00000 0.00069 0.00069 2.05922 A12 2.05570 -0.00006 0.00000 0.00094 0.00094 2.05664 A13 2.15733 0.00039 0.00000 -0.00163 -0.00163 2.15570 A14 2.05055 -0.00010 0.00000 0.00076 0.00076 2.05130 A15 2.05642 -0.00026 0.00000 0.00036 0.00036 2.05678 A16 2.12063 -0.00021 0.00000 -0.00159 -0.00159 2.11904 A17 2.08183 -0.00000 0.00000 -0.00123 -0.00123 2.08060 A18 1.75941 0.00139 0.00000 0.00180 0.00180 1.76121 A19 2.00121 0.00025 0.00000 0.00179 0.00180 2.00301 A20 1.87955 -0.00162 0.00000 -0.00189 -0.00189 1.87766 A21 1.42694 0.00015 0.00000 0.00287 0.00288 1.42981 A22 1.98350 -0.00021 0.00000 0.00215 0.00215 1.98565 A23 1.88923 0.00018 0.00000 0.00038 0.00038 1.88961 A24 1.91164 0.00013 0.00000 -0.00006 -0.00006 1.91158 A25 1.85681 0.00009 0.00000 -0.00137 -0.00137 1.85544 A26 1.94523 -0.00014 0.00000 -0.00115 -0.00116 1.94408 A27 1.87258 -0.00004 0.00000 -0.00005 -0.00005 1.87253 A28 1.84535 -0.00084 0.00000 -0.00276 -0.00276 1.84259 A29 1.86728 -0.00037 0.00000 -0.00042 -0.00042 1.86686 A30 2.08054 0.00027 0.00000 0.00074 0.00074 2.08127 A31 2.18571 0.00016 0.00000 0.00052 0.00051 2.18623 A32 1.87475 0.00026 0.00000 0.00027 0.00027 1.87502 A33 2.29236 -0.00017 0.00000 0.00030 0.00030 2.29266 A34 2.11606 -0.00009 0.00000 -0.00057 -0.00057 2.11549 A35 1.90134 -0.00003 0.00000 0.00005 0.00005 1.90140 A36 2.11829 0.00055 0.00000 0.00148 0.00148 2.11977 A37 1.88954 0.00011 0.00000 0.00073 0.00074 1.89027 A38 2.27535 -0.00066 0.00000 -0.00223 -0.00223 2.27311 A39 1.90412 0.00078 0.00000 0.00202 0.00203 1.90614 A40 1.65502 -0.00049 0.00000 0.00397 0.00396 1.65898 A41 1.55925 -0.00035 0.00000 -0.00167 -0.00167 1.55758 A42 1.87718 0.00001 0.00000 -0.00093 -0.00093 1.87625 A43 2.21497 0.00010 0.00000 0.00038 0.00037 2.21534 A44 2.09996 -0.00010 0.00000 -0.00124 -0.00124 2.09872 D1 -1.32933 0.00008 0.00000 -0.03474 -0.03474 -1.36407 D2 1.33598 -0.00001 0.00000 -0.04176 -0.04176 1.29421 D3 0.76828 0.00012 0.00000 -0.03388 -0.03388 0.73440 D4 -2.84960 0.00003 0.00000 -0.04091 -0.04090 -2.89050 D5 2.88135 -0.00016 0.00000 -0.03781 -0.03781 2.84354 D6 -0.73653 -0.00025 0.00000 -0.04483 -0.04483 -0.78136 D7 -3.06873 -0.00020 0.00000 -0.00295 -0.00295 -3.07168 D8 -0.15080 0.00008 0.00000 -0.00203 -0.00203 -0.15283 D9 0.55808 -0.00011 0.00000 0.00436 0.00436 0.56244 D10 -2.80718 0.00017 0.00000 0.00528 0.00528 -2.80190 D11 -0.01115 0.00036 0.00000 0.00303 0.00303 -0.00812 D12 2.91792 0.00051 0.00000 0.00029 0.00029 2.91821 D13 -2.92942 0.00007 0.00000 0.00214 0.00214 -2.92728 D14 -0.00034 0.00021 0.00000 -0.00060 -0.00060 -0.00095 D15 3.04029 0.00006 0.00000 -0.00021 -0.00021 3.04008 D16 -0.54142 0.00022 0.00000 -0.00245 -0.00245 -0.54386 D17 0.96904 0.00116 0.00000 0.00167 0.00167 0.97071 D18 0.11188 -0.00010 0.00000 0.00250 0.00249 0.11437 D19 2.81336 0.00006 0.00000 0.00026 0.00026 2.81362 D20 -1.95937 0.00100 0.00000 0.00438 0.00438 -1.95499 D21 -2.54791 0.00015 0.00000 0.01617 0.01617 -2.53174 D22 1.67675 0.00004 0.00000 0.01632 0.01632 1.69307 D23 -0.35968 -0.00008 0.00000 0.01620 0.01620 -0.34348 D24 1.01494 0.00005 0.00000 0.01898 0.01898 1.03392 D25 -1.04359 -0.00006 0.00000 0.01913 0.01913 -1.02446 D26 -3.08002 -0.00018 0.00000 0.01901 0.01901 -3.06101 D27 -0.53671 0.00054 0.00000 0.01599 0.01599 -0.52072 D28 -2.59524 0.00043 0.00000 0.01614 0.01614 -2.57910 D29 1.65152 0.00030 0.00000 0.01602 0.01603 1.66754 D30 -0.75488 0.00013 0.00000 -0.00853 -0.00854 -0.76341 D31 1.17300 0.00012 0.00000 -0.00750 -0.00750 1.16551 D32 -3.00923 -0.00003 0.00000 -0.00875 -0.00875 -3.01799 D33 -2.99348 0.00041 0.00000 -0.00675 -0.00676 -3.00023 D34 -1.06560 0.00039 0.00000 -0.00572 -0.00572 -1.07132 D35 1.03535 0.00024 0.00000 -0.00697 -0.00697 1.02838 D36 1.31140 0.00007 0.00000 -0.00949 -0.00949 1.30191 D37 -3.04390 0.00005 0.00000 -0.00846 -0.00846 -3.05236 D38 -0.94295 -0.00010 0.00000 -0.00971 -0.00971 -0.95267 D39 1.40506 -0.00013 0.00000 -0.00730 -0.00730 1.39776 D40 -2.80095 0.00004 0.00000 -0.00650 -0.00650 -2.80745 D41 -0.76514 -0.00003 0.00000 -0.00797 -0.00797 -0.77311 D42 -0.09961 -0.00007 0.00000 -0.00281 -0.00281 -0.10241 D43 3.04717 0.00010 0.00000 -0.00176 -0.00176 3.04541 D44 -2.70928 -0.00020 0.00000 -0.00426 -0.00426 -2.71354 D45 0.43749 -0.00004 0.00000 -0.00321 -0.00321 0.43428 D46 1.77991 -0.00028 0.00000 0.00717 0.00717 1.78708 D47 0.00480 -0.00005 0.00000 0.00228 0.00228 0.00708 D48 -2.68521 -0.00003 0.00000 0.00684 0.00684 -2.67836 D49 -1.93448 -0.00011 0.00000 0.00880 0.00879 -1.92568 D50 2.57359 0.00013 0.00000 0.00391 0.00391 2.57750 D51 -0.11642 0.00015 0.00000 0.00847 0.00847 -0.10795 D52 0.16027 0.00011 0.00000 0.00223 0.00223 0.16250 D53 -2.98587 -0.00004 0.00000 0.00131 0.00131 -2.98456 D54 2.98822 -0.00013 0.00000 0.00150 0.00151 2.98973 D55 -0.15822 -0.00015 0.00000 -0.00088 -0.00088 -0.15909 D56 -1.85732 -0.00058 0.00000 -0.00445 -0.00445 -1.86177 D57 0.09366 0.00008 0.00000 -0.00100 -0.00100 0.09266 D58 2.81912 0.00012 0.00000 -0.00471 -0.00471 2.81442 D59 1.27884 -0.00060 0.00000 -0.00710 -0.00710 1.27174 D60 -3.05336 0.00006 0.00000 -0.00365 -0.00365 -3.05701 D61 -0.32790 0.00010 0.00000 -0.00736 -0.00736 -0.33526 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.066128 0.001800 NO RMS Displacement 0.013759 0.001200 NO Predicted change in Energy=-2.624886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051751 -0.035413 0.012128 2 6 0 0.066836 -0.023524 1.518478 3 6 0 1.259764 -0.122609 2.240783 4 6 0 1.300716 -0.196203 3.635875 5 6 0 0.164396 -0.168859 4.441192 6 6 0 0.252596 -0.382233 5.940585 7 8 0 -0.855789 -1.077802 6.484748 8 1 0 -0.690259 -2.022741 6.297440 9 1 0 0.268674 0.602247 6.428183 10 1 0 1.200040 -0.883582 6.185322 11 1 0 -0.705570 0.392560 4.111773 12 1 0 2.244702 -0.483545 4.097465 13 1 0 2.171493 -0.354983 1.692286 14 1 0 -0.755890 0.512231 1.986405 15 1 0 0.348010 0.949422 -0.374644 16 1 0 0.739903 -0.784253 -0.390073 17 1 0 -0.947275 -0.250502 -0.379950 18 6 0 -0.970883 -1.842787 2.170598 19 6 0 0.013492 -2.859649 1.730535 20 8 0 0.611257 -3.396970 2.887762 21 6 0 -0.076597 -2.942397 4.001956 22 8 0 0.146769 -3.385821 5.107435 23 6 0 -1.024706 -1.904384 3.567986 24 1 0 -1.858722 -1.631275 4.198163 25 8 0 0.331433 -3.233735 0.635555 26 1 0 -1.803108 -1.597491 1.523389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506472 0.000000 3 C 2.536494 1.398077 0.000000 4 C 3.836314 2.456756 1.397631 0.000000 5 C 4.432505 2.927951 2.458408 1.393022 0.000000 6 C 5.941988 4.440519 3.843218 2.538672 1.517065 7 O 6.618535 5.160094 4.837271 3.680192 2.458266 8 H 6.633641 5.235316 4.885648 3.792645 2.759161 9 H 6.451312 4.953537 4.363714 3.082146 2.133920 10 H 6.336109 4.878861 4.017715 2.642406 2.150669 11 H 4.190917 2.737684 2.761981 2.144367 1.086531 12 H 4.658308 3.406742 2.132521 1.089375 2.131865 13 H 2.723667 2.137675 1.089081 2.135649 3.408748 14 H 2.202264 1.087596 2.128518 2.729882 2.708651 15 H 1.098755 2.146997 2.970018 4.278360 4.947378 16 H 1.093655 2.162012 2.762142 4.107136 4.904186 17 H 1.094551 2.164248 3.428646 4.602527 4.948322 18 C 2.995224 2.193590 2.817751 3.165192 3.040804 19 C 3.306160 2.844542 3.050399 3.518694 3.822406 20 O 4.458967 3.681233 3.400086 3.358562 3.610198 21 C 4.938193 3.835108 3.583126 3.093960 2.818425 22 O 6.098886 4.918541 4.483860 3.697397 3.285275 23 C 4.158838 2.988240 3.186689 2.886188 2.277827 24 H 4.870274 3.670606 3.978990 3.515345 2.508133 25 O 3.270496 3.339913 3.621831 4.378131 4.889197 26 H 2.857358 2.444194 3.474350 4.007484 3.798109 6 7 8 9 10 6 C 0.000000 7 O 1.417197 0.000000 8 H 1.925510 0.977442 0.000000 9 H 1.098731 2.022420 2.797714 0.000000 10 H 1.099498 2.086579 2.209860 1.770343 0.000000 11 H 2.205208 2.795628 3.257461 2.521681 3.091843 12 H 2.715850 3.957942 3.977814 3.242820 2.368648 13 H 4.661647 5.714420 5.672608 5.192854 4.627149 14 H 4.177637 4.772135 5.001541 4.559301 4.837857 15 H 6.454807 7.253277 7.377565 6.812143 6.864329 16 H 6.362100 7.063679 6.949968 6.973741 6.592223 17 H 6.434765 6.914974 6.913351 6.968241 6.936465 18 C 4.224089 4.382960 4.140286 5.063766 4.663796 19 C 4.890735 5.151036 4.695988 5.841040 5.015762 20 O 4.305463 4.524276 3.899789 5.352167 4.187802 21 C 3.228172 3.201267 2.547861 4.309326 3.261228 22 O 3.118795 2.868634 1.993669 4.202847 2.921031 23 C 3.094782 3.036325 2.752414 4.017058 3.583571 24 H 3.008955 2.557475 2.434239 3.806235 3.723422 25 O 6.023341 6.345913 5.879397 6.947895 6.089139 26 H 5.021394 5.077654 4.920451 5.760914 5.591260 11 12 13 14 15 11 H 0.000000 12 H 3.077640 0.000000 13 H 3.832784 2.409725 0.000000 14 H 2.129329 3.801538 3.067268 0.000000 15 H 4.641990 5.064641 3.049387 2.642780 0.000000 16 H 4.872463 4.742662 2.563189 3.092881 1.777483 17 H 4.543954 5.503659 3.745903 2.493597 1.765675 18 C 2.972428 3.987523 3.509539 2.371974 4.001770 19 C 4.094412 4.028216 3.306324 3.467995 4.364940 20 O 4.194374 3.552403 3.621765 4.238324 5.440930 21 C 3.395527 3.382825 4.133182 4.056887 5.872067 22 O 3.999248 3.720829 4.994870 5.074488 6.991997 23 C 2.381912 3.603908 4.016787 2.900636 5.056964 24 H 2.330907 4.262102 4.914364 3.271503 5.695632 25 O 5.129277 4.817568 3.576271 4.127872 4.303438 26 H 3.444506 4.924582 4.167709 2.400411 3.836222 16 17 18 19 20 16 H 0.000000 17 H 1.769622 0.000000 18 C 3.256427 3.006862 0.000000 19 C 3.054819 3.490683 1.482112 0.000000 20 O 4.193691 4.796585 2.330875 1.408975 0.000000 21 C 4.961268 5.215887 2.315764 2.274713 1.386077 22 O 6.110856 6.413934 3.500730 3.420245 2.267779 23 C 4.476022 4.281065 1.399781 2.316595 2.316655 24 H 5.340619 4.867893 2.223515 3.332159 3.306906 25 O 2.686768 3.400886 2.446859 1.200004 2.275387 26 H 3.284752 2.483853 1.082427 2.221709 3.305874 21 22 23 24 25 21 C 0.000000 22 O 1.211859 0.000000 23 C 1.471295 2.436578 0.000000 24 H 2.221150 2.815529 1.080415 0.000000 25 O 3.403531 4.478275 3.493629 4.478486 0.000000 26 H 3.306495 4.454832 2.209179 2.675566 2.832280 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.180319 -1.418120 -0.398167 2 6 0 -1.678554 -1.453396 -0.284516 3 6 0 -1.037770 -1.493263 0.957428 4 6 0 0.351867 -1.444718 1.098583 5 6 0 1.231875 -1.361747 0.021916 6 6 0 2.723397 -1.180821 0.231948 7 8 0 3.346219 -0.378389 -0.756306 8 1 0 3.155030 0.545972 -0.502538 9 1 0 3.201630 -2.168315 0.173985 10 1 0 2.907219 -0.787542 1.242115 11 1 0 0.957897 -1.821822 -0.923503 12 1 0 0.750720 -1.266963 2.096610 13 1 0 -1.644892 -1.352051 1.850490 14 1 0 -1.160032 -1.904582 -1.127387 15 1 0 -3.593364 -2.423330 -0.236273 16 1 0 -3.622630 -0.741625 0.338580 17 1 0 -3.502453 -1.091500 -1.391943 18 6 0 -0.944634 0.456992 -1.074209 19 6 0 -1.442778 1.368726 -0.017208 20 8 0 -0.324694 1.822028 0.710540 21 6 0 0.830082 1.427716 0.053106 22 8 0 1.921143 1.828562 0.395904 23 6 0 0.453610 0.503739 -1.028209 24 1 0 1.136678 0.312515 -1.843162 25 8 0 -2.553985 1.722404 0.265881 26 1 0 -1.535920 0.311745 -1.969157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0758889 0.6001885 0.4526544 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.7825346560 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000667 -0.000014 -0.000145 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106727846 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 0.000023821 0.000128610 -0.000022464 2 6 -0.000333983 0.000021116 -0.000192211 3 6 0.000338156 0.000002026 0.000359034 4 6 0.000187933 0.000047254 -0.000349954 5 6 -0.000275357 0.000029033 0.000110712 6 6 -0.000118658 -0.000228977 0.000032826 7 8 0.000038516 0.000147196 -0.000021710 8 1 0.000033322 -0.000045894 -0.000053742 9 1 0.000013962 0.000065805 -0.000018423 10 1 0.000002265 0.000023408 -0.000025014 11 1 0.000056744 0.000019179 -0.000007434 12 1 -0.000030707 -0.000041646 0.000045458 13 1 -0.000048102 -0.000002166 -0.000016122 14 1 -0.000001818 -0.000087174 0.000010648 15 1 0.000013561 -0.000069673 0.000036199 16 1 -0.000018224 -0.000055523 0.000027599 17 1 0.000009185 -0.000028971 0.000011057 18 6 -0.000267093 0.000078609 -0.000431082 19 6 0.000426163 -0.000433235 0.001103893 20 8 -0.000110790 0.000193483 -0.000874043 21 6 -0.000415546 0.000317074 0.000250638 22 8 0.000088929 -0.000110333 -0.000058178 23 6 0.000262685 -0.000098650 0.000294530 24 1 0.000060545 0.000030064 0.000061714 25 8 0.000031834 0.000025109 -0.000323450 26 1 0.000032657 0.000074277 0.000049519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103893 RMS 0.000229434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748886 RMS 0.000105519 Search for a saddle point. Step number 65 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06481 0.00159 0.00270 0.00584 0.01131 Eigenvalues --- 0.01456 0.01682 0.02088 0.02154 0.02276 Eigenvalues --- 0.02486 0.03307 0.03603 0.04221 0.04871 Eigenvalues --- 0.05463 0.05889 0.06075 0.06564 0.06975 Eigenvalues --- 0.07161 0.07248 0.07672 0.09146 0.09517 Eigenvalues --- 0.11880 0.12741 0.13769 0.14174 0.15209 Eigenvalues --- 0.15704 0.15870 0.16036 0.16052 0.16229 Eigenvalues --- 0.17262 0.18640 0.20602 0.21812 0.22564 Eigenvalues --- 0.24619 0.24873 0.25937 0.27384 0.28625 Eigenvalues --- 0.32204 0.32583 0.33422 0.33765 0.34219 Eigenvalues --- 0.34363 0.34436 0.34493 0.34927 0.34957 Eigenvalues --- 0.34992 0.35291 0.35562 0.35780 0.35997 Eigenvalues --- 0.40611 0.42588 0.44365 0.44519 0.46220 Eigenvalues --- 0.48509 0.50575 0.53720 0.56880 0.73620 Eigenvalues --- 1.03263 1.03493 Eigenvectors required to have negative eigenvalues: R13 D50 D48 D16 D45 1 0.55229 0.23584 -0.22602 0.20713 -0.20188 D44 D9 D61 D58 D19 1 -0.19457 -0.19116 0.18346 0.17976 0.15992 RFO step: Lambda0=3.837862649D-07 Lambda=-4.38656251D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105788 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84682 -0.00005 0.00000 -0.00021 -0.00021 2.84661 R2 2.07635 -0.00007 0.00000 -0.00020 -0.00020 2.07615 R3 2.06671 0.00002 0.00000 0.00005 0.00005 2.06676 R4 2.06840 -0.00001 0.00000 -0.00003 -0.00003 2.06837 R5 2.64198 0.00031 0.00000 0.00050 0.00050 2.64248 R6 2.05526 -0.00004 0.00000 -0.00010 -0.00010 2.05516 R7 2.64114 -0.00022 0.00000 -0.00024 -0.00024 2.64090 R8 2.05806 -0.00003 0.00000 -0.00009 -0.00009 2.05797 R9 2.63243 0.00017 0.00000 0.00019 0.00019 2.63262 R10 2.05862 0.00000 0.00000 0.00002 0.00002 2.05864 R11 2.86684 -0.00008 0.00000 -0.00019 -0.00019 2.86665 R12 2.05325 -0.00003 0.00000 -0.00012 -0.00012 2.05313 R13 4.30447 -0.00014 0.00000 0.00049 0.00049 4.30496 R14 2.67812 -0.00013 0.00000 -0.00015 -0.00015 2.67797 R15 2.07630 0.00005 0.00000 0.00014 0.00014 2.07645 R16 2.07775 -0.00002 0.00000 -0.00007 -0.00007 2.07768 R17 1.84710 0.00006 0.00000 0.00009 0.00009 1.84719 R18 2.80079 0.00013 0.00000 0.00041 0.00041 2.80119 R19 2.64520 0.00022 0.00000 0.00029 0.00029 2.64549 R20 2.04549 -0.00004 0.00000 -0.00012 -0.00012 2.04537 R21 2.66258 -0.00075 0.00000 -0.00180 -0.00180 2.66077 R22 2.26768 0.00030 0.00000 0.00030 0.00030 2.26798 R23 2.61931 0.00034 0.00000 0.00071 0.00071 2.62002 R24 2.29008 0.00000 0.00000 -0.00002 -0.00002 2.29006 R25 2.78035 -0.00018 0.00000 -0.00046 -0.00046 2.77989 R26 2.04169 -0.00000 0.00000 -0.00004 -0.00004 2.04164 A1 1.92006 0.00001 0.00000 0.00014 0.00014 1.92020 A2 1.94640 -0.00006 0.00000 -0.00047 -0.00047 1.94593 A3 1.94859 -0.00000 0.00000 -0.00001 -0.00001 1.94858 A4 1.89084 0.00003 0.00000 0.00018 0.00018 1.89102 A5 1.87145 0.00003 0.00000 0.00042 0.00042 1.87186 A6 1.88391 -0.00000 0.00000 -0.00023 -0.00023 1.88368 A7 2.12302 -0.00011 0.00000 -0.00043 -0.00043 2.12260 A8 2.01144 0.00008 0.00000 0.00033 0.00033 2.01176 A9 2.04665 0.00004 0.00000 0.00013 0.00013 2.04678 A10 2.14651 -0.00002 0.00000 0.00013 0.00013 2.14665 A11 2.05922 -0.00004 0.00000 -0.00033 -0.00033 2.05889 A12 2.05664 0.00005 0.00000 0.00012 0.00012 2.05676 A13 2.15570 -0.00002 0.00000 -0.00003 -0.00003 2.15568 A14 2.05130 0.00005 0.00000 0.00032 0.00032 2.05162 A15 2.05678 -0.00004 0.00000 -0.00037 -0.00037 2.05641 A16 2.11904 0.00001 0.00000 0.00017 0.00017 2.11921 A17 2.08060 0.00001 0.00000 -0.00001 -0.00001 2.08059 A18 1.76121 -0.00005 0.00000 -0.00021 -0.00021 1.76099 A19 2.00301 -0.00001 0.00000 0.00036 0.00036 2.00337 A20 1.87766 0.00002 0.00000 -0.00111 -0.00111 1.87655 A21 1.42981 0.00001 0.00000 0.00016 0.00016 1.42998 A22 1.98565 -0.00006 0.00000 -0.00003 -0.00003 1.98562 A23 1.88961 -0.00002 0.00000 -0.00009 -0.00009 1.88952 A24 1.91158 -0.00001 0.00000 -0.00030 -0.00030 1.91129 A25 1.85544 0.00004 0.00000 0.00032 0.00032 1.85576 A26 1.94408 0.00005 0.00000 0.00018 0.00018 1.94426 A27 1.87253 0.00001 0.00000 -0.00007 -0.00007 1.87246 A28 1.84259 -0.00007 0.00000 -0.00025 -0.00025 1.84234 A29 1.86686 -0.00012 0.00000 -0.00040 -0.00040 1.86646 A30 2.08127 0.00010 0.00000 0.00061 0.00061 2.08189 A31 2.18623 0.00003 0.00000 0.00012 0.00012 2.18635 A32 1.87502 0.00015 0.00000 0.00046 0.00046 1.87549 A33 2.29266 -0.00022 0.00000 -0.00077 -0.00077 2.29189 A34 2.11549 0.00007 0.00000 0.00030 0.00030 2.11579 A35 1.90140 0.00007 0.00000 0.00001 0.00001 1.90140 A36 2.11977 -0.00015 0.00000 -0.00064 -0.00064 2.11913 A37 1.89027 -0.00005 0.00000 -0.00004 -0.00004 1.89023 A38 2.27311 0.00020 0.00000 0.00068 0.00068 2.27380 A39 1.90614 -0.00005 0.00000 0.00009 0.00009 1.90623 A40 1.65898 0.00010 0.00000 0.00021 0.00021 1.65919 A41 1.55758 -0.00003 0.00000 -0.00140 -0.00140 1.55618 A42 1.87625 -0.00005 0.00000 -0.00004 -0.00004 1.87621 A43 2.21534 0.00003 0.00000 0.00057 0.00057 2.21592 A44 2.09872 0.00002 0.00000 0.00002 0.00002 2.09874 D1 -1.36407 0.00002 0.00000 0.00033 0.00033 -1.36374 D2 1.29421 0.00005 0.00000 0.00046 0.00046 1.29467 D3 0.73440 0.00002 0.00000 0.00035 0.00035 0.73475 D4 -2.89050 0.00005 0.00000 0.00048 0.00048 -2.89003 D5 2.84354 -0.00003 0.00000 -0.00028 -0.00028 2.84326 D6 -0.78136 0.00000 0.00000 -0.00015 -0.00015 -0.78151 D7 -3.07168 0.00006 0.00000 0.00038 0.00038 -3.07129 D8 -0.15283 -0.00001 0.00000 -0.00000 -0.00000 -0.15283 D9 0.56244 0.00002 0.00000 0.00021 0.00021 0.56265 D10 -2.80190 -0.00005 0.00000 -0.00018 -0.00018 -2.80208 D11 -0.00812 -0.00007 0.00000 -0.00063 -0.00063 -0.00875 D12 2.91821 -0.00014 0.00000 -0.00108 -0.00108 2.91714 D13 -2.92728 0.00001 0.00000 -0.00019 -0.00019 -2.92747 D14 -0.00095 -0.00005 0.00000 -0.00063 -0.00063 -0.00158 D15 3.04008 -0.00011 0.00000 -0.00094 -0.00094 3.03913 D16 -0.54386 -0.00008 0.00000 0.00050 0.00050 -0.54336 D17 0.97071 -0.00010 0.00000 0.00057 0.00057 0.97128 D18 0.11437 -0.00005 0.00000 -0.00058 -0.00058 0.11380 D19 2.81362 -0.00002 0.00000 0.00087 0.00087 2.81448 D20 -1.95499 -0.00004 0.00000 0.00094 0.00094 -1.95405 D21 -2.53174 0.00002 0.00000 0.00102 0.00102 -2.53071 D22 1.69307 0.00002 0.00000 0.00070 0.00070 1.69377 D23 -0.34348 0.00003 0.00000 0.00100 0.00100 -0.34247 D24 1.03392 -0.00002 0.00000 -0.00027 -0.00027 1.03365 D25 -1.02446 -0.00002 0.00000 -0.00059 -0.00059 -1.02506 D26 -3.06101 -0.00001 0.00000 -0.00029 -0.00029 -3.06130 D27 -0.52072 -0.00003 0.00000 -0.00007 -0.00007 -0.52078 D28 -2.57910 -0.00003 0.00000 -0.00039 -0.00039 -2.57949 D29 1.66754 -0.00002 0.00000 -0.00009 -0.00009 1.66746 D30 -0.76341 -0.00004 0.00000 -0.00114 -0.00113 -0.76455 D31 1.16551 -0.00007 0.00000 -0.00107 -0.00107 1.16444 D32 -3.01799 -0.00005 0.00000 -0.00117 -0.00117 -3.01916 D33 -3.00023 -0.00004 0.00000 -0.00067 -0.00067 -3.00090 D34 -1.07132 -0.00006 0.00000 -0.00060 -0.00060 -1.07192 D35 1.02838 -0.00004 0.00000 -0.00071 -0.00071 1.02767 D36 1.30191 -0.00003 0.00000 -0.00111 -0.00111 1.30080 D37 -3.05236 -0.00005 0.00000 -0.00105 -0.00105 -3.05341 D38 -0.95267 -0.00003 0.00000 -0.00115 -0.00115 -0.95381 D39 1.39776 -0.00001 0.00000 0.00133 0.00133 1.39910 D40 -2.80745 -0.00005 0.00000 0.00141 0.00141 -2.80604 D41 -0.77311 0.00001 0.00000 0.00161 0.00161 -0.77150 D42 -0.10241 0.00001 0.00000 -0.00009 -0.00009 -0.10250 D43 3.04541 0.00005 0.00000 0.00039 0.00039 3.04580 D44 -2.71354 -0.00002 0.00000 -0.00063 -0.00063 -2.71417 D45 0.43428 0.00002 0.00000 -0.00015 -0.00015 0.43414 D46 1.78708 0.00002 0.00000 0.00028 0.00028 1.78736 D47 0.00708 -0.00005 0.00000 0.00002 0.00002 0.00710 D48 -2.67836 -0.00006 0.00000 -0.00124 -0.00124 -2.67961 D49 -1.92568 0.00008 0.00000 0.00103 0.00103 -1.92465 D50 2.57750 0.00001 0.00000 0.00077 0.00077 2.57827 D51 -0.10795 0.00000 0.00000 -0.00049 -0.00049 -0.10844 D52 0.16250 0.00000 0.00000 0.00006 0.00006 0.16256 D53 -2.98456 -0.00003 0.00000 -0.00037 -0.00037 -2.98493 D54 2.98973 -0.00001 0.00000 0.00000 0.00000 2.98974 D55 -0.15909 -0.00002 0.00000 -0.00003 -0.00003 -0.15912 D56 -1.86177 0.00005 0.00000 -0.00022 -0.00022 -1.86198 D57 0.09266 0.00002 0.00000 -0.00005 -0.00005 0.09261 D58 2.81442 0.00003 0.00000 0.00128 0.00128 2.81570 D59 1.27174 0.00003 0.00000 -0.00026 -0.00026 1.27148 D60 -3.05701 -0.00000 0.00000 -0.00010 -0.00010 -3.05711 D61 -0.33526 0.00001 0.00000 0.00124 0.00124 -0.33402 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.004442 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-2.001385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052406 -0.036077 0.012134 2 6 0 0.066665 -0.023555 1.518374 3 6 0 1.259741 -0.122252 2.241000 4 6 0 1.300688 -0.195759 3.635971 5 6 0 0.164287 -0.167998 4.441331 6 6 0 0.251993 -0.382457 5.940497 7 8 0 -0.856450 -1.078534 6.483692 8 1 0 -0.689911 -2.023410 6.296707 9 1 0 0.268107 0.601782 6.428753 10 1 0 1.199454 -0.883872 6.184861 11 1 0 -0.705606 0.393258 4.111652 12 1 0 2.244335 -0.483755 4.097865 13 1 0 2.171334 -0.354742 1.692420 14 1 0 -0.756272 0.512090 1.985926 15 1 0 0.349044 0.948386 -0.374999 16 1 0 0.740753 -0.785399 -0.388906 17 1 0 -0.946311 -0.251716 -0.380381 18 6 0 -0.971868 -1.842536 2.171050 19 6 0 0.012710 -2.859351 1.730610 20 8 0 0.611276 -3.396217 2.886471 21 6 0 -0.075925 -2.941867 4.001629 22 8 0 0.149119 -3.385791 5.106556 23 6 0 -1.024572 -1.904286 3.568629 24 1 0 -1.857451 -1.630647 4.200039 25 8 0 0.329877 -3.232773 0.635004 26 1 0 -1.804391 -1.596820 1.524493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506359 0.000000 3 C 2.536322 1.398342 0.000000 4 C 3.836131 2.456967 1.397506 0.000000 5 C 4.432573 2.928152 2.458367 1.393120 0.000000 6 C 5.941826 4.440533 3.843116 2.538791 1.516965 7 O 6.617688 5.159409 4.836649 3.679952 2.458092 8 H 6.632977 5.234911 4.885110 3.792402 2.759461 9 H 6.451851 4.954134 4.364039 3.082519 2.133819 10 H 6.335380 4.878469 4.017180 2.642080 2.150336 11 H 4.191057 2.737741 2.761825 2.144395 1.086467 12 H 4.658129 3.407022 2.132617 1.089383 2.131729 13 H 2.723006 2.137664 1.089033 2.135577 3.408757 14 H 2.202340 1.087542 2.128794 2.730345 2.709052 15 H 1.098650 2.146920 2.969694 4.278150 4.947472 16 H 1.093681 2.161600 2.761434 4.106195 4.903538 17 H 1.094534 2.164128 3.428567 4.602524 4.948671 18 C 2.995555 2.193907 2.818573 3.165815 3.041234 19 C 3.305392 2.844239 3.050787 3.519093 3.822874 20 O 4.456982 3.680100 3.399410 3.358567 3.610926 21 C 4.937221 3.834505 3.582463 3.093522 2.818756 22 O 6.097792 4.917975 4.482809 3.696625 3.285871 23 C 4.159176 2.988560 3.186900 2.886249 2.278089 24 H 4.871217 3.671008 3.978690 3.514388 2.506988 25 O 3.268611 3.338967 3.622045 4.378554 4.889620 26 H 2.858469 2.444596 3.475146 4.007846 3.798047 6 7 8 9 10 6 C 0.000000 7 O 1.417120 0.000000 8 H 1.925304 0.977491 0.000000 9 H 1.098808 2.022648 2.797653 0.000000 10 H 1.099460 2.086607 2.209243 1.770326 0.000000 11 H 2.205313 2.795622 3.258067 2.522014 3.091684 12 H 2.715691 3.957372 3.976838 3.242978 2.368000 13 H 4.661630 5.713811 5.671916 5.193271 4.626722 14 H 4.177972 4.771794 5.001600 4.560275 4.837833 15 H 6.454924 7.252810 7.377171 6.813055 6.863827 16 H 6.361021 7.061840 6.948157 6.973387 6.590487 17 H 6.434790 6.914275 6.912898 6.969044 6.935873 18 C 4.223553 4.381313 4.139235 5.063621 4.663085 19 C 4.890338 5.149615 4.694861 5.840994 5.015101 20 O 4.305684 4.523923 3.899667 5.352525 4.187746 21 C 3.227587 3.200292 2.547141 4.308913 3.260128 22 O 3.118663 2.868991 1.994120 4.202749 2.919854 23 C 3.093758 3.034423 2.751108 4.016428 3.582206 24 H 3.006148 2.553802 2.431755 3.803801 3.720465 25 O 6.023174 6.344704 5.878555 6.948032 6.088876 26 H 5.020406 5.075516 4.919154 5.760282 5.590206 11 12 13 14 15 11 H 0.000000 12 H 3.077579 0.000000 13 H 3.832619 2.410008 0.000000 14 H 2.129648 3.802057 3.067315 0.000000 15 H 4.642250 5.064549 3.048459 2.643112 0.000000 16 H 4.871982 4.741609 2.562019 3.092635 1.777538 17 H 4.544479 5.503522 3.745241 2.493777 1.765847 18 C 2.972475 3.987839 3.510319 2.371712 4.002051 19 C 4.094485 4.028337 3.306688 3.467440 4.364123 20 O 4.194684 3.552012 3.620789 4.237457 5.438890 21 C 3.395830 3.381594 4.132291 4.056569 5.871076 22 O 4.000201 3.718763 4.993289 5.074598 6.990887 23 C 2.382293 3.603297 4.016847 2.901001 5.057347 24 H 2.330398 4.260334 4.913980 3.272035 5.696578 25 O 5.129074 4.818055 3.576612 4.126585 4.301460 26 H 3.443999 4.924767 4.168614 2.399786 3.837111 16 17 18 19 20 16 H 0.000000 17 H 1.769485 0.000000 18 C 3.256376 3.006853 0.000000 19 C 3.053469 3.489380 1.482327 0.000000 20 O 4.190612 4.794402 2.330686 1.408020 0.000000 21 C 4.959245 5.215026 2.315656 2.274245 1.386455 22 O 6.108369 6.413180 3.500778 3.419467 2.267703 23 C 4.475530 4.281565 1.399936 2.316553 2.316721 24 H 5.340742 4.869484 2.223950 3.332461 3.307161 25 O 2.684557 3.397994 2.446780 1.200163 2.274863 26 H 3.285918 2.484784 1.082361 2.222234 3.305792 21 22 23 24 25 21 C 0.000000 22 O 1.211849 0.000000 23 C 1.471052 2.436724 0.000000 24 H 2.220924 2.815782 1.080391 0.000000 25 O 3.403449 4.477819 3.493646 4.478916 0.000000 26 H 3.306501 4.455086 2.209332 2.676286 2.832425 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.180035 -1.417683 -0.397241 2 6 0 -1.678318 -1.453350 -0.284582 3 6 0 -1.037143 -1.493626 0.957446 4 6 0 0.352378 -1.445030 1.098492 5 6 0 1.232353 -1.362317 0.021651 6 6 0 2.723685 -1.180114 0.231210 7 8 0 3.345404 -0.377040 -0.757105 8 1 0 3.154390 0.547112 -0.502260 9 1 0 3.202671 -2.167330 0.173269 10 1 0 2.907159 -0.786803 1.241386 11 1 0 0.958099 -1.822211 -0.923702 12 1 0 0.751606 -1.266606 2.096258 13 1 0 -1.644295 -1.352394 1.850426 14 1 0 -1.160162 -1.904301 -1.127734 15 1 0 -3.593348 -2.422610 -0.234984 16 1 0 -3.621219 -0.740831 0.339893 17 1 0 -3.502718 -1.090522 -1.390642 18 6 0 -0.944034 0.456955 -1.075019 19 6 0 -1.442595 1.368518 -0.017766 20 8 0 -0.325932 1.821375 0.710592 21 6 0 0.829762 1.427355 0.053799 22 8 0 1.920143 1.828620 0.398231 23 6 0 0.454323 0.503871 -1.027966 24 1 0 1.138508 0.312095 -1.841820 25 8 0 -2.554398 1.721498 0.264531 26 1 0 -1.534695 0.311301 -1.970235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0760951 0.6002618 0.4527597 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.8355226376 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000021 -0.000096 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -689.106730730 A.U. after 8 cycles NFock= 8 Conv=0.95D-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 0.000017866 0.000001494 -0.000025918 2 6 -0.000136729 0.000030954 -0.000025341 3 6 0.000119959 -0.000007121 0.000170440 4 6 0.000089743 0.000036959 -0.000159242 5 6 -0.000181056 -0.000064686 0.000002951 6 6 -0.000039370 -0.000080142 0.000020057 7 8 0.000048372 0.000072037 0.000015137 8 1 0.000005862 -0.000012223 -0.000027110 9 1 -0.000007183 0.000019199 -0.000012201 10 1 0.000005249 0.000003558 0.000011181 11 1 0.000024234 0.000046554 -0.000006896 12 1 -0.000009927 -0.000015441 0.000012912 13 1 -0.000013548 -0.000009234 -0.000018205 14 1 -0.000013758 -0.000053575 0.000021643 15 1 0.000013720 -0.000017573 0.000005660 16 1 -0.000024079 -0.000024696 0.000001114 17 1 -0.000001035 0.000000319 -0.000004097 18 6 -0.000117832 0.000001456 -0.000209203 19 6 0.000271166 -0.000262220 0.000647885 20 8 -0.000078330 0.000136594 -0.000569330 21 6 -0.000235120 0.000162878 0.000241231 22 8 0.000012400 -0.000037123 -0.000044967 23 6 0.000203363 -0.000008385 0.000136237 24 1 0.000020923 -0.000001129 0.000032208 25 8 0.000009886 0.000016897 -0.000231176 26 1 0.000015225 0.000064650 0.000015029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647885 RMS 0.000133762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440611 RMS 0.000067852 Search for a saddle point. Step number 66 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05519 0.00160 0.00251 0.00557 0.01403 Eigenvalues --- 0.01669 0.01959 0.02081 0.02247 0.02367 Eigenvalues --- 0.02527 0.03274 0.03610 0.04218 0.04612 Eigenvalues --- 0.05443 0.05567 0.05991 0.06559 0.06968 Eigenvalues --- 0.07159 0.07203 0.07610 0.09142 0.09483 Eigenvalues --- 0.11752 0.12744 0.13707 0.14165 0.15169 Eigenvalues --- 0.15691 0.15798 0.16030 0.16056 0.16223 Eigenvalues --- 0.17257 0.18499 0.20514 0.21731 0.22303 Eigenvalues --- 0.24032 0.24691 0.25760 0.27388 0.28624 Eigenvalues --- 0.32234 0.32488 0.33414 0.33617 0.33817 Eigenvalues --- 0.34360 0.34405 0.34464 0.34927 0.34951 Eigenvalues --- 0.34992 0.35229 0.35538 0.35689 0.35904 Eigenvalues --- 0.37210 0.41678 0.43757 0.44462 0.46221 Eigenvalues --- 0.47953 0.50557 0.53718 0.56977 0.73612 Eigenvalues --- 1.03088 1.03265 Eigenvectors required to have negative eigenvalues: R13 D9 D50 D45 D48 1 0.55682 -0.22448 0.22369 -0.21353 -0.19905 D44 D16 D46 D12 D10 1 -0.18449 0.18268 -0.15200 0.14881 -0.14497 RFO step: Lambda0=6.294146053D-07 Lambda=-3.99729534D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00316707 RMS(Int)= 0.00001327 Iteration 2 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84661 0.00002 0.00000 -0.00003 -0.00003 2.84658 R2 2.07615 -0.00001 0.00000 -0.00001 -0.00001 2.07614 R3 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 R4 2.06837 0.00000 0.00000 0.00001 0.00001 2.06838 R5 2.64248 0.00012 0.00000 -0.00011 -0.00011 2.64237 R6 2.05516 -0.00001 0.00000 -0.00007 -0.00007 2.05508 R7 2.64090 -0.00013 0.00000 0.00002 0.00002 2.64092 R8 2.05797 -0.00000 0.00000 0.00001 0.00001 2.05799 R9 2.63262 0.00005 0.00000 0.00008 0.00008 2.63269 R10 2.05864 0.00000 0.00000 0.00000 0.00000 2.05864 R11 2.86665 0.00001 0.00000 0.00010 0.00010 2.86675 R12 2.05313 0.00001 0.00000 0.00003 0.00003 2.05316 R13 4.30496 -0.00011 0.00000 0.00004 0.00004 4.30501 R14 2.67797 -0.00007 0.00000 -0.00018 -0.00018 2.67779 R15 2.07645 0.00001 0.00000 0.00008 0.00008 2.07652 R16 2.07768 0.00000 0.00000 -0.00001 -0.00001 2.07767 R17 1.84719 0.00002 0.00000 0.00006 0.00006 1.84725 R18 2.80119 0.00007 0.00000 0.00011 0.00011 2.80131 R19 2.64549 0.00012 0.00000 -0.00005 -0.00005 2.64544 R20 2.04537 -0.00001 0.00000 -0.00009 -0.00009 2.04528 R21 2.66077 -0.00044 0.00000 -0.00192 -0.00192 2.65885 R22 2.26798 0.00021 0.00000 0.00045 0.00045 2.26843 R23 2.62002 0.00026 0.00000 0.00098 0.00098 2.62100 R24 2.29006 -0.00003 0.00000 -0.00005 -0.00005 2.29001 R25 2.77989 -0.00012 0.00000 -0.00054 -0.00054 2.77935 R26 2.04164 0.00000 0.00000 -0.00003 -0.00003 2.04162 A1 1.92020 0.00000 0.00000 0.00019 0.00019 1.92040 A2 1.94593 -0.00001 0.00000 -0.00012 -0.00013 1.94580 A3 1.94858 0.00001 0.00000 -0.00010 -0.00010 1.94848 A4 1.89102 0.00001 0.00000 0.00003 0.00003 1.89106 A5 1.87186 0.00001 0.00000 0.00008 0.00008 1.87194 A6 1.88368 -0.00001 0.00000 -0.00007 -0.00007 1.88361 A7 2.12260 -0.00004 0.00000 0.00005 0.00005 2.12265 A8 2.01176 0.00005 0.00000 0.00064 0.00064 2.01240 A9 2.04678 0.00000 0.00000 0.00014 0.00014 2.04692 A10 2.14665 -0.00008 0.00000 0.00002 0.00002 2.14667 A11 2.05889 0.00001 0.00000 -0.00029 -0.00029 2.05860 A12 2.05676 0.00006 0.00000 0.00024 0.00024 2.05700 A13 2.15568 -0.00013 0.00000 -0.00024 -0.00024 2.15544 A14 2.05162 0.00007 0.00000 0.00026 0.00026 2.05188 A15 2.05641 0.00005 0.00000 -0.00015 -0.00015 2.05627 A16 2.11921 0.00002 0.00000 0.00004 0.00004 2.11925 A17 2.08059 -0.00001 0.00000 -0.00029 -0.00029 2.08030 A18 1.76099 -0.00014 0.00000 -0.00050 -0.00050 1.76049 A19 2.00337 -0.00001 0.00000 0.00053 0.00053 2.00389 A20 1.87655 0.00013 0.00000 -0.00086 -0.00086 1.87569 A21 1.42998 0.00000 0.00000 0.00083 0.00083 1.43080 A22 1.98562 0.00001 0.00000 0.00018 0.00018 1.98581 A23 1.88952 -0.00002 0.00000 -0.00017 -0.00017 1.88934 A24 1.91129 0.00001 0.00000 -0.00007 -0.00007 1.91121 A25 1.85576 -0.00000 0.00000 0.00014 0.00014 1.85590 A26 1.94426 -0.00000 0.00000 -0.00000 -0.00000 1.94425 A27 1.87246 0.00000 0.00000 -0.00009 -0.00009 1.87237 A28 1.84234 -0.00002 0.00000 0.00004 0.00004 1.84237 A29 1.86646 -0.00004 0.00000 -0.00000 -0.00000 1.86646 A30 2.08189 0.00004 0.00000 0.00122 0.00121 2.08310 A31 2.18635 0.00001 0.00000 0.00066 0.00066 2.18701 A32 1.87549 0.00006 0.00000 0.00014 0.00014 1.87562 A33 2.29189 -0.00014 0.00000 -0.00087 -0.00087 2.29102 A34 2.11579 0.00008 0.00000 0.00073 0.00073 2.11652 A35 1.90140 0.00006 0.00000 0.00028 0.00028 1.90169 A36 2.11913 -0.00003 0.00000 -0.00012 -0.00012 2.11901 A37 1.89023 -0.00006 0.00000 -0.00037 -0.00037 1.88986 A38 2.27380 0.00008 0.00000 0.00049 0.00049 2.27429 A39 1.90623 -0.00007 0.00000 0.00030 0.00030 1.90653 A40 1.65919 0.00008 0.00000 0.00046 0.00046 1.65965 A41 1.55618 0.00000 0.00000 -0.00186 -0.00186 1.55432 A42 1.87621 -0.00002 0.00000 -0.00006 -0.00006 1.87615 A43 2.21592 0.00002 0.00000 0.00088 0.00088 2.21680 A44 2.09874 0.00000 0.00000 -0.00026 -0.00026 2.09848 D1 -1.36374 0.00001 0.00000 0.00876 0.00876 -1.35498 D2 1.29467 0.00003 0.00000 0.01065 0.01065 1.30532 D3 0.73475 0.00001 0.00000 0.00885 0.00885 0.74360 D4 -2.89003 0.00003 0.00000 0.01074 0.01074 -2.87929 D5 2.84326 -0.00000 0.00000 0.00860 0.00860 2.85187 D6 -0.78151 0.00002 0.00000 0.01049 0.01049 -0.77102 D7 -3.07129 0.00005 0.00000 0.00082 0.00082 -3.07048 D8 -0.15283 0.00000 0.00000 0.00068 0.00068 -0.15215 D9 0.56265 0.00002 0.00000 -0.00124 -0.00124 0.56141 D10 -2.80208 -0.00003 0.00000 -0.00137 -0.00137 -2.80345 D11 -0.00875 -0.00003 0.00000 -0.00004 -0.00004 -0.00879 D12 2.91714 -0.00008 0.00000 -0.00077 -0.00077 2.91637 D13 -2.92747 0.00002 0.00000 0.00016 0.00016 -2.92731 D14 -0.00158 -0.00003 0.00000 -0.00057 -0.00057 -0.00215 D15 3.03913 -0.00006 0.00000 -0.00017 -0.00017 3.03896 D16 -0.54336 -0.00005 0.00000 0.00068 0.00068 -0.54268 D17 0.97128 -0.00012 0.00000 0.00132 0.00132 0.97260 D18 0.11380 -0.00001 0.00000 0.00051 0.00051 0.11431 D19 2.81448 0.00001 0.00000 0.00137 0.00137 2.81585 D20 -1.95405 -0.00007 0.00000 0.00200 0.00200 -1.95205 D21 -2.53071 0.00002 0.00000 0.00182 0.00182 -2.52889 D22 1.69377 0.00003 0.00000 0.00166 0.00166 1.69543 D23 -0.34247 0.00003 0.00000 0.00190 0.00190 -0.34058 D24 1.03365 0.00001 0.00000 0.00119 0.00119 1.03484 D25 -1.02506 0.00002 0.00000 0.00103 0.00102 -1.02403 D26 -3.06130 0.00002 0.00000 0.00126 0.00126 -3.06004 D27 -0.52078 -0.00005 0.00000 0.00047 0.00047 -0.52031 D28 -2.57949 -0.00004 0.00000 0.00031 0.00031 -2.57918 D29 1.66746 -0.00004 0.00000 0.00055 0.00055 1.66800 D30 -0.76455 -0.00001 0.00000 -0.00200 -0.00200 -0.76654 D31 1.16444 -0.00002 0.00000 -0.00180 -0.00180 1.16263 D32 -3.01916 -0.00001 0.00000 -0.00222 -0.00222 -3.02138 D33 -3.00090 -0.00002 0.00000 -0.00134 -0.00134 -3.00225 D34 -1.07192 -0.00003 0.00000 -0.00115 -0.00115 -1.07307 D35 1.02767 -0.00003 0.00000 -0.00157 -0.00157 1.02610 D36 1.30080 -0.00001 0.00000 -0.00215 -0.00215 1.29865 D37 -3.05341 -0.00002 0.00000 -0.00195 -0.00195 -3.05536 D38 -0.95381 -0.00001 0.00000 -0.00237 -0.00237 -0.95619 D39 1.39910 0.00000 0.00000 0.00201 0.00201 1.40111 D40 -2.80604 -0.00002 0.00000 0.00200 0.00200 -2.80404 D41 -0.77150 -0.00002 0.00000 0.00197 0.00197 -0.76953 D42 -0.10250 0.00001 0.00000 0.00067 0.00067 -0.10184 D43 3.04580 0.00003 0.00000 0.00140 0.00140 3.04720 D44 -2.71417 -0.00001 0.00000 -0.00251 -0.00251 -2.71668 D45 0.43414 0.00000 0.00000 -0.00178 -0.00178 0.43236 D46 1.78736 0.00002 0.00000 -0.00032 -0.00032 1.78705 D47 0.00710 -0.00003 0.00000 -0.00093 -0.00093 0.00617 D48 -2.67961 -0.00003 0.00000 -0.00212 -0.00212 -2.68173 D49 -1.92465 0.00006 0.00000 0.00330 0.00330 -1.92136 D50 2.57827 0.00001 0.00000 0.00268 0.00268 2.58095 D51 -0.10844 0.00001 0.00000 0.00149 0.00149 -0.10695 D52 0.16256 -0.00001 0.00000 -0.00017 -0.00017 0.16239 D53 -2.98493 -0.00002 0.00000 -0.00082 -0.00082 -2.98575 D54 2.98974 -0.00000 0.00000 -0.00075 -0.00075 2.98898 D55 -0.15912 -0.00001 0.00000 -0.00039 -0.00039 -0.15951 D56 -1.86198 0.00006 0.00000 0.00029 0.00029 -1.86170 D57 0.09261 0.00001 0.00000 0.00077 0.00077 0.09338 D58 2.81570 0.00001 0.00000 0.00221 0.00221 2.81791 D59 1.27148 0.00005 0.00000 0.00068 0.00068 1.27217 D60 -3.05711 -0.00001 0.00000 0.00117 0.00117 -3.05594 D61 -0.33402 0.00000 0.00000 0.00261 0.00261 -0.33141 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.017836 0.001800 NO RMS Displacement 0.003167 0.001200 NO Predicted change in Energy=-1.683945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052352 -0.036634 0.012195 2 6 0 0.066583 -0.023021 1.518409 3 6 0 1.259467 -0.122233 2.241170 4 6 0 1.300219 -0.195703 3.636157 5 6 0 0.163514 -0.167315 4.441139 6 6 0 0.250500 -0.381954 5.940376 7 8 0 -0.857290 -1.079380 6.482921 8 1 0 -0.688626 -2.024238 6.297589 9 1 0 0.265290 0.602337 6.428663 10 1 0 1.198443 -0.882220 6.185195 11 1 0 -0.706061 0.393933 4.110554 12 1 0 2.243362 -0.484804 4.098393 13 1 0 2.170844 -0.355301 1.692466 14 1 0 -0.756613 0.511956 1.986183 15 1 0 0.358482 0.944533 -0.375907 16 1 0 0.733449 -0.792985 -0.388034 17 1 0 -0.948370 -0.243117 -0.380146 18 6 0 -0.972648 -1.843439 2.171632 19 6 0 0.013194 -2.858724 1.730287 20 8 0 0.612885 -3.394808 2.884688 21 6 0 -0.074098 -2.941763 4.001155 22 8 0 0.152155 -3.386578 5.105448 23 6 0 -1.023798 -1.905096 3.569246 24 1 0 -1.855317 -1.631278 4.202345 25 8 0 0.330119 -3.230287 0.633718 26 1 0 -1.805006 -1.596180 1.525533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506343 0.000000 3 C 2.536293 1.398284 0.000000 4 C 3.836088 2.456935 1.397514 0.000000 5 C 4.432266 2.927894 2.458253 1.393162 0.000000 6 C 5.941535 4.440321 3.843123 2.538903 1.517019 7 O 6.617028 5.159051 4.836242 3.679646 2.458206 8 H 6.633687 5.236007 4.885409 3.792396 2.760564 9 H 6.451720 4.953902 4.364456 3.083186 2.133770 10 H 6.335177 4.878342 4.017043 2.641829 2.150325 11 H 4.190122 2.736795 2.761218 2.144268 1.086484 12 H 4.658154 3.407040 2.132788 1.089385 2.131675 13 H 2.722659 2.137433 1.089039 2.135741 3.408799 14 H 2.202727 1.087504 2.128800 2.730156 2.708293 15 H 1.098647 2.147044 2.966286 4.275939 4.947539 16 H 1.093683 2.161499 2.763931 4.107564 4.902774 17 H 1.094537 2.164043 3.429352 4.603161 4.948416 18 C 2.996388 2.195591 2.819525 3.166353 3.041532 19 C 3.304174 2.844108 3.050014 3.518588 3.822957 20 O 4.454520 3.678873 3.397342 3.357291 3.611258 21 C 4.936352 3.834432 3.581298 3.092381 2.819150 22 O 6.096993 4.918098 4.481761 3.695749 3.287110 23 C 4.159551 2.989493 3.186798 2.885751 2.278111 24 H 4.872315 3.672016 3.978103 3.512671 2.505172 25 O 3.265404 3.337466 3.620440 4.377720 4.889377 26 H 2.858699 2.444939 3.475004 4.007305 3.797036 6 7 8 9 10 6 C 0.000000 7 O 1.417024 0.000000 8 H 1.925268 0.977523 0.000000 9 H 1.098850 2.022697 2.797504 0.000000 10 H 1.099454 2.086516 2.208589 1.770299 0.000000 11 H 2.205733 2.796720 3.260518 2.522020 3.091899 12 H 2.715691 3.956454 3.975282 3.244195 2.367390 13 H 4.661885 5.713347 5.671779 5.194205 4.626858 14 H 4.177199 4.771073 5.002512 4.559394 4.837114 15 H 6.454971 7.253815 7.378725 6.813806 6.862260 16 H 6.360107 7.058504 6.945202 6.973768 6.590259 17 H 6.434715 6.914428 6.916068 6.967613 6.936927 18 C 4.223204 4.379988 4.139671 5.063261 4.663289 19 C 4.890354 5.148916 4.695654 5.840996 5.015735 20 O 4.306488 4.524367 3.901318 5.353292 4.189191 21 C 3.227780 3.200159 2.548157 4.309132 3.260538 22 O 3.120023 2.870465 1.996017 4.204181 2.921024 23 C 3.092904 3.032991 2.751434 4.015623 3.581595 24 H 3.002670 2.549838 2.430151 3.800329 3.717288 25 O 6.023285 6.344250 5.879781 6.947992 6.089852 26 H 5.018993 5.073553 4.919559 5.758497 5.589535 11 12 13 14 15 11 H 0.000000 12 H 3.077568 0.000000 13 H 3.832112 2.410500 0.000000 14 H 2.128247 3.801948 3.067313 0.000000 15 H 4.643785 5.061140 3.041774 2.647646 0.000000 16 H 4.870139 4.743715 2.566350 3.091935 1.777559 17 H 4.542128 5.504804 3.746706 2.491269 1.765897 18 C 2.972594 3.987607 3.510797 2.372540 4.004329 19 C 4.094237 4.027043 3.305150 3.466925 4.361197 20 O 4.194868 3.549599 3.617628 4.236229 5.433790 21 C 3.396794 3.378864 4.130326 4.056367 5.869335 22 O 4.002326 3.715858 4.991212 5.074864 6.989016 23 C 2.383171 3.601605 4.016205 2.901657 5.059181 24 H 2.330384 4.257273 4.913001 3.272915 5.700534 25 O 5.128062 4.816860 3.574180 4.124867 4.295261 26 H 3.442465 4.923825 4.168337 2.399076 3.840752 16 17 18 19 20 16 H 0.000000 17 H 1.769444 0.000000 18 C 3.250555 3.012174 0.000000 19 C 3.045213 3.495702 1.482388 0.000000 20 O 4.182669 4.798939 2.330045 1.407004 0.000000 21 C 4.953217 5.219467 2.315354 2.274062 1.386973 22 O 6.102702 6.417496 3.500534 3.419014 2.268064 23 C 4.470433 4.285506 1.399908 2.316577 2.316591 24 H 5.336293 4.873270 2.224390 3.333021 3.307307 25 O 2.673404 3.403768 2.446575 1.200401 2.274619 26 H 3.278813 2.489220 1.082313 2.223014 3.305838 21 22 23 24 25 21 C 0.000000 22 O 1.211823 0.000000 23 C 1.470767 2.436714 0.000000 24 H 2.220494 2.815426 1.080377 0.000000 25 O 3.403861 4.477999 3.493787 4.479738 0.000000 26 H 3.306863 4.455536 2.209633 2.677515 2.832737 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.179565 -1.417320 -0.396700 2 6 0 -1.677885 -1.453937 -0.284066 3 6 0 -1.036639 -1.492845 0.957903 4 6 0 0.352900 -1.444121 1.098811 5 6 0 1.232582 -1.362667 0.021580 6 6 0 2.724014 -1.180016 0.230426 7 8 0 3.345084 -0.376285 -0.757625 8 1 0 3.155524 0.547758 -0.501184 9 1 0 3.203160 -2.167162 0.171847 10 1 0 2.907820 -0.787235 1.240741 11 1 0 0.957481 -1.823203 -0.923233 12 1 0 0.752440 -1.263880 2.096127 13 1 0 -1.643959 -1.350450 1.850591 14 1 0 -1.159414 -1.904733 -1.127059 15 1 0 -3.594435 -2.419876 -0.224105 16 1 0 -3.619472 -0.732250 0.333577 17 1 0 -3.501951 -1.099713 -1.393296 18 6 0 -0.943018 0.457371 -1.076210 19 6 0 -1.442682 1.367966 -0.018559 20 8 0 -0.327620 1.820465 0.710510 21 6 0 0.829432 1.427314 0.054495 22 8 0 1.919068 1.829611 0.399988 23 6 0 0.455263 0.504112 -1.027564 24 1 0 1.141101 0.311480 -1.839804 25 8 0 -2.555473 1.719280 0.262932 26 1 0 -1.533180 0.309551 -1.971341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0764529 0.6002652 0.4528555 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.8849872499 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000096 0.000056 -0.000122 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -689.106732432 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 -0.000025304 0.000024974 -0.000035612 2 6 -0.000000011 0.000079632 0.000003063 3 6 0.000046468 -0.000008898 0.000005166 4 6 -0.000018397 0.000015476 0.000001989 5 6 0.000007415 -0.000097852 -0.000023927 6 6 0.000045967 0.000062521 -0.000026489 7 8 0.000025440 -0.000043902 0.000058976 8 1 -0.000035408 0.000035750 -0.000044924 9 1 -0.000016467 -0.000007017 -0.000005310 10 1 0.000001281 0.000003118 0.000006433 11 1 0.000006311 0.000012175 0.000032553 12 1 0.000006783 0.000018244 -0.000005551 13 1 0.000004372 -0.000008303 0.000010355 14 1 -0.000016585 -0.000040611 0.000004619 15 1 0.000007040 -0.000017876 0.000005810 16 1 0.000001230 -0.000011077 0.000002080 17 1 -0.000000197 -0.000005366 0.000006008 18 6 -0.000077284 0.000002847 -0.000018700 19 6 0.000053257 -0.000023546 0.000198607 20 8 0.000063858 -0.000058490 -0.000191055 21 6 -0.000114125 0.000029151 0.000171752 22 8 0.000018984 0.000036648 -0.000106254 23 6 0.000039763 0.000055901 -0.000005357 24 1 -0.000030764 -0.000028293 -0.000020281 25 8 0.000002826 -0.000031565 -0.000025840 26 1 0.000003545 0.000006358 0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198607 RMS 0.000050916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119012 RMS 0.000028292 Search for a saddle point. Step number 67 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05498 0.00122 0.00237 0.00557 0.01430 Eigenvalues --- 0.01666 0.01965 0.02092 0.02259 0.02380 Eigenvalues --- 0.02614 0.03288 0.03611 0.04218 0.04613 Eigenvalues --- 0.05455 0.05596 0.05990 0.06559 0.06969 Eigenvalues --- 0.07160 0.07187 0.07608 0.09140 0.09485 Eigenvalues --- 0.11750 0.12746 0.13713 0.14168 0.15168 Eigenvalues --- 0.15691 0.15800 0.16029 0.16056 0.16223 Eigenvalues --- 0.17257 0.18500 0.20503 0.21726 0.22306 Eigenvalues --- 0.23997 0.24693 0.25755 0.27391 0.28625 Eigenvalues --- 0.32234 0.32494 0.33413 0.33603 0.33812 Eigenvalues --- 0.34359 0.34403 0.34464 0.34927 0.34951 Eigenvalues --- 0.34992 0.35229 0.35540 0.35688 0.35904 Eigenvalues --- 0.37159 0.41675 0.43752 0.44462 0.46222 Eigenvalues --- 0.47959 0.50558 0.53717 0.56933 0.73599 Eigenvalues --- 1.03083 1.03268 Eigenvectors required to have negative eigenvalues: R13 D50 D9 D45 D48 1 0.55371 0.23002 -0.22458 -0.21796 -0.20021 D44 D16 D46 D12 D61 1 -0.19038 0.18422 -0.14816 0.14716 0.14535 RFO step: Lambda0=5.911348118D-08 Lambda=-5.40395495D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114514 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84658 0.00002 0.00000 0.00004 0.00004 2.84662 R2 2.07614 -0.00001 0.00000 -0.00004 -0.00004 2.07610 R3 2.06676 0.00001 0.00000 0.00003 0.00003 2.06679 R4 2.06838 -0.00000 0.00000 -0.00001 -0.00001 2.06836 R5 2.64237 0.00003 0.00000 0.00009 0.00009 2.64246 R6 2.05508 -0.00001 0.00000 -0.00003 -0.00003 2.05505 R7 2.64092 -0.00001 0.00000 -0.00003 -0.00003 2.64088 R8 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R9 2.63269 0.00001 0.00000 0.00003 0.00003 2.63272 R10 2.05864 -0.00000 0.00000 -0.00000 -0.00000 2.05864 R11 2.86675 -0.00002 0.00000 -0.00002 -0.00002 2.86674 R12 2.05316 -0.00001 0.00000 -0.00002 -0.00002 2.05313 R13 4.30501 0.00003 0.00000 -0.00067 -0.00067 4.30434 R14 2.67779 0.00002 0.00000 -0.00000 -0.00000 2.67778 R15 2.07652 -0.00001 0.00000 -0.00004 -0.00004 2.07649 R16 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 R17 1.84725 -0.00003 0.00000 -0.00005 -0.00005 1.84720 R18 2.80131 0.00005 0.00000 0.00006 0.00006 2.80137 R19 2.64544 -0.00002 0.00000 0.00001 0.00001 2.64545 R20 2.04528 -0.00000 0.00000 0.00001 0.00001 2.04529 R21 2.65885 -0.00012 0.00000 -0.00007 -0.00007 2.65878 R22 2.26843 0.00004 0.00000 -0.00001 -0.00001 2.26842 R23 2.62100 0.00010 0.00000 0.00006 0.00006 2.62106 R24 2.29001 -0.00011 0.00000 -0.00010 -0.00010 2.28992 R25 2.77935 -0.00001 0.00000 0.00013 0.00013 2.77948 R26 2.04162 0.00000 0.00000 0.00003 0.00003 2.04164 A1 1.92040 0.00000 0.00000 0.00012 0.00012 1.92051 A2 1.94580 -0.00001 0.00000 -0.00019 -0.00019 1.94561 A3 1.94848 -0.00000 0.00000 -0.00008 -0.00008 1.94840 A4 1.89106 0.00000 0.00000 -0.00006 -0.00006 1.89100 A5 1.87194 0.00001 0.00000 0.00020 0.00020 1.87214 A6 1.88361 0.00000 0.00000 0.00003 0.00003 1.88364 A7 2.12265 0.00000 0.00000 0.00012 0.00012 2.12277 A8 2.01240 -0.00000 0.00000 0.00003 0.00003 2.01243 A9 2.04692 0.00000 0.00000 0.00004 0.00004 2.04695 A10 2.14667 -0.00000 0.00000 -0.00016 -0.00016 2.14650 A11 2.05860 0.00002 0.00000 0.00022 0.00022 2.05882 A12 2.05700 -0.00001 0.00000 -0.00004 -0.00004 2.05696 A13 2.15544 0.00005 0.00000 -0.00000 -0.00000 2.15544 A14 2.05188 -0.00003 0.00000 0.00001 0.00001 2.05189 A15 2.05627 -0.00002 0.00000 0.00005 0.00005 2.05632 A16 2.11925 -0.00002 0.00000 -0.00011 -0.00011 2.11914 A17 2.08030 0.00001 0.00000 0.00002 0.00002 2.08031 A18 1.76049 0.00008 0.00000 0.00008 0.00008 1.76057 A19 2.00389 0.00000 0.00000 -0.00014 -0.00014 2.00376 A20 1.87569 -0.00005 0.00000 0.00021 0.00021 1.87590 A21 1.43080 0.00000 0.00000 0.00026 0.00026 1.43107 A22 1.98581 -0.00002 0.00000 0.00003 0.00003 1.98583 A23 1.88934 0.00002 0.00000 0.00013 0.00013 1.88947 A24 1.91121 -0.00001 0.00000 -0.00012 -0.00012 1.91109 A25 1.85590 -0.00001 0.00000 -0.00005 -0.00005 1.85584 A26 1.94425 0.00001 0.00000 0.00001 0.00001 1.94426 A27 1.87237 0.00000 0.00000 0.00002 0.00002 1.87239 A28 1.84237 0.00001 0.00000 -0.00008 -0.00008 1.84229 A29 1.86646 -0.00004 0.00000 -0.00018 -0.00018 1.86627 A30 2.08310 0.00002 0.00000 -0.00008 -0.00008 2.08302 A31 2.18701 0.00001 0.00000 -0.00007 -0.00007 2.18694 A32 1.87562 0.00007 0.00000 0.00035 0.00035 1.87597 A33 2.29102 -0.00002 0.00000 -0.00003 -0.00003 2.29099 A34 2.11652 -0.00005 0.00000 -0.00032 -0.00032 2.11620 A35 1.90169 -0.00006 0.00000 -0.00032 -0.00032 1.90137 A36 2.11901 -0.00005 0.00000 -0.00032 -0.00032 2.11869 A37 1.88986 0.00002 0.00000 0.00020 0.00020 1.89006 A38 2.27429 0.00002 0.00000 0.00011 0.00011 2.27441 A39 1.90653 0.00005 0.00000 0.00013 0.00013 1.90666 A40 1.65965 -0.00003 0.00000 0.00007 0.00007 1.65972 A41 1.55432 -0.00000 0.00000 0.00029 0.00029 1.55460 A42 1.87615 -0.00000 0.00000 -0.00003 -0.00003 1.87613 A43 2.21680 -0.00001 0.00000 -0.00018 -0.00018 2.21662 A44 2.09848 -0.00000 0.00000 -0.00003 -0.00003 2.09846 D1 -1.35498 -0.00000 0.00000 0.00412 0.00412 -1.35086 D2 1.30532 0.00002 0.00000 0.00454 0.00454 1.30986 D3 0.74360 -0.00001 0.00000 0.00400 0.00400 0.74760 D4 -2.87929 0.00001 0.00000 0.00442 0.00442 -2.87486 D5 2.85187 -0.00001 0.00000 0.00385 0.00385 2.85572 D6 -0.77102 0.00001 0.00000 0.00427 0.00427 -0.76675 D7 -3.07048 -0.00001 0.00000 0.00031 0.00031 -3.07017 D8 -0.15215 0.00000 0.00000 0.00038 0.00038 -0.15177 D9 0.56141 -0.00002 0.00000 -0.00012 -0.00012 0.56129 D10 -2.80345 -0.00001 0.00000 -0.00005 -0.00005 -2.80349 D11 -0.00879 0.00000 0.00000 -0.00033 -0.00033 -0.00912 D12 2.91637 0.00003 0.00000 -0.00001 -0.00001 2.91636 D13 -2.92731 -0.00001 0.00000 -0.00043 -0.00043 -2.92774 D14 -0.00215 0.00001 0.00000 -0.00011 -0.00011 -0.00226 D15 3.03896 0.00003 0.00000 0.00031 0.00031 3.03927 D16 -0.54268 -0.00000 0.00000 -0.00032 -0.00032 -0.54300 D17 0.97260 0.00005 0.00000 0.00004 0.00004 0.97264 D18 0.11431 0.00001 0.00000 -0.00000 -0.00000 0.11430 D19 2.81585 -0.00003 0.00000 -0.00063 -0.00063 2.81522 D20 -1.95205 0.00002 0.00000 -0.00028 -0.00028 -1.95233 D21 -2.52889 -0.00003 0.00000 -0.00020 -0.00020 -2.52909 D22 1.69543 -0.00002 0.00000 -0.00024 -0.00024 1.69519 D23 -0.34058 -0.00003 0.00000 -0.00026 -0.00026 -0.34084 D24 1.03484 0.00000 0.00000 0.00037 0.00037 1.03520 D25 -1.02403 0.00001 0.00000 0.00033 0.00033 -1.02370 D26 -3.06004 -0.00000 0.00000 0.00030 0.00030 -3.05973 D27 -0.52031 0.00002 0.00000 0.00001 0.00001 -0.52030 D28 -2.57918 0.00003 0.00000 -0.00002 -0.00002 -2.57920 D29 1.66800 0.00002 0.00000 -0.00005 -0.00005 1.66795 D30 -0.76654 0.00001 0.00000 0.00011 0.00011 -0.76643 D31 1.16263 0.00001 0.00000 0.00014 0.00014 1.16277 D32 -3.02138 0.00000 0.00000 0.00014 0.00014 -3.02124 D33 -3.00225 0.00002 0.00000 0.00009 0.00009 -3.00216 D34 -1.07307 0.00002 0.00000 0.00012 0.00012 -1.07295 D35 1.02610 0.00001 0.00000 0.00012 0.00012 1.02622 D36 1.29865 0.00002 0.00000 0.00016 0.00016 1.29881 D37 -3.05536 0.00001 0.00000 0.00019 0.00019 -3.05517 D38 -0.95619 0.00001 0.00000 0.00019 0.00019 -0.95599 D39 1.40111 -0.00005 0.00000 -0.00097 -0.00097 1.40014 D40 -2.80404 -0.00003 0.00000 -0.00082 -0.00082 -2.80486 D41 -0.76953 -0.00003 0.00000 -0.00083 -0.00083 -0.77036 D42 -0.10184 -0.00000 0.00000 -0.00003 -0.00003 -0.10187 D43 3.04720 -0.00001 0.00000 -0.00021 -0.00021 3.04699 D44 -2.71668 -0.00000 0.00000 0.00053 0.00053 -2.71615 D45 0.43236 -0.00001 0.00000 0.00036 0.00036 0.43271 D46 1.78705 -0.00002 0.00000 0.00022 0.00022 1.78727 D47 0.00617 -0.00001 0.00000 0.00011 0.00011 0.00628 D48 -2.68173 0.00002 0.00000 0.00063 0.00063 -2.68109 D49 -1.92136 -0.00002 0.00000 -0.00039 -0.00039 -1.92175 D50 2.58095 -0.00001 0.00000 -0.00051 -0.00051 2.58045 D51 -0.10695 0.00002 0.00000 0.00002 0.00002 -0.10693 D52 0.16239 0.00000 0.00000 -0.00009 -0.00009 0.16230 D53 -2.98575 0.00001 0.00000 0.00006 0.00006 -2.98569 D54 2.98898 -0.00001 0.00000 0.00050 0.00050 2.98949 D55 -0.15951 -0.00001 0.00000 0.00017 0.00017 -0.15934 D56 -1.86170 -0.00004 0.00000 -0.00032 -0.00032 -1.86202 D57 0.09338 0.00001 0.00000 -0.00016 -0.00016 0.09322 D58 2.81791 -0.00002 0.00000 -0.00069 -0.00069 2.81722 D59 1.27217 -0.00004 0.00000 -0.00069 -0.00069 1.27148 D60 -3.05594 0.00001 0.00000 -0.00053 -0.00053 -3.05647 D61 -0.33141 -0.00002 0.00000 -0.00106 -0.00106 -0.33247 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006590 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-2.406402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052014 -0.036648 0.012317 2 6 0 0.066518 -0.022975 1.518552 3 6 0 1.259519 -0.121773 2.241267 4 6 0 1.300137 -0.195510 3.636225 5 6 0 0.163330 -0.167445 4.441100 6 6 0 0.250396 -0.381984 5.940338 7 8 0 -0.857259 -1.079532 6.482996 8 1 0 -0.688844 -2.024254 6.296899 9 1 0 0.265109 0.602256 6.428684 10 1 0 1.198421 -0.882161 6.185018 11 1 0 -0.706187 0.393974 4.110692 12 1 0 2.243353 -0.484267 4.098521 13 1 0 2.171122 -0.354214 1.692667 14 1 0 -0.756961 0.511398 1.986482 15 1 0 0.361797 0.943255 -0.376017 16 1 0 0.730325 -0.795602 -0.387762 17 1 0 -0.949515 -0.239630 -0.379775 18 6 0 -0.972324 -1.843366 2.171437 19 6 0 0.013451 -2.858909 1.730422 20 8 0 0.613141 -3.395152 2.884704 21 6 0 -0.073879 -2.941728 4.001036 22 8 0 0.152737 -3.386262 5.105312 23 6 0 -1.023559 -1.904975 3.569054 24 1 0 -1.855373 -1.631471 4.201925 25 8 0 0.330354 -3.230810 0.633969 26 1 0 -1.804792 -1.596514 1.525314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506366 0.000000 3 C 2.536441 1.398331 0.000000 4 C 3.836112 2.456852 1.397496 0.000000 5 C 4.432112 2.927718 2.458248 1.393177 0.000000 6 C 5.941384 4.440146 3.843068 2.538832 1.517011 7 O 6.616953 5.159010 4.836353 3.679667 2.458219 8 H 6.632904 5.235293 4.885049 3.792036 2.760059 9 H 6.451618 4.953762 4.364348 3.083106 2.133844 10 H 6.334933 4.878044 4.016852 2.641625 2.150228 11 H 4.190105 2.736807 2.761294 2.144282 1.086471 12 H 4.658260 3.406999 2.132774 1.089383 2.131721 13 H 2.723057 2.137614 1.089041 2.135701 3.408812 14 H 2.202753 1.087488 2.128852 2.730022 2.707935 15 H 1.098625 2.147132 2.964854 4.274968 4.947490 16 H 1.093700 2.161394 2.765120 4.108196 4.902446 17 H 1.094531 2.164003 3.429808 4.603383 4.948179 18 C 2.995880 2.195285 2.819554 3.166245 3.041347 19 C 3.304319 2.844333 3.050502 3.518713 3.822855 20 O 4.454775 3.679233 3.398063 3.357746 3.611481 21 C 4.936113 3.834261 3.581464 3.092365 2.818966 22 O 6.096610 4.917721 4.481586 3.695354 3.286650 23 C 4.159072 2.989106 3.186734 2.885541 2.277758 24 H 4.871797 3.671706 3.978181 3.512726 2.505143 25 O 3.265976 3.338009 3.621169 4.378021 4.889412 26 H 2.858333 2.444969 3.475263 4.007410 3.797045 6 7 8 9 10 6 C 0.000000 7 O 1.417021 0.000000 8 H 1.925190 0.977494 0.000000 9 H 1.098830 2.022640 2.797490 0.000000 10 H 1.099453 2.086520 2.208770 1.770294 0.000000 11 H 2.205621 2.796760 3.260004 2.521881 3.091744 12 H 2.715628 3.956495 3.975199 3.244017 2.367208 13 H 4.661831 5.713530 5.671630 5.193995 4.626672 14 H 4.176826 4.770718 5.001386 4.559172 4.836655 15 H 6.454844 7.254227 7.378194 6.813926 6.861433 16 H 6.359738 7.057503 6.943221 6.973835 6.589996 17 H 6.434585 6.914591 6.915982 6.967008 6.937073 18 C 4.223186 4.380207 4.139144 5.063246 4.663140 19 C 4.890266 5.148910 4.694953 5.840948 5.015487 20 O 4.306700 4.524585 3.900974 5.353522 4.189242 21 C 3.227745 3.200247 2.547730 4.309085 3.260421 22 O 3.119694 2.870384 1.995796 4.203834 2.920572 23 C 3.092807 3.033162 2.750891 4.015515 3.581426 24 H 3.002925 2.550324 2.429811 3.800584 3.717497 25 O 6.023268 6.344252 5.879057 6.948049 6.089650 26 H 5.019095 5.073824 4.918975 5.758656 5.589492 11 12 13 14 15 11 H 0.000000 12 H 3.077538 0.000000 13 H 3.832171 2.410449 0.000000 14 H 2.128059 3.801834 3.067455 0.000000 15 H 4.644659 5.059600 3.039167 2.649437 0.000000 16 H 4.869779 4.744778 2.568833 3.091489 1.777519 17 H 4.541471 5.505396 3.747869 2.490038 1.766004 18 C 2.972748 3.987653 3.511132 2.371814 4.004330 19 C 4.094486 4.027317 3.306125 3.466708 4.360605 20 O 4.195373 3.550239 3.618779 4.236168 5.432978 21 C 3.396873 3.379080 4.130838 4.055750 5.868687 22 O 4.002149 3.715626 4.991326 5.074091 6.988088 23 C 2.383121 3.601592 4.016426 2.900770 5.059170 24 H 2.330533 4.257502 4.913291 3.272092 5.701106 25 O 5.128458 4.817279 3.575482 4.125005 4.294634 26 H 3.442841 4.924019 4.168837 2.398732 3.841821 16 17 18 19 20 16 H 0.000000 17 H 1.769472 0.000000 18 C 3.247511 3.013499 0.000000 19 C 3.042671 3.498694 1.482421 0.000000 20 O 4.180961 4.801671 2.330341 1.406966 0.000000 21 C 4.951177 5.221070 2.315390 2.273802 1.387006 22 O 6.100737 6.418912 3.500558 3.418682 2.267851 23 C 4.468021 4.286269 1.399911 2.316451 2.316840 24 H 5.333830 4.873375 2.224311 3.332782 3.307447 25 O 2.670983 3.407771 2.446585 1.200394 2.274376 26 H 3.275384 2.490381 1.082319 2.222997 3.305971 21 22 23 24 25 21 C 0.000000 22 O 1.211772 0.000000 23 C 1.470835 2.436795 0.000000 24 H 2.220551 2.815653 1.080391 0.000000 25 O 3.403544 4.477568 3.493657 4.479464 0.000000 26 H 3.306789 4.455502 2.209602 2.677317 2.832714 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.179315 -1.417618 -0.396807 2 6 0 -1.677628 -1.454179 -0.283937 3 6 0 -1.036407 -1.493248 0.958093 4 6 0 0.353114 -1.444102 1.098853 5 6 0 1.232666 -1.362419 0.021515 6 6 0 2.724083 -1.179714 0.230364 7 8 0 3.345165 -0.375990 -0.757681 8 1 0 3.154785 0.547982 -0.501701 9 1 0 3.203376 -2.166772 0.171872 10 1 0 2.907733 -0.786845 1.240673 11 1 0 0.957754 -1.823315 -0.923164 12 1 0 0.752714 -1.264012 2.096171 13 1 0 -1.643634 -1.351405 1.850934 14 1 0 -1.158960 -1.904441 -1.127072 15 1 0 -3.594566 -2.419310 -0.220292 16 1 0 -3.618909 -0.729583 0.330891 17 1 0 -3.501474 -1.103604 -1.394608 18 6 0 -0.943306 0.456997 -1.076055 19 6 0 -1.442687 1.367984 -0.018560 20 8 0 -0.327765 1.820860 0.710415 21 6 0 0.829170 1.427327 0.054351 22 8 0 1.918736 1.829456 0.400081 23 6 0 0.454980 0.503827 -1.027539 24 1 0 1.140611 0.311466 -1.840037 25 8 0 -2.555382 1.719588 0.262920 26 1 0 -1.533490 0.309394 -1.971215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0763583 0.6003038 0.4528631 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.8910147986 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000034 -0.000011 -0.000038 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -689.106732681 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 0.000001229 0.000005081 -0.000022896 2 6 -0.000049675 0.000025953 0.000002058 3 6 0.000042439 -0.000016181 0.000040325 4 6 0.000008891 0.000041222 -0.000049291 5 6 -0.000031891 -0.000097467 -0.000007159 6 6 0.000049605 0.000026976 -0.000019164 7 8 0.000016258 -0.000014521 0.000042931 8 1 -0.000021122 0.000002376 -0.000025253 9 1 -0.000014411 0.000005388 -0.000012341 10 1 0.000002635 -0.000000160 0.000018932 11 1 -0.000000865 0.000015759 0.000015096 12 1 0.000004566 0.000013597 -0.000001480 13 1 -0.000007471 -0.000011863 -0.000003224 14 1 0.000004846 -0.000002477 0.000007485 15 1 -0.000001932 -0.000009500 0.000000867 16 1 0.000002406 -0.000005070 -0.000008134 17 1 0.000002894 -0.000000700 0.000004089 18 6 -0.000017240 -0.000018737 -0.000047459 19 6 0.000087190 -0.000074554 0.000133453 20 8 -0.000052754 0.000065173 -0.000172679 21 6 -0.000051158 0.000023322 0.000151108 22 8 -0.000023506 0.000019617 -0.000010661 23 6 0.000064043 0.000039399 0.000073439 24 1 -0.000018829 -0.000030157 -0.000014129 25 8 -0.000005891 -0.000008116 -0.000093104 26 1 0.000009741 0.000005638 -0.000002808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172679 RMS 0.000043890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108422 RMS 0.000021847 Search for a saddle point. Step number 68 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 63 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05499 0.00034 0.00239 0.00571 0.01448 Eigenvalues --- 0.01666 0.01954 0.02098 0.02259 0.02386 Eigenvalues --- 0.02678 0.03291 0.03611 0.04222 0.04628 Eigenvalues --- 0.05457 0.05610 0.05990 0.06559 0.06968 Eigenvalues --- 0.07149 0.07167 0.07606 0.09140 0.09482 Eigenvalues --- 0.11762 0.12746 0.13713 0.14172 0.15167 Eigenvalues --- 0.15691 0.15800 0.16029 0.16055 0.16223 Eigenvalues --- 0.17258 0.18498 0.20489 0.21721 0.22296 Eigenvalues --- 0.23960 0.24748 0.25763 0.27392 0.28628 Eigenvalues --- 0.32234 0.32490 0.33413 0.33585 0.33809 Eigenvalues --- 0.34356 0.34400 0.34464 0.34927 0.34951 Eigenvalues --- 0.34992 0.35229 0.35541 0.35686 0.35905 Eigenvalues --- 0.37050 0.41658 0.43741 0.44452 0.46218 Eigenvalues --- 0.47959 0.50559 0.53715 0.56850 0.73582 Eigenvalues --- 1.03060 1.03261 Eigenvectors required to have negative eigenvalues: R13 D50 D9 D45 D48 1 0.54748 0.23272 -0.22618 -0.22015 -0.20061 D44 D16 D46 D10 D12 1 -0.19314 0.18327 -0.14791 -0.14668 0.14586 RFO step: Lambda0=2.450684669D-09 Lambda=-1.07606584D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00596338 RMS(Int)= 0.00005212 Iteration 2 RMS(Cart)= 0.00005391 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84662 0.00002 0.00000 0.00042 0.00042 2.84704 R2 2.07610 -0.00001 0.00000 -0.00011 -0.00011 2.07599 R3 2.06679 0.00001 0.00000 0.00017 0.00017 2.06696 R4 2.06836 -0.00001 0.00000 -0.00011 -0.00011 2.06826 R5 2.64246 0.00003 0.00000 0.00013 0.00013 2.64260 R6 2.05505 -0.00000 0.00000 -0.00004 -0.00004 2.05501 R7 2.64088 -0.00003 0.00000 -0.00015 -0.00015 2.64073 R8 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R9 2.63272 0.00003 0.00000 0.00013 0.00013 2.63285 R10 2.05864 -0.00000 0.00000 0.00001 0.00001 2.05864 R11 2.86674 0.00001 0.00000 0.00001 0.00001 2.86674 R12 2.05313 0.00000 0.00000 0.00007 0.00007 2.05320 R13 4.30434 -0.00002 0.00000 0.00157 0.00157 4.30591 R14 2.67778 0.00002 0.00000 0.00015 0.00015 2.67793 R15 2.07649 -0.00000 0.00000 -0.00002 -0.00002 2.07646 R16 2.07767 0.00001 0.00000 0.00008 0.00008 2.07775 R17 1.84720 0.00000 0.00000 -0.00003 -0.00003 1.84717 R18 2.80137 0.00002 0.00000 0.00026 0.00026 2.80163 R19 2.64545 0.00006 0.00000 0.00048 0.00048 2.64593 R20 2.04529 -0.00000 0.00000 -0.00001 -0.00001 2.04528 R21 2.65878 -0.00010 0.00000 -0.00094 -0.00094 2.65784 R22 2.26842 0.00009 0.00000 0.00035 0.00035 2.26877 R23 2.62106 0.00011 0.00000 0.00115 0.00115 2.62221 R24 2.28992 -0.00002 0.00000 -0.00012 -0.00012 2.28979 R25 2.77948 -0.00006 0.00000 -0.00076 -0.00076 2.77871 R26 2.04164 -0.00000 0.00000 0.00000 0.00000 2.04165 A1 1.92051 0.00000 0.00000 0.00045 0.00045 1.92097 A2 1.94561 0.00001 0.00000 -0.00024 -0.00024 1.94537 A3 1.94840 -0.00000 0.00000 -0.00047 -0.00047 1.94792 A4 1.89100 -0.00000 0.00000 -0.00032 -0.00032 1.89068 A5 1.87214 0.00000 0.00000 0.00039 0.00039 1.87253 A6 1.88364 -0.00000 0.00000 0.00021 0.00021 1.88385 A7 2.12277 -0.00002 0.00000 -0.00016 -0.00016 2.12261 A8 2.01243 0.00002 0.00000 0.00046 0.00046 2.01289 A9 2.04695 -0.00000 0.00000 -0.00032 -0.00032 2.04663 A10 2.14650 0.00000 0.00000 -0.00026 -0.00026 2.14625 A11 2.05882 -0.00000 0.00000 0.00021 0.00021 2.05903 A12 2.05696 0.00000 0.00000 -0.00003 -0.00003 2.05694 A13 2.15544 0.00001 0.00000 0.00042 0.00042 2.15585 A14 2.05189 -0.00000 0.00000 -0.00026 -0.00026 2.05163 A15 2.05632 -0.00000 0.00000 -0.00017 -0.00017 2.05615 A16 2.11914 -0.00001 0.00000 -0.00016 -0.00016 2.11898 A17 2.08031 -0.00000 0.00000 0.00015 0.00015 2.08047 A18 1.76057 0.00001 0.00000 0.00006 0.00006 1.76063 A19 2.00376 0.00000 0.00000 -0.00018 -0.00018 2.00358 A20 1.87590 0.00000 0.00000 0.00082 0.00082 1.87672 A21 1.43107 -0.00000 0.00000 -0.00047 -0.00047 1.43060 A22 1.98583 0.00000 0.00000 0.00004 0.00004 1.98587 A23 1.88947 -0.00001 0.00000 -0.00032 -0.00032 1.88915 A24 1.91109 0.00001 0.00000 0.00046 0.00046 1.91156 A25 1.85584 -0.00000 0.00000 -0.00007 -0.00007 1.85577 A26 1.94426 -0.00001 0.00000 -0.00019 -0.00019 1.94408 A27 1.87239 0.00000 0.00000 0.00005 0.00005 1.87244 A28 1.84229 0.00001 0.00000 0.00041 0.00041 1.84271 A29 1.86627 0.00001 0.00000 0.00007 0.00007 1.86634 A30 2.08302 -0.00001 0.00000 -0.00037 -0.00037 2.08265 A31 2.18694 0.00000 0.00000 0.00020 0.00020 2.18714 A32 1.87597 -0.00003 0.00000 -0.00044 -0.00044 1.87553 A33 2.29099 -0.00003 0.00000 -0.00049 -0.00049 2.29050 A34 2.11620 0.00005 0.00000 0.00093 0.00093 2.11713 A35 1.90137 0.00006 0.00000 0.00084 0.00084 1.90220 A36 2.11869 0.00005 0.00000 0.00058 0.00058 2.11928 A37 1.89006 -0.00004 0.00000 -0.00077 -0.00077 1.88929 A38 2.27441 -0.00000 0.00000 0.00019 0.00019 2.27460 A39 1.90666 0.00000 0.00000 -0.00009 -0.00009 1.90657 A40 1.65972 -0.00001 0.00000 -0.00086 -0.00086 1.65886 A41 1.55460 0.00002 0.00000 0.00100 0.00100 1.55560 A42 1.87613 0.00001 0.00000 0.00035 0.00035 1.87648 A43 2.21662 -0.00000 0.00000 -0.00014 -0.00014 2.21648 A44 2.09846 -0.00001 0.00000 -0.00034 -0.00034 2.09812 D1 -1.35086 0.00000 0.00000 0.02039 0.02039 -1.33047 D2 1.30986 -0.00000 0.00000 0.02025 0.02025 1.33011 D3 0.74760 0.00000 0.00000 0.02013 0.02013 0.76773 D4 -2.87486 -0.00000 0.00000 0.01999 0.01999 -2.85487 D5 2.85572 0.00000 0.00000 0.01990 0.01990 2.87561 D6 -0.76675 -0.00000 0.00000 0.01976 0.01976 -0.74699 D7 -3.07017 -0.00000 0.00000 0.00027 0.00027 -3.06990 D8 -0.15177 0.00000 0.00000 -0.00012 -0.00012 -0.15190 D9 0.56129 -0.00000 0.00000 0.00020 0.00020 0.56150 D10 -2.80349 0.00000 0.00000 -0.00019 -0.00019 -2.80368 D11 -0.00912 0.00002 0.00000 0.00027 0.00027 -0.00885 D12 2.91636 0.00002 0.00000 0.00021 0.00021 2.91657 D13 -2.92774 0.00001 0.00000 0.00064 0.00064 -2.92710 D14 -0.00226 0.00001 0.00000 0.00058 0.00058 -0.00168 D15 3.03927 0.00001 0.00000 0.00002 0.00002 3.03930 D16 -0.54300 -0.00000 0.00000 -0.00051 -0.00051 -0.54351 D17 0.97264 0.00000 0.00000 -0.00099 -0.00099 0.97164 D18 0.11430 0.00001 0.00000 0.00009 0.00009 0.11440 D19 2.81522 -0.00001 0.00000 -0.00044 -0.00044 2.81478 D20 -1.95233 0.00000 0.00000 -0.00092 -0.00092 -1.95326 D21 -2.52909 -0.00001 0.00000 -0.00133 -0.00133 -2.53042 D22 1.69519 -0.00001 0.00000 -0.00104 -0.00104 1.69415 D23 -0.34084 -0.00001 0.00000 -0.00117 -0.00117 -0.34201 D24 1.03520 0.00001 0.00000 -0.00089 -0.00089 1.03431 D25 -1.02370 0.00001 0.00000 -0.00061 -0.00061 -1.02431 D26 -3.05973 0.00001 0.00000 -0.00074 -0.00074 -3.06047 D27 -0.52030 0.00000 0.00000 -0.00068 -0.00068 -0.52098 D28 -2.57920 0.00001 0.00000 -0.00040 -0.00040 -2.57960 D29 1.66795 0.00000 0.00000 -0.00053 -0.00053 1.66742 D30 -0.76643 0.00002 0.00000 0.00241 0.00241 -0.76402 D31 1.16277 0.00002 0.00000 0.00243 0.00243 1.16520 D32 -3.02124 0.00001 0.00000 0.00215 0.00215 -3.01909 D33 -3.00216 0.00001 0.00000 0.00217 0.00217 -2.99999 D34 -1.07295 0.00002 0.00000 0.00218 0.00218 -1.07077 D35 1.02622 0.00001 0.00000 0.00191 0.00190 1.02813 D36 1.29881 0.00001 0.00000 0.00250 0.00250 1.30131 D37 -3.05517 0.00002 0.00000 0.00252 0.00252 -3.05265 D38 -0.95599 0.00001 0.00000 0.00224 0.00224 -0.95375 D39 1.40014 -0.00001 0.00000 -0.00163 -0.00163 1.39852 D40 -2.80486 -0.00002 0.00000 -0.00205 -0.00205 -2.80692 D41 -0.77036 -0.00003 0.00000 -0.00213 -0.00213 -0.77249 D42 -0.10187 0.00000 0.00000 0.00062 0.00062 -0.10125 D43 3.04699 0.00000 0.00000 0.00024 0.00024 3.04723 D44 -2.71615 -0.00000 0.00000 0.00069 0.00069 -2.71545 D45 0.43271 -0.00001 0.00000 0.00031 0.00031 0.43303 D46 1.78727 -0.00001 0.00000 -0.00144 -0.00144 1.78583 D47 0.00628 -0.00001 0.00000 -0.00059 -0.00059 0.00569 D48 -2.68109 0.00001 0.00000 -0.00023 -0.00023 -2.68132 D49 -1.92175 -0.00001 0.00000 -0.00174 -0.00174 -1.92349 D50 2.58045 -0.00000 0.00000 -0.00089 -0.00089 2.57956 D51 -0.10693 0.00002 0.00000 -0.00053 -0.00053 -0.10746 D52 0.16230 0.00000 0.00000 -0.00038 -0.00038 0.16191 D53 -2.98569 0.00000 0.00000 -0.00006 -0.00006 -2.98574 D54 2.98949 -0.00001 0.00000 -0.00054 -0.00054 2.98895 D55 -0.15934 -0.00000 0.00000 0.00003 0.00003 -0.15931 D56 -1.86202 -0.00000 0.00000 0.00061 0.00061 -1.86141 D57 0.09322 -0.00000 0.00000 0.00027 0.00027 0.09349 D58 2.81722 -0.00002 0.00000 -0.00001 -0.00001 2.81721 D59 1.27148 0.00001 0.00000 0.00124 0.00124 1.27272 D60 -3.05647 0.00001 0.00000 0.00090 0.00090 -3.05557 D61 -0.33247 -0.00001 0.00000 0.00062 0.00062 -0.33185 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.035992 0.001800 NO RMS Displacement 0.005963 0.001200 NO Predicted change in Energy=-5.368079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050194 -0.036466 0.012314 2 6 0 0.065012 -0.022602 1.518765 3 6 0 1.258440 -0.120196 2.241075 4 6 0 1.299278 -0.194045 3.635940 5 6 0 0.162785 -0.167655 4.441430 6 6 0 0.251147 -0.382295 5.940582 7 8 0 -0.856019 -1.080023 6.484214 8 1 0 -0.688764 -2.024670 6.296769 9 1 0 0.265868 0.602055 6.428678 10 1 0 1.199409 -0.882273 6.184939 11 1 0 -0.707606 0.392989 4.111896 12 1 0 2.243028 -0.481666 4.097865 13 1 0 2.170155 -0.351935 1.692366 14 1 0 -0.758601 0.511031 1.987251 15 1 0 0.378869 0.936891 -0.376782 16 1 0 0.713934 -0.808542 -0.387337 17 1 0 -0.955145 -0.220584 -0.379182 18 6 0 -0.970498 -1.844641 2.170246 19 6 0 0.017274 -2.859128 1.730820 20 8 0 0.614893 -3.394339 2.886050 21 6 0 -0.074278 -2.941504 4.002049 22 8 0 0.150370 -3.385996 5.106673 23 6 0 -1.023672 -1.905903 3.568057 24 1 0 -1.856753 -1.633045 4.199543 25 8 0 0.335997 -3.230433 0.634489 26 1 0 -1.802286 -1.599325 1.522668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506588 0.000000 3 C 2.536581 1.398401 0.000000 4 C 3.836106 2.456672 1.397416 0.000000 5 C 4.432489 2.927896 2.458511 1.393243 0.000000 6 C 5.941746 4.440326 3.843135 2.538777 1.517015 7 O 6.617834 5.159663 4.836986 3.680071 2.458321 8 H 6.632752 5.235053 4.885415 3.792559 2.759696 9 H 6.451663 4.953563 4.363814 3.082385 2.133597 10 H 6.335408 4.878430 4.017252 2.642163 2.150603 11 H 4.191094 2.737515 2.762005 2.144464 1.086506 12 H 4.658159 3.406795 2.132544 1.089387 2.131678 13 H 2.723294 2.137808 1.089040 2.135611 3.408936 14 H 2.203243 1.087466 2.128691 2.729501 2.707870 15 H 1.098566 2.147611 2.957068 4.269439 4.947917 16 H 1.093788 2.161486 2.771074 4.111811 4.902192 17 H 1.094475 2.163821 3.431587 4.604817 4.948825 18 C 2.994658 2.194660 2.819023 3.166166 3.042185 19 C 3.304809 2.844842 3.050017 3.517909 3.822644 20 O 4.455621 3.679735 3.398553 3.357469 3.610415 21 C 4.936874 3.834852 3.582869 3.093416 2.818420 22 O 6.097694 4.918617 4.483851 3.697512 3.286399 23 C 4.158280 2.988588 3.187110 2.886375 2.278588 24 H 4.870153 3.670596 3.978534 3.514100 2.506872 25 O 3.266528 3.338496 3.620165 4.376788 4.889111 26 H 2.855763 2.443946 3.474475 4.007546 3.798730 6 7 8 9 10 6 C 0.000000 7 O 1.417102 0.000000 8 H 1.925538 0.977480 0.000000 9 H 1.098817 2.022647 2.797929 0.000000 10 H 1.099495 2.086493 2.209699 1.770350 0.000000 11 H 2.205530 2.796369 3.258696 2.521674 3.092007 12 H 2.715340 3.956866 3.976361 3.242886 2.367595 13 H 4.661636 5.713987 5.672035 5.193174 4.626750 14 H 4.176895 4.771124 5.000661 4.558958 4.836909 15 H 6.454894 7.257145 7.378819 6.814630 6.858486 16 H 6.359120 7.053840 6.937132 6.974855 6.590594 17 H 6.435892 6.917707 6.920550 6.965240 6.940291 18 C 4.224489 4.382701 4.140046 5.064501 4.663948 19 C 4.889938 5.150011 4.694966 5.840502 5.014437 20 O 4.305216 4.523983 3.899810 5.351934 4.187457 21 C 3.226975 3.199590 2.546355 4.308253 3.260019 22 O 3.118939 2.868440 1.993410 4.203045 2.920919 23 C 3.094417 3.035482 2.751752 4.016954 3.583012 24 H 3.006465 2.554804 2.432268 3.803976 3.720965 25 O 6.022766 6.345427 5.879236 6.947339 6.088254 26 H 5.021525 5.077601 4.920660 5.761273 5.591163 11 12 13 14 15 11 H 0.000000 12 H 3.077574 0.000000 13 H 3.832825 2.410096 0.000000 14 H 2.128533 3.801304 3.067454 0.000000 15 H 4.650214 5.050729 3.025087 2.657790 0.000000 16 H 4.869040 4.749948 2.579580 3.090032 1.777334 17 H 4.539552 5.508215 3.751809 2.484733 1.766168 18 C 2.974240 3.987501 3.510020 2.372252 4.005629 19 C 4.095270 4.026066 3.304904 3.467811 4.356891 20 O 4.194705 3.550067 3.619385 4.236301 5.427830 21 C 3.395882 3.380812 4.132551 4.055578 5.866980 22 O 4.000803 3.719146 4.994252 5.073839 6.986261 23 C 2.383393 3.602842 4.016661 2.900135 5.060668 24 H 2.330886 4.259602 4.913569 3.270663 5.704851 25 O 5.129391 4.815336 3.573373 4.126338 4.288484 26 H 3.445539 4.923958 4.167141 2.399734 3.846783 16 17 18 19 20 16 H 0.000000 17 H 1.769629 0.000000 18 C 3.232962 3.022810 0.000000 19 C 3.029327 3.515626 1.482556 0.000000 20 O 4.172675 4.816585 2.329680 1.406470 0.000000 21 C 4.943431 5.232067 2.315561 2.274566 1.387612 22 O 6.094671 6.429355 3.500675 3.419311 2.268704 23 C 4.457423 4.292517 1.400164 2.316819 2.316348 24 H 5.322377 4.875722 2.224470 3.333144 3.307031 25 O 2.655658 3.428377 2.446610 1.200580 2.274682 26 H 3.256504 2.497121 1.082316 2.222887 3.305093 21 22 23 24 25 21 C 0.000000 22 O 1.211707 0.000000 23 C 1.470431 2.436470 0.000000 24 H 2.219975 2.815007 1.080393 0.000000 25 O 3.404741 4.478737 3.494124 4.479889 0.000000 26 H 3.306779 4.455350 2.209943 2.677641 2.832248 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.179876 -1.416617 -0.398570 2 6 0 -1.678027 -1.453851 -0.285127 3 6 0 -1.037460 -1.493502 0.957302 4 6 0 0.351948 -1.444653 1.098476 5 6 0 1.232306 -1.362417 0.021752 6 6 0 2.723580 -1.180123 0.232004 7 8 0 3.346044 -0.377204 -0.755941 8 1 0 3.154680 0.547084 -0.501894 9 1 0 3.202287 -2.167497 0.174266 10 1 0 2.906867 -0.786821 1.242256 11 1 0 0.958322 -1.823036 -0.923371 12 1 0 0.751036 -1.265178 2.096114 13 1 0 -1.644903 -1.351523 1.849974 14 1 0 -1.158811 -1.904151 -1.127876 15 1 0 -3.597497 -2.413518 -0.202024 16 1 0 -3.617835 -0.713332 0.315540 17 1 0 -3.501051 -1.121559 -1.402395 18 6 0 -0.944522 0.457813 -1.075092 19 6 0 -1.442311 1.368439 -0.016348 20 8 0 -0.326269 1.820619 0.710385 21 6 0 0.830451 1.427036 0.052693 22 8 0 1.920583 1.829188 0.396379 23 6 0 0.454097 0.504045 -1.028330 24 1 0 1.138498 0.311664 -1.841862 25 8 0 -2.554934 1.719845 0.266454 26 1 0 -1.536099 0.311260 -1.969500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0764759 0.6001866 0.4527721 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.8573580261 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000049 -0.000027 0.000172 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106731199 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.000001550 -0.000024419 0.000031357 2 6 -0.000055832 -0.000035254 -0.000060740 3 6 0.000013880 -0.000056259 0.000078487 4 6 0.000062667 -0.000012443 -0.000023773 5 6 -0.000043746 -0.000071483 -0.000045285 6 6 -0.000041774 -0.000074778 0.000025708 7 8 -0.000005939 0.000102006 -0.000002332 8 1 0.000023578 0.000010561 -0.000020366 9 1 -0.000007386 0.000002739 0.000012116 10 1 0.000002196 0.000022259 -0.000027515 11 1 0.000019051 -0.000004724 0.000014145 12 1 0.000002779 0.000012989 0.000012395 13 1 0.000002116 0.000016061 -0.000011939 14 1 0.000004531 0.000008152 0.000002370 15 1 -0.000028060 0.000012731 0.000008697 16 1 0.000009848 0.000018368 0.000011944 17 1 -0.000013795 -0.000019729 -0.000017080 18 6 0.000001191 0.000116036 -0.000024570 19 6 -0.000133342 0.000054024 0.000139048 20 8 0.000213220 -0.000185528 0.000073773 21 6 -0.000095684 0.000023221 -0.000241352 22 8 0.000125874 -0.000082460 -0.000093269 23 6 -0.000036619 0.000159732 -0.000008842 24 1 -0.000023804 0.000011266 -0.000018847 25 8 0.000037122 -0.000002015 0.000160172 26 1 -0.000033623 -0.000001057 0.000025697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241352 RMS 0.000067299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275076 RMS 0.000065148 Search for a saddle point. Step number 69 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 63 64 65 66 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 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 --- -0.05581 0.00110 0.00290 0.00603 0.01437 Eigenvalues --- 0.01666 0.01941 0.02112 0.02262 0.02393 Eigenvalues --- 0.02725 0.03292 0.03618 0.04224 0.04643 Eigenvalues --- 0.05457 0.05631 0.05991 0.06559 0.06968 Eigenvalues --- 0.07112 0.07178 0.07608 0.09139 0.09463 Eigenvalues --- 0.11764 0.12746 0.13713 0.14173 0.15152 Eigenvalues --- 0.15688 0.15797 0.16028 0.16056 0.16223 Eigenvalues --- 0.17259 0.18469 0.20455 0.21717 0.22239 Eigenvalues --- 0.23901 0.24766 0.25804 0.27389 0.28651 Eigenvalues --- 0.32216 0.32476 0.33409 0.33519 0.33800 Eigenvalues --- 0.34347 0.34393 0.34465 0.34927 0.34950 Eigenvalues --- 0.34992 0.35223 0.35539 0.35669 0.35899 Eigenvalues --- 0.36760 0.41619 0.43722 0.44440 0.46208 Eigenvalues --- 0.47962 0.50562 0.53716 0.56712 0.73572 Eigenvalues --- 1.02989 1.03251 Eigenvectors required to have negative eigenvalues: R13 D50 D9 D45 D48 1 0.55396 0.22782 -0.22209 -0.21448 -0.20146 D44 D16 D1 D3 D61 1 -0.18759 0.18509 -0.16295 -0.15642 0.14737 RFO step: Lambda0=5.669921556D-07 Lambda=-4.07877671D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00521939 RMS(Int)= 0.00003881 Iteration 2 RMS(Cart)= 0.00004016 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84704 -0.00004 0.00000 -0.00035 -0.00035 2.84669 R2 2.07599 0.00000 0.00000 0.00008 0.00008 2.07607 R3 2.06696 -0.00001 0.00000 -0.00012 -0.00012 2.06684 R4 2.06826 0.00002 0.00000 0.00008 0.00008 2.06834 R5 2.64260 0.00007 0.00000 -0.00015 -0.00015 2.64245 R6 2.05501 0.00000 0.00000 0.00001 0.00001 2.05503 R7 2.64073 -0.00005 0.00000 0.00011 0.00011 2.64084 R8 2.05799 0.00000 0.00000 -0.00001 -0.00001 2.05798 R9 2.63285 -0.00001 0.00000 -0.00002 -0.00002 2.63283 R10 2.05864 0.00000 0.00000 -0.00001 -0.00001 2.05864 R11 2.86674 -0.00002 0.00000 0.00006 0.00006 2.86681 R12 2.05320 -0.00002 0.00000 -0.00005 -0.00005 2.05315 R13 4.30591 -0.00010 0.00000 -0.00239 -0.00239 4.30352 R14 2.67793 -0.00007 0.00000 -0.00009 -0.00009 2.67785 R15 2.07646 0.00001 0.00000 0.00001 0.00001 2.07647 R16 2.07775 -0.00002 0.00000 -0.00005 -0.00005 2.07769 R17 1.84717 -0.00000 0.00000 0.00003 0.00003 1.84720 R18 2.80163 0.00002 0.00000 -0.00031 -0.00031 2.80131 R19 2.64593 -0.00012 0.00000 -0.00036 -0.00036 2.64556 R20 2.04528 0.00001 0.00000 -0.00002 -0.00002 2.04526 R21 2.65784 -0.00005 0.00000 0.00074 0.00074 2.65858 R22 2.26877 -0.00013 0.00000 -0.00025 -0.00025 2.26852 R23 2.62221 -0.00013 0.00000 -0.00093 -0.00093 2.62128 R24 2.28979 -0.00003 0.00000 0.00008 0.00008 2.28987 R25 2.77871 0.00015 0.00000 0.00069 0.00069 2.77940 R26 2.04165 0.00001 0.00000 0.00000 0.00000 2.04165 A1 1.92097 -0.00002 0.00000 -0.00039 -0.00039 1.92058 A2 1.94537 -0.00001 0.00000 0.00021 0.00021 1.94558 A3 1.94792 0.00002 0.00000 0.00039 0.00039 1.94832 A4 1.89068 0.00001 0.00000 0.00026 0.00026 1.89094 A5 1.87253 -0.00000 0.00000 -0.00030 -0.00030 1.87223 A6 1.88385 0.00000 0.00000 -0.00019 -0.00019 1.88366 A7 2.12261 0.00002 0.00000 0.00021 0.00020 2.12281 A8 2.01289 -0.00001 0.00000 -0.00020 -0.00020 2.01269 A9 2.04663 -0.00000 0.00000 0.00035 0.00035 2.04698 A10 2.14625 -0.00007 0.00000 0.00026 0.00026 2.14651 A11 2.05903 0.00001 0.00000 -0.00020 -0.00020 2.05883 A12 2.05694 0.00005 0.00000 0.00006 0.00006 2.05699 A13 2.15585 -0.00016 0.00000 -0.00033 -0.00033 2.15552 A14 2.05163 0.00007 0.00000 0.00021 0.00021 2.05184 A15 2.05615 0.00008 0.00000 0.00011 0.00011 2.05626 A16 2.11898 0.00004 0.00000 0.00003 0.00003 2.11901 A17 2.08047 0.00000 0.00000 -0.00024 -0.00024 2.08023 A18 1.76063 -0.00013 0.00000 0.00024 0.00024 1.76087 A19 2.00358 -0.00003 0.00000 0.00008 0.00008 2.00366 A20 1.87672 0.00014 0.00000 -0.00052 -0.00052 1.87620 A21 1.43060 -0.00003 0.00000 0.00058 0.00058 1.43118 A22 1.98587 -0.00002 0.00000 0.00007 0.00007 1.98594 A23 1.88915 0.00002 0.00000 0.00017 0.00017 1.88932 A24 1.91156 -0.00002 0.00000 -0.00033 -0.00033 1.91122 A25 1.85577 -0.00003 0.00000 -0.00005 -0.00005 1.85572 A26 1.94408 0.00005 0.00000 0.00015 0.00015 1.94423 A27 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A28 1.84271 -0.00006 0.00000 -0.00024 -0.00024 1.84247 A29 1.86634 -0.00009 0.00000 0.00004 0.00004 1.86638 A30 2.08265 0.00007 0.00000 0.00053 0.00053 2.08318 A31 2.18714 0.00001 0.00000 0.00009 0.00009 2.18722 A32 1.87553 0.00021 0.00000 0.00034 0.00034 1.87587 A33 2.29050 0.00000 0.00000 0.00042 0.00042 2.29093 A34 2.11713 -0.00021 0.00000 -0.00076 -0.00076 2.11637 A35 1.90220 -0.00021 0.00000 -0.00067 -0.00067 1.90153 A36 2.11928 -0.00028 0.00000 -0.00042 -0.00042 2.11886 A37 1.88929 0.00015 0.00000 0.00062 0.00062 1.88991 A38 2.27460 0.00012 0.00000 -0.00021 -0.00021 2.27439 A39 1.90657 -0.00007 0.00000 0.00030 0.00030 1.90687 A40 1.65886 0.00007 0.00000 0.00089 0.00089 1.65976 A41 1.55560 0.00002 0.00000 -0.00071 -0.00071 1.55490 A42 1.87648 -0.00006 0.00000 -0.00039 -0.00039 1.87609 A43 2.21648 -0.00000 0.00000 0.00005 0.00005 2.21653 A44 2.09812 0.00006 0.00000 0.00020 0.00020 2.09832 D1 -1.33047 -0.00003 0.00000 -0.01801 -0.01801 -1.34848 D2 1.33011 -0.00002 0.00000 -0.01713 -0.01713 1.31298 D3 0.76773 -0.00003 0.00000 -0.01780 -0.01780 0.74993 D4 -2.85487 -0.00002 0.00000 -0.01692 -0.01692 -2.87179 D5 2.87561 -0.00002 0.00000 -0.01763 -0.01763 2.85798 D6 -0.74699 -0.00001 0.00000 -0.01675 -0.01675 -0.76374 D7 -3.06990 0.00001 0.00000 -0.00011 -0.00011 -3.07001 D8 -0.15190 -0.00002 0.00000 0.00051 0.00051 -0.15139 D9 0.56150 -0.00000 0.00000 -0.00086 -0.00086 0.56063 D10 -2.80368 -0.00003 0.00000 -0.00024 -0.00024 -2.80393 D11 -0.00885 -0.00006 0.00000 0.00034 0.00034 -0.00850 D12 2.91657 -0.00008 0.00000 0.00027 0.00027 2.91684 D13 -2.92710 -0.00003 0.00000 -0.00024 -0.00024 -2.92735 D14 -0.00168 -0.00005 0.00000 -0.00032 -0.00032 -0.00200 D15 3.03930 -0.00004 0.00000 0.00041 0.00041 3.03970 D16 -0.54351 -0.00004 0.00000 0.00010 0.00010 -0.54340 D17 0.97164 -0.00014 0.00000 0.00087 0.00087 0.97251 D18 0.11440 -0.00002 0.00000 0.00047 0.00047 0.11487 D19 2.81478 -0.00001 0.00000 0.00017 0.00017 2.81495 D20 -1.95326 -0.00011 0.00000 0.00093 0.00093 -1.95232 D21 -2.53042 -0.00002 0.00000 0.00121 0.00121 -2.52921 D22 1.69415 0.00001 0.00000 0.00111 0.00111 1.69526 D23 -0.34201 0.00001 0.00000 0.00120 0.00120 -0.34082 D24 1.03431 -0.00003 0.00000 0.00158 0.00158 1.03589 D25 -1.02431 0.00000 0.00000 0.00148 0.00148 -1.02284 D26 -3.06047 0.00000 0.00000 0.00156 0.00156 -3.05891 D27 -0.52098 -0.00005 0.00000 0.00112 0.00112 -0.51985 D28 -2.57960 -0.00002 0.00000 0.00102 0.00102 -2.57858 D29 1.66742 -0.00002 0.00000 0.00111 0.00111 1.66854 D30 -0.76402 -0.00000 0.00000 -0.00226 -0.00226 -0.76628 D31 1.16520 -0.00005 0.00000 -0.00225 -0.00225 1.16295 D32 -3.01909 0.00001 0.00000 -0.00208 -0.00208 -3.02117 D33 -2.99999 -0.00004 0.00000 -0.00217 -0.00217 -3.00216 D34 -1.07077 -0.00010 0.00000 -0.00217 -0.00217 -1.07294 D35 1.02813 -0.00003 0.00000 -0.00200 -0.00200 1.02613 D36 1.30131 0.00000 0.00000 -0.00243 -0.00243 1.29888 D37 -3.05265 -0.00005 0.00000 -0.00243 -0.00243 -3.05508 D38 -0.95375 0.00001 0.00000 -0.00226 -0.00226 -0.95601 D39 1.39852 -0.00001 0.00000 0.00058 0.00058 1.39909 D40 -2.80692 -0.00001 0.00000 0.00080 0.00080 -2.80612 D41 -0.77249 0.00000 0.00000 0.00085 0.00085 -0.77164 D42 -0.10125 -0.00002 0.00000 -0.00034 -0.00034 -0.10159 D43 3.04723 -0.00000 0.00000 -0.00012 -0.00012 3.04711 D44 -2.71545 0.00001 0.00000 -0.00141 -0.00141 -2.71686 D45 0.43303 0.00003 0.00000 -0.00119 -0.00119 0.43184 D46 1.78583 0.00003 0.00000 0.00111 0.00111 1.78694 D47 0.00569 0.00000 0.00000 0.00015 0.00015 0.00584 D48 -2.68132 -0.00000 0.00000 0.00043 0.00043 -2.68089 D49 -1.92349 0.00002 0.00000 0.00243 0.00243 -1.92106 D50 2.57956 -0.00001 0.00000 0.00147 0.00147 2.58103 D51 -0.10746 -0.00002 0.00000 0.00175 0.00175 -0.10571 D52 0.16191 0.00001 0.00000 0.00039 0.00039 0.16230 D53 -2.98574 -0.00001 0.00000 0.00020 0.00020 -2.98554 D54 2.98895 0.00002 0.00000 0.00021 0.00021 2.98916 D55 -0.15931 -0.00000 0.00000 -0.00031 -0.00031 -0.15962 D56 -1.86141 0.00008 0.00000 -0.00041 -0.00041 -1.86181 D57 0.09349 0.00001 0.00000 0.00016 0.00016 0.09365 D58 2.81721 0.00000 0.00000 -0.00013 -0.00013 2.81708 D59 1.27272 0.00004 0.00000 -0.00098 -0.00098 1.27174 D60 -3.05557 -0.00002 0.00000 -0.00042 -0.00042 -3.05599 D61 -0.33185 -0.00003 0.00000 -0.00071 -0.00071 -0.33256 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.030664 0.001800 NO RMS Displacement 0.005220 0.001200 NO Predicted change in Energy=-1.755874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052083 -0.036351 0.012119 2 6 0 0.066537 -0.022534 1.518387 3 6 0 1.259445 -0.121617 2.241201 4 6 0 1.299927 -0.195408 3.636137 5 6 0 0.163035 -0.167842 4.441006 6 6 0 0.250402 -0.381911 5.940332 7 8 0 -0.856765 -1.079922 6.483477 8 1 0 -0.688474 -2.024571 6.296879 9 1 0 0.264430 0.602543 6.428250 10 1 0 1.198773 -0.881371 6.185199 11 1 0 -0.706523 0.393591 4.110700 12 1 0 2.243189 -0.483947 4.098476 13 1 0 2.171083 -0.354025 1.692654 14 1 0 -0.757075 0.511448 1.986496 15 1 0 0.364502 0.942630 -0.376377 16 1 0 0.728443 -0.797162 -0.387804 17 1 0 -0.949961 -0.236810 -0.379921 18 6 0 -0.972494 -1.843878 2.171555 19 6 0 0.013584 -2.859067 1.730505 20 8 0 0.613338 -3.395015 2.884764 21 6 0 -0.073820 -2.941848 4.001255 22 8 0 0.152645 -3.386470 5.105499 23 6 0 -1.023520 -1.905178 3.569252 24 1 0 -1.855473 -1.632001 4.202087 25 8 0 0.330451 -3.230903 0.633960 26 1 0 -1.804729 -1.596682 1.525289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506401 0.000000 3 C 2.536493 1.398322 0.000000 4 C 3.836133 2.456827 1.397473 0.000000 5 C 4.432227 2.927819 2.458331 1.393232 0.000000 6 C 5.941586 4.440332 3.843110 2.538819 1.517049 7 O 6.617668 5.159717 4.836694 3.679814 2.458368 8 H 6.633223 5.235664 4.885095 3.791981 2.759850 9 H 6.451357 4.953446 4.364154 3.082997 2.133755 10 H 6.335288 4.878390 4.016968 2.641684 2.150369 11 H 4.190310 2.736945 2.761430 2.144288 1.086481 12 H 4.658284 3.406989 2.132724 1.089384 2.131734 13 H 2.723100 2.137608 1.089036 2.135696 3.408864 14 H 2.202949 1.087474 2.128849 2.729875 2.707888 15 H 1.098607 2.147197 2.963993 4.274390 4.947819 16 H 1.093725 2.161419 2.765862 4.108625 4.902360 17 H 1.094519 2.163968 3.430018 4.603524 4.948217 18 C 2.996677 2.196249 2.820033 3.166441 3.041205 19 C 3.304854 2.844946 3.050674 3.518691 3.822543 20 O 4.455078 3.679620 3.398053 3.357596 3.610998 21 C 4.936696 3.834935 3.581772 3.092479 2.818615 22 O 6.097207 4.918420 4.482017 3.695694 3.286521 23 C 4.159643 2.989753 3.186964 2.885515 2.277324 24 H 4.872443 3.672431 3.978574 3.512926 2.505039 25 O 3.266396 3.338488 3.621314 4.378034 4.889169 26 H 2.858683 2.445328 3.475271 4.007260 3.796720 6 7 8 9 10 6 C 0.000000 7 O 1.417055 0.000000 8 H 1.925343 0.977498 0.000000 9 H 1.098822 2.022577 2.797679 0.000000 10 H 1.099467 2.086535 2.209317 1.770330 0.000000 11 H 2.205598 2.797121 3.259941 2.521398 3.091800 12 H 2.715519 3.956404 3.975065 3.244039 2.367100 13 H 4.661819 5.713736 5.671567 5.193862 4.626709 14 H 4.176831 4.771293 5.001550 4.558612 4.836775 15 H 6.455094 7.255330 7.378711 6.813854 6.861287 16 H 6.359738 7.057432 6.942563 6.973741 6.590347 17 H 6.434868 6.915617 6.916944 6.966380 6.937818 18 C 4.223329 4.380605 4.139036 5.063043 4.663707 19 C 4.890299 5.149137 4.694788 5.840759 5.015999 20 O 4.306625 4.524556 3.900688 5.353363 4.189751 21 C 3.227758 3.200188 2.547369 4.308994 3.261085 22 O 3.119916 2.870174 1.995404 4.204091 2.921584 23 C 3.092773 3.033409 2.750720 4.015140 3.581892 24 H 3.003154 2.550873 2.429846 3.800391 3.718145 25 O 6.023351 6.344530 5.878954 6.947911 6.090201 26 H 5.019147 5.074378 4.919064 5.758214 5.589942 11 12 13 14 15 11 H 0.000000 12 H 3.077503 0.000000 13 H 3.832296 2.410406 0.000000 14 H 2.128071 3.801691 3.067489 0.000000 15 H 4.645686 5.058547 3.037423 2.650852 0.000000 16 H 4.869657 4.745448 2.570192 3.091363 1.777486 17 H 4.541183 5.505754 3.748363 2.489382 1.766042 18 C 2.972759 3.987864 3.511564 2.372386 4.005513 19 C 4.094346 4.027359 3.306277 3.466961 4.360619 20 O 4.195056 3.550187 3.618744 4.236198 5.432506 21 C 3.396682 3.379240 4.131108 4.056026 5.868982 22 O 4.002082 3.716061 4.991725 5.074400 6.988344 23 C 2.382854 3.601579 4.016613 2.901067 5.060099 24 H 2.330549 4.257675 4.913616 3.272567 5.702573 25 O 5.128353 4.817387 3.575638 4.125198 4.294219 26 H 3.442614 4.923933 4.168847 2.398855 3.843176 16 17 18 19 20 16 H 0.000000 17 H 1.769490 0.000000 18 C 3.246401 3.015494 0.000000 19 C 3.041334 3.501221 1.482390 0.000000 20 O 4.179927 4.803783 2.330141 1.406861 0.000000 21 C 4.950469 5.222983 2.315374 2.273938 1.387119 22 O 6.100200 6.420742 3.500508 3.418783 2.268034 23 C 4.467143 4.287753 1.399971 2.316565 2.316774 24 H 5.332980 4.874557 2.224321 3.332834 3.307354 25 O 2.669363 3.410572 2.446569 1.200450 2.274440 26 H 3.273548 2.491928 1.082304 2.223059 3.305938 21 22 23 24 25 21 C 0.000000 22 O 1.211747 0.000000 23 C 1.470796 2.436729 0.000000 24 H 2.220433 2.815467 1.080395 0.000000 25 O 3.403772 4.477776 3.493812 4.479541 0.000000 26 H 3.306951 4.455621 2.209806 2.677512 2.832692 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.179797 -1.417462 -0.396774 2 6 0 -1.678079 -1.454400 -0.283984 3 6 0 -1.036743 -1.493272 0.957983 4 6 0 0.352774 -1.444279 1.098597 5 6 0 1.232330 -1.362237 0.021217 6 6 0 2.723843 -1.180270 0.230302 7 8 0 3.345500 -0.376250 -0.757189 8 1 0 3.154777 0.547702 -0.501376 9 1 0 3.202595 -2.167538 0.171079 10 1 0 2.907726 -0.788177 1.240885 11 1 0 0.957438 -1.823106 -0.923492 12 1 0 0.752454 -1.264470 2.095934 13 1 0 -1.643886 -1.351364 1.850866 14 1 0 -1.159302 -1.904350 -1.127200 15 1 0 -3.595539 -2.418448 -0.217545 16 1 0 -3.618972 -0.727301 0.329199 17 1 0 -3.501849 -1.105855 -1.395351 18 6 0 -0.943160 0.457618 -1.076188 19 6 0 -1.442440 1.368307 -0.018432 20 8 0 -0.327468 1.820709 0.710558 21 6 0 0.829567 1.427257 0.054384 22 8 0 1.919181 1.829317 0.399957 23 6 0 0.455198 0.503895 -1.027508 24 1 0 1.140764 0.311759 -1.840119 25 8 0 -2.555166 1.720031 0.263010 26 1 0 -1.533539 0.309739 -1.971155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0762861 0.6002580 0.4528103 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.8625596617 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 0.000034 -0.000099 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.106732906 A.U. after 9 cycles NFock= 9 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 -0.000002067 -0.000018904 0.000007709 2 6 0.000006272 0.000005006 0.000001339 3 6 -0.000009800 -0.000003511 -0.000004108 4 6 -0.000008440 0.000010559 0.000005702 5 6 0.000008908 -0.000049118 -0.000013894 6 6 0.000016804 0.000000150 -0.000008711 7 8 0.000011365 0.000006867 0.000018155 8 1 -0.000001629 0.000011091 -0.000015903 9 1 -0.000006406 0.000002046 -0.000003309 10 1 0.000000613 0.000003264 0.000005641 11 1 -0.000001049 0.000006053 0.000013520 12 1 0.000003454 0.000009357 0.000000374 13 1 -0.000002237 -0.000006939 -0.000003688 14 1 0.000001490 -0.000000495 -0.000000068 15 1 -0.000006901 0.000002117 -0.000001458 16 1 -0.000000291 0.000002932 -0.000000122 17 1 -0.000001723 0.000000089 -0.000001696 18 6 -0.000009108 0.000007006 0.000006934 19 6 0.000033045 -0.000036191 0.000096571 20 8 -0.000003130 0.000001932 -0.000091303 21 6 -0.000037789 0.000020077 0.000062856 22 8 0.000005554 0.000002026 -0.000026962 23 6 0.000025144 0.000041885 -0.000014241 24 1 -0.000018085 -0.000015992 -0.000014360 25 8 -0.000001349 0.000001837 -0.000024296 26 1 -0.000002646 -0.000003146 0.000005317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096571 RMS 0.000021523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067708 RMS 0.000010959 Search for a saddle point. Step number 70 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 63 64 65 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 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 --- -0.05480 0.00109 0.00255 0.00683 0.01437 Eigenvalues --- 0.01668 0.01887 0.02113 0.02249 0.02375 Eigenvalues --- 0.02698 0.03286 0.03614 0.04226 0.04651 Eigenvalues --- 0.05458 0.05641 0.05987 0.06558 0.06960 Eigenvalues --- 0.07089 0.07176 0.07607 0.09137 0.09463 Eigenvalues --- 0.11768 0.12746 0.13715 0.14175 0.15137 Eigenvalues --- 0.15687 0.15795 0.16028 0.16058 0.16223 Eigenvalues --- 0.17259 0.18454 0.20422 0.21694 0.22212 Eigenvalues --- 0.23811 0.24802 0.25794 0.27387 0.28648 Eigenvalues --- 0.32195 0.32465 0.33382 0.33452 0.33794 Eigenvalues --- 0.34340 0.34389 0.34464 0.34927 0.34949 Eigenvalues --- 0.34992 0.35212 0.35535 0.35648 0.35891 Eigenvalues --- 0.36549 0.41590 0.43693 0.44418 0.46204 Eigenvalues --- 0.47948 0.50562 0.53714 0.56671 0.73560 Eigenvalues --- 1.02923 1.03249 Eigenvectors required to have negative eigenvalues: R13 D50 D9 D48 D45 1 0.57910 0.22122 -0.21171 -0.20783 -0.20285 D16 D44 D1 D61 D58 1 0.19530 -0.17873 -0.15413 0.15230 0.15144 RFO step: Lambda0=9.790599671D-09 Lambda=-6.57168812D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023303 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84669 -0.00001 0.00000 -0.00004 -0.00004 2.84664 R2 2.07607 0.00000 0.00000 0.00001 0.00001 2.07607 R3 2.06684 -0.00000 0.00000 -0.00001 -0.00001 2.06683 R4 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 R5 2.64245 -0.00001 0.00000 -0.00008 -0.00008 2.64237 R6 2.05503 -0.00000 0.00000 -0.00001 -0.00001 2.05502 R7 2.64084 -0.00000 0.00000 0.00003 0.00003 2.64087 R8 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R9 2.63283 -0.00002 0.00000 -0.00003 -0.00003 2.63280 R10 2.05864 0.00000 0.00000 0.00000 0.00000 2.05864 R11 2.86681 -0.00001 0.00000 0.00000 0.00000 2.86681 R12 2.05315 0.00000 0.00000 0.00000 0.00000 2.05316 R13 4.30352 -0.00001 0.00000 -0.00025 -0.00025 4.30327 R14 2.67785 -0.00001 0.00000 -0.00002 -0.00002 2.67783 R15 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 R16 2.07769 -0.00000 0.00000 -0.00000 -0.00000 2.07769 R17 1.84720 -0.00001 0.00000 -0.00001 -0.00001 1.84719 R18 2.80131 0.00001 0.00000 -0.00003 -0.00003 2.80128 R19 2.64556 -0.00002 0.00000 -0.00008 -0.00008 2.64548 R20 2.04526 -0.00000 0.00000 -0.00001 -0.00001 2.04524 R21 2.65858 -0.00007 0.00000 -0.00007 -0.00007 2.65851 R22 2.26852 0.00002 0.00000 0.00001 0.00001 2.26854 R23 2.62128 0.00004 0.00000 0.00004 0.00004 2.62131 R24 2.28987 -0.00003 0.00000 -0.00002 -0.00002 2.28985 R25 2.77940 -0.00001 0.00000 0.00003 0.00003 2.77943 R26 2.04165 0.00000 0.00000 0.00001 0.00001 2.04166 A1 1.92058 -0.00000 0.00000 -0.00001 -0.00001 1.92057 A2 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94557 A3 1.94832 0.00000 0.00000 0.00002 0.00002 1.94834 A4 1.89094 0.00000 0.00000 0.00001 0.00001 1.89096 A5 1.87223 -0.00000 0.00000 -0.00002 -0.00002 1.87222 A6 1.88366 0.00000 0.00000 -0.00001 -0.00001 1.88365 A7 2.12281 0.00000 0.00000 0.00005 0.00005 2.12286 A8 2.01269 0.00000 0.00000 0.00006 0.00006 2.01276 A9 2.04698 -0.00000 0.00000 0.00006 0.00006 2.04704 A10 2.14651 -0.00001 0.00000 0.00005 0.00005 2.14655 A11 2.05883 0.00000 0.00000 -0.00002 -0.00002 2.05880 A12 2.05699 0.00001 0.00000 -0.00001 -0.00001 2.05698 A13 2.15552 -0.00002 0.00000 0.00003 0.00003 2.15554 A14 2.05184 0.00001 0.00000 -0.00001 -0.00001 2.05183 A15 2.05626 0.00001 0.00000 -0.00002 -0.00002 2.05624 A16 2.11901 -0.00000 0.00000 -0.00006 -0.00006 2.11895 A17 2.08023 0.00000 0.00000 0.00002 0.00002 2.08025 A18 1.76087 -0.00002 0.00000 0.00010 0.00010 1.76097 A19 2.00366 -0.00000 0.00000 -0.00007 -0.00007 2.00359 A20 1.87620 0.00003 0.00000 0.00010 0.00010 1.87630 A21 1.43118 -0.00001 0.00000 0.00004 0.00004 1.43122 A22 1.98594 -0.00000 0.00000 -0.00000 -0.00000 1.98594 A23 1.88932 0.00000 0.00000 -0.00002 -0.00002 1.88930 A24 1.91122 0.00000 0.00000 0.00005 0.00005 1.91127 A25 1.85572 -0.00000 0.00000 -0.00005 -0.00005 1.85568 A26 1.94423 0.00000 0.00000 0.00000 0.00000 1.94423 A27 1.87244 0.00000 0.00000 0.00002 0.00002 1.87245 A28 1.84247 -0.00001 0.00000 -0.00005 -0.00005 1.84242 A29 1.86638 -0.00000 0.00000 0.00004 0.00004 1.86642 A30 2.08318 0.00000 0.00000 0.00011 0.00011 2.08328 A31 2.18722 -0.00000 0.00000 0.00008 0.00008 2.18731 A32 1.87587 0.00002 0.00000 0.00003 0.00003 1.87589 A33 2.29093 -0.00002 0.00000 -0.00003 -0.00003 2.29089 A34 2.11637 0.00001 0.00000 0.00001 0.00001 2.11638 A35 1.90153 -0.00001 0.00000 -0.00004 -0.00004 1.90149 A36 2.11886 -0.00001 0.00000 -0.00002 -0.00002 2.11884 A37 1.88991 -0.00001 0.00000 0.00001 0.00001 1.88992 A38 2.27439 0.00002 0.00000 0.00001 0.00001 2.27440 A39 1.90687 -0.00001 0.00000 0.00012 0.00012 1.90699 A40 1.65976 0.00000 0.00000 0.00001 0.00001 1.65976 A41 1.55490 0.00001 0.00000 0.00016 0.00016 1.55505 A42 1.87609 -0.00000 0.00000 -0.00004 -0.00004 1.87605 A43 2.21653 -0.00001 0.00000 -0.00009 -0.00009 2.21644 A44 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 D1 -1.34848 -0.00001 0.00000 -0.00091 -0.00091 -1.34939 D2 1.31298 -0.00000 0.00000 -0.00052 -0.00052 1.31247 D3 0.74993 -0.00001 0.00000 -0.00090 -0.00090 0.74903 D4 -2.87179 -0.00000 0.00000 -0.00051 -0.00051 -2.87230 D5 2.85798 -0.00000 0.00000 -0.00090 -0.00090 2.85708 D6 -0.76374 0.00000 0.00000 -0.00050 -0.00050 -0.76424 D7 -3.07001 0.00001 0.00000 0.00013 0.00013 -3.06988 D8 -0.15139 -0.00000 0.00000 0.00019 0.00019 -0.15119 D9 0.56063 0.00000 0.00000 -0.00027 -0.00027 0.56036 D10 -2.80393 -0.00001 0.00000 -0.00021 -0.00021 -2.80414 D11 -0.00850 -0.00000 0.00000 0.00020 0.00020 -0.00830 D12 2.91684 -0.00001 0.00000 0.00015 0.00015 2.91699 D13 -2.92735 0.00001 0.00000 0.00014 0.00014 -2.92720 D14 -0.00200 0.00000 0.00000 0.00009 0.00009 -0.00191 D15 3.03970 -0.00000 0.00000 0.00011 0.00011 3.03982 D16 -0.54340 -0.00001 0.00000 -0.00017 -0.00017 -0.54357 D17 0.97251 -0.00003 0.00000 -0.00007 -0.00007 0.97244 D18 0.11487 0.00000 0.00000 0.00016 0.00016 0.11503 D19 2.81495 -0.00000 0.00000 -0.00012 -0.00012 2.81482 D20 -1.95232 -0.00002 0.00000 -0.00002 -0.00002 -1.95234 D21 -2.52921 -0.00001 0.00000 -0.00021 -0.00021 -2.52942 D22 1.69526 0.00000 0.00000 -0.00014 -0.00014 1.69512 D23 -0.34082 -0.00000 0.00000 -0.00018 -0.00018 -0.34099 D24 1.03589 -0.00000 0.00000 0.00004 0.00004 1.03592 D25 -1.02284 0.00001 0.00000 0.00011 0.00011 -1.02272 D26 -3.05891 0.00000 0.00000 0.00008 0.00008 -3.05883 D27 -0.51985 -0.00000 0.00000 -0.00003 -0.00003 -0.51988 D28 -2.57858 0.00000 0.00000 0.00004 0.00004 -2.57853 D29 1.66854 -0.00000 0.00000 0.00001 0.00001 1.66855 D30 -0.76628 0.00000 0.00000 0.00004 0.00004 -0.76623 D31 1.16295 -0.00000 0.00000 0.00003 0.00003 1.16298 D32 -3.02117 0.00000 0.00000 0.00004 0.00004 -3.02113 D33 -3.00216 -0.00000 0.00000 0.00000 0.00000 -3.00216 D34 -1.07294 -0.00000 0.00000 -0.00001 -0.00001 -1.07295 D35 1.02613 0.00000 0.00000 0.00000 0.00000 1.02613 D36 1.29888 0.00001 0.00000 0.00006 0.00006 1.29895 D37 -3.05508 0.00000 0.00000 0.00005 0.00005 -3.05503 D38 -0.95601 0.00001 0.00000 0.00006 0.00006 -0.95595 D39 1.39909 -0.00001 0.00000 -0.00019 -0.00019 1.39890 D40 -2.80612 -0.00001 0.00000 -0.00025 -0.00025 -2.80636 D41 -0.77164 -0.00001 0.00000 -0.00025 -0.00025 -0.77189 D42 -0.10159 0.00000 0.00000 0.00016 0.00016 -0.10143 D43 3.04711 0.00000 0.00000 0.00017 0.00017 3.04728 D44 -2.71686 0.00000 0.00000 -0.00023 -0.00023 -2.71710 D45 0.43184 0.00000 0.00000 -0.00022 -0.00022 0.43162 D46 1.78694 -0.00001 0.00000 -0.00016 -0.00016 1.78678 D47 0.00584 -0.00000 0.00000 -0.00020 -0.00020 0.00565 D48 -2.68089 0.00001 0.00000 0.00011 0.00011 -2.68078 D49 -1.92106 -0.00001 0.00000 0.00027 0.00027 -1.92079 D50 2.58103 -0.00000 0.00000 0.00023 0.00023 2.58126 D51 -0.10571 0.00001 0.00000 0.00053 0.00053 -0.10517 D52 0.16230 -0.00000 0.00000 -0.00006 -0.00006 0.16224 D53 -2.98554 -0.00000 0.00000 -0.00007 -0.00007 -2.98561 D54 2.98916 -0.00000 0.00000 -0.00005 -0.00005 2.98912 D55 -0.15962 -0.00000 0.00000 -0.00006 -0.00006 -0.15968 D56 -1.86181 0.00001 0.00000 0.00005 0.00005 -1.86176 D57 0.09365 0.00000 0.00000 0.00017 0.00017 0.09382 D58 2.81708 -0.00001 0.00000 -0.00014 -0.00014 2.81694 D59 1.27174 0.00001 0.00000 0.00003 0.00003 1.27176 D60 -3.05599 0.00000 0.00000 0.00015 0.00015 -3.05584 D61 -0.33256 -0.00001 0.00000 -0.00016 -0.00016 -0.33271 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001365 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-2.796311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3983 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3975 -DE/DX = 0.0 ! ! R8 R(3,13) 1.089 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0894 -DE/DX = 0.0 ! ! R11 R(5,6) 1.517 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0865 -DE/DX = 0.0 ! ! R13 R(5,23) 2.2773 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4171 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0988 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0995 -DE/DX = 0.0 ! ! R17 R(7,8) 0.9775 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4824 -DE/DX = 0.0 ! ! R19 R(18,23) 1.4 -DE/DX = 0.0 ! ! R20 R(18,26) 1.0823 -DE/DX = 0.0 ! ! R21 R(19,20) 1.4069 -DE/DX = -0.0001 ! ! R22 R(19,25) 1.2004 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3871 -DE/DX = 0.0 ! ! R24 R(21,22) 1.2117 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4708 -DE/DX = 0.0 ! ! R26 R(23,24) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.041 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.4733 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6304 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.3431 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.2711 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9255 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6282 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.3188 -DE/DX = 0.0 ! ! A9 A(3,2,14) 117.2833 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9858 -DE/DX = 0.0 ! ! A11 A(2,3,13) 117.962 -DE/DX = 0.0 ! ! A12 A(4,3,13) 117.857 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.5021 -DE/DX = 0.0 ! ! A14 A(3,4,12) 117.5616 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.8151 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.4104 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.1885 -DE/DX = 0.0 ! ! A18 A(4,5,23) 100.8904 -DE/DX = 0.0 ! ! A19 A(6,5,11) 114.8012 -DE/DX = 0.0 ! ! A20 A(6,5,23) 107.4986 -DE/DX = 0.0 ! ! A21 A(11,5,23) 82.0006 -DE/DX = 0.0 ! ! A22 A(5,6,7) 113.7862 -DE/DX = 0.0 ! ! A23 A(5,6,9) 108.25 -DE/DX = 0.0 ! ! A24 A(5,6,10) 109.5051 -DE/DX = 0.0 ! ! A25 A(7,6,9) 106.3252 -DE/DX = 0.0 ! ! A26 A(7,6,10) 111.396 -DE/DX = 0.0 ! ! A27 A(9,6,10) 107.2827 -DE/DX = 0.0 ! ! A28 A(6,7,8) 105.5656 -DE/DX = 0.0 ! ! A29 A(19,18,23) 106.9359 -DE/DX = 0.0 ! ! A30 A(19,18,26) 119.3574 -DE/DX = 0.0 ! ! A31 A(23,18,26) 125.3188 -DE/DX = 0.0 ! ! A32 A(18,19,20) 107.4793 -DE/DX = 0.0 ! ! A33 A(18,19,25) 131.2603 -DE/DX = 0.0 ! ! A34 A(20,19,25) 121.2592 -DE/DX = 0.0 ! ! A35 A(19,20,21) 108.9496 -DE/DX = 0.0 ! ! A36 A(20,21,22) 121.4017 -DE/DX = 0.0 ! ! A37 A(20,21,23) 108.2838 -DE/DX = 0.0 ! ! A38 A(22,21,23) 130.3129 -DE/DX = 0.0 ! ! A39 A(5,23,18) 109.2555 -DE/DX = 0.0 ! ! A40 A(5,23,21) 95.097 -DE/DX = 0.0 ! ! A41 A(5,23,24) 89.089 -DE/DX = 0.0 ! ! A42 A(18,23,21) 107.4919 -DE/DX = 0.0 ! ! A43 A(18,23,24) 126.9981 -DE/DX = 0.0 ! ! A44 A(21,23,24) 120.2248 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -77.262 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 75.2284 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 42.9679 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) -164.5416 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 163.7504 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -43.7591 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -175.8987 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) -8.6739 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 32.122 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -160.6531 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.4871 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 167.1228 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) -167.7246 -DE/DX = 0.0 ! ! D14 D(13,3,4,12) -0.1147 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 174.1622 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -31.1348 -DE/DX = 0.0 ! ! D17 D(3,4,5,23) 55.7208 -DE/DX = 0.0 ! ! D18 D(12,4,5,6) 6.5816 -DE/DX = 0.0 ! ! D19 D(12,4,5,11) 161.2846 -DE/DX = 0.0 ! ! D20 D(12,4,5,23) -111.8598 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -144.9129 -DE/DX = 0.0 ! ! D22 D(4,5,6,9) 97.1311 -DE/DX = 0.0 ! ! D23 D(4,5,6,10) -19.5274 -DE/DX = 0.0 ! ! D24 D(11,5,6,7) 59.3519 -DE/DX = 0.0 ! ! D25 D(11,5,6,9) -58.6042 -DE/DX = 0.0 ! ! D26 D(11,5,6,10) -175.2626 -DE/DX = 0.0 ! ! D27 D(23,5,6,7) -29.7854 -DE/DX = 0.0 ! ! D28 D(23,5,6,9) -147.7415 -DE/DX = 0.0 ! ! D29 D(23,5,6,10) 95.6001 -DE/DX = 0.0 ! ! D30 D(4,5,23,18) -43.9043 -DE/DX = 0.0 ! ! D31 D(4,5,23,21) 66.6321 -DE/DX = 0.0 ! ! D32 D(4,5,23,24) -173.1003 -DE/DX = 0.0 ! ! D33 D(6,5,23,18) -172.0112 -DE/DX = 0.0 ! ! D34 D(6,5,23,21) -61.4747 -DE/DX = 0.0 ! ! D35 D(6,5,23,24) 58.7928 -DE/DX = 0.0 ! ! D36 D(11,5,23,18) 74.4205 -DE/DX = 0.0 ! ! D37 D(11,5,23,21) -175.043 -DE/DX = 0.0 ! ! D38 D(11,5,23,24) -54.7754 -DE/DX = 0.0 ! ! D39 D(5,6,7,8) 80.1622 -DE/DX = 0.0 ! ! D40 D(9,6,7,8) -160.7787 -DE/DX = 0.0 ! ! D41 D(10,6,7,8) -44.2117 -DE/DX = 0.0 ! ! D42 D(23,18,19,20) -5.8208 -DE/DX = 0.0 ! ! D43 D(23,18,19,25) 174.5865 -DE/DX = 0.0 ! ! D44 D(26,18,19,20) -155.6648 -DE/DX = 0.0 ! ! D45 D(26,18,19,25) 24.7425 -DE/DX = 0.0 ! ! D46 D(19,18,23,5) 102.3843 -DE/DX = 0.0 ! ! D47 D(19,18,23,21) 0.3348 -DE/DX = 0.0 ! ! D48 D(19,18,23,24) -153.6036 -DE/DX = 0.0 ! ! D49 D(26,18,23,5) -110.0686 -DE/DX = 0.0 ! ! D50 D(26,18,23,21) 147.882 -DE/DX = 0.0 ! ! D51 D(26,18,23,24) -6.0565 -DE/DX = 0.0 ! ! D52 D(18,19,20,21) 9.2994 -DE/DX = 0.0 ! ! D53 D(25,19,20,21) -171.0589 -DE/DX = 0.0 ! ! D54 D(19,20,21,22) 171.2664 -DE/DX = 0.0 ! ! D55 D(19,20,21,23) -9.1455 -DE/DX = 0.0 ! ! D56 D(20,21,23,5) -106.674 -DE/DX = 0.0 ! ! D57 D(20,21,23,18) 5.3659 -DE/DX = 0.0 ! ! D58 D(20,21,23,24) 161.4069 -DE/DX = 0.0 ! ! D59 D(22,21,23,5) 72.8651 -DE/DX = 0.0 ! ! D60 D(22,21,23,18) -175.0951 -DE/DX = 0.0 ! ! D61 D(22,21,23,24) -19.0541 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052083 -0.036351 0.012119 2 6 0 0.066537 -0.022534 1.518387 3 6 0 1.259445 -0.121617 2.241201 4 6 0 1.299927 -0.195408 3.636137 5 6 0 0.163035 -0.167842 4.441006 6 6 0 0.250402 -0.381911 5.940332 7 8 0 -0.856765 -1.079922 6.483477 8 1 0 -0.688474 -2.024571 6.296879 9 1 0 0.264430 0.602543 6.428250 10 1 0 1.198773 -0.881371 6.185199 11 1 0 -0.706523 0.393591 4.110700 12 1 0 2.243189 -0.483947 4.098476 13 1 0 2.171083 -0.354025 1.692654 14 1 0 -0.757075 0.511448 1.986496 15 1 0 0.364502 0.942630 -0.376377 16 1 0 0.728443 -0.797162 -0.387804 17 1 0 -0.949961 -0.236810 -0.379921 18 6 0 -0.972494 -1.843878 2.171555 19 6 0 0.013584 -2.859067 1.730505 20 8 0 0.613338 -3.395015 2.884764 21 6 0 -0.073820 -2.941848 4.001255 22 8 0 0.152645 -3.386470 5.105499 23 6 0 -1.023520 -1.905178 3.569252 24 1 0 -1.855473 -1.632001 4.202087 25 8 0 0.330451 -3.230903 0.633960 26 1 0 -1.804729 -1.596682 1.525289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506401 0.000000 3 C 2.536493 1.398322 0.000000 4 C 3.836133 2.456827 1.397473 0.000000 5 C 4.432227 2.927819 2.458331 1.393232 0.000000 6 C 5.941586 4.440332 3.843110 2.538819 1.517049 7 O 6.617668 5.159717 4.836694 3.679814 2.458368 8 H 6.633223 5.235664 4.885095 3.791981 2.759850 9 H 6.451357 4.953446 4.364154 3.082997 2.133755 10 H 6.335288 4.878390 4.016968 2.641684 2.150369 11 H 4.190310 2.736945 2.761430 2.144288 1.086481 12 H 4.658284 3.406989 2.132724 1.089384 2.131734 13 H 2.723100 2.137608 1.089036 2.135696 3.408864 14 H 2.202949 1.087474 2.128849 2.729875 2.707888 15 H 1.098607 2.147197 2.963993 4.274390 4.947819 16 H 1.093725 2.161419 2.765862 4.108625 4.902360 17 H 1.094519 2.163968 3.430018 4.603524 4.948217 18 C 2.996677 2.196249 2.820033 3.166441 3.041205 19 C 3.304854 2.844946 3.050674 3.518691 3.822543 20 O 4.455078 3.679620 3.398053 3.357596 3.610998 21 C 4.936696 3.834935 3.581772 3.092479 2.818615 22 O 6.097207 4.918420 4.482017 3.695694 3.286521 23 C 4.159643 2.989753 3.186964 2.885515 2.277324 24 H 4.872443 3.672431 3.978574 3.512926 2.505039 25 O 3.266396 3.338488 3.621314 4.378034 4.889169 26 H 2.858683 2.445328 3.475271 4.007260 3.796720 6 7 8 9 10 6 C 0.000000 7 O 1.417055 0.000000 8 H 1.925343 0.977498 0.000000 9 H 1.098822 2.022577 2.797679 0.000000 10 H 1.099467 2.086535 2.209317 1.770330 0.000000 11 H 2.205598 2.797121 3.259941 2.521398 3.091800 12 H 2.715519 3.956404 3.975065 3.244039 2.367100 13 H 4.661819 5.713736 5.671567 5.193862 4.626709 14 H 4.176831 4.771293 5.001550 4.558612 4.836775 15 H 6.455094 7.255330 7.378711 6.813854 6.861287 16 H 6.359738 7.057432 6.942563 6.973741 6.590347 17 H 6.434868 6.915617 6.916944 6.966380 6.937818 18 C 4.223329 4.380605 4.139036 5.063043 4.663707 19 C 4.890299 5.149137 4.694788 5.840759 5.015999 20 O 4.306625 4.524556 3.900688 5.353363 4.189751 21 C 3.227758 3.200188 2.547369 4.308994 3.261085 22 O 3.119916 2.870174 1.995404 4.204091 2.921584 23 C 3.092773 3.033409 2.750720 4.015140 3.581892 24 H 3.003154 2.550873 2.429846 3.800391 3.718145 25 O 6.023351 6.344530 5.878954 6.947911 6.090201 26 H 5.019147 5.074378 4.919064 5.758214 5.589942 11 12 13 14 15 11 H 0.000000 12 H 3.077503 0.000000 13 H 3.832296 2.410406 0.000000 14 H 2.128071 3.801691 3.067489 0.000000 15 H 4.645686 5.058547 3.037423 2.650852 0.000000 16 H 4.869657 4.745448 2.570192 3.091363 1.777486 17 H 4.541183 5.505754 3.748363 2.489382 1.766042 18 C 2.972759 3.987864 3.511564 2.372386 4.005513 19 C 4.094346 4.027359 3.306277 3.466961 4.360619 20 O 4.195056 3.550187 3.618744 4.236198 5.432506 21 C 3.396682 3.379240 4.131108 4.056026 5.868982 22 O 4.002082 3.716061 4.991725 5.074400 6.988344 23 C 2.382854 3.601579 4.016613 2.901067 5.060099 24 H 2.330549 4.257675 4.913616 3.272567 5.702573 25 O 5.128353 4.817387 3.575638 4.125198 4.294219 26 H 3.442614 4.923933 4.168847 2.398855 3.843176 16 17 18 19 20 16 H 0.000000 17 H 1.769490 0.000000 18 C 3.246401 3.015494 0.000000 19 C 3.041334 3.501221 1.482390 0.000000 20 O 4.179927 4.803783 2.330141 1.406861 0.000000 21 C 4.950469 5.222983 2.315374 2.273938 1.387119 22 O 6.100200 6.420742 3.500508 3.418783 2.268034 23 C 4.467143 4.287753 1.399971 2.316565 2.316774 24 H 5.332980 4.874557 2.224321 3.332834 3.307354 25 O 2.669363 3.410572 2.446569 1.200450 2.274440 26 H 3.273548 2.491928 1.082304 2.223059 3.305938 21 22 23 24 25 21 C 0.000000 22 O 1.211747 0.000000 23 C 1.470796 2.436729 0.000000 24 H 2.220433 2.815467 1.080395 0.000000 25 O 3.403772 4.477776 3.493812 4.479541 0.000000 26 H 3.306951 4.455621 2.209806 2.677512 2.832692 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.179797 -1.417462 -0.396774 2 6 0 -1.678079 -1.454400 -0.283984 3 6 0 -1.036743 -1.493272 0.957983 4 6 0 0.352774 -1.444279 1.098597 5 6 0 1.232330 -1.362237 0.021217 6 6 0 2.723843 -1.180270 0.230302 7 8 0 3.345500 -0.376250 -0.757189 8 1 0 3.154777 0.547702 -0.501376 9 1 0 3.202595 -2.167538 0.171079 10 1 0 2.907726 -0.788177 1.240885 11 1 0 0.957438 -1.823106 -0.923492 12 1 0 0.752454 -1.264470 2.095934 13 1 0 -1.643886 -1.351364 1.850866 14 1 0 -1.159302 -1.904350 -1.127200 15 1 0 -3.595539 -2.418448 -0.217545 16 1 0 -3.618972 -0.727301 0.329199 17 1 0 -3.501849 -1.105855 -1.395351 18 6 0 -0.943160 0.457618 -1.076188 19 6 0 -1.442440 1.368307 -0.018432 20 8 0 -0.327468 1.820709 0.710558 21 6 0 0.829567 1.427257 0.054384 22 8 0 1.919181 1.829317 0.399957 23 6 0 0.455198 0.503895 -1.027508 24 1 0 1.140764 0.311759 -1.840119 25 8 0 -2.555166 1.720031 0.263010 26 1 0 -1.533539 0.309739 -1.971155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0762861 0.6002580 0.4528103 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21326 -19.16006 -19.15768 -19.14121 -10.33659 Alpha occ. eigenvalues -- -10.33452 -10.24531 -10.23889 -10.23367 -10.23032 Alpha occ. eigenvalues -- -10.22821 -10.21602 -10.21543 -10.20163 -1.13391 Alpha occ. eigenvalues -- -1.06886 -1.03122 -1.01547 -0.85633 -0.81900 Alpha occ. eigenvalues -- -0.79259 -0.72984 -0.69599 -0.65903 -0.62772 Alpha occ. eigenvalues -- -0.62285 -0.57663 -0.55507 -0.52537 -0.50544 Alpha occ. eigenvalues -- -0.49539 -0.48044 -0.47652 -0.46752 -0.45035 Alpha occ. eigenvalues -- -0.44526 -0.43591 -0.43165 -0.42002 -0.40859 Alpha occ. eigenvalues -- -0.40350 -0.39970 -0.38742 -0.37242 -0.36176 Alpha occ. eigenvalues -- -0.33642 -0.32728 -0.30766 -0.28582 -0.27484 Alpha occ. eigenvalues -- -0.26908 -0.25365 Alpha virt. eigenvalues -- -0.07734 -0.05480 0.01319 0.04135 0.06992 Alpha virt. eigenvalues -- 0.08739 0.09765 0.10385 0.11192 0.12585 Alpha virt. eigenvalues -- 0.13745 0.14434 0.15546 0.15719 0.17353 Alpha virt. eigenvalues -- 0.18198 0.19638 0.20762 0.21551 0.23098 Alpha virt. eigenvalues -- 0.24414 0.25001 0.26112 0.28509 0.30011 Alpha virt. eigenvalues -- 0.33705 0.36128 0.37825 0.41612 0.43131 Alpha virt. eigenvalues -- 0.43986 0.45940 0.48214 0.49802 0.51822 Alpha virt. eigenvalues -- 0.52500 0.53869 0.54631 0.56162 0.57136 Alpha virt. eigenvalues -- 0.58649 0.59444 0.60893 0.62933 0.64954 Alpha virt. eigenvalues -- 0.65737 0.67693 0.68536 0.69500 0.71357 Alpha virt. eigenvalues -- 0.72092 0.74025 0.75572 0.75745 0.78566 Alpha virt. eigenvalues -- 0.79010 0.80159 0.81057 0.82091 0.83591 Alpha virt. eigenvalues -- 0.85138 0.86103 0.87398 0.88357 0.88499 Alpha virt. eigenvalues -- 0.88824 0.90243 0.92915 0.93340 0.95032 Alpha virt. eigenvalues -- 0.95326 0.96485 0.96555 0.99551 1.00480 Alpha virt. eigenvalues -- 1.03411 1.03735 1.04955 1.08059 1.09093 Alpha virt. eigenvalues -- 1.11199 1.11775 1.14079 1.15431 1.20422 Alpha virt. eigenvalues -- 1.21004 1.25200 1.26412 1.28692 1.31819 Alpha virt. eigenvalues -- 1.33194 1.34385 1.36310 1.37220 1.41784 Alpha virt. eigenvalues -- 1.44109 1.46576 1.47626 1.49377 1.50257 Alpha virt. eigenvalues -- 1.56252 1.58343 1.61493 1.63945 1.66852 Alpha virt. eigenvalues -- 1.69904 1.71877 1.73887 1.75816 1.77232 Alpha virt. eigenvalues -- 1.78053 1.78342 1.79743 1.80886 1.82584 Alpha virt. eigenvalues -- 1.82636 1.85674 1.87989 1.89853 1.91193 Alpha virt. eigenvalues -- 1.93591 1.94173 1.95578 1.97081 2.02907 Alpha virt. eigenvalues -- 2.03460 2.06087 2.07297 2.08711 2.09348 Alpha virt. eigenvalues -- 2.10007 2.13357 2.14694 2.15997 2.19350 Alpha virt. eigenvalues -- 2.23033 2.23961 2.26981 2.27519 2.30357 Alpha virt. eigenvalues -- 2.34192 2.35143 2.36449 2.37112 2.37335 Alpha virt. eigenvalues -- 2.43554 2.47694 2.49427 2.49954 2.55374 Alpha virt. eigenvalues -- 2.60318 2.64592 2.65988 2.67346 2.68311 Alpha virt. eigenvalues -- 2.71524 2.72097 2.73992 2.79616 2.81473 Alpha virt. eigenvalues -- 2.84819 2.89908 2.92051 2.99597 3.02142 Alpha virt. eigenvalues -- 3.09130 3.13792 3.23174 3.83520 4.02647 Alpha virt. eigenvalues -- 4.07716 4.12525 4.19614 4.26260 4.31404 Alpha virt. eigenvalues -- 4.32512 4.43265 4.46065 4.53139 4.56333 Alpha virt. eigenvalues -- 4.62329 4.91817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.108658 0.360606 -0.036918 0.005199 0.000368 -0.000007 2 C 0.360606 4.987663 0.535896 -0.040332 -0.020767 0.000422 3 C -0.036918 0.535896 4.876604 0.518910 -0.035757 0.004295 4 C 0.005199 -0.040332 0.518910 4.919213 0.477853 -0.020763 5 C 0.000368 -0.020767 -0.035757 0.477853 5.189583 0.321010 6 C -0.000007 0.000422 0.004295 -0.020763 0.321010 4.826115 7 O -0.000000 0.000003 -0.000077 0.002718 -0.054442 0.269599 8 H 0.000000 -0.000005 -0.000016 -0.000148 0.000595 -0.029762 9 H 0.000000 0.000007 -0.000435 0.000373 -0.042297 0.370976 10 H 0.000000 0.000023 0.000460 0.001288 -0.065172 0.374536 11 H -0.000009 0.005164 -0.009731 -0.038720 0.356608 -0.038487 12 H -0.000127 0.005612 -0.039540 0.370176 -0.061676 -0.006461 13 H -0.005960 -0.059077 0.370697 -0.038995 0.005316 -0.000076 14 H -0.047425 0.368149 -0.039641 -0.011628 0.006495 0.000053 15 H 0.361979 -0.029056 -0.004413 -0.000197 -0.000000 0.000000 16 H 0.374731 -0.032143 -0.005562 0.000147 0.000031 0.000000 17 H 0.372119 -0.029280 0.003271 -0.000131 0.000009 -0.000000 18 C -0.016330 0.114687 -0.008495 -0.023223 -0.020925 0.001199 19 C -0.002260 -0.003091 -0.002292 -0.001260 0.000102 0.000013 20 O 0.000069 -0.001587 0.002583 0.003091 -0.002196 -0.000046 21 C -0.000015 0.000288 -0.000614 -0.003693 0.002555 -0.000610 22 O 0.000000 0.000015 0.000123 -0.001577 -0.004773 0.004606 23 C 0.001708 -0.023031 -0.027151 -0.007374 0.103274 -0.014386 24 H -0.000027 0.000533 0.000381 0.001641 -0.010505 -0.003227 25 O -0.000223 -0.003361 -0.001761 0.000088 0.000015 0.000000 26 H -0.000171 -0.012606 0.000852 0.000486 0.000774 -0.000025 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 0.000000 -0.000009 -0.000127 2 C 0.000003 -0.000005 0.000007 0.000023 0.005164 0.005612 3 C -0.000077 -0.000016 -0.000435 0.000460 -0.009731 -0.039540 4 C 0.002718 -0.000148 0.000373 0.001288 -0.038720 0.370176 5 C -0.054442 0.000595 -0.042297 -0.065172 0.356608 -0.061676 6 C 0.269599 -0.029762 0.370976 0.374536 -0.038487 -0.006461 7 O 8.266777 0.220876 -0.039360 -0.029196 0.002716 0.000054 8 H 0.220876 0.346197 0.005972 -0.008957 -0.000375 -0.000025 9 H -0.039360 0.005972 0.582761 -0.037520 -0.002899 0.000475 10 H -0.029196 -0.008957 -0.037520 0.603634 0.005214 0.007036 11 H 0.002716 -0.000375 -0.002899 0.005214 0.565993 0.005231 12 H 0.000054 -0.000025 0.000475 0.007036 0.005231 0.574329 13 H 0.000000 -0.000000 0.000002 -0.000003 -0.000012 -0.007037 14 H 0.000001 0.000000 0.000009 0.000003 0.005950 -0.000014 15 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000001 16 H -0.000000 0.000000 0.000000 -0.000000 0.000003 -0.000002 17 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000003 18 C 0.000591 0.000176 -0.000021 0.000023 -0.004207 -0.000035 19 C -0.000001 0.000002 -0.000000 -0.000004 0.000005 -0.000071 20 O -0.000008 0.000434 -0.000001 -0.000022 -0.000008 -0.000069 21 C -0.001153 0.000046 0.000133 -0.000231 0.000809 0.000530 22 O -0.013743 0.043991 0.000025 0.002852 0.000141 -0.000068 23 C -0.001231 -0.001538 0.000933 -0.001154 -0.016687 0.000676 24 H 0.015624 -0.000702 0.000033 0.000406 -0.002292 -0.000032 25 O 0.000000 0.000000 0.000000 0.000000 0.000001 0.000002 26 H -0.000000 -0.000003 0.000001 -0.000000 0.000090 0.000006 13 14 15 16 17 18 1 C -0.005960 -0.047425 0.361979 0.374731 0.372119 -0.016330 2 C -0.059077 0.368149 -0.029056 -0.032143 -0.029280 0.114687 3 C 0.370697 -0.039641 -0.004413 -0.005562 0.003271 -0.008495 4 C -0.038995 -0.011628 -0.000197 0.000147 -0.000131 -0.023223 5 C 0.005316 0.006495 -0.000000 0.000031 0.000009 -0.020925 6 C -0.000076 0.000053 0.000000 0.000000 -0.000000 0.001199 7 O 0.000000 0.000001 0.000000 -0.000000 0.000000 0.000591 8 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000176 9 H 0.000002 0.000009 -0.000000 0.000000 0.000000 -0.000021 10 H -0.000003 0.000003 0.000000 -0.000000 -0.000000 0.000023 11 H -0.000012 0.005950 0.000001 0.000003 0.000000 -0.004207 12 H -0.007037 -0.000014 -0.000001 -0.000002 0.000003 -0.000035 13 H 0.572298 0.005433 0.000572 0.003693 0.000033 0.000388 14 H 0.005433 0.572703 0.000292 0.004174 -0.003153 -0.017848 15 H 0.000572 0.000292 0.555688 -0.025647 -0.030199 0.001274 16 H 0.003693 0.004174 -0.025647 0.509077 -0.026271 -0.003243 17 H 0.000033 -0.003153 -0.030199 -0.026271 0.552995 -0.002027 18 C 0.000388 -0.017848 0.001274 -0.003243 -0.002027 5.397813 19 C 0.001109 0.001565 0.000168 0.001312 -0.000503 0.329088 20 O -0.000167 -0.000029 0.000000 -0.000005 0.000003 -0.102097 21 C -0.000028 -0.000005 -0.000000 0.000011 -0.000003 -0.033781 22 O 0.000002 0.000001 0.000000 0.000000 -0.000000 0.003691 23 C -0.000132 -0.006542 -0.000032 0.000008 0.000133 0.363161 24 H 0.000006 0.000275 0.000000 -0.000001 -0.000004 -0.024795 25 O -0.000007 0.000064 0.000075 0.007979 0.000128 -0.072366 26 H -0.000077 -0.004610 -0.000008 -0.000201 0.003712 0.358626 19 20 21 22 23 24 1 C -0.002260 0.000069 -0.000015 0.000000 0.001708 -0.000027 2 C -0.003091 -0.001587 0.000288 0.000015 -0.023031 0.000533 3 C -0.002292 0.002583 -0.000614 0.000123 -0.027151 0.000381 4 C -0.001260 0.003091 -0.003693 -0.001577 -0.007374 0.001641 5 C 0.000102 -0.002196 0.002555 -0.004773 0.103274 -0.010505 6 C 0.000013 -0.000046 -0.000610 0.004606 -0.014386 -0.003227 7 O -0.000001 -0.000008 -0.001153 -0.013743 -0.001231 0.015624 8 H 0.000002 0.000434 0.000046 0.043991 -0.001538 -0.000702 9 H -0.000000 -0.000001 0.000133 0.000025 0.000933 0.000033 10 H -0.000004 -0.000022 -0.000231 0.002852 -0.001154 0.000406 11 H 0.000005 -0.000008 0.000809 0.000141 -0.016687 -0.002292 12 H -0.000071 -0.000069 0.000530 -0.000068 0.000676 -0.000032 13 H 0.001109 -0.000167 -0.000028 0.000002 -0.000132 0.000006 14 H 0.001565 -0.000029 -0.000005 0.000001 -0.006542 0.000275 15 H 0.000168 0.000000 -0.000000 0.000000 -0.000032 0.000000 16 H 0.001312 -0.000005 0.000011 0.000000 0.000008 -0.000001 17 H -0.000503 0.000003 -0.000003 -0.000000 0.000133 -0.000004 18 C 0.329088 -0.102097 -0.033781 0.003691 0.363161 -0.024795 19 C 4.304896 0.218320 -0.025834 -0.000046 -0.033040 0.003531 20 O 0.218320 8.323019 0.237081 -0.060180 -0.094297 0.002446 21 C -0.025834 0.237081 4.302512 0.547002 0.349872 -0.026909 22 O -0.000046 -0.060180 0.547002 8.046194 -0.077765 -0.000995 23 C -0.033040 -0.094297 0.349872 -0.077765 5.408447 0.347953 24 H 0.003531 0.002446 -0.026909 -0.000995 0.347953 0.501574 25 O 0.598222 -0.063307 0.000204 -0.000025 0.003524 -0.000032 26 H -0.027622 0.002545 0.003346 -0.000037 -0.028818 -0.002166 25 26 1 C -0.000223 -0.000171 2 C -0.003361 -0.012606 3 C -0.001761 0.000852 4 C 0.000088 0.000486 5 C 0.000015 0.000774 6 C 0.000000 -0.000025 7 O 0.000000 -0.000000 8 H 0.000000 -0.000003 9 H 0.000000 0.000001 10 H 0.000000 -0.000000 11 H 0.000001 0.000090 12 H 0.000002 0.000006 13 H -0.000007 -0.000077 14 H 0.000064 -0.004610 15 H 0.000075 -0.000008 16 H 0.007979 -0.000201 17 H 0.000128 0.003712 18 C -0.072366 0.358626 19 C 0.598222 -0.027622 20 O -0.063307 0.002545 21 C 0.000204 0.003346 22 O -0.000025 -0.000037 23 C 0.003524 -0.028818 24 H -0.000032 -0.002166 25 O 7.981563 0.000335 26 H 0.000335 0.520479 Mulliken charges: 1 1 C -0.475969 2 C -0.124731 3 C -0.101669 4 C -0.113144 5 C -0.146078 6 C -0.058974 7 O -0.639748 8 H 0.423244 9 H 0.160834 10 H 0.146785 11 H 0.165500 12 H 0.151027 13 H 0.152021 14 H 0.165728 15 H 0.169504 16 H 0.191908 17 H 0.159166 18 C -0.241323 19 C 0.637690 20 O -0.465573 21 C 0.648489 22 O -0.489434 23 C -0.246512 24 H 0.197282 25 O -0.451117 26 H 0.185092 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044609 2 C 0.040997 3 C 0.050352 4 C 0.037884 5 C 0.019421 6 C 0.248645 7 O -0.216504 18 C -0.056231 19 C 0.637690 20 O -0.465573 21 C 0.648489 22 O -0.489434 23 C -0.049230 25 O -0.451117 Electronic spatial extent (au): = 2573.1708 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6082 Y= -4.2498 Z= -1.3794 Tot= 4.7487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.0863 YY= -85.7469 ZZ= -77.2516 XY= 4.3160 XZ= 5.2470 YZ= -4.5340 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0581 YY= -0.7186 ZZ= 7.7767 XY= 4.3160 XZ= 5.2470 YZ= -4.5340 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.2070 YYY= 2.3085 ZZZ= 1.7094 XYY= 8.0772 XXY= -19.7390 XXZ= 9.8537 XZZ= -3.6658 YZZ= 1.2241 YYZ= -11.0891 XYZ= -4.2006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2076.6237 YYYY= -1008.1700 ZZZZ= -324.9144 XXXY= 63.1635 XXXZ= 53.3726 YYYX= -12.5896 YYYZ= 5.6728 ZZZX= -0.4270 ZZZY= 4.2965 XXYY= -494.8151 XXZZ= -377.1485 YYZZ= -224.2471 XXYZ= -22.3842 YYXZ= -3.6472 ZZXY= 1.7575 N-N= 9.368625596617D+02 E-N=-3.481022396346D+03 KE= 6.828800660397D+02 B after Tr= -0.254916 0.052695 -0.106823 Rot= 0.998307 -0.006005 -0.003791 -0.057736 Ang= -6.67 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 O,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,7,A7,8,D6,0 H,6,B9,7,A8,8,D7,0 H,5,B10,6,A9,7,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,3,A12,4,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 C,1,B17,2,A16,3,D15,0 C,18,B18,1,A17,2,D16,0 O,19,B19,18,A18,1,D17,0 C,20,B20,19,A19,18,D18,0 O,21,B21,20,A20,19,D19,0 C,21,B22,20,A21,19,D20,0 H,23,B23,21,A22,20,D21,0 O,19,B24,20,A23,21,D22,0 H,18,B25,19,A24,20,D23,0 Variables: B1=1.50640099 B2=1.39832216 B3=1.39747305 B4=1.39323238 B5=1.51704882 B6=1.41705545 B7=0.97749818 B8=1.0988215 B9=1.09946711 B10=1.08648133 B11=1.0893835 B12=1.08903631 B13=1.08747363 B14=1.09860705 B15=1.09372483 B16=1.09451898 B17=2.99667725 B18=1.48239048 B19=1.40686098 B20=1.38711915 B21=1.21174703 B22=1.47079619 B23=1.08039474 B24=1.20044973 B25=1.08230382 A1=121.62819525 A2=122.98575829 A3=123.5020847 A4=121.41037868 A5=113.786205 A6=105.56561879 A7=106.32519082 A8=111.39596358 A9=114.80122221 A10=117.81506957 A11=117.85700088 A12=117.28329818 A13=110.0409858 A14=111.47326033 A15=111.63038849 A16=44.62388145 A17=88.35209269 A18=107.47929357 A19=108.94962706 A20=121.40165152 A21=108.28382832 A22=120.22483254 A23=121.25915688 A24=119.3573804 D1=-175.89874607 D2=-0.48708674 D3=174.16218491 D4=-144.91287541 D5=80.16223375 D6=-160.77869373 D7=-44.21167879 D8=59.35187275 D9=6.58155874 D10=-167.72455025 D11=32.12201281 D12=-77.26202227 D13=42.96792075 D14=163.75038552 D15=114.67345967 D16=-113.22847732 D17=135.83127874 D18=9.29938232 D19=171.26635419 D20=-9.14545312 D21=161.40685116 D22=-171.05885299 D23=-155.66483605 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FTS\RB3LYP\6-31G(d)\C10H12O4\BESSELMAN\22-Dec-202 0\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y FREQ\\C10H12O4 D-A Endo TS\\0,1\C,0.0520829893,-0.0363508053,0.01211 90468\C,0.0665373219,-0.0225335325,1.5183873156\C,1.2594448095,-0.1216 166627,2.2412006496\C,1.2999268555,-0.1954080187,3.6361368329\C,0.1630 352166,-0.1678422314,4.4410057631\C,0.2504019848,-0.3819105258,5.94033 19278\O,-0.8567652968,-1.0799217372,6.4834774904\H,-0.6884739947,-2.02 45707263,6.2968789481\H,0.2644301367,0.6025427632,6.4282495709\H,1.198 7729467,-0.8813707952,6.1851989922\H,-0.7065233261,0.393591376,4.11069 9944\H,2.2431892288,-0.4839467434,4.0984764393\H,2.1710825733,-0.35402 51851,1.6926544246\H,-0.7570746317,0.5114481879,1.986496024\H,0.364502 0507,0.942629735,-0.3763766303\H,0.7284426981,-0.7971615561,-0.3878041 354\H,-0.9499611437,-0.2368103219,-0.3799209112\C,-0.9724936642,-1.843 8780135,2.1715547589\C,0.0135836129,-2.8590669992,1.7305054682\O,0.613 338355,-3.3950149983,2.88476359\C,-0.0738203949,-2.9418484217,4.001254 7211\O,0.1526452833,-3.3864697137,5.1054992898\C,-1.0235201808,-1.9051 782518,3.5692515799\H,-1.8554734459,-1.6320005237,4.2020868618\O,0.330 4507968,-3.2309033913,0.6339597837\H,-1.8047291775,-1.5966816061,1.525 2889038\\Version=ES64L-G16RevC.01\State=1-A\HF=-689.1067329\RMSD=6.120 e-09\RMSF=2.152e-05\Dipole=-0.3176749,1.7250567,-0.643233\Quadrupole=5 .895555,-1.1283598,-4.7671952,2.8305154,4.3108523,-3.3954705\PG=C01 [X (C10H12O4)]\\@ The archive entry for this job was punched. KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 8 hours 51 minutes 8.2 seconds. Elapsed time: 0 days 0 hours 44 minutes 32.7 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 20:46:45 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" -------------------- C10H12O4 D-A Endo TS -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0520829893,-0.0363508053,0.0121190468 C,0,0.0665373219,-0.0225335325,1.5183873156 C,0,1.2594448095,-0.1216166627,2.2412006496 C,0,1.2999268555,-0.1954080187,3.6361368329 C,0,0.1630352166,-0.1678422314,4.4410057631 C,0,0.2504019848,-0.3819105258,5.9403319278 O,0,-0.8567652968,-1.0799217372,6.4834774904 H,0,-0.6884739947,-2.0245707263,6.2968789481 H,0,0.2644301367,0.6025427632,6.4282495709 H,0,1.1987729467,-0.8813707952,6.1851989922 H,0,-0.7065233261,0.393591376,4.110699944 H,0,2.2431892288,-0.4839467434,4.0984764393 H,0,2.1710825733,-0.3540251851,1.6926544246 H,0,-0.7570746317,0.5114481879,1.986496024 H,0,0.3645020507,0.942629735,-0.3763766303 H,0,0.7284426981,-0.7971615561,-0.3878041354 H,0,-0.9499611437,-0.2368103219,-0.3799209112 C,0,-0.9724936642,-1.8438780135,2.1715547589 C,0,0.0135836129,-2.8590669992,1.7305054682 O,0,0.613338355,-3.3950149983,2.88476359 C,0,-0.0738203949,-2.9418484217,4.0012547211 O,0,0.1526452833,-3.3864697137,5.1054992898 C,0,-1.0235201808,-1.9051782518,3.5692515799 H,0,-1.8554734459,-1.6320005237,4.2020868618 O,0,0.3304507968,-3.2309033913,0.6339597837 H,0,-1.8047291775,-1.5966816061,1.5252889038 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0986 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3983 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3975 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.089 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0894 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.517 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(5,23) 2.2773 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.4171 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.0988 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(7,8) 0.9775 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4824 calculate D2E/DX2 analytically ! ! R19 R(18,23) 1.4 calculate D2E/DX2 analytically ! ! R20 R(18,26) 1.0823 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4069 calculate D2E/DX2 analytically ! ! R22 R(19,25) 1.2004 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.3871 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.2117 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.4708 calculate D2E/DX2 analytically ! ! R26 R(23,24) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.041 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.4733 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.6304 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 108.3431 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.2711 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.9255 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6282 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.3188 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 117.2833 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.9858 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 117.962 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 117.857 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.5021 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 117.5616 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 117.8151 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.4104 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 119.1885 calculate D2E/DX2 analytically ! ! A18 A(4,5,23) 100.8904 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 114.8012 calculate D2E/DX2 analytically ! ! A20 A(6,5,23) 107.4986 calculate D2E/DX2 analytically ! ! A21 A(11,5,23) 82.0006 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 113.7862 calculate D2E/DX2 analytically ! ! A23 A(5,6,9) 108.25 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 109.5051 calculate D2E/DX2 analytically ! ! A25 A(7,6,9) 106.3252 calculate D2E/DX2 analytically ! ! A26 A(7,6,10) 111.396 calculate D2E/DX2 analytically ! ! A27 A(9,6,10) 107.2827 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 105.5656 calculate D2E/DX2 analytically ! ! A29 A(19,18,23) 106.9359 calculate D2E/DX2 analytically ! ! A30 A(19,18,26) 119.3574 calculate D2E/DX2 analytically ! ! A31 A(23,18,26) 125.3188 calculate D2E/DX2 analytically ! ! A32 A(18,19,20) 107.4793 calculate D2E/DX2 analytically ! ! A33 A(18,19,25) 131.2603 calculate D2E/DX2 analytically ! ! A34 A(20,19,25) 121.2592 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 108.9496 calculate D2E/DX2 analytically ! ! A36 A(20,21,22) 121.4017 calculate D2E/DX2 analytically ! ! A37 A(20,21,23) 108.2838 calculate D2E/DX2 analytically ! ! A38 A(22,21,23) 130.3129 calculate D2E/DX2 analytically ! ! A39 A(5,23,18) 109.2555 calculate D2E/DX2 analytically ! ! A40 A(5,23,21) 95.097 calculate D2E/DX2 analytically ! ! A41 A(5,23,24) 89.089 calculate D2E/DX2 analytically ! ! A42 A(18,23,21) 107.4919 calculate D2E/DX2 analytically ! ! A43 A(18,23,24) 126.9981 calculate D2E/DX2 analytically ! ! A44 A(21,23,24) 120.2248 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -77.262 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 75.2284 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 42.9679 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) -164.5416 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 163.7504 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -43.7591 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -175.8987 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,13) -8.6739 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 32.122 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,13) -160.6531 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.4871 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,12) 167.1228 calculate D2E/DX2 analytically ! ! D13 D(13,3,4,5) -167.7246 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,12) -0.1147 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 174.1622 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,11) -31.1348 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,23) 55.7208 calculate D2E/DX2 analytically ! ! D18 D(12,4,5,6) 6.5816 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,11) 161.2846 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,23) -111.8598 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) -144.9129 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,9) 97.1311 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,10) -19.5274 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,7) 59.3519 calculate D2E/DX2 analytically ! ! D25 D(11,5,6,9) -58.6042 calculate D2E/DX2 analytically ! ! D26 D(11,5,6,10) -175.2626 calculate D2E/DX2 analytically ! ! D27 D(23,5,6,7) -29.7854 calculate D2E/DX2 analytically ! ! D28 D(23,5,6,9) -147.7415 calculate D2E/DX2 analytically ! ! D29 D(23,5,6,10) 95.6001 calculate D2E/DX2 analytically ! ! D30 D(4,5,23,18) -43.9043 calculate D2E/DX2 analytically ! ! D31 D(4,5,23,21) 66.6321 calculate D2E/DX2 analytically ! ! D32 D(4,5,23,24) -173.1003 calculate D2E/DX2 analytically ! ! D33 D(6,5,23,18) -172.0112 calculate D2E/DX2 analytically ! ! D34 D(6,5,23,21) -61.4747 calculate D2E/DX2 analytically ! ! D35 D(6,5,23,24) 58.7928 calculate D2E/DX2 analytically ! ! D36 D(11,5,23,18) 74.4205 calculate D2E/DX2 analytically ! ! D37 D(11,5,23,21) -175.043 calculate D2E/DX2 analytically ! ! D38 D(11,5,23,24) -54.7754 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,8) 80.1622 calculate D2E/DX2 analytically ! ! D40 D(9,6,7,8) -160.7787 calculate D2E/DX2 analytically ! ! D41 D(10,6,7,8) -44.2117 calculate D2E/DX2 analytically ! ! D42 D(23,18,19,20) -5.8208 calculate D2E/DX2 analytically ! ! D43 D(23,18,19,25) 174.5865 calculate D2E/DX2 analytically ! ! D44 D(26,18,19,20) -155.6648 calculate D2E/DX2 analytically ! ! D45 D(26,18,19,25) 24.7425 calculate D2E/DX2 analytically ! ! D46 D(19,18,23,5) 102.3843 calculate D2E/DX2 analytically ! ! D47 D(19,18,23,21) 0.3348 calculate D2E/DX2 analytically ! ! D48 D(19,18,23,24) -153.6036 calculate D2E/DX2 analytically ! ! D49 D(26,18,23,5) -110.0686 calculate D2E/DX2 analytically ! ! D50 D(26,18,23,21) 147.882 calculate D2E/DX2 analytically ! ! D51 D(26,18,23,24) -6.0565 calculate D2E/DX2 analytically ! ! D52 D(18,19,20,21) 9.2994 calculate D2E/DX2 analytically ! ! D53 D(25,19,20,21) -171.0589 calculate D2E/DX2 analytically ! ! D54 D(19,20,21,22) 171.2664 calculate D2E/DX2 analytically ! ! D55 D(19,20,21,23) -9.1455 calculate D2E/DX2 analytically ! ! D56 D(20,21,23,5) -106.674 calculate D2E/DX2 analytically ! ! D57 D(20,21,23,18) 5.3659 calculate D2E/DX2 analytically ! ! D58 D(20,21,23,24) 161.4069 calculate D2E/DX2 analytically ! ! D59 D(22,21,23,5) 72.8651 calculate D2E/DX2 analytically ! ! D60 D(22,21,23,18) -175.0951 calculate D2E/DX2 analytically ! ! D61 D(22,21,23,24) -19.0541 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052083 -0.036351 0.012119 2 6 0 0.066537 -0.022534 1.518387 3 6 0 1.259445 -0.121617 2.241201 4 6 0 1.299927 -0.195408 3.636137 5 6 0 0.163035 -0.167842 4.441006 6 6 0 0.250402 -0.381911 5.940332 7 8 0 -0.856765 -1.079922 6.483477 8 1 0 -0.688474 -2.024571 6.296879 9 1 0 0.264430 0.602543 6.428250 10 1 0 1.198773 -0.881371 6.185199 11 1 0 -0.706523 0.393591 4.110700 12 1 0 2.243189 -0.483947 4.098476 13 1 0 2.171083 -0.354025 1.692654 14 1 0 -0.757075 0.511448 1.986496 15 1 0 0.364502 0.942630 -0.376377 16 1 0 0.728443 -0.797162 -0.387804 17 1 0 -0.949961 -0.236810 -0.379921 18 6 0 -0.972494 -1.843878 2.171555 19 6 0 0.013584 -2.859067 1.730505 20 8 0 0.613338 -3.395015 2.884764 21 6 0 -0.073820 -2.941848 4.001255 22 8 0 0.152645 -3.386470 5.105499 23 6 0 -1.023520 -1.905178 3.569252 24 1 0 -1.855473 -1.632001 4.202087 25 8 0 0.330451 -3.230903 0.633960 26 1 0 -1.804729 -1.596682 1.525289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506401 0.000000 3 C 2.536493 1.398322 0.000000 4 C 3.836133 2.456827 1.397473 0.000000 5 C 4.432227 2.927819 2.458331 1.393232 0.000000 6 C 5.941586 4.440332 3.843110 2.538819 1.517049 7 O 6.617668 5.159717 4.836694 3.679814 2.458368 8 H 6.633223 5.235664 4.885095 3.791981 2.759850 9 H 6.451357 4.953446 4.364154 3.082997 2.133755 10 H 6.335288 4.878390 4.016968 2.641684 2.150369 11 H 4.190310 2.736945 2.761430 2.144288 1.086481 12 H 4.658284 3.406989 2.132724 1.089384 2.131734 13 H 2.723100 2.137608 1.089036 2.135696 3.408864 14 H 2.202949 1.087474 2.128849 2.729875 2.707888 15 H 1.098607 2.147197 2.963993 4.274390 4.947819 16 H 1.093725 2.161419 2.765862 4.108625 4.902360 17 H 1.094519 2.163968 3.430018 4.603524 4.948217 18 C 2.996677 2.196249 2.820033 3.166441 3.041205 19 C 3.304854 2.844946 3.050674 3.518691 3.822543 20 O 4.455078 3.679620 3.398053 3.357596 3.610998 21 C 4.936696 3.834935 3.581772 3.092479 2.818615 22 O 6.097207 4.918420 4.482017 3.695694 3.286521 23 C 4.159643 2.989753 3.186964 2.885515 2.277324 24 H 4.872443 3.672431 3.978574 3.512926 2.505039 25 O 3.266396 3.338488 3.621314 4.378034 4.889169 26 H 2.858683 2.445328 3.475271 4.007260 3.796720 6 7 8 9 10 6 C 0.000000 7 O 1.417055 0.000000 8 H 1.925343 0.977498 0.000000 9 H 1.098822 2.022577 2.797679 0.000000 10 H 1.099467 2.086535 2.209317 1.770330 0.000000 11 H 2.205598 2.797121 3.259941 2.521398 3.091800 12 H 2.715519 3.956404 3.975065 3.244039 2.367100 13 H 4.661819 5.713736 5.671567 5.193862 4.626709 14 H 4.176831 4.771293 5.001550 4.558612 4.836775 15 H 6.455094 7.255330 7.378711 6.813854 6.861287 16 H 6.359738 7.057432 6.942563 6.973741 6.590347 17 H 6.434868 6.915617 6.916944 6.966380 6.937818 18 C 4.223329 4.380605 4.139036 5.063043 4.663707 19 C 4.890299 5.149137 4.694788 5.840759 5.015999 20 O 4.306625 4.524556 3.900688 5.353363 4.189751 21 C 3.227758 3.200188 2.547369 4.308994 3.261085 22 O 3.119916 2.870174 1.995404 4.204091 2.921584 23 C 3.092773 3.033409 2.750720 4.015140 3.581892 24 H 3.003154 2.550873 2.429846 3.800391 3.718145 25 O 6.023351 6.344530 5.878954 6.947911 6.090201 26 H 5.019147 5.074378 4.919064 5.758214 5.589942 11 12 13 14 15 11 H 0.000000 12 H 3.077503 0.000000 13 H 3.832296 2.410406 0.000000 14 H 2.128071 3.801691 3.067489 0.000000 15 H 4.645686 5.058547 3.037423 2.650852 0.000000 16 H 4.869657 4.745448 2.570192 3.091363 1.777486 17 H 4.541183 5.505754 3.748363 2.489382 1.766042 18 C 2.972759 3.987864 3.511564 2.372386 4.005513 19 C 4.094346 4.027359 3.306277 3.466961 4.360619 20 O 4.195056 3.550187 3.618744 4.236198 5.432506 21 C 3.396682 3.379240 4.131108 4.056026 5.868982 22 O 4.002082 3.716061 4.991725 5.074400 6.988344 23 C 2.382854 3.601579 4.016613 2.901067 5.060099 24 H 2.330549 4.257675 4.913616 3.272567 5.702573 25 O 5.128353 4.817387 3.575638 4.125198 4.294219 26 H 3.442614 4.923933 4.168847 2.398855 3.843176 16 17 18 19 20 16 H 0.000000 17 H 1.769490 0.000000 18 C 3.246401 3.015494 0.000000 19 C 3.041334 3.501221 1.482390 0.000000 20 O 4.179927 4.803783 2.330141 1.406861 0.000000 21 C 4.950469 5.222983 2.315374 2.273938 1.387119 22 O 6.100200 6.420742 3.500508 3.418783 2.268034 23 C 4.467143 4.287753 1.399971 2.316565 2.316774 24 H 5.332980 4.874557 2.224321 3.332834 3.307354 25 O 2.669363 3.410572 2.446569 1.200450 2.274440 26 H 3.273548 2.491928 1.082304 2.223059 3.305938 21 22 23 24 25 21 C 0.000000 22 O 1.211747 0.000000 23 C 1.470796 2.436729 0.000000 24 H 2.220433 2.815467 1.080395 0.000000 25 O 3.403772 4.477776 3.493812 4.479541 0.000000 26 H 3.306951 4.455621 2.209806 2.677512 2.832692 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -3.179797 -1.417462 -0.396774 2 6 0 -1.678079 -1.454400 -0.283984 3 6 0 -1.036743 -1.493272 0.957983 4 6 0 0.352774 -1.444279 1.098597 5 6 0 1.232330 -1.362237 0.021217 6 6 0 2.723843 -1.180270 0.230302 7 8 0 3.345500 -0.376250 -0.757189 8 1 0 3.154777 0.547702 -0.501376 9 1 0 3.202595 -2.167538 0.171079 10 1 0 2.907726 -0.788177 1.240885 11 1 0 0.957438 -1.823106 -0.923492 12 1 0 0.752454 -1.264470 2.095934 13 1 0 -1.643886 -1.351364 1.850866 14 1 0 -1.159302 -1.904350 -1.127200 15 1 0 -3.595539 -2.418448 -0.217545 16 1 0 -3.618972 -0.727301 0.329199 17 1 0 -3.501849 -1.105855 -1.395351 18 6 0 -0.943160 0.457618 -1.076188 19 6 0 -1.442440 1.368307 -0.018432 20 8 0 -0.327468 1.820709 0.710558 21 6 0 0.829567 1.427257 0.054384 22 8 0 1.919181 1.829317 0.399957 23 6 0 0.455198 0.503895 -1.027508 24 1 0 1.140764 0.311759 -1.840119 25 8 0 -2.555166 1.720031 0.263010 26 1 0 -1.533539 0.309739 -1.971155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0762861 0.6002580 0.4528103 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 936.8625596617 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556243/Gau-8127.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -689.106732906 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 234 NOA= 52 NOB= 52 NVA= 182 NVB= 182 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=390758392. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.17D-14 1.23D-09 XBig12= 2.07D+02 9.38D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.17D-14 1.23D-09 XBig12= 4.85D+01 1.01D+00. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 5.69D-01 9.78D-02. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 2.09D-03 6.39D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 3.80D-06 2.92D-04. 71 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 4.78D-09 7.42D-06. 4 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 4.06D-12 1.74D-07. 3 vectors produced by pass 7 Test12= 1.17D-14 1.23D-09 XBig12= 3.32D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 468 with 81 vectors. Isotropic polarizability for W= 0.000000 121.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21326 -19.16006 -19.15768 -19.14121 -10.33659 Alpha occ. eigenvalues -- -10.33452 -10.24531 -10.23889 -10.23367 -10.23032 Alpha occ. eigenvalues -- -10.22821 -10.21602 -10.21543 -10.20163 -1.13391 Alpha occ. eigenvalues -- -1.06886 -1.03122 -1.01547 -0.85633 -0.81900 Alpha occ. eigenvalues -- -0.79259 -0.72984 -0.69599 -0.65903 -0.62772 Alpha occ. eigenvalues -- -0.62285 -0.57663 -0.55507 -0.52537 -0.50544 Alpha occ. eigenvalues -- -0.49539 -0.48044 -0.47652 -0.46752 -0.45035 Alpha occ. eigenvalues -- -0.44526 -0.43591 -0.43165 -0.42002 -0.40859 Alpha occ. eigenvalues -- -0.40350 -0.39970 -0.38742 -0.37242 -0.36176 Alpha occ. eigenvalues -- -0.33642 -0.32728 -0.30766 -0.28582 -0.27484 Alpha occ. eigenvalues -- -0.26908 -0.25365 Alpha virt. eigenvalues -- -0.07734 -0.05480 0.01319 0.04135 0.06992 Alpha virt. eigenvalues -- 0.08739 0.09765 0.10385 0.11192 0.12585 Alpha virt. eigenvalues -- 0.13745 0.14434 0.15546 0.15719 0.17353 Alpha virt. eigenvalues -- 0.18198 0.19638 0.20762 0.21551 0.23098 Alpha virt. eigenvalues -- 0.24414 0.25001 0.26112 0.28509 0.30011 Alpha virt. eigenvalues -- 0.33705 0.36128 0.37825 0.41612 0.43131 Alpha virt. eigenvalues -- 0.43986 0.45940 0.48214 0.49802 0.51822 Alpha virt. eigenvalues -- 0.52500 0.53869 0.54631 0.56162 0.57136 Alpha virt. eigenvalues -- 0.58649 0.59444 0.60893 0.62933 0.64954 Alpha virt. eigenvalues -- 0.65737 0.67693 0.68536 0.69500 0.71357 Alpha virt. eigenvalues -- 0.72092 0.74025 0.75572 0.75745 0.78566 Alpha virt. eigenvalues -- 0.79010 0.80159 0.81057 0.82091 0.83591 Alpha virt. eigenvalues -- 0.85138 0.86103 0.87398 0.88357 0.88499 Alpha virt. eigenvalues -- 0.88824 0.90243 0.92915 0.93340 0.95032 Alpha virt. eigenvalues -- 0.95326 0.96485 0.96555 0.99551 1.00480 Alpha virt. eigenvalues -- 1.03411 1.03735 1.04955 1.08059 1.09093 Alpha virt. eigenvalues -- 1.11199 1.11775 1.14079 1.15431 1.20422 Alpha virt. eigenvalues -- 1.21004 1.25200 1.26412 1.28692 1.31819 Alpha virt. eigenvalues -- 1.33194 1.34385 1.36310 1.37220 1.41784 Alpha virt. eigenvalues -- 1.44109 1.46576 1.47626 1.49377 1.50257 Alpha virt. eigenvalues -- 1.56252 1.58343 1.61493 1.63945 1.66852 Alpha virt. eigenvalues -- 1.69904 1.71877 1.73887 1.75816 1.77232 Alpha virt. eigenvalues -- 1.78053 1.78342 1.79743 1.80886 1.82584 Alpha virt. eigenvalues -- 1.82636 1.85674 1.87988 1.89853 1.91193 Alpha virt. eigenvalues -- 1.93591 1.94173 1.95578 1.97081 2.02907 Alpha virt. eigenvalues -- 2.03460 2.06087 2.07297 2.08711 2.09348 Alpha virt. eigenvalues -- 2.10007 2.13357 2.14694 2.15997 2.19350 Alpha virt. eigenvalues -- 2.23033 2.23961 2.26981 2.27519 2.30357 Alpha virt. eigenvalues -- 2.34192 2.35143 2.36449 2.37112 2.37335 Alpha virt. eigenvalues -- 2.43554 2.47694 2.49427 2.49954 2.55374 Alpha virt. eigenvalues -- 2.60318 2.64592 2.65988 2.67346 2.68311 Alpha virt. eigenvalues -- 2.71524 2.72097 2.73992 2.79616 2.81473 Alpha virt. eigenvalues -- 2.84819 2.89908 2.92051 2.99597 3.02142 Alpha virt. eigenvalues -- 3.09130 3.13792 3.23174 3.83520 4.02647 Alpha virt. eigenvalues -- 4.07716 4.12525 4.19614 4.26260 4.31404 Alpha virt. eigenvalues -- 4.32512 4.43265 4.46065 4.53139 4.56333 Alpha virt. eigenvalues -- 4.62329 4.91817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.108658 0.360606 -0.036918 0.005199 0.000368 -0.000007 2 C 0.360606 4.987663 0.535896 -0.040332 -0.020767 0.000422 3 C -0.036918 0.535896 4.876604 0.518910 -0.035757 0.004295 4 C 0.005199 -0.040332 0.518910 4.919213 0.477853 -0.020763 5 C 0.000368 -0.020767 -0.035757 0.477853 5.189582 0.321010 6 C -0.000007 0.000422 0.004295 -0.020763 0.321010 4.826115 7 O -0.000000 0.000003 -0.000077 0.002718 -0.054442 0.269599 8 H 0.000000 -0.000005 -0.000016 -0.000148 0.000595 -0.029762 9 H 0.000000 0.000007 -0.000435 0.000373 -0.042297 0.370976 10 H 0.000000 0.000023 0.000460 0.001288 -0.065172 0.374536 11 H -0.000009 0.005164 -0.009731 -0.038720 0.356608 -0.038487 12 H -0.000127 0.005612 -0.039540 0.370176 -0.061676 -0.006461 13 H -0.005960 -0.059077 0.370697 -0.038995 0.005316 -0.000076 14 H -0.047425 0.368149 -0.039641 -0.011628 0.006495 0.000053 15 H 0.361979 -0.029056 -0.004413 -0.000197 -0.000000 0.000000 16 H 0.374731 -0.032143 -0.005562 0.000147 0.000031 0.000000 17 H 0.372119 -0.029280 0.003271 -0.000131 0.000009 -0.000000 18 C -0.016330 0.114686 -0.008495 -0.023223 -0.020925 0.001199 19 C -0.002260 -0.003091 -0.002292 -0.001260 0.000102 0.000013 20 O 0.000069 -0.001587 0.002583 0.003091 -0.002196 -0.000046 21 C -0.000015 0.000288 -0.000614 -0.003693 0.002555 -0.000610 22 O 0.000000 0.000015 0.000123 -0.001577 -0.004773 0.004606 23 C 0.001708 -0.023031 -0.027151 -0.007373 0.103274 -0.014386 24 H -0.000027 0.000533 0.000381 0.001641 -0.010505 -0.003227 25 O -0.000223 -0.003361 -0.001761 0.000088 0.000015 0.000000 26 H -0.000171 -0.012606 0.000852 0.000486 0.000774 -0.000025 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 0.000000 -0.000009 -0.000127 2 C 0.000003 -0.000005 0.000007 0.000023 0.005164 0.005612 3 C -0.000077 -0.000016 -0.000435 0.000460 -0.009731 -0.039540 4 C 0.002718 -0.000148 0.000373 0.001288 -0.038720 0.370176 5 C -0.054442 0.000595 -0.042297 -0.065172 0.356608 -0.061676 6 C 0.269599 -0.029762 0.370976 0.374536 -0.038487 -0.006461 7 O 8.266777 0.220876 -0.039360 -0.029196 0.002716 0.000054 8 H 0.220876 0.346197 0.005972 -0.008957 -0.000375 -0.000025 9 H -0.039360 0.005972 0.582761 -0.037520 -0.002899 0.000475 10 H -0.029196 -0.008957 -0.037520 0.603634 0.005214 0.007036 11 H 0.002716 -0.000375 -0.002899 0.005214 0.565993 0.005231 12 H 0.000054 -0.000025 0.000475 0.007036 0.005231 0.574329 13 H 0.000000 -0.000000 0.000002 -0.000003 -0.000012 -0.007037 14 H 0.000001 0.000000 0.000009 0.000003 0.005950 -0.000014 15 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000001 16 H -0.000000 0.000000 0.000000 -0.000000 0.000003 -0.000002 17 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000003 18 C 0.000591 0.000176 -0.000021 0.000023 -0.004207 -0.000035 19 C -0.000001 0.000002 -0.000000 -0.000004 0.000005 -0.000071 20 O -0.000008 0.000434 -0.000001 -0.000022 -0.000008 -0.000069 21 C -0.001153 0.000046 0.000133 -0.000231 0.000809 0.000530 22 O -0.013743 0.043991 0.000025 0.002852 0.000141 -0.000068 23 C -0.001231 -0.001538 0.000933 -0.001154 -0.016687 0.000676 24 H 0.015624 -0.000702 0.000033 0.000406 -0.002292 -0.000032 25 O 0.000000 0.000000 0.000000 0.000000 0.000001 0.000002 26 H -0.000000 -0.000003 0.000001 -0.000000 0.000090 0.000006 13 14 15 16 17 18 1 C -0.005960 -0.047425 0.361979 0.374731 0.372119 -0.016330 2 C -0.059077 0.368149 -0.029056 -0.032143 -0.029280 0.114686 3 C 0.370697 -0.039641 -0.004413 -0.005562 0.003271 -0.008495 4 C -0.038995 -0.011628 -0.000197 0.000147 -0.000131 -0.023223 5 C 0.005316 0.006495 -0.000000 0.000031 0.000009 -0.020925 6 C -0.000076 0.000053 0.000000 0.000000 -0.000000 0.001199 7 O 0.000000 0.000001 0.000000 -0.000000 0.000000 0.000591 8 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000176 9 H 0.000002 0.000009 -0.000000 0.000000 0.000000 -0.000021 10 H -0.000003 0.000003 0.000000 -0.000000 -0.000000 0.000023 11 H -0.000012 0.005950 0.000001 0.000003 0.000000 -0.004207 12 H -0.007037 -0.000014 -0.000001 -0.000002 0.000003 -0.000035 13 H 0.572298 0.005433 0.000572 0.003693 0.000033 0.000388 14 H 0.005433 0.572703 0.000292 0.004174 -0.003153 -0.017848 15 H 0.000572 0.000292 0.555688 -0.025647 -0.030199 0.001274 16 H 0.003693 0.004174 -0.025647 0.509077 -0.026271 -0.003243 17 H 0.000033 -0.003153 -0.030199 -0.026271 0.552995 -0.002027 18 C 0.000388 -0.017848 0.001274 -0.003243 -0.002027 5.397813 19 C 0.001109 0.001565 0.000168 0.001312 -0.000503 0.329088 20 O -0.000167 -0.000029 0.000000 -0.000005 0.000003 -0.102097 21 C -0.000028 -0.000005 -0.000000 0.000011 -0.000003 -0.033781 22 O 0.000002 0.000001 0.000000 0.000000 -0.000000 0.003691 23 C -0.000132 -0.006542 -0.000032 0.000008 0.000133 0.363161 24 H 0.000006 0.000275 0.000000 -0.000001 -0.000004 -0.024795 25 O -0.000007 0.000064 0.000075 0.007979 0.000128 -0.072366 26 H -0.000077 -0.004610 -0.000008 -0.000201 0.003712 0.358626 19 20 21 22 23 24 1 C -0.002260 0.000069 -0.000015 0.000000 0.001708 -0.000027 2 C -0.003091 -0.001587 0.000288 0.000015 -0.023031 0.000533 3 C -0.002292 0.002583 -0.000614 0.000123 -0.027151 0.000381 4 C -0.001260 0.003091 -0.003693 -0.001577 -0.007373 0.001641 5 C 0.000102 -0.002196 0.002555 -0.004773 0.103274 -0.010505 6 C 0.000013 -0.000046 -0.000610 0.004606 -0.014386 -0.003227 7 O -0.000001 -0.000008 -0.001153 -0.013743 -0.001231 0.015624 8 H 0.000002 0.000434 0.000046 0.043991 -0.001538 -0.000702 9 H -0.000000 -0.000001 0.000133 0.000025 0.000933 0.000033 10 H -0.000004 -0.000022 -0.000231 0.002852 -0.001154 0.000406 11 H 0.000005 -0.000008 0.000809 0.000141 -0.016687 -0.002292 12 H -0.000071 -0.000069 0.000530 -0.000068 0.000676 -0.000032 13 H 0.001109 -0.000167 -0.000028 0.000002 -0.000132 0.000006 14 H 0.001565 -0.000029 -0.000005 0.000001 -0.006542 0.000275 15 H 0.000168 0.000000 -0.000000 0.000000 -0.000032 0.000000 16 H 0.001312 -0.000005 0.000011 0.000000 0.000008 -0.000001 17 H -0.000503 0.000003 -0.000003 -0.000000 0.000133 -0.000004 18 C 0.329088 -0.102097 -0.033781 0.003691 0.363161 -0.024795 19 C 4.304895 0.218319 -0.025834 -0.000046 -0.033040 0.003531 20 O 0.218319 8.323020 0.237080 -0.060179 -0.094297 0.002446 21 C -0.025834 0.237080 4.302512 0.547002 0.349872 -0.026909 22 O -0.000046 -0.060179 0.547002 8.046195 -0.077765 -0.000995 23 C -0.033040 -0.094297 0.349872 -0.077765 5.408447 0.347953 24 H 0.003531 0.002446 -0.026909 -0.000995 0.347953 0.501574 25 O 0.598222 -0.063307 0.000204 -0.000025 0.003524 -0.000032 26 H -0.027622 0.002545 0.003346 -0.000037 -0.028818 -0.002166 25 26 1 C -0.000223 -0.000171 2 C -0.003361 -0.012606 3 C -0.001761 0.000852 4 C 0.000088 0.000486 5 C 0.000015 0.000774 6 C 0.000000 -0.000025 7 O 0.000000 -0.000000 8 H 0.000000 -0.000003 9 H 0.000000 0.000001 10 H 0.000000 -0.000000 11 H 0.000001 0.000090 12 H 0.000002 0.000006 13 H -0.000007 -0.000077 14 H 0.000064 -0.004610 15 H 0.000075 -0.000008 16 H 0.007979 -0.000201 17 H 0.000128 0.003712 18 C -0.072366 0.358626 19 C 0.598222 -0.027622 20 O -0.063307 0.002545 21 C 0.000204 0.003346 22 O -0.000025 -0.000037 23 C 0.003524 -0.028818 24 H -0.000032 -0.002166 25 O 7.981563 0.000335 26 H 0.000335 0.520479 Mulliken charges: 1 1 C -0.475969 2 C -0.124730 3 C -0.101669 4 C -0.113143 5 C -0.146077 6 C -0.058974 7 O -0.639748 8 H 0.423244 9 H 0.160834 10 H 0.146785 11 H 0.165499 12 H 0.151027 13 H 0.152021 14 H 0.165728 15 H 0.169504 16 H 0.191908 17 H 0.159166 18 C -0.241323 19 C 0.637691 20 O -0.465573 21 C 0.648489 22 O -0.489434 23 C -0.246512 24 H 0.197282 25 O -0.451117 26 H 0.185092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044609 2 C 0.040998 3 C 0.050352 4 C 0.037884 5 C 0.019422 6 C 0.248645 7 O -0.216504 18 C -0.056231 19 C 0.637691 20 O -0.465573 21 C 0.648489 22 O -0.489434 23 C -0.049230 25 O -0.451117 APT charges: 1 1 C 0.013530 2 C 0.166955 3 C -0.085819 4 C -0.067402 5 C 0.053619 6 C 0.457508 7 O -0.609540 8 H 0.336044 9 H -0.049281 10 H -0.048308 11 H -0.010417 12 H 0.036504 13 H 0.037475 14 H -0.015275 15 H -0.020946 16 H 0.028320 17 H -0.000610 18 C -0.117062 19 C 1.051096 20 O -0.752849 21 C 1.098319 22 O -0.762952 23 C -0.177629 24 H 0.079888 25 O -0.684946 26 H 0.043779 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020293 2 C 0.151680 3 C -0.048344 4 C -0.030899 5 C 0.043202 6 C 0.359919 7 O -0.273497 18 C -0.073283 19 C 1.051096 20 O -0.752849 21 C 1.098319 22 O -0.762952 23 C -0.097740 25 O -0.684946 Electronic spatial extent (au): = 2573.1708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6082 Y= -4.2498 Z= -1.3794 Tot= 4.7487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.0863 YY= -85.7469 ZZ= -77.2516 XY= 4.3160 XZ= 5.2470 YZ= -4.5340 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0581 YY= -0.7186 ZZ= 7.7767 XY= 4.3160 XZ= 5.2470 YZ= -4.5340 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.2071 YYY= 2.3085 ZZZ= 1.7094 XYY= 8.0772 XXY= -19.7390 XXZ= 9.8537 XZZ= -3.6658 YZZ= 1.2241 YYZ= -11.0891 XYZ= -4.2006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2076.6237 YYYY= -1008.1699 ZZZZ= -324.9144 XXXY= 63.1635 XXXZ= 53.3726 YYYX= -12.5895 YYYZ= 5.6728 ZZZX= -0.4270 ZZZY= 4.2965 XXYY= -494.8151 XXZZ= -377.1486 YYZZ= -224.2471 XXYZ= -22.3842 YYXZ= -3.6472 ZZXY= 1.7575 N-N= 9.368625596617D+02 E-N=-3.481022405218D+03 KE= 6.828800712132D+02 Exact polarizability: 156.845 2.874 112.644 3.162 -5.833 94.188 Approx polarizability: 261.268 6.356 195.079 2.359 -20.250 167.575 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.4435 -3.7549 -0.0008 -0.0004 0.0009 5.4504 Low frequencies --- 7.3856 54.9353 118.0932 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 52.6480532 21.1815159 9.2975778 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.4435 54.9318 118.0914 Red. masses -- 8.2229 5.8266 2.1437 Frc consts -- 0.9961 0.0104 0.0176 IR Inten -- 1.3745 1.5228 2.2636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.02 0.02 -0.06 -0.22 -0.03 -0.00 0.06 2 6 -0.11 -0.34 0.16 0.02 0.01 -0.11 -0.03 -0.01 -0.01 3 6 -0.05 -0.01 -0.02 -0.07 0.00 -0.06 0.01 -0.11 -0.03 4 6 0.07 0.01 -0.02 -0.08 0.03 0.04 0.01 -0.12 -0.04 5 6 0.11 -0.26 0.16 -0.01 0.01 0.10 0.01 -0.05 -0.03 6 6 0.07 -0.08 0.04 -0.03 0.07 0.17 0.01 -0.05 0.02 7 8 -0.04 -0.01 0.01 0.00 -0.10 0.05 0.04 0.03 0.11 8 1 -0.05 -0.02 0.04 0.00 -0.05 -0.11 -0.02 0.01 0.12 9 1 0.19 -0.02 -0.00 -0.01 0.07 0.38 0.02 -0.04 -0.04 10 1 0.09 -0.06 0.03 -0.09 0.26 0.11 -0.03 -0.13 0.06 11 1 0.00 0.17 -0.01 0.06 0.02 0.08 0.03 -0.00 -0.06 12 1 -0.02 0.21 -0.02 -0.15 0.05 0.06 0.01 -0.19 -0.03 13 1 0.02 0.21 -0.00 -0.13 -0.01 -0.11 0.02 -0.17 -0.01 14 1 0.02 0.12 0.00 0.09 0.02 -0.07 -0.07 0.02 -0.06 15 1 -0.24 -0.01 -0.09 0.05 -0.06 -0.14 0.01 -0.11 -0.42 16 1 -0.01 -0.05 0.04 -0.05 -0.00 -0.31 -0.03 -0.37 0.41 17 1 0.08 0.05 0.02 0.08 -0.17 -0.27 -0.09 0.48 0.23 18 6 0.10 0.37 -0.21 -0.07 0.01 0.05 -0.01 -0.02 0.04 19 6 0.01 0.05 -0.01 0.02 -0.02 0.14 -0.00 0.04 0.01 20 8 0.00 -0.00 0.04 0.09 0.01 0.00 0.01 0.10 -0.05 21 6 -0.01 0.03 -0.00 0.03 0.03 -0.13 -0.00 0.05 -0.03 22 8 0.00 -0.02 0.01 0.06 0.07 -0.25 0.00 0.08 -0.08 23 6 -0.09 0.33 -0.22 -0.07 0.03 -0.07 -0.01 -0.01 0.02 24 1 0.08 -0.12 0.04 -0.13 -0.04 -0.11 -0.03 -0.02 0.01 25 8 -0.00 -0.02 0.01 0.04 -0.09 0.29 0.00 0.04 0.00 26 1 -0.11 -0.20 0.04 -0.14 0.08 0.09 -0.02 -0.02 0.04 4 5 6 A A A Frequencies -- 125.5415 136.0131 146.6352 Red. masses -- 2.5422 2.2016 3.9349 Frc consts -- 0.0236 0.0240 0.0498 IR Inten -- 1.4022 1.7946 1.0162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.16 0.06 -0.02 0.10 0.04 -0.14 0.01 0.12 2 6 -0.01 0.06 -0.00 -0.02 0.07 0.00 -0.14 -0.12 0.00 3 6 0.03 0.03 -0.02 -0.00 0.10 -0.00 -0.06 -0.13 -0.05 4 6 0.03 -0.03 -0.05 -0.01 0.09 -0.00 -0.06 -0.05 -0.07 5 6 0.03 -0.05 -0.04 0.01 0.04 0.00 -0.05 0.08 -0.06 6 6 0.04 -0.10 -0.01 0.00 0.05 0.03 -0.07 0.21 0.07 7 8 0.07 0.05 0.15 0.03 -0.00 0.01 -0.00 0.14 0.05 8 1 -0.03 0.02 0.21 0.03 0.01 -0.03 0.02 0.15 -0.00 9 1 0.03 -0.10 -0.17 0.00 0.05 0.10 0.00 0.23 0.25 10 1 0.03 -0.28 0.07 -0.03 0.10 0.01 -0.21 0.35 0.04 11 1 0.02 0.00 -0.06 0.02 0.00 0.02 0.06 0.01 -0.06 12 1 0.05 -0.07 -0.05 -0.01 0.13 -0.01 -0.08 -0.05 -0.07 13 1 0.06 0.05 -0.00 0.00 0.16 -0.01 -0.03 -0.19 -0.01 14 1 -0.07 0.00 -0.01 -0.06 0.02 0.01 -0.18 -0.05 -0.06 15 1 -0.11 0.28 0.50 0.01 0.00 -0.45 -0.24 0.10 0.38 16 1 0.10 0.50 -0.19 -0.02 -0.27 0.39 -0.00 0.22 0.00 17 1 -0.04 -0.20 -0.04 -0.05 0.59 0.21 -0.19 -0.18 0.07 18 6 -0.02 -0.02 -0.02 0.01 -0.01 -0.06 0.06 0.03 -0.05 19 6 -0.02 -0.05 0.00 0.00 -0.08 -0.01 0.07 -0.03 -0.03 20 8 -0.03 -0.03 -0.02 -0.00 -0.13 0.03 0.09 -0.08 0.02 21 6 -0.02 0.01 -0.05 0.00 -0.05 -0.02 0.07 -0.04 0.00 22 8 -0.03 0.04 -0.05 -0.01 -0.04 0.00 0.07 -0.01 -0.03 23 6 -0.02 0.02 -0.05 0.01 0.01 -0.06 0.06 -0.07 0.01 24 1 -0.02 0.03 -0.06 0.02 0.02 -0.06 0.06 -0.03 -0.01 25 8 -0.03 -0.10 0.04 -0.01 -0.12 0.02 0.09 0.01 -0.01 26 1 -0.03 -0.01 -0.02 0.02 0.01 -0.07 0.06 0.01 -0.04 7 8 9 A A A Frequencies -- 154.3265 170.3552 181.1684 Red. masses -- 5.8160 3.6211 5.2191 Frc consts -- 0.0816 0.0619 0.1009 IR Inten -- 0.2677 10.0018 2.3689 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.04 0.01 -0.16 -0.04 -0.07 -0.21 0.11 2 6 0.06 0.08 -0.05 0.00 0.00 0.02 -0.06 -0.03 -0.01 3 6 0.08 -0.04 -0.06 -0.02 0.11 0.03 0.00 0.06 -0.05 4 6 0.08 -0.07 -0.03 -0.02 0.11 0.01 -0.01 0.14 -0.12 5 6 0.14 -0.06 0.03 -0.05 0.01 -0.03 -0.03 0.17 -0.15 6 6 0.10 0.12 0.13 -0.02 -0.08 -0.08 -0.02 -0.03 0.01 7 8 0.10 -0.01 0.02 -0.03 0.21 0.15 0.30 -0.20 0.08 8 1 0.01 0.01 -0.13 -0.15 0.14 0.33 0.31 -0.16 -0.06 9 1 0.21 0.16 0.38 -0.06 -0.08 -0.42 -0.19 -0.12 0.12 10 1 -0.03 0.35 0.07 0.04 -0.41 0.04 -0.10 -0.02 0.02 11 1 0.23 -0.00 -0.02 -0.11 -0.04 0.01 -0.00 0.10 -0.13 12 1 0.04 -0.10 -0.01 0.02 0.17 -0.02 0.04 0.15 -0.14 13 1 0.09 -0.09 -0.05 -0.02 0.16 0.02 0.04 0.02 -0.02 14 1 0.01 0.07 -0.08 0.05 -0.02 0.06 -0.07 0.02 -0.04 15 1 0.07 0.06 0.13 0.13 -0.23 -0.13 0.08 -0.25 0.24 16 1 0.09 0.09 0.04 -0.12 -0.27 -0.02 -0.09 -0.21 0.11 17 1 -0.03 -0.00 0.05 0.01 -0.15 -0.04 -0.21 -0.33 0.12 18 6 -0.18 -0.02 0.03 -0.05 -0.01 -0.00 -0.03 0.08 -0.03 19 6 -0.08 0.07 0.03 0.02 0.01 0.01 -0.03 0.04 -0.01 20 8 -0.04 -0.13 0.06 0.06 -0.08 0.01 -0.02 0.07 -0.02 21 6 -0.08 -0.12 -0.04 0.02 -0.08 -0.04 -0.02 0.04 0.02 22 8 -0.05 -0.20 -0.03 0.04 -0.10 -0.05 -0.00 -0.05 0.06 23 6 -0.17 0.03 -0.10 -0.04 -0.04 -0.05 -0.02 0.05 -0.01 24 1 -0.22 -0.00 -0.14 -0.07 -0.04 -0.08 -0.03 0.15 -0.05 25 8 -0.03 0.28 -0.06 0.06 0.11 0.03 -0.04 -0.01 0.05 26 1 -0.23 0.06 0.05 -0.08 0.03 0.01 -0.03 0.08 -0.03 10 11 12 A A A Frequencies -- 191.4454 286.4709 320.5944 Red. masses -- 12.6564 3.1003 3.6761 Frc consts -- 0.2733 0.1499 0.2226 IR Inten -- 3.2540 2.1533 0.2433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.01 -0.01 -0.13 0.17 0.14 -0.00 0.05 2 6 -0.01 -0.04 0.02 0.03 0.17 -0.15 0.12 0.09 0.05 3 6 -0.01 0.01 0.02 0.00 0.08 -0.13 0.02 -0.15 0.10 4 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.00 -0.11 0.08 5 6 -0.04 0.04 -0.03 0.04 -0.10 0.05 -0.13 0.17 -0.00 6 6 -0.02 -0.13 -0.03 0.00 -0.03 0.06 -0.14 -0.00 0.00 7 8 0.08 -0.16 -0.00 -0.15 -0.01 -0.01 -0.05 -0.04 0.05 8 1 0.12 -0.14 -0.08 -0.13 -0.01 0.03 0.01 -0.03 0.06 9 1 -0.13 -0.17 -0.09 0.09 0.01 0.09 -0.26 -0.06 -0.04 10 1 0.04 -0.20 -0.02 0.00 0.03 0.04 -0.10 -0.08 0.03 11 1 -0.08 0.06 -0.03 0.06 -0.05 0.02 -0.18 0.25 -0.02 12 1 0.01 0.01 -0.01 -0.09 -0.08 0.03 0.08 -0.38 0.10 13 1 -0.01 0.00 0.02 -0.06 0.05 -0.17 -0.03 -0.45 0.11 14 1 0.01 -0.01 0.02 -0.04 0.13 -0.18 0.17 0.18 0.04 15 1 0.00 -0.07 0.03 0.29 -0.22 0.38 0.21 -0.03 0.05 16 1 -0.04 -0.05 -0.04 0.02 -0.19 0.24 0.10 -0.03 0.05 17 1 0.00 -0.11 -0.02 -0.36 -0.30 0.23 0.11 -0.02 0.05 18 6 0.05 0.02 0.01 0.03 0.02 -0.03 -0.01 0.10 -0.10 19 6 0.01 -0.06 0.05 0.03 0.01 -0.01 0.00 0.02 -0.05 20 8 -0.03 -0.43 0.36 0.01 -0.01 0.00 0.01 -0.06 -0.01 21 6 -0.02 0.06 0.07 0.03 0.02 -0.00 0.01 0.03 -0.05 22 8 -0.08 0.48 -0.25 0.01 0.04 0.04 0.02 -0.05 -0.00 23 6 0.05 0.03 0.06 0.04 0.05 -0.02 -0.00 0.13 -0.13 24 1 0.04 0.16 0.02 0.05 0.02 -0.01 0.00 0.15 -0.13 25 8 0.04 0.22 -0.21 0.02 -0.03 -0.01 -0.01 -0.03 -0.01 26 1 0.08 0.06 -0.02 0.05 0.14 -0.07 -0.03 0.08 -0.08 13 14 15 A A A Frequencies -- 341.8820 379.6241 414.2874 Red. masses -- 2.8221 3.4149 10.7056 Frc consts -- 0.1943 0.2900 1.0826 IR Inten -- 0.1928 0.4235 12.1157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.06 -0.16 -0.06 -0.07 -0.06 -0.02 -0.03 2 6 0.01 -0.11 -0.14 -0.13 0.20 0.07 -0.05 0.04 0.04 3 6 -0.02 -0.12 -0.12 -0.07 -0.01 0.06 -0.02 -0.03 0.05 4 6 -0.05 0.12 0.11 -0.03 -0.12 0.08 -0.01 -0.08 0.06 5 6 0.02 0.16 0.17 0.06 0.04 0.12 0.02 0.00 0.06 6 6 0.08 -0.05 -0.04 0.15 0.02 -0.04 0.07 -0.00 -0.01 7 8 0.02 0.01 -0.04 0.12 0.05 -0.06 0.06 -0.02 -0.06 8 1 0.03 -0.01 0.03 0.09 0.04 -0.05 0.20 -0.01 0.01 9 1 -0.10 -0.12 -0.33 0.08 -0.00 -0.20 0.04 -0.01 -0.04 10 1 0.36 -0.28 0.00 0.31 -0.08 -0.03 0.14 0.01 -0.03 11 1 -0.05 0.12 0.20 0.04 0.13 0.09 0.03 -0.06 0.09 12 1 -0.21 0.16 0.17 -0.08 -0.37 0.14 -0.03 -0.18 0.09 13 1 -0.15 -0.24 -0.19 -0.02 -0.20 0.12 -0.01 -0.09 0.07 14 1 -0.06 -0.06 -0.21 -0.09 0.25 0.06 -0.05 -0.03 0.07 15 1 -0.12 0.11 0.11 0.05 -0.14 -0.07 -0.02 -0.05 -0.07 16 1 0.22 0.10 0.15 -0.41 -0.12 -0.16 -0.15 -0.06 -0.05 17 1 -0.14 0.13 0.13 -0.09 -0.19 -0.13 -0.01 -0.03 -0.05 18 6 -0.02 -0.03 0.01 0.01 0.06 -0.02 -0.01 -0.07 -0.20 19 6 -0.00 -0.01 0.01 -0.00 0.02 -0.01 0.01 -0.00 -0.14 20 8 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.17 -0.27 21 6 -0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.02 -0.03 -0.11 22 8 0.00 -0.03 -0.00 0.04 -0.04 -0.05 -0.25 0.24 0.31 23 6 -0.02 0.01 -0.00 0.00 0.00 0.01 0.06 -0.11 -0.14 24 1 -0.02 -0.02 0.00 0.02 -0.02 0.03 0.05 -0.16 -0.14 25 8 0.00 0.02 0.00 -0.04 -0.07 -0.05 0.20 0.22 0.35 26 1 -0.02 0.01 0.00 0.02 0.08 -0.03 0.08 -0.12 -0.25 16 17 18 A A A Frequencies -- 421.6820 500.6851 508.9076 Red. masses -- 5.6226 2.5447 3.9607 Frc consts -- 0.5891 0.3759 0.6044 IR Inten -- 2.8961 1.9703 0.6785 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.03 -0.04 0.01 -0.02 -0.07 -0.01 -0.03 2 6 0.08 0.01 -0.03 -0.03 0.12 0.06 -0.06 -0.05 0.05 3 6 0.02 -0.01 -0.02 0.03 -0.21 0.04 0.10 0.06 -0.02 4 6 0.01 0.01 0.04 0.03 0.22 -0.06 0.10 -0.02 -0.11 5 6 -0.02 -0.05 0.00 0.05 -0.06 -0.04 0.13 0.26 -0.04 6 6 -0.00 0.00 -0.02 0.02 -0.04 0.03 0.09 -0.08 0.15 7 8 0.03 0.01 0.00 -0.06 -0.02 0.02 -0.22 -0.07 0.03 8 1 -0.01 0.01 -0.02 -0.09 -0.03 0.03 -0.24 -0.08 0.06 9 1 0.01 0.01 -0.01 0.07 -0.02 0.07 -0.04 -0.13 -0.00 10 1 -0.03 0.01 -0.02 -0.03 -0.00 0.03 0.25 -0.17 0.16 11 1 -0.01 -0.29 0.11 0.08 -0.27 0.04 0.30 0.41 -0.15 12 1 -0.01 0.09 0.03 0.03 0.47 -0.11 0.14 -0.31 -0.07 13 1 -0.03 -0.05 -0.06 0.07 -0.57 0.12 0.22 0.04 0.06 14 1 0.13 0.23 -0.11 -0.02 0.34 -0.05 -0.08 -0.09 0.05 15 1 0.09 0.03 0.06 0.03 -0.03 -0.05 -0.12 0.00 -0.10 16 1 0.18 0.03 0.07 -0.18 -0.01 -0.09 -0.13 0.00 -0.08 17 1 0.05 0.03 0.06 0.03 -0.04 -0.06 0.05 0.01 -0.07 18 6 0.03 0.30 -0.20 -0.01 0.01 0.01 0.01 0.01 -0.04 19 6 -0.07 0.15 -0.10 0.01 0.01 -0.00 -0.03 0.00 -0.04 20 8 -0.05 -0.00 0.01 0.01 -0.01 -0.00 -0.02 -0.01 -0.01 21 6 -0.06 -0.14 0.09 0.01 -0.00 -0.01 -0.02 -0.01 0.02 22 8 -0.04 -0.01 -0.15 -0.01 0.02 0.02 0.01 -0.03 -0.04 23 6 0.02 -0.28 0.21 0.00 -0.01 -0.02 0.02 -0.04 0.06 24 1 0.13 -0.28 0.30 -0.02 -0.03 -0.03 0.01 0.10 0.02 25 8 -0.07 -0.01 0.12 -0.00 -0.02 -0.01 -0.01 0.02 0.05 26 1 0.15 0.24 -0.27 -0.01 0.04 0.01 0.09 -0.01 -0.09 19 20 21 A A A Frequencies -- 602.3573 625.4388 659.4621 Red. masses -- 4.8190 8.6073 3.9592 Frc consts -- 1.0302 1.9837 1.0145 IR Inten -- 23.6845 2.7324 0.2998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.18 -0.00 -0.05 2 6 0.00 0.04 -0.00 0.00 0.04 0.01 -0.04 0.01 -0.05 3 6 -0.04 -0.05 0.03 -0.01 0.01 -0.01 0.26 0.01 -0.12 4 6 -0.04 0.04 -0.00 0.00 0.01 -0.01 0.24 -0.01 0.20 5 6 -0.01 -0.07 0.00 -0.01 0.04 0.01 -0.05 -0.02 0.04 6 6 0.00 0.00 -0.02 -0.01 0.01 -0.00 -0.16 0.03 -0.07 7 8 0.03 0.02 0.00 0.02 -0.01 0.01 0.00 -0.02 0.04 8 1 -0.26 0.00 -0.14 -0.39 -0.02 -0.25 0.12 -0.00 0.08 9 1 0.06 0.03 0.02 -0.04 -0.00 -0.03 -0.16 0.02 0.06 10 1 -0.06 0.04 -0.02 0.00 -0.02 0.01 -0.27 0.07 -0.06 11 1 -0.05 -0.01 -0.02 -0.03 0.14 -0.03 -0.35 -0.10 0.17 12 1 -0.03 0.10 -0.02 0.02 -0.07 -0.00 0.20 0.05 0.21 13 1 -0.05 -0.08 0.03 -0.01 -0.08 0.00 0.24 0.05 -0.14 14 1 -0.02 -0.08 0.05 0.03 0.13 -0.02 -0.26 0.01 -0.19 15 1 0.07 -0.03 0.03 0.07 -0.02 0.01 -0.19 -0.01 -0.11 16 1 -0.04 -0.03 0.01 -0.03 -0.02 -0.00 -0.29 0.01 -0.12 17 1 -0.05 -0.04 0.01 -0.00 -0.02 0.00 -0.06 -0.03 -0.10 18 6 0.13 -0.18 -0.09 0.07 -0.01 -0.04 0.03 -0.01 -0.00 19 6 -0.12 -0.10 -0.14 0.32 -0.08 0.08 -0.00 -0.00 0.02 20 8 -0.13 -0.01 0.01 -0.04 0.19 0.11 -0.02 0.00 0.00 21 6 -0.10 0.12 0.12 -0.32 -0.08 0.07 -0.01 0.00 -0.01 22 8 0.09 -0.12 -0.14 -0.34 -0.09 -0.11 -0.00 -0.01 -0.01 23 6 0.11 0.20 0.08 -0.04 -0.00 -0.03 0.03 0.01 -0.00 24 1 0.31 0.32 0.22 0.21 0.17 0.14 0.07 -0.03 0.04 25 8 0.04 0.12 0.15 0.36 -0.06 -0.07 -0.00 0.01 0.01 26 1 0.39 -0.30 -0.25 -0.18 0.15 0.10 0.04 0.02 -0.02 22 23 24 A A A Frequencies -- 692.3653 723.2966 737.5905 Red. masses -- 1.1987 6.2946 6.8624 Frc consts -- 0.3386 1.9402 2.1997 IR Inten -- 217.7625 1.2274 19.8963 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 2 6 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 3 6 -0.01 -0.00 -0.00 -0.03 0.01 0.00 -0.00 -0.03 0.00 4 6 -0.01 0.01 -0.03 -0.03 -0.01 -0.01 -0.01 -0.03 -0.01 5 6 0.01 0.00 0.00 -0.01 0.02 -0.01 0.01 0.00 -0.01 6 6 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.02 -0.01 0.01 7 8 -0.04 0.01 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.01 8 1 0.83 0.03 0.51 -0.47 -0.01 -0.29 0.26 0.00 0.19 9 1 -0.02 -0.02 0.04 0.02 0.01 -0.04 0.00 -0.02 0.01 10 1 0.01 0.02 -0.01 0.02 -0.02 0.01 0.03 -0.00 0.00 11 1 0.03 0.04 -0.02 0.02 -0.06 0.02 0.07 -0.15 0.04 12 1 -0.01 0.02 -0.03 -0.04 -0.01 -0.01 -0.04 0.15 -0.03 13 1 -0.00 -0.01 0.01 -0.05 -0.05 0.00 0.02 0.17 -0.01 14 1 0.01 0.03 0.01 0.04 0.09 -0.01 -0.03 -0.15 0.04 15 1 0.03 -0.01 0.01 0.02 -0.01 0.02 -0.02 -0.00 -0.00 16 1 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 17 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 0.00 -0.00 18 6 0.04 -0.01 0.01 0.30 0.11 0.15 -0.00 -0.08 0.06 19 6 -0.00 -0.01 0.04 -0.06 -0.02 0.26 0.10 0.37 -0.23 20 8 -0.03 0.02 -0.00 -0.07 -0.02 -0.02 -0.01 -0.10 0.21 21 6 -0.01 -0.05 0.00 -0.03 0.03 -0.26 -0.10 0.34 -0.26 22 8 -0.03 -0.02 -0.04 -0.12 -0.10 -0.01 -0.05 -0.12 0.04 23 6 0.03 0.01 -0.02 0.31 -0.09 -0.11 0.01 -0.06 0.03 24 1 0.12 -0.01 0.07 0.21 0.04 -0.23 0.06 -0.35 0.14 25 8 -0.00 0.02 0.01 -0.16 0.09 0.01 0.04 -0.11 0.05 26 1 0.02 -0.06 0.04 0.24 -0.04 0.23 -0.00 -0.36 0.11 25 26 27 A A A Frequencies -- 759.1063 792.3049 824.9588 Red. masses -- 7.1915 1.3093 1.3467 Frc consts -- 2.4416 0.4842 0.5400 IR Inten -- 0.6013 15.7505 15.0506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.00 -0.03 -0.01 -0.01 0.02 0.02 0.01 2 6 0.00 -0.01 -0.01 0.01 -0.02 -0.03 -0.00 0.05 0.02 3 6 -0.01 -0.03 -0.00 0.00 -0.04 0.06 0.00 -0.09 -0.02 4 6 -0.01 0.03 -0.01 -0.01 -0.03 0.05 0.01 -0.09 -0.03 5 6 -0.00 0.01 0.01 0.00 -0.01 -0.03 0.01 0.04 0.02 6 6 -0.03 0.01 -0.01 0.04 -0.01 0.01 -0.04 0.04 0.01 7 8 0.02 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.01 8 1 -0.27 0.00 -0.21 0.07 -0.01 0.08 -0.02 0.01 -0.10 9 1 -0.04 0.01 -0.04 0.06 -0.01 0.03 -0.21 -0.03 -0.19 10 1 -0.03 -0.02 0.00 0.04 0.01 0.00 0.15 -0.14 0.05 11 1 -0.07 0.26 -0.09 0.08 -0.28 0.07 0.14 -0.07 0.04 12 1 0.00 -0.01 -0.01 0.00 0.15 0.01 -0.11 0.57 -0.10 13 1 0.01 0.06 -0.01 0.00 0.16 0.04 0.10 0.57 -0.05 14 1 -0.05 -0.17 0.05 -0.06 -0.34 0.09 -0.09 -0.05 0.02 15 1 0.00 -0.01 0.00 -0.06 0.00 -0.01 0.21 -0.06 0.00 16 1 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.14 -0.06 -0.01 17 1 -0.02 -0.01 -0.00 -0.05 0.02 0.01 0.01 -0.09 -0.03 18 6 0.09 -0.14 0.19 -0.02 -0.01 -0.05 0.01 0.01 -0.01 19 6 0.04 0.41 -0.15 0.00 0.03 0.01 -0.01 -0.02 0.01 20 8 -0.01 -0.00 -0.01 0.00 0.03 0.04 -0.00 0.00 -0.01 21 6 0.06 -0.41 0.17 -0.00 0.00 0.00 0.01 -0.01 0.01 22 8 -0.07 0.08 -0.06 -0.01 -0.00 -0.00 0.00 0.01 0.00 23 6 0.08 0.13 -0.16 0.04 -0.01 -0.05 -0.01 0.01 -0.01 24 1 0.14 0.15 -0.13 -0.07 0.53 -0.28 0.03 -0.13 0.06 25 8 -0.09 -0.08 0.06 -0.01 -0.00 0.00 0.00 0.01 -0.00 26 1 0.16 -0.31 0.17 0.09 0.52 -0.22 -0.03 -0.11 0.04 28 29 30 A A A Frequencies -- 883.2020 896.9809 914.4770 Red. masses -- 3.7720 1.3731 2.8998 Frc consts -- 1.7336 0.6509 1.4288 IR Inten -- 21.4177 34.5771 108.6834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 0.00 -0.02 0.00 0.03 0.03 0.01 2 6 0.01 0.02 -0.01 -0.01 -0.02 0.02 -0.02 0.01 0.01 3 6 0.00 -0.01 0.00 0.01 0.09 -0.03 -0.01 -0.06 -0.03 4 6 -0.00 0.04 -0.01 0.00 -0.07 0.00 -0.00 0.03 0.03 5 6 -0.00 0.02 -0.00 0.00 0.01 0.00 -0.02 0.01 0.00 6 6 0.00 -0.01 0.00 -0.02 0.04 0.01 0.05 -0.06 -0.03 7 8 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 8 1 -0.08 -0.00 -0.02 0.07 0.01 -0.02 0.00 -0.03 0.19 9 1 0.03 -0.00 0.04 -0.15 -0.01 -0.16 0.21 -0.00 0.27 10 1 -0.03 0.03 -0.01 0.12 -0.11 0.04 -0.16 0.19 -0.08 11 1 -0.05 0.01 0.01 0.19 -0.40 0.14 -0.22 0.23 -0.05 12 1 0.04 -0.23 0.02 -0.06 0.16 -0.01 -0.05 -0.04 0.06 13 1 0.01 -0.09 0.02 -0.03 -0.27 -0.00 -0.02 0.32 -0.10 14 1 -0.09 -0.29 0.09 0.15 0.42 -0.10 -0.13 0.03 -0.07 15 1 0.11 -0.03 0.00 -0.15 0.05 0.00 0.22 -0.05 -0.01 16 1 -0.07 -0.03 -0.00 0.09 0.04 -0.00 -0.16 -0.06 -0.02 17 1 -0.04 -0.04 -0.01 0.04 0.06 0.01 0.06 -0.10 -0.04 18 6 0.00 -0.13 -0.22 0.01 -0.02 0.00 0.03 0.03 0.03 19 6 -0.09 -0.02 0.06 -0.04 -0.02 -0.05 -0.08 -0.03 -0.05 20 8 0.14 0.15 0.20 0.06 0.02 0.03 0.27 -0.03 -0.04 21 6 0.00 -0.02 0.02 -0.03 0.01 0.04 -0.10 0.01 0.00 22 8 -0.01 0.04 0.03 -0.01 0.00 -0.00 -0.10 -0.02 -0.01 23 6 0.02 -0.08 -0.18 0.01 -0.03 -0.04 -0.01 0.02 0.10 24 1 0.32 -0.55 0.18 -0.12 0.33 -0.24 -0.10 0.44 -0.08 25 8 -0.10 0.04 0.01 -0.01 0.00 0.01 -0.05 -0.00 -0.01 26 1 -0.10 -0.34 -0.13 -0.07 -0.34 0.12 0.11 -0.26 0.04 31 32 33 A A A Frequencies -- 937.3624 943.4674 977.3427 Red. masses -- 1.8483 1.7377 1.6036 Frc consts -- 0.9568 0.9113 0.9025 IR Inten -- 5.8513 1.6045 12.4302 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.08 0.05 -0.01 0.05 0.04 -0.02 0.05 2 6 -0.08 -0.01 0.06 -0.04 -0.01 0.03 -0.03 -0.01 0.02 3 6 0.02 -0.01 -0.10 0.02 0.04 -0.04 0.01 0.07 -0.03 4 6 -0.04 0.04 -0.01 -0.02 0.02 -0.06 -0.01 -0.10 0.02 5 6 -0.01 -0.01 0.03 0.04 -0.07 0.06 -0.05 0.08 -0.04 6 6 0.01 -0.02 -0.01 -0.09 0.08 0.01 0.08 -0.08 -0.00 7 8 0.00 0.01 -0.00 0.01 -0.02 0.00 -0.00 0.02 -0.01 8 1 -0.01 -0.00 0.02 0.10 0.04 -0.12 -0.13 -0.04 0.11 9 1 0.07 0.01 0.07 -0.26 0.01 -0.30 0.18 -0.04 0.26 10 1 -0.05 0.05 -0.02 0.14 -0.19 0.07 -0.09 0.17 -0.06 11 1 -0.12 -0.01 0.06 0.14 0.05 -0.02 -0.12 -0.18 0.10 12 1 -0.16 -0.22 0.08 -0.07 -0.10 -0.02 -0.14 0.47 -0.03 13 1 0.02 0.05 -0.12 0.07 -0.25 0.03 -0.06 -0.27 -0.03 14 1 -0.33 -0.03 -0.08 -0.14 -0.12 0.03 -0.09 0.09 -0.07 15 1 0.25 -0.07 -0.16 -0.03 -0.00 -0.10 -0.09 0.01 -0.10 16 1 -0.31 -0.02 -0.13 -0.09 0.04 -0.09 -0.07 0.05 -0.08 17 1 0.49 -0.13 -0.10 0.34 -0.01 -0.04 0.31 0.01 -0.03 18 6 0.00 0.00 -0.01 0.00 -0.05 0.00 -0.02 -0.03 0.01 19 6 0.02 0.00 -0.02 -0.01 0.02 0.01 0.00 0.01 0.01 20 8 -0.10 0.02 0.04 0.08 -0.01 -0.01 0.01 -0.01 -0.02 21 6 0.03 0.01 0.01 -0.02 0.00 -0.04 -0.00 -0.01 0.00 22 8 0.05 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 -0.01 23 6 0.00 -0.08 -0.04 -0.01 0.05 0.05 0.01 0.07 -0.02 24 1 -0.20 0.25 -0.30 0.05 -0.04 0.12 0.21 -0.28 0.24 25 8 0.03 0.00 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 26 1 -0.06 -0.12 0.06 0.28 0.48 -0.28 -0.00 0.27 -0.06 34 35 36 A A A Frequencies -- 1002.4262 1021.8141 1063.8268 Red. masses -- 1.2474 1.2279 1.4314 Frc consts -- 0.7385 0.7553 0.9544 IR Inten -- 46.1490 6.1208 24.3454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.00 -0.06 0.03 0.03 0.07 -0.06 2 6 0.01 0.02 0.02 0.01 0.02 0.01 -0.06 -0.07 0.03 3 6 -0.01 -0.02 -0.00 0.01 -0.07 -0.01 -0.01 0.01 0.01 4 6 0.01 -0.02 -0.01 -0.02 0.05 -0.01 0.02 0.00 -0.01 5 6 0.01 -0.01 0.04 -0.02 0.02 -0.02 0.03 0.04 0.01 6 6 -0.01 -0.01 -0.03 0.01 -0.00 0.03 -0.01 -0.01 -0.04 7 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 8 1 -0.01 -0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.07 9 1 0.05 0.01 0.08 -0.01 -0.01 -0.02 -0.01 -0.01 0.07 10 1 -0.08 0.05 -0.04 0.05 -0.01 0.02 -0.06 0.08 -0.06 11 1 -0.11 0.54 -0.18 0.03 -0.32 0.12 0.01 -0.25 0.15 12 1 -0.02 0.25 -0.04 0.03 -0.43 0.06 -0.00 -0.15 0.03 13 1 0.00 0.18 -0.03 0.04 0.51 -0.07 0.05 0.07 0.05 14 1 0.16 0.44 -0.09 0.06 0.32 -0.11 0.05 0.26 -0.08 15 1 -0.26 0.06 0.00 -0.32 0.06 -0.06 0.39 -0.05 0.14 16 1 0.14 0.08 -0.02 0.08 0.10 -0.06 0.03 -0.13 0.13 17 1 0.08 0.10 0.03 0.22 0.10 0.01 -0.30 -0.10 0.01 18 6 0.02 -0.06 -0.02 -0.01 -0.01 0.02 0.04 -0.02 0.07 19 6 -0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 -0.05 20 8 -0.02 0.03 0.04 0.01 -0.01 -0.01 -0.00 0.02 0.02 21 6 0.02 -0.01 -0.03 -0.02 0.01 0.02 -0.01 0.00 0.02 22 8 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 23 6 -0.02 -0.06 -0.01 0.03 0.03 -0.03 -0.03 0.01 -0.04 24 1 -0.17 0.04 -0.16 0.15 -0.13 0.11 -0.25 -0.35 -0.14 25 8 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.00 0.01 26 1 0.25 0.13 -0.21 -0.09 0.17 0.04 0.32 0.31 -0.17 37 38 39 A A A Frequencies -- 1081.1961 1085.0933 1086.2727 Red. masses -- 3.3997 2.2696 1.4999 Frc consts -- 2.3415 1.5744 1.0428 IR Inten -- 15.9447 61.7887 36.1309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.01 -0.01 0.03 0.04 -0.01 -0.04 0.02 2 6 0.05 -0.04 -0.02 0.02 -0.04 -0.04 0.02 0.05 -0.01 3 6 0.03 0.01 0.02 -0.04 0.01 0.04 -0.01 -0.01 -0.01 4 6 0.02 0.01 0.04 0.03 0.01 0.07 -0.01 0.00 -0.00 5 6 -0.15 -0.03 -0.08 -0.09 -0.05 -0.10 -0.02 0.03 -0.03 6 6 -0.04 -0.11 0.30 0.16 0.15 -0.02 0.05 0.02 -0.04 7 8 0.08 0.12 -0.17 -0.07 -0.09 0.09 -0.02 -0.02 0.03 8 1 0.04 0.10 -0.14 0.20 0.03 -0.18 0.02 -0.01 0.01 9 1 -0.04 -0.08 -0.07 0.16 0.16 -0.31 0.05 0.02 0.00 10 1 0.12 -0.30 0.33 0.26 -0.12 0.07 0.03 0.05 -0.04 11 1 0.03 0.01 -0.14 -0.16 0.17 -0.19 -0.03 -0.33 0.14 12 1 0.29 0.02 -0.07 0.32 0.04 -0.05 -0.02 -0.10 0.02 13 1 -0.14 -0.00 -0.10 -0.34 -0.00 -0.17 -0.01 0.02 -0.02 14 1 -0.05 0.16 -0.19 -0.14 0.17 -0.25 0.00 -0.20 0.10 15 1 0.15 -0.05 -0.03 0.11 -0.04 -0.07 -0.18 0.03 -0.04 16 1 -0.24 -0.05 -0.02 -0.24 -0.02 -0.05 0.04 0.07 -0.05 17 1 -0.02 -0.10 -0.04 0.10 -0.09 -0.04 0.11 0.06 0.01 18 6 0.03 -0.01 0.01 0.01 -0.01 0.02 0.03 0.02 -0.03 19 6 0.00 -0.00 0.00 -0.01 -0.01 -0.03 0.03 0.01 0.07 20 8 -0.00 0.01 0.02 0.00 0.01 0.01 -0.01 0.01 0.01 21 6 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.04 -0.05 -0.05 22 8 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 23 6 -0.05 0.02 0.01 0.01 -0.00 -0.02 -0.08 0.06 0.06 24 1 -0.22 -0.11 -0.09 -0.01 -0.13 0.00 -0.31 -0.10 -0.08 25 8 0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 26 1 0.35 -0.09 -0.19 -0.02 0.09 0.02 0.55 -0.46 -0.28 40 41 42 A A A Frequencies -- 1105.8655 1132.4670 1171.7646 Red. masses -- 1.9005 1.7687 2.2189 Frc consts -- 1.3693 1.3365 1.7950 IR Inten -- 10.8471 5.9766 2.7370 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.04 -0.07 0.04 0.08 -0.13 0.07 0.03 2 6 -0.07 -0.07 0.03 0.11 -0.05 -0.05 0.19 -0.06 0.04 3 6 -0.00 0.00 0.00 -0.07 0.01 0.06 0.09 0.02 -0.04 4 6 0.01 0.01 0.01 0.00 -0.00 0.02 -0.10 -0.00 -0.11 5 6 -0.01 0.01 -0.01 0.12 0.03 0.01 -0.08 -0.01 0.05 6 6 0.01 0.01 -0.00 -0.08 -0.03 -0.07 0.05 0.02 -0.01 7 8 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.02 8 1 -0.04 -0.00 -0.05 -0.12 -0.05 0.15 0.04 0.01 -0.05 9 1 0.02 0.01 -0.02 -0.14 -0.08 0.15 0.12 0.06 -0.04 10 1 0.01 0.00 0.00 -0.12 0.13 -0.14 0.05 0.02 -0.01 11 1 -0.00 -0.13 0.05 0.46 -0.06 -0.05 -0.30 -0.01 0.12 12 1 0.02 -0.10 0.03 0.14 -0.05 -0.02 -0.42 -0.05 0.01 13 1 0.02 0.13 -0.00 -0.40 0.03 -0.17 0.34 -0.00 0.11 14 1 0.03 0.46 -0.17 0.08 0.13 -0.16 0.44 0.12 0.10 15 1 0.27 -0.03 0.09 0.04 -0.05 -0.17 0.08 -0.04 -0.07 16 1 0.04 -0.09 0.09 -0.46 0.00 -0.12 -0.43 -0.06 -0.03 17 1 -0.17 -0.07 -0.00 0.19 -0.12 -0.06 -0.09 -0.11 -0.04 18 6 -0.07 -0.09 -0.10 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 19 6 0.06 0.08 0.12 0.01 0.01 0.01 0.00 0.01 0.00 20 8 -0.02 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.05 -0.03 -0.08 0.01 -0.01 -0.01 0.00 -0.00 -0.01 22 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 23 6 -0.02 0.03 0.07 -0.01 0.00 0.01 -0.00 -0.00 0.00 24 1 0.39 0.46 0.30 0.01 -0.01 0.03 0.02 0.05 0.01 25 8 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 1 0.00 -0.13 -0.15 0.03 -0.03 -0.03 -0.02 0.09 -0.01 43 44 45 A A A Frequencies -- 1240.7628 1274.6971 1280.2187 Red. masses -- 1.1801 2.8389 2.0463 Frc consts -- 1.0704 2.7178 1.9760 IR Inten -- 16.2318 170.3470 76.2676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.01 0.02 2 6 -0.01 -0.00 -0.01 0.02 0.01 -0.03 0.01 -0.02 -0.11 3 6 0.03 0.00 -0.00 -0.07 0.01 0.02 -0.03 0.02 0.11 4 6 -0.02 0.01 -0.01 0.06 -0.02 -0.12 0.00 -0.02 -0.09 5 6 -0.09 -0.05 0.02 -0.00 0.03 0.11 0.03 0.03 0.09 6 6 0.04 0.03 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.00 7 8 0.01 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 8 1 -0.24 -0.12 0.33 0.04 0.01 0.00 0.03 0.03 -0.08 9 1 -0.46 -0.24 0.22 0.00 0.00 0.02 0.08 0.04 -0.03 10 1 0.51 0.28 -0.20 0.03 0.01 0.00 -0.10 -0.03 0.03 11 1 0.10 0.04 -0.07 -0.51 -0.11 0.33 -0.39 -0.08 0.27 12 1 0.21 -0.01 -0.11 0.54 0.03 -0.32 0.32 0.03 -0.23 13 1 0.13 -0.01 0.07 -0.07 -0.01 0.02 0.27 0.01 0.32 14 1 -0.06 0.00 -0.05 -0.07 -0.02 -0.07 -0.34 0.05 -0.38 15 1 0.01 0.00 0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.08 16 1 0.02 -0.01 0.01 -0.03 0.02 -0.03 -0.02 0.04 -0.05 17 1 -0.01 -0.00 -0.00 0.02 -0.00 0.00 0.08 -0.02 -0.01 18 6 0.00 0.00 0.00 0.06 -0.06 -0.06 -0.03 0.04 0.03 19 6 -0.00 -0.00 -0.01 0.06 0.11 0.14 -0.04 -0.06 -0.09 20 8 -0.01 0.00 0.01 0.02 -0.07 -0.10 -0.01 0.04 0.06 21 6 0.00 -0.01 -0.01 -0.10 0.12 0.16 0.06 -0.07 -0.10 22 8 0.00 0.01 0.00 0.04 -0.01 -0.02 -0.02 0.01 0.01 23 6 -0.00 -0.00 0.00 -0.04 -0.06 -0.05 0.02 0.03 0.04 24 1 0.01 0.02 0.00 -0.15 -0.01 -0.16 0.06 0.11 0.06 25 8 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.02 0.00 0.01 26 1 0.00 -0.01 0.01 -0.01 0.03 -0.03 -0.06 -0.05 0.07 46 47 48 A A A Frequencies -- 1297.2023 1336.4469 1343.4228 Red. masses -- 1.5269 1.3007 1.8003 Frc consts -- 1.5138 1.3688 1.9144 IR Inten -- 19.4968 8.4017 4.0637 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 2 6 0.00 -0.02 -0.08 -0.04 0.00 -0.01 0.02 0.00 0.00 3 6 0.06 0.02 0.09 0.01 -0.01 -0.06 0.00 0.00 0.01 4 6 -0.08 0.00 0.05 -0.02 0.00 0.01 0.00 -0.00 -0.01 5 6 -0.01 -0.01 -0.02 -0.09 0.03 0.07 0.02 -0.01 0.00 6 6 -0.01 -0.01 -0.02 -0.04 -0.05 -0.03 -0.01 0.01 0.00 7 8 -0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.00 8 1 0.04 0.01 -0.01 0.08 0.04 -0.11 -0.04 -0.02 0.03 9 1 0.15 0.07 -0.04 0.47 0.21 -0.11 -0.01 0.01 -0.03 10 1 -0.03 0.00 -0.02 0.07 0.12 -0.11 0.02 -0.01 0.01 11 1 0.35 0.11 -0.19 0.46 -0.02 -0.06 -0.11 0.05 0.01 12 1 -0.26 0.01 0.12 0.49 0.03 -0.20 -0.05 0.01 0.01 13 1 0.44 0.02 0.35 0.18 -0.00 0.05 -0.06 -0.01 -0.03 14 1 -0.35 0.12 -0.37 0.25 -0.03 0.19 -0.06 -0.05 -0.02 15 1 -0.03 0.01 -0.03 0.05 -0.02 -0.02 -0.01 0.00 0.03 16 1 0.00 -0.00 -0.01 0.01 0.02 0.01 -0.00 -0.01 0.00 17 1 0.01 -0.02 -0.01 0.08 -0.02 -0.02 -0.00 0.02 0.00 18 6 -0.01 0.00 -0.02 -0.01 0.01 0.02 -0.09 0.09 0.12 19 6 0.03 0.04 0.06 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 20 8 0.01 -0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.01 21 6 -0.04 0.04 0.07 0.01 -0.00 -0.00 -0.04 0.04 0.04 22 8 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.04 0.01 0.01 23 6 0.01 -0.00 -0.03 -0.01 -0.01 -0.01 -0.05 -0.10 -0.14 24 1 -0.10 -0.16 -0.09 0.07 0.05 0.04 0.56 0.24 0.27 25 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 26 1 0.08 -0.15 -0.06 0.04 0.01 -0.01 0.59 -0.19 -0.27 49 50 51 A A A Frequencies -- 1370.5767 1430.7018 1438.9302 Red. masses -- 1.5490 1.3892 2.2050 Frc consts -- 1.7143 1.6754 2.6899 IR Inten -- 2.0912 15.9452 7.9369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 -0.01 -0.00 0.02 -0.10 0.00 -0.01 2 6 -0.08 -0.01 -0.12 -0.01 0.00 -0.03 -0.02 -0.02 0.01 3 6 -0.09 -0.01 -0.02 -0.05 -0.00 0.03 0.04 -0.00 0.01 4 6 0.05 0.01 0.06 0.07 0.00 -0.00 -0.03 -0.01 -0.02 5 6 0.03 -0.01 -0.05 0.04 0.00 -0.06 0.03 -0.01 0.01 6 6 0.04 0.03 0.01 -0.12 -0.04 0.04 -0.03 -0.00 0.00 7 8 -0.00 0.00 -0.01 0.01 -0.00 0.02 0.00 0.00 0.00 8 1 -0.03 -0.01 0.04 -0.00 -0.01 0.02 0.02 0.00 0.00 9 1 -0.25 -0.12 0.06 0.32 0.19 -0.12 0.03 0.02 0.01 10 1 -0.15 -0.12 0.11 0.69 0.28 -0.24 0.14 0.02 -0.04 11 1 -0.14 0.02 -0.02 -0.22 -0.01 0.02 -0.16 0.06 0.04 12 1 0.02 0.01 0.09 -0.30 -0.01 0.15 0.07 0.03 -0.07 13 1 0.41 0.02 0.33 -0.00 0.01 0.06 -0.18 0.02 -0.14 14 1 0.56 0.04 0.25 0.05 -0.00 0.00 0.09 0.07 0.03 15 1 0.13 -0.08 -0.18 0.07 -0.05 -0.07 0.42 -0.19 0.06 16 1 -0.04 0.09 -0.02 0.06 0.07 -0.02 0.36 0.16 0.11 17 1 0.24 -0.11 -0.05 0.07 -0.01 -0.01 0.36 0.11 -0.11 18 6 -0.01 0.00 0.01 0.04 -0.01 -0.00 -0.20 0.03 -0.01 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.03 20 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 21 6 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.03 22 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 23 6 0.00 -0.01 -0.01 -0.03 -0.01 0.00 0.21 0.04 0.02 24 1 0.02 -0.01 0.00 -0.00 0.03 0.03 -0.15 -0.24 -0.24 25 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 26 1 0.03 -0.04 -0.02 -0.04 0.04 0.04 0.10 -0.21 -0.19 52 53 54 A A A Frequencies -- 1445.2661 1465.5614 1511.4345 Red. masses -- 1.5324 1.1766 1.0702 Frc consts -- 1.8859 1.4889 1.4404 IR Inten -- 7.0412 75.3257 11.1335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.05 2 6 0.04 0.01 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.01 3 6 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.03 0.00 -0.02 4 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 5 6 -0.02 0.01 0.01 -0.00 0.00 0.00 0.02 0.00 -0.02 6 6 0.03 0.01 -0.01 -0.02 0.08 0.02 -0.01 0.01 -0.01 7 8 -0.00 -0.00 -0.00 0.03 -0.05 -0.05 -0.00 0.00 0.00 8 1 -0.01 -0.00 0.00 -0.39 -0.31 0.69 0.01 0.01 -0.01 9 1 -0.06 -0.04 0.01 0.28 0.25 -0.21 0.04 0.02 0.13 10 1 -0.16 -0.05 0.05 -0.10 -0.20 0.15 0.10 -0.11 0.02 11 1 0.11 -0.03 -0.02 -0.02 -0.01 0.01 -0.04 -0.01 0.00 12 1 -0.04 -0.02 0.01 0.02 -0.00 -0.01 0.05 0.00 0.00 13 1 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.09 -0.01 0.07 14 1 -0.15 -0.03 -0.09 0.01 0.00 0.00 0.01 -0.02 -0.01 15 1 0.49 -0.24 0.08 -0.01 0.00 0.00 -0.11 0.16 0.61 16 1 0.47 0.25 0.08 -0.00 -0.01 0.00 -0.21 -0.44 0.27 17 1 0.41 0.20 -0.11 0.00 -0.00 -0.00 0.41 0.17 -0.11 18 6 0.11 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 20 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 22 8 0.01 0.01 0.01 0.01 0.01 0.00 -0.00 0.00 0.00 23 6 -0.11 -0.02 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 24 1 0.07 0.12 0.12 -0.02 -0.02 -0.01 -0.00 0.00 0.00 25 8 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.07 0.10 0.11 -0.02 0.00 0.01 -0.02 -0.01 0.01 55 56 57 A A A Frequencies -- 1514.8332 1518.2697 1591.5080 Red. masses -- 1.0809 1.0598 2.8796 Frc consts -- 1.4613 1.4393 4.2973 IR Inten -- 3.4161 7.2305 20.4735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.02 -0.05 -0.00 0.03 0.00 0.01 2 6 -0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.13 0.00 -0.15 3 6 0.01 0.00 -0.00 -0.02 0.00 -0.01 0.11 -0.00 0.18 4 6 -0.01 -0.00 0.00 0.01 0.00 0.01 0.15 0.01 -0.15 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.16 -0.01 0.11 6 6 -0.04 0.03 -0.06 0.00 -0.00 0.01 0.03 0.00 -0.02 7 8 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 0.02 0.03 -0.06 -0.00 -0.00 0.01 0.00 0.00 -0.01 9 1 0.16 0.06 0.67 -0.01 -0.00 -0.05 0.04 0.00 0.08 10 1 0.31 -0.59 0.14 -0.01 0.04 -0.01 -0.10 -0.08 0.04 11 1 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.28 0.02 -0.01 12 1 0.02 -0.01 -0.01 0.02 -0.00 0.01 -0.51 -0.06 0.11 13 1 -0.00 0.00 -0.01 0.07 -0.01 0.05 -0.46 0.02 -0.19 14 1 -0.01 0.01 -0.00 0.02 0.01 -0.00 0.29 -0.01 0.10 15 1 0.04 -0.04 -0.11 0.24 -0.07 0.27 0.01 0.03 0.16 16 1 0.02 0.11 -0.09 -0.32 0.23 -0.45 -0.15 -0.08 -0.00 17 1 -0.10 0.01 0.04 -0.14 0.63 0.26 0.18 0.10 -0.00 18 6 0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 24 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.00 0.02 -0.01 25 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.02 58 59 60 A A A Frequencies -- 1605.1159 1819.3985 1899.8775 Red. masses -- 3.8799 11.9757 12.4495 Frc consts -- 5.8896 23.3564 26.4761 IR Inten -- 10.8062 560.8618 244.3165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.15 0.01 0.10 -0.00 0.01 -0.01 0.01 0.01 0.00 3 6 -0.27 0.01 -0.11 0.01 0.00 0.01 -0.01 -0.00 -0.01 4 6 0.29 0.03 -0.06 -0.00 -0.00 -0.00 0.01 0.00 -0.00 5 6 -0.16 -0.00 0.07 0.01 -0.01 0.01 -0.01 0.00 0.00 6 6 0.03 0.00 -0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 7 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 1 -0.02 -0.01 0.02 -0.12 -0.11 0.11 0.03 0.04 -0.03 9 1 0.04 0.01 0.06 -0.06 -0.01 -0.02 0.03 0.01 0.00 10 1 -0.09 -0.07 0.04 -0.04 0.02 0.02 0.01 -0.01 -0.01 11 1 0.40 -0.04 -0.07 -0.02 0.04 -0.01 0.02 -0.01 0.00 12 1 -0.32 -0.07 0.21 0.01 0.01 -0.00 -0.01 0.00 0.00 13 1 0.26 -0.04 0.26 -0.00 -0.01 -0.00 0.01 -0.01 0.01 14 1 -0.40 -0.06 -0.19 0.01 -0.02 0.01 -0.03 -0.03 -0.01 15 1 -0.04 -0.00 -0.08 -0.03 0.01 0.02 -0.05 0.02 0.02 16 1 0.12 0.02 0.06 -0.03 -0.04 0.02 -0.04 -0.05 0.02 17 1 -0.06 -0.10 -0.03 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 18 6 -0.10 -0.01 0.01 -0.03 0.01 0.02 -0.06 0.03 0.04 19 6 -0.01 0.00 0.00 0.28 -0.13 -0.12 0.67 -0.24 -0.21 20 8 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.03 21 6 0.01 0.00 0.01 0.62 0.28 0.26 -0.33 -0.11 -0.10 22 8 -0.01 -0.01 -0.01 -0.40 -0.16 -0.14 0.18 0.07 0.06 23 6 0.10 -0.00 0.02 -0.07 -0.04 -0.05 0.02 0.02 0.02 24 1 -0.02 -0.00 -0.10 0.16 0.07 0.09 -0.09 -0.04 -0.04 25 8 0.01 -0.01 -0.00 -0.21 0.07 0.06 -0.42 0.14 0.11 26 1 0.04 0.02 -0.10 0.06 -0.01 -0.03 0.14 -0.06 -0.05 61 62 63 A A A Frequencies -- 3020.6375 3043.5763 3062.9635 Red. masses -- 1.0574 1.0440 1.1063 Frc consts -- 5.6844 5.6981 6.1152 IR Inten -- 36.4263 18.0671 23.8603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.03 0.02 -0.05 0.00 -0.00 -0.00 0.02 -0.08 -0.05 7 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 9 1 0.26 -0.55 -0.05 -0.00 0.00 0.00 -0.35 0.71 0.05 10 1 0.13 0.30 0.72 0.00 0.00 0.00 0.11 0.22 0.55 11 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.02 -0.05 12 1 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 13 1 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 0.31 0.77 -0.14 -0.00 -0.00 0.00 16 1 -0.00 0.00 -0.00 0.14 -0.24 -0.24 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 0.11 -0.12 0.36 -0.00 0.00 -0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 3109.3038 3142.5903 3158.8813 Red. masses -- 1.0923 1.1013 1.0868 Frc consts -- 6.2220 6.4080 6.3896 IR Inten -- 11.0546 5.8417 3.8510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.04 0.01 -0.04 -0.08 0.00 -0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.02 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 0.04 4 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.06 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.05 -0.11 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.28 0.12 0.70 13 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.32 -0.07 -0.48 14 1 0.00 -0.00 -0.00 0.12 -0.10 -0.20 -0.11 0.09 0.18 15 1 -0.20 -0.47 0.08 0.04 0.09 -0.04 0.01 0.01 -0.00 16 1 0.16 -0.25 -0.29 -0.32 0.52 0.54 -0.02 0.03 0.04 17 1 0.21 -0.20 0.69 0.15 -0.16 0.46 0.01 -0.01 0.04 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 67 68 69 A A A Frequencies -- 3171.6894 3178.6026 3186.1491 Red. masses -- 1.0902 1.0904 1.0875 Frc consts -- 6.4615 6.4911 6.5047 IR Inten -- 5.4033 15.2963 9.9047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 2 6 0.03 -0.03 -0.06 0.02 -0.02 -0.03 0.00 -0.00 0.00 3 6 -0.01 0.00 0.02 0.04 -0.01 -0.05 0.00 -0.00 -0.00 4 6 0.02 0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.00 -0.01 5 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.02 -0.03 -0.07 6 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.04 11 1 0.02 0.04 0.08 -0.03 -0.04 -0.09 0.26 0.40 0.85 12 1 -0.17 -0.08 -0.42 0.15 0.07 0.38 0.06 0.03 0.17 13 1 0.15 -0.04 -0.22 -0.42 0.10 0.62 -0.02 0.00 0.03 14 1 -0.39 0.32 0.63 -0.23 0.19 0.37 -0.00 0.00 0.00 15 1 0.01 0.03 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 16 1 -0.07 0.10 0.11 -0.04 0.07 0.07 -0.00 -0.00 -0.00 17 1 0.04 -0.03 0.11 0.02 -0.02 0.06 -0.00 0.00 -0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.03 25 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 1 -0.02 -0.01 -0.03 -0.01 -0.00 -0.02 0.01 0.00 0.01 70 71 72 A A A Frequencies -- 3247.2663 3277.0008 3619.5255 Red. masses -- 1.0920 1.0961 1.0665 Frc consts -- 6.7844 6.9349 8.2320 IR Inten -- 0.2615 2.6288 110.0622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.06 -0.01 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.17 0.95 0.24 9 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 -0.00 0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -0.02 0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.05 -0.01 -0.07 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 0.00 0.01 0.06 -0.02 -0.06 -0.00 -0.00 -0.00 24 1 0.13 -0.04 -0.16 -0.62 0.18 0.73 -0.00 0.00 -0.00 25 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 0.53 0.15 0.80 0.11 0.03 0.17 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 196.07356 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1676.822940 3006.609045 3985.645098 X 0.999622 0.025393 0.010566 Y -0.025316 0.999652 -0.007383 Z -0.010750 0.007113 0.999917 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05165 0.02881 0.02173 Rotational constants (GHZ): 1.07629 0.60026 0.45281 1 imaginary frequencies ignored. Zero-point vibrational energy 542958.0 (Joules/Mol) 129.77008 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.03 169.91 180.63 195.69 210.98 (Kelvin) 222.04 245.10 260.66 275.45 412.17 461.26 491.89 546.19 596.07 606.71 720.37 732.20 866.66 899.87 948.82 996.16 1040.66 1061.23 1092.18 1139.95 1186.93 1270.73 1290.56 1315.73 1348.66 1357.44 1406.18 1442.27 1470.16 1530.61 1555.60 1561.21 1562.90 1591.09 1629.37 1685.91 1785.18 1834.00 1841.95 1866.38 1922.85 1932.89 1971.95 2058.46 2070.30 2079.42 2108.62 2174.62 2179.51 2184.45 2289.83 2309.40 2617.71 2733.50 4346.02 4379.03 4406.92 4473.59 4521.49 4544.93 4563.35 4573.30 4584.16 4672.09 4714.87 5207.69 Zero-point correction= 0.206802 (Hartree/Particle) Thermal correction to Energy= 0.219792 Thermal correction to Enthalpy= 0.220736 Thermal correction to Gibbs Free Energy= 0.167731 Sum of electronic and zero-point Energies= -688.899931 Sum of electronic and thermal Energies= -688.886941 Sum of electronic and thermal Enthalpies= -688.885996 Sum of electronic and thermal Free Energies= -688.939002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 137.922 49.421 111.559 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 31.375 Vibrational 136.144 43.459 38.460 Vibration 1 0.596 1.976 4.631 Vibration 2 0.608 1.934 3.131 Vibration 3 0.610 1.928 3.013 Vibration 4 0.614 1.917 2.859 Vibration 5 0.617 1.906 2.715 Vibration 6 0.620 1.898 2.618 Vibration 7 0.625 1.879 2.432 Vibration 8 0.630 1.865 2.316 Vibration 9 0.634 1.852 2.214 Vibration 10 0.684 1.699 1.495 Vibration 11 0.706 1.634 1.307 Vibration 12 0.721 1.592 1.203 Vibration 13 0.750 1.514 1.041 Vibration 14 0.778 1.439 0.912 Vibration 15 0.784 1.423 0.886 Vibration 16 0.856 1.248 0.656 Vibration 17 0.864 1.230 0.636 Vibration 18 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.706617D-77 -77.150816 -177.646319 Total V=0 0.936092D+18 17.971319 41.380490 Vib (Bot) 0.408061D-91 -91.389275 -210.431583 Vib (Bot) 1 0.376138D+01 0.575347 1.324785 Vib (Bot) 2 0.173126D+01 0.238362 0.548849 Vib (Bot) 3 0.162567D+01 0.211033 0.485921 Vib (Bot) 4 0.149656D+01 0.175093 0.403166 Vib (Bot) 5 0.138414D+01 0.141180 0.325079 Vib (Bot) 6 0.131223D+01 0.118011 0.271730 Vib (Bot) 7 0.118284D+01 0.072925 0.167916 Vib (Bot) 8 0.110819D+01 0.044615 0.102729 Vib (Bot) 9 0.104486D+01 0.019060 0.043887 Vib (Bot) 10 0.668826D+00 -0.174687 -0.402231 Vib (Bot) 11 0.586147D+00 -0.231994 -0.534185 Vib (Bot) 12 0.542478D+00 -0.265618 -0.611608 Vib (Bot) 13 0.476400D+00 -0.322028 -0.741498 Vib (Bot) 14 0.425677D+00 -0.370920 -0.854074 Vib (Bot) 15 0.415866D+00 -0.381047 -0.877393 Vib (Bot) 16 0.328056D+00 -0.484052 -1.114570 Vib (Bot) 17 0.320390D+00 -0.494321 -1.138216 Vib (Bot) 18 0.247291D+00 -0.606792 -1.397191 Vib (V=0) 0.540579D+04 3.732859 8.595226 Vib (V=0) 1 0.429446D+01 0.632909 1.457326 Vib (V=0) 2 0.230202D+01 0.362108 0.833785 Vib (V=0) 3 0.220083D+01 0.342586 0.788833 Vib (V=0) 4 0.207787D+01 0.317619 0.731344 Vib (V=0) 5 0.197168D+01 0.294836 0.678886 Vib (V=0) 6 0.190426D+01 0.279727 0.644095 Vib (V=0) 7 0.178417D+01 0.251437 0.578956 Vib (V=0) 8 0.171577D+01 0.234458 0.539860 Vib (V=0) 9 0.165834D+01 0.219672 0.505815 Vib (V=0) 10 0.133506D+01 0.125501 0.288978 Vib (V=0) 11 0.127043D+01 0.103952 0.239358 Vib (V=0) 12 0.123775D+01 0.092635 0.213299 Vib (V=0) 13 0.119062D+01 0.075773 0.174475 Vib (V=0) 14 0.115666D+01 0.063205 0.145536 Vib (V=0) 15 0.115034D+01 0.060827 0.140059 Vib (V=0) 16 0.109801D+01 0.040608 0.093503 Vib (V=0) 17 0.109384D+01 0.038955 0.089697 Vib (V=0) 18 0.105781D+01 0.024408 0.056201 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107915D+09 8.033082 18.496856 Rotational 0.160464D+07 6.205377 14.288409 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002007 -0.000018872 0.000007731 2 6 0.000006364 0.000005042 0.000001347 3 6 -0.000009837 -0.000003521 -0.000004118 4 6 -0.000008533 0.000010538 0.000005766 5 6 0.000009005 -0.000049088 -0.000013912 6 6 0.000016877 0.000000217 -0.000008796 7 8 0.000011351 0.000006856 0.000018171 8 1 -0.000001639 0.000011082 -0.000015896 9 1 -0.000006417 0.000002018 -0.000003306 10 1 0.000000586 0.000003264 0.000005654 11 1 -0.000001048 0.000006034 0.000013522 12 1 0.000003434 0.000009364 0.000000352 13 1 -0.000002260 -0.000006938 -0.000003678 14 1 0.000001477 -0.000000501 -0.000000067 15 1 -0.000006919 0.000002088 -0.000001449 16 1 -0.000000302 0.000002940 -0.000000122 17 1 -0.000001754 0.000000078 -0.000001711 18 6 -0.000009023 0.000006909 0.000006922 19 6 0.000032993 -0.000036151 0.000096388 20 8 -0.000003102 0.000001914 -0.000091330 21 6 -0.000037869 0.000020152 0.000062875 22 8 0.000005593 0.000001979 -0.000026884 23 6 0.000025179 0.000041871 -0.000014233 24 1 -0.000018107 -0.000015992 -0.000014342 25 8 -0.000001366 0.000001854 -0.000024187 26 1 -0.000002677 -0.000003135 0.000005301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096388 RMS 0.000021514 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067663 RMS 0.000010951 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05055 0.00113 0.00226 0.00505 0.01151 Eigenvalues --- 0.01212 0.01461 0.01681 0.02072 0.02118 Eigenvalues --- 0.02156 0.02350 0.02715 0.03138 0.03721 Eigenvalues --- 0.04370 0.04990 0.05065 0.05310 0.05723 Eigenvalues --- 0.05876 0.06009 0.06489 0.07466 0.07930 Eigenvalues --- 0.08819 0.09837 0.10760 0.11097 0.12160 Eigenvalues --- 0.12622 0.12729 0.13283 0.13450 0.14536 Eigenvalues --- 0.15198 0.15400 0.16676 0.18422 0.19173 Eigenvalues --- 0.20618 0.23414 0.23870 0.24895 0.25893 Eigenvalues --- 0.26718 0.27509 0.31479 0.31687 0.32478 Eigenvalues --- 0.32767 0.32914 0.33364 0.34294 0.34945 Eigenvalues --- 0.35104 0.35343 0.35570 0.35852 0.36121 Eigenvalues --- 0.37093 0.37462 0.37776 0.40864 0.43982 Eigenvalues --- 0.45304 0.47571 0.52202 0.71014 0.84286 Eigenvalues --- 0.86413 0.91868 Eigenvectors required to have negative eigenvalues: R13 D9 D50 D45 D44 1 -0.54974 0.22120 -0.21454 0.20107 0.18119 D10 R19 D48 D16 D49 1 0.17586 0.16621 0.16517 -0.16370 -0.15627 Angle between quadratic step and forces= 74.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077126 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84669 -0.00001 0.00000 -0.00004 -0.00004 2.84665 R2 2.07607 0.00000 0.00000 0.00002 0.00002 2.07608 R3 2.06684 -0.00000 0.00000 -0.00002 -0.00002 2.06682 R4 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06835 R5 2.64245 -0.00001 0.00000 -0.00007 -0.00007 2.64238 R6 2.05503 -0.00000 0.00000 0.00000 0.00000 2.05503 R7 2.64084 -0.00000 0.00000 0.00005 0.00005 2.64089 R8 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R9 2.63283 -0.00002 0.00000 -0.00009 -0.00009 2.63274 R10 2.05864 0.00000 0.00000 0.00000 0.00000 2.05864 R11 2.86681 -0.00001 0.00000 -0.00003 -0.00003 2.86677 R12 2.05315 0.00000 0.00000 0.00000 0.00000 2.05315 R13 4.30352 -0.00001 0.00000 0.00061 0.00061 4.30412 R14 2.67785 -0.00001 0.00000 -0.00003 -0.00003 2.67782 R15 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 R16 2.07769 -0.00000 0.00000 0.00001 0.00001 2.07770 R17 1.84720 -0.00001 0.00000 -0.00001 -0.00001 1.84719 R18 2.80131 0.00001 0.00000 0.00011 0.00011 2.80142 R19 2.64556 -0.00002 0.00000 -0.00011 -0.00011 2.64545 R20 2.04526 -0.00000 0.00000 -0.00001 -0.00001 2.04525 R21 2.65858 -0.00007 0.00000 -0.00045 -0.00045 2.65813 R22 2.26852 0.00002 0.00000 0.00006 0.00006 2.26858 R23 2.62128 0.00004 0.00000 0.00032 0.00032 2.62160 R24 2.28987 -0.00002 0.00000 -0.00007 -0.00007 2.28980 R25 2.77940 -0.00001 0.00000 -0.00007 -0.00007 2.77933 R26 2.04165 0.00000 0.00000 0.00001 0.00001 2.04166 A1 1.92058 -0.00000 0.00000 -0.00005 -0.00005 1.92052 A2 1.94558 0.00000 0.00000 0.00004 0.00004 1.94561 A3 1.94832 0.00000 0.00000 0.00006 0.00006 1.94838 A4 1.89094 0.00000 0.00000 0.00004 0.00004 1.89098 A5 1.87223 -0.00000 0.00000 -0.00009 -0.00009 1.87214 A6 1.88366 0.00000 0.00000 0.00000 0.00000 1.88366 A7 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A8 2.01269 0.00000 0.00000 0.00000 0.00000 2.01270 A9 2.04698 -0.00000 0.00000 0.00004 0.00004 2.04702 A10 2.14651 -0.00001 0.00000 0.00010 0.00010 2.14661 A11 2.05883 0.00000 0.00000 -0.00006 -0.00006 2.05877 A12 2.05699 0.00001 0.00000 -0.00004 -0.00004 2.05695 A13 2.15552 -0.00002 0.00000 0.00007 0.00007 2.15559 A14 2.05184 0.00001 0.00000 -0.00004 -0.00004 2.05180 A15 2.05626 0.00001 0.00000 -0.00002 -0.00002 2.05624 A16 2.11901 -0.00000 0.00000 0.00002 0.00002 2.11903 A17 2.08023 0.00000 0.00000 0.00010 0.00010 2.08034 A18 1.76087 -0.00002 0.00000 0.00005 0.00005 1.76092 A19 2.00366 -0.00000 0.00000 -0.00018 -0.00018 2.00348 A20 1.87620 0.00003 0.00000 0.00036 0.00036 1.87657 A21 1.43118 -0.00001 0.00000 -0.00031 -0.00031 1.43087 A22 1.98594 -0.00000 0.00000 -0.00001 -0.00001 1.98593 A23 1.88932 0.00000 0.00000 -0.00009 -0.00009 1.88923 A24 1.91122 0.00000 0.00000 0.00013 0.00013 1.91136 A25 1.85572 -0.00000 0.00000 -0.00010 -0.00010 1.85562 A26 1.94423 0.00000 0.00000 0.00004 0.00004 1.94427 A27 1.87244 0.00000 0.00000 0.00002 0.00002 1.87246 A28 1.84247 -0.00001 0.00000 0.00001 0.00001 1.84247 A29 1.86638 -0.00000 0.00000 -0.00000 -0.00000 1.86638 A30 2.08318 0.00000 0.00000 0.00005 0.00005 2.08323 A31 2.18722 -0.00000 0.00000 -0.00004 -0.00004 2.18719 A32 1.87587 0.00002 0.00000 0.00008 0.00008 1.87595 A33 2.29093 -0.00002 0.00000 -0.00023 -0.00023 2.29070 A34 2.11637 0.00001 0.00000 0.00015 0.00015 2.11652 A35 1.90153 -0.00001 0.00000 -0.00000 -0.00000 1.90153 A36 2.11886 -0.00001 0.00000 -0.00013 -0.00013 2.11873 A37 1.88991 -0.00001 0.00000 -0.00006 -0.00006 1.88985 A38 2.27439 0.00002 0.00000 0.00019 0.00019 2.27458 A39 1.90687 -0.00001 0.00000 0.00004 0.00004 1.90690 A40 1.65976 0.00000 0.00000 -0.00021 -0.00021 1.65954 A41 1.55490 0.00001 0.00000 0.00048 0.00048 1.55537 A42 1.87609 -0.00000 0.00000 -0.00000 -0.00000 1.87609 A43 2.21653 -0.00001 0.00000 -0.00019 -0.00019 2.21634 A44 2.09832 0.00000 0.00000 0.00003 0.00003 2.09835 D1 -1.34848 -0.00001 0.00000 -0.00243 -0.00243 -1.35091 D2 1.31298 -0.00000 0.00000 -0.00232 -0.00232 1.31066 D3 0.74993 -0.00001 0.00000 -0.00240 -0.00240 0.74754 D4 -2.87179 -0.00000 0.00000 -0.00229 -0.00229 -2.87408 D5 2.85798 -0.00000 0.00000 -0.00232 -0.00232 2.85566 D6 -0.76374 0.00000 0.00000 -0.00221 -0.00221 -0.76595 D7 -3.07001 0.00001 0.00000 -0.00009 -0.00009 -3.07010 D8 -0.15139 -0.00000 0.00000 -0.00009 -0.00009 -0.15148 D9 0.56063 0.00000 0.00000 -0.00019 -0.00019 0.56045 D10 -2.80393 -0.00001 0.00000 -0.00019 -0.00019 -2.80412 D11 -0.00850 -0.00000 0.00000 0.00023 0.00023 -0.00827 D12 2.91684 -0.00001 0.00000 0.00029 0.00029 2.91713 D13 -2.92735 0.00001 0.00000 0.00023 0.00023 -2.92711 D14 -0.00200 0.00000 0.00000 0.00030 0.00030 -0.00171 D15 3.03970 -0.00000 0.00000 0.00011 0.00011 3.03981 D16 -0.54340 -0.00001 0.00000 -0.00009 -0.00009 -0.54350 D17 0.97251 -0.00003 0.00000 -0.00041 -0.00041 0.97210 D18 0.11487 0.00000 0.00000 0.00005 0.00005 0.11492 D19 2.81495 -0.00000 0.00000 -0.00015 -0.00015 2.81479 D20 -1.95232 -0.00002 0.00000 -0.00047 -0.00047 -1.95279 D21 -2.52921 -0.00001 0.00000 -0.00032 -0.00032 -2.52952 D22 1.69526 0.00000 0.00000 -0.00012 -0.00012 1.69514 D23 -0.34082 -0.00000 0.00000 -0.00017 -0.00017 -0.34098 D24 1.03589 -0.00000 0.00000 -0.00019 -0.00019 1.03570 D25 -1.02284 0.00001 0.00000 0.00001 0.00001 -1.02282 D26 -3.05891 0.00000 0.00000 -0.00004 -0.00004 -3.05895 D27 -0.51985 -0.00000 0.00000 0.00006 0.00006 -0.51980 D28 -2.57858 0.00000 0.00000 0.00026 0.00026 -2.57832 D29 1.66854 -0.00000 0.00000 0.00021 0.00021 1.66874 D30 -0.76628 0.00000 0.00000 0.00060 0.00060 -0.76568 D31 1.16295 -0.00000 0.00000 0.00052 0.00052 1.16347 D32 -3.02117 0.00000 0.00000 0.00059 0.00059 -3.02058 D33 -3.00216 -0.00000 0.00000 0.00037 0.00037 -3.00179 D34 -1.07294 -0.00000 0.00000 0.00029 0.00029 -1.07264 D35 1.02613 0.00000 0.00000 0.00036 0.00036 1.02649 D36 1.29888 0.00001 0.00000 0.00066 0.00066 1.29954 D37 -3.05508 0.00000 0.00000 0.00058 0.00058 -3.05450 D38 -0.95601 0.00001 0.00000 0.00065 0.00065 -0.95536 D39 1.39909 -0.00001 0.00000 -0.00095 -0.00095 1.39814 D40 -2.80612 -0.00001 0.00000 -0.00114 -0.00114 -2.80726 D41 -0.77164 -0.00001 0.00000 -0.00115 -0.00115 -0.77279 D42 -0.10159 0.00000 0.00000 0.00019 0.00019 -0.10141 D43 3.04711 0.00000 0.00000 0.00019 0.00019 3.04730 D44 -2.71686 0.00000 0.00000 0.00018 0.00018 -2.71668 D45 0.43184 0.00000 0.00000 0.00018 0.00018 0.43202 D46 1.78694 -0.00001 0.00000 -0.00040 -0.00040 1.78654 D47 0.00584 -0.00000 0.00000 -0.00017 -0.00017 0.00567 D48 -2.68089 0.00001 0.00000 0.00018 0.00018 -2.68071 D49 -1.92106 -0.00001 0.00000 -0.00036 -0.00036 -1.92142 D50 2.58103 -0.00000 0.00000 -0.00013 -0.00013 2.58089 D51 -0.10571 0.00001 0.00000 0.00022 0.00022 -0.10549 D52 0.16230 -0.00000 0.00000 -0.00015 -0.00015 0.16215 D53 -2.98554 -0.00000 0.00000 -0.00016 -0.00016 -2.98570 D54 2.98916 -0.00000 0.00000 0.00004 0.00004 2.98920 D55 -0.15962 -0.00000 0.00000 0.00005 0.00005 -0.15957 D56 -1.86181 0.00001 0.00000 0.00011 0.00011 -1.86171 D57 0.09365 0.00000 0.00000 0.00006 0.00006 0.09372 D58 2.81708 -0.00001 0.00000 -0.00033 -0.00033 2.81676 D59 1.27174 0.00001 0.00000 0.00012 0.00012 1.27186 D60 -3.05599 0.00000 0.00000 0.00008 0.00008 -3.05591 D61 -0.33256 -0.00001 0.00000 -0.00031 -0.00031 -0.33287 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004246 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-1.072621D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3983 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3975 -DE/DX = 0.0 ! ! R8 R(3,13) 1.089 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0894 -DE/DX = 0.0 ! ! R11 R(5,6) 1.517 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0865 -DE/DX = 0.0 ! ! R13 R(5,23) 2.2776 -DE/DX = 0.0 ! ! R14 R(6,7) 1.417 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0988 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0995 -DE/DX = 0.0 ! ! R17 R(7,8) 0.9775 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4824 -DE/DX = 0.0 ! ! R19 R(18,23) 1.3999 -DE/DX = 0.0 ! ! R20 R(18,26) 1.0823 -DE/DX = 0.0 ! ! R21 R(19,20) 1.4066 -DE/DX = -0.0001 ! ! R22 R(19,25) 1.2005 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3873 -DE/DX = 0.0 ! ! R24 R(21,22) 1.2117 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4708 -DE/DX = 0.0 ! ! R26 R(23,24) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.038 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.4753 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.634 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.3452 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.2658 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9258 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.628 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.319 -DE/DX = 0.0 ! ! A9 A(3,2,14) 117.2857 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9915 -DE/DX = 0.0 ! ! A11 A(2,3,13) 117.9586 -DE/DX = 0.0 ! ! A12 A(4,3,13) 117.8547 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.5062 -DE/DX = 0.0 ! ! A14 A(3,4,12) 117.5596 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.8137 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.4113 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.1945 -DE/DX = 0.0 ! ! A18 A(4,5,23) 100.8932 -DE/DX = 0.0 ! ! A19 A(6,5,11) 114.7908 -DE/DX = 0.0 ! ! A20 A(6,5,23) 107.5194 -DE/DX = 0.0 ! ! A21 A(11,5,23) 81.9829 -DE/DX = 0.0 ! ! A22 A(5,6,7) 113.7855 -DE/DX = 0.0 ! ! A23 A(5,6,9) 108.2449 -DE/DX = 0.0 ! ! A24 A(5,6,10) 109.5127 -DE/DX = 0.0 ! ! A25 A(7,6,9) 106.3192 -DE/DX = 0.0 ! ! A26 A(7,6,10) 111.3982 -DE/DX = 0.0 ! ! A27 A(9,6,10) 107.284 -DE/DX = 0.0 ! ! A28 A(6,7,8) 105.5659 -DE/DX = 0.0 ! ! A29 A(19,18,23) 106.9357 -DE/DX = 0.0 ! ! A30 A(19,18,26) 119.3602 -DE/DX = 0.0 ! ! A31 A(23,18,26) 125.3167 -DE/DX = 0.0 ! ! A32 A(18,19,20) 107.4839 -DE/DX = 0.0 ! ! A33 A(18,19,25) 131.2474 -DE/DX = 0.0 ! ! A34 A(20,19,25) 121.2675 -DE/DX = 0.0 ! ! A35 A(19,20,21) 108.9495 -DE/DX = 0.0 ! ! A36 A(20,21,22) 121.394 -DE/DX = 0.0 ! ! A37 A(20,21,23) 108.2807 -DE/DX = 0.0 ! ! A38 A(22,21,23) 130.3238 -DE/DX = 0.0 ! ! A39 A(5,23,18) 109.2575 -DE/DX = 0.0 ! ! A40 A(5,23,21) 95.0847 -DE/DX = 0.0 ! ! A41 A(5,23,24) 89.1163 -DE/DX = 0.0 ! ! A42 A(18,23,21) 107.4919 -DE/DX = 0.0 ! ! A43 A(18,23,24) 126.9872 -DE/DX = 0.0 ! ! A44 A(21,23,24) 120.2267 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -77.4013 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 75.0954 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 42.8306 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) -164.6727 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 163.6173 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -43.886 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -175.9038 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) -8.6791 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 32.1112 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -160.6641 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.4739 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 167.1395 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) -167.7112 -DE/DX = 0.0 ! ! D14 D(13,3,4,12) -0.0978 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 174.1685 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -31.1401 -DE/DX = 0.0 ! ! D17 D(3,4,5,23) 55.6975 -DE/DX = 0.0 ! ! D18 D(12,4,5,6) 6.5844 -DE/DX = 0.0 ! ! D19 D(12,4,5,11) 161.2758 -DE/DX = 0.0 ! ! D20 D(12,4,5,23) -111.8866 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -144.9309 -DE/DX = 0.0 ! ! D22 D(4,5,6,9) 97.1243 -DE/DX = 0.0 ! ! D23 D(4,5,6,10) -19.5369 -DE/DX = 0.0 ! ! D24 D(11,5,6,7) 59.3413 -DE/DX = 0.0 ! ! D25 D(11,5,6,9) -58.6034 -DE/DX = 0.0 ! ! D26 D(11,5,6,10) -175.2647 -DE/DX = 0.0 ! ! D27 D(23,5,6,7) -29.7821 -DE/DX = 0.0 ! ! D28 D(23,5,6,9) -147.7268 -DE/DX = 0.0 ! ! D29 D(23,5,6,10) 95.6119 -DE/DX = 0.0 ! ! D30 D(4,5,23,18) -43.8701 -DE/DX = 0.0 ! ! D31 D(4,5,23,21) 66.6618 -DE/DX = 0.0 ! ! D32 D(4,5,23,24) -173.0667 -DE/DX = 0.0 ! ! D33 D(6,5,23,18) -171.9898 -DE/DX = 0.0 ! ! D34 D(6,5,23,21) -61.4579 -DE/DX = 0.0 ! ! D35 D(6,5,23,24) 58.8136 -DE/DX = 0.0 ! ! D36 D(11,5,23,18) 74.4582 -DE/DX = 0.0 ! ! D37 D(11,5,23,21) -175.0099 -DE/DX = 0.0 ! ! D38 D(11,5,23,24) -54.7383 -DE/DX = 0.0 ! ! D39 D(5,6,7,8) 80.1076 -DE/DX = 0.0 ! ! D40 D(9,6,7,8) -160.844 -DE/DX = 0.0 ! ! D41 D(10,6,7,8) -44.2778 -DE/DX = 0.0 ! ! D42 D(23,18,19,20) -5.8101 -DE/DX = 0.0 ! ! D43 D(23,18,19,25) 174.5972 -DE/DX = 0.0 ! ! D44 D(26,18,19,20) -155.6543 -DE/DX = 0.0 ! ! D45 D(26,18,19,25) 24.7531 -DE/DX = 0.0 ! ! D46 D(19,18,23,5) 102.3614 -DE/DX = 0.0 ! ! D47 D(19,18,23,21) 0.3251 -DE/DX = 0.0 ! ! D48 D(19,18,23,24) -153.5933 -DE/DX = 0.0 ! ! D49 D(26,18,23,5) -110.0893 -DE/DX = 0.0 ! ! D50 D(26,18,23,21) 147.8743 -DE/DX = 0.0 ! ! D51 D(26,18,23,24) -6.0441 -DE/DX = 0.0 ! ! D52 D(18,19,20,21) 9.2906 -DE/DX = 0.0 ! ! D53 D(25,19,20,21) -171.0678 -DE/DX = 0.0 ! ! D54 D(19,20,21,22) 171.2685 -DE/DX = 0.0 ! ! D55 D(19,20,21,23) -9.1425 -DE/DX = 0.0 ! ! D56 D(20,21,23,5) -106.6679 -DE/DX = 0.0 ! ! D57 D(20,21,23,18) 5.3695 -DE/DX = 0.0 ! ! D58 D(20,21,23,24) 161.3882 -DE/DX = 0.0 ! ! D59 D(22,21,23,5) 72.872 -DE/DX = 0.0 ! ! D60 D(22,21,23,18) -175.0906 -DE/DX = 0.0 ! ! D61 D(22,21,23,24) -19.072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.186829D+01 0.474871D+01 0.158400D+02 x -0.317673D+00 -0.807444D+00 -0.269334D+01 y 0.172506D+01 0.438467D+01 0.146257D+02 z -0.643233D+00 -0.163494D+01 -0.545356D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.121226D+03 0.179638D+02 0.199875D+02 aniso 0.571574D+02 0.846985D+01 0.942398D+01 xx 0.955327D+02 0.141565D+02 0.157512D+02 yx 0.786547D+01 0.116554D+01 0.129684D+01 yy 0.111238D+03 0.164837D+02 0.183406D+02 zx -0.125419D+01 -0.185852D+00 -0.206788D+00 zy -0.300111D+01 -0.444718D+00 -0.494815D+00 zz 0.156908D+03 0.232513D+02 0.258706D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.08438910 -0.00751299 -0.08804695 6 -0.36982581 -2.64847479 -1.04858161 6 1.58183914 -4.10446290 -2.07504297 6 1.19218944 -6.49635059 -3.12437099 6 -1.16255379 -7.66887314 -3.23462758 6 -1.53001131 -10.15628640 -4.61170110 8 -3.90583032 -10.37713987 -5.82725476 1 -3.74317248 -9.43569960 -7.40820217 1 -1.44357974 -11.69123790 -3.21592598 1 0.03469465 -10.44759474 -5.94723005 1 -2.54039840 -7.28871992 -1.76070033 1 2.72412174 -7.31179051 -4.23172155 1 3.39249903 -3.18787394 -2.41659631 1 -1.92531522 -3.65260367 -0.15677715 1 1.00297030 -0.07532184 1.77250739 1 1.29562626 1.06693766 -1.37268289 1 -1.68674627 1.03626056 0.13922207 6 -2.90292726 -2.29982685 -4.31766471 6 -1.16192318 -1.04613126 -6.11891462 8 -0.54209472 -2.82203346 -7.99775524 6 -2.07144384 -4.93174724 -7.71265319 8 -2.10563200 -6.60112814 -9.27965775 6 -3.45991421 -4.68497004 -5.31759026 1 -5.14131662 -5.79439960 -4.98534429 8 -0.30573340 1.05428408 -6.15610256 1 -4.17958698 -1.15938774 -3.19846048 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.186829D+01 0.474871D+01 0.158400D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.186829D+01 0.474871D+01 0.158400D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.121226D+03 0.179638D+02 0.199875D+02 aniso 0.571574D+02 0.846985D+01 0.942398D+01 xx 0.998556D+02 0.147971D+02 0.164640D+02 yx 0.728749D+01 0.107989D+01 0.120154D+01 yy 0.148334D+03 0.219808D+02 0.244569D+02 zx 0.132147D+02 0.195822D+01 0.217881D+01 zy 0.157808D+02 0.233847D+01 0.260190D+01 zz 0.115489D+03 0.171136D+02 0.190415D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C10H12O4\BESSELMAN\22-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C10H12O4 D-A Endo TS\\0,1\C,0.0520829893,-0.0363508053,0.0121190 468\C,0.0665373219,-0.0225335325,1.5183873156\C,1.2594448095,-0.121616 6627,2.2412006496\C,1.2999268555,-0.1954080187,3.6361368329\C,0.163035 2166,-0.1678422314,4.4410057631\C,0.2504019848,-0.3819105258,5.9403319 278\O,-0.8567652968,-1.0799217372,6.4834774904\H,-0.6884739947,-2.0245 707263,6.2968789481\H,0.2644301367,0.6025427632,6.4282495709\H,1.19877 29467,-0.8813707952,6.1851989922\H,-0.7065233261,0.393591376,4.1106999 44\H,2.2431892288,-0.4839467434,4.0984764393\H,2.1710825733,-0.3540251 851,1.6926544246\H,-0.7570746317,0.5114481879,1.986496024\H,0.36450205 07,0.942629735,-0.3763766303\H,0.7284426981,-0.7971615561,-0.387804135 4\H,-0.9499611437,-0.2368103219,-0.3799209112\C,-0.9724936642,-1.84387 80135,2.1715547589\C,0.0135836129,-2.8590669992,1.7305054682\O,0.61333 8355,-3.3950149983,2.88476359\C,-0.0738203949,-2.9418484217,4.00125472 11\O,0.1526452833,-3.3864697137,5.1054992898\C,-1.0235201808,-1.905178 2518,3.5692515799\H,-1.8554734459,-1.6320005237,4.2020868618\O,0.33045 07968,-3.2309033913,0.6339597837\H,-1.8047291775,-1.5966816061,1.52528 89038\\Version=ES64L-G16RevC.01\State=1-A\HF=-689.1067329\RMSD=3.817e- 09\RMSF=2.151e-05\ZeroPoint=0.2068018\Thermal=0.2197923\ETot=-688.8869 406\HTot=-688.8859965\GTot=-688.9390019\Dipole=-0.3176731,1.7250604,-0 .643233\DipoleDeriv=0.0873853,0.001283,0.1042521,0.030954,-0.0043753,0 .1984345,0.0162863,0.0168781,-0.0424198,-0.0122695,-0.2064188,0.094498 1,-0.0382408,0.1197109,-0.2346186,0.0065899,-0.2359826,0.3934244,0.084 5669,0.0894629,-0.1050969,-0.071686,-0.2432152,0.2431152,-0.0436134,0. 2692457,-0.0988077,0.1082991,0.0717506,0.1008264,-0.0731366,-0.1498435 ,-0.183742,0.0354199,-0.2284856,-0.1606621,-0.0242858,-0.1821687,-0.16 56353,0.0021476,0.0538494,0.1868912,0.016065,0.1342799,0.1312935,0.491 5069,0.1315367,-0.1039823,0.1125269,0.3171159,-0.3331749,-0.1093994,-0 .0130219,0.5639015,-0.5820966,-0.1356738,0.1412304,-0.1697949,-0.44661 56,0.1187825,0.0930941,0.0523748,-0.7999083,0.2234975,-0.0050124,-0.05 30623,0.0001257,0.2850936,0.0849411,-0.0224612,-0.0238807,0.4995395,0. 056591,0.0082994,0.0373919,-0.0183912,-0.0806354,-0.0372647,-0.0003679 ,-0.1048397,-0.1237994,-0.1483981,0.0226701,-0.0309015,0.0650839,-0.00 255,0.0603273,0.01901,0.0230298,0.0060235,-0.0127458,0.0547783,-0.0555 657,0.0509286,0.0164897,-0.0077423,-0.0485384,0.0283498,-0.0349945,-0. 0309869,0.0211859,-0.0434618,0.0671926,0.1169714,0.0478204,-0.0652282, 0.0133139,0.0235263,-0.0212899,0.0162248,0.0502336,0.0558299,0.123474, -0.0445673,0.0670775,-0.0017609,0.0102411,-0.0074912,0.0484335,0.04591 56,0.0492,0.0192422,-0.0006192,0.0502898,-0.0310049,-0.0575764,0.07435 88,-0.0433831,0.0112883,-0.0448609,-0.0613882,0.0687511,-0.0006885,0.0 920693,-0.0758099,0.0071844,0.0759689,0.0036624,0.0577478,0.0293344,-0 .0781909,-0.0035572,-0.0057658,0.048441,-0.0921038,-0.0199369,-0.08666 91,-0.0418159,0.0821764,-0.0613925,-0.0105256,0.0212198,0.0080966,-0.0 017199,0.2850707,0.0095913,0.0481645,-0.2632331,-0.1585594,-0.0175524, -0.3553026,-0.0862328,0.362317,-0.7392886,-0.0825961,-0.1860405,1.0364 516,0.1248523,0.0053349,0.3691823,1.7545188,-0.3430701,0.4058034,0.051 5806,0.1937631,-0.467263,0.0380809,0.0408183,-0.0383574,-1.448214,0.31 98382,-0.8042865,-0.0131016,-0.11949,1.1919889,-0.2768898,-0.1334892,- 0.3850454,1.7831291,-0.3125717,0.2745541,-0.1427398,0.0219451,-0.72256 78,0.2994426,0.0756723,0.4351653,-1.2537158,-0.0315237,0.2615218,0.004 9552,-0.0522981,-0.4567448,0.2190327,0.0288496,0.3805232,-0.0446171,0. 0854706,0.0535837,0.0371229,0.0040897,0.0648697,0.036252,0.0370834,0.0 267688,0.089324,-0.3266017,0.2570172,0.24672,0.0517103,-0.6160018,-0.2 748891,0.018463,-0.4194626,-1.1122339,0.0461389,0.0570237,-0.0564565,0 .0043453,0.0576657,-0.0350731,-0.0546328,-0.0194906,0.0275324\Polar=95 .5326645,7.8654701,111.2376049,-1.2541896,-3.0011055,156.9075346\Quadr upole=5.8955539,-1.1283575,-4.7671965,2.8305218,4.310853,-3.3954679\PG =C01 [X(C10H12O4)]\NImag=1\\0.58498292,-0.01366511,0.55815066,0.005680 76,0.01444067,0.49047034,-0.08734778,0.00904773,-0.00022310,0.59107220 ,0.00730449,-0.06888065,-0.00939502,-0.20262510,0.20877118,-0.00013181 ,-0.01036594,-0.21818702,0.05188286,0.06686848,0.57908703,0.00434757,0 .00157077,-0.00542093,-0.28171517,0.05656401,-0.12019232,0.67520499,0. 00131141,0.00132565,0.00228318,0.03260880,-0.06145784,0.00217800,-0.09 322709,0.16277128,-0.03225796,0.00151996,-0.02143256,-0.06576256,0.033 57537,-0.16620425,-0.01141033,0.00930224,0.69028227,-0.00526353,-0.000 39506,-0.00127523,0.02643737,0.01092910,-0.02674003,-0.12296805,0.0193 2260,-0.04179615,0.67628272,0.00240481,0.00522360,-0.00035201,-0.00202 357,0.00386363,0.00389333,0.01661755,-0.06023563,0.02635349,-0.0982250 4,0.16999496,-0.00163888,-0.00037854,0.00386295,-0.06384579,-0.0241915 8,-0.03271109,0.03032177,-0.00050256,-0.33209880,-0.00328472,-0.057466 07,0.68312262,-0.00105338,0.00032781,0.00138731,-0.03619020,-0.0207052 0,-0.00683669,0.03067131,-0.00939350,0.06053413,-0.27451336,0.02736982 ,0.08024614,0.60470162,-0.00033450,-0.00221720,0.00016131,-0.01835689, -0.01219066,0.00041696,0.00740714,0.00111863,0.02462932,0.03933365,-0. 05866088,-0.02070977,-0.19339535,0.23087258,0.00127470,0.00113181,-0.0 0050508,0.00554752,-0.00181182,-0.00136571,0.02527314,-0.00068942,-0.0 3478464,0.13484258,0.00826538,-0.18904067,-0.07912197,-0.08863128,0.54 932156,0.00045539,-0.00003439,0.00013432,-0.00214947,-0.00088287,-0.00 148248,-0.00404265,0.00249647,0.00305841,0.00498289,-0.00140717,0.0265 0465,-0.08872286,0.01260810,-0.02648931,0.54298959,0.00029380,0.001449 96,0.00023843,-0.00246104,-0.00422965,-0.00143938,0.00157202,0.0065467 9,0.00353406,0.00247823,0.00361815,-0.00232741,0.01180287,-0.07486350, 0.01593119,-0.05681870,0.58133026,-0.00034449,-0.00046669,0.00007031,0 .00001729,0.00094420,-0.00032962,-0.00065133,0.00248140,0.00258794,0.0 0671569,0.00034071,-0.01623580,-0.02185964,0.01634515,-0.18777012,0.02 550790,0.02869746,0.46337053,-0.00001413,-0.00007479,-0.00001562,0.000 54242,0.00060860,0.00040730,-0.00052542,0.00030828,-0.00064852,0.00175 961,-0.00178658,0.00192266,-0.00546534,-0.00730074,0.01689591,-0.17598 762,-0.02837773,0.04693295,0.27293686,-0.00007005,-0.00019667,-0.00009 540,0.00190604,0.00134356,0.00054813,-0.00169568,0.00066433,-0.0022808 7,0.00056857,-0.00037528,0.00442380,-0.01273844,-0.00344509,0.00889813 ,-0.07282358,-0.12632888,0.03260614,0.01396665,0.58076722,0.00001627,0 .00019273,-0.00001962,0.00058105,-0.00005461,0.00063832,0.00148162,-0. 00135916,-0.00122114,-0.00336246,0.00291693,-0.00518447,0.03705187,0.0 1877967,-0.01746442,0.05190958,0.01569348,-0.08407900,-0.11947342,0.04 152844,0.13396623,-0.00000112,-0.00002670,-0.00002423,0.00036408,0.000 18880,0.00011889,-0.00029184,0.00015880,-0.00036346,-0.00010494,-0.000 01190,0.00065032,-0.00055610,0.00011497,-0.00058818,-0.00114172,-0.042 26365,-0.00354175,-0.05480147,0.10373339,0.03372455,0.06475847,0.00000 945,0.00004205,0.00006186,-0.00061589,-0.00036741,-0.00026888,0.000399 25,-0.00036930,0.00049341,-0.00002643,-0.00009289,-0.00141990,0.001754 27,0.00087949,0.00101017,-0.00094504,-0.02707457,-0.00196428,0.0547719 3,-0.42742858,-0.07005451,-0.05441799,0.45070329,-0.00004861,-0.000142 23,0.00003399,-0.00102755,-0.00029012,-0.00039965,0.00044001,-0.000576 85,0.00106465,0.00060359,-0.00049679,-0.00136670,0.00078642,0.00291377 ,0.00124224,-0.00201059,0.01709124,0.00184983,0.03009385,-0.09088510,- 0.03603321,-0.02939922,0.06996896,0.04017480,0.00000398,0.00004267,-0. 00001267,0.00059390,0.00034637,0.00000941,-0.00005929,-0.00009510,-0.0 0072959,-0.00062151,-0.00031910,0.00057009,0.00313506,-0.00290176,-0.0 0382809,-0.05038811,0.01470030,0.00126411,-0.00563167,-0.03617548,-0.0 0622685,-0.00538072,-0.00240789,0.00098697,0.05614503,-0.00005627,-0.0 0018792,-0.00004463,0.00060903,0.00040544,0.00033042,0.00000402,-0.000 03198,-0.00104628,-0.00121922,0.00021503,0.00050611,0.00146746,0.00456 412,-0.00082325,0.00808150,-0.24542300,-0.09949069,-0.00918677,-0.0236 1316,-0.00101375,-0.00451464,0.00106055,0.00031782,0.00322838,0.275299 13,0.00012033,0.00050253,0.00000305,-0.00018169,-0.00111217,-0.0002113 2,0.00010529,0.00145824,-0.00014742,-0.00108375,0.00072469,-0.00147651 ,0.00278532,-0.02779141,-0.01986399,-0.00311586,-0.11112513,-0.1016825 0,0.00306597,0.01802885,0.00766047,0.00300747,0.00159477,-0.00014691,- 0.00456794,0.10861507,0.11148808,0.00008278,0.00010001,-0.00000599,-0. 00000317,-0.00002609,0.00022078,0.00029098,-0.00057530,-0.00034234,0.0 0053734,-0.00085525,0.00161848,-0.00246163,0.00403982,-0.00185889,-0.2 2280995,0.10045151,-0.05103004,-0.03551659,-0.00100082,0.00224900,0.00 041205,0.00264614,0.00146720,0.00178231,0.00153043,-0.00019730,0.25527 059,-0.00005438,-0.00000122,-0.00001057,-0.00015764,-0.00006957,-0.000 13636,-0.00018889,-0.00008682,0.00024692,0.00040276,0.00025666,-0.0003 8669,0.00298744,-0.00117513,-0.00070495,0.10550606,-0.11582549,0.02811 486,-0.02440003,0.00920679,-0.00150951,-0.00081194,0.00262192,-0.00077 202,0.02447893,-0.01260982,0.00761510,-0.10692622,0.11600237,0.0001965 4,-0.00008371,0.00001530,-0.00041436,0.00016879,-0.00016286,0.00024703 ,-0.00038924,0.00023267,-0.00245708,0.00002980,0.00102378,-0.02861504, 0.01831748,-0.01160017,-0.04918479,0.02721329,-0.06591419,0.01821072,- 0.00358200,0.00424739,-0.00069549,-0.00152476,0.00037815,0.01263349,-0 .00745232,0.00485469,0.04834620,-0.03386611,0.07297920,0.00040091,-0.0 0066618,-0.00008843,0.00253047,0.00184467,0.00010827,-0.00178682,-0.00 165460,-0.00467189,-0.02192956,0.01258961,-0.00557096,-0.22620803,0.12 592674,-0.06668753,-0.00138659,0.00037106,0.00093724,0.00132635,0.0008 3309,-0.00093649,-0.00000352,-0.00033169,-0.00014010,0.00017046,-0.000 08358,-0.00023825,0.00063787,-0.00033183,-0.00002134,0.24892562,-0.000 30941,0.00013805,-0.00018912,0.00388947,0.00329236,0.00107221,-0.00362 953,-0.00192756,-0.00496491,-0.00635000,0.00318444,0.00793687,0.138780 48,-0.10742549,0.05046150,0.00319405,0.00051671,-0.00096544,-0.0006586 5,0.00038177,-0.00126180,0.00014271,-0.00033140,-0.00007659,-0.0001179 3,0.00064033,0.00065487,0.00007677,0.00121924,0.00074238,-0.13020468,0 .11394989,-0.00019955,0.00005951,-0.00009886,0.00370194,-0.00057528,-0 .00047658,-0.00248961,0.00020581,-0.00299424,0.01255242,-0.01024587,0. 01300715,-0.06320311,0.05011831,-0.08175097,-0.02800391,0.01621431,-0. 00694890,0.00216982,-0.00118469,0.00227544,-0.00016350,-0.00022382,-0. 00004904,0.00033090,-0.00058098,0.00127401,-0.00010580,0.00084726,-0.0 0610672,0.07474933,-0.05100944,0.08568535,-0.00006087,-0.00003384,0.00 011187,0.00187324,0.00197071,0.00058930,0.00237656,0.00016074,0.000730 03,-0.26269972,0.06419920,-0.09878499,-0.02091236,0.01047238,-0.010091 98,-0.00002061,0.00000225,-0.00264680,0.00058871,-0.00022107,0.0002683 1,-0.00014984,-0.00003327,-0.00005592,0.00008420,-0.00016386,-0.000006 35,0.00074058,-0.00055340,0.00126538,-0.00236183,-0.00023264,0.0028038 9,0.28012114,-0.00000565,0.00006779,-0.00009204,0.00207866,0.00742726, 0.00114019,0.00238024,0.00241916,-0.00353156,0.06665107,-0.05878113,0. 04004229,0.00466744,0.00545074,-0.00058549,-0.00209581,-0.00379783,-0. 00038653,-0.00027343,-0.00007307,0.00053584,-0.00005540,0.00019241,0.0 0012938,0.00021568,-0.00013419,-0.00081919,0.00028247,0.00011434,-0.00 014085,0.00241190,0.00516105,0.00160751,-0.07380899,0.04814415,-0.0016 1305,-0.00034668,-0.00000421,0.00204158,0.00056800,-0.00545896,-0.0298 0302,0.00809933,-0.01199692,-0.09742676,0.03523528,-0.10577612,0.01640 680,-0.00630030,0.00979034,0.00228289,-0.00121910,0.00056354,-0.000891 84,-0.00025365,-0.00001094,0.00000496,0.00015835,0.00011670,0.00010561 ,-0.00007069,-0.00014949,-0.00040280,0.00035200,-0.00006291,0.00326162 ,0.00079315,-0.00163623,0.10565738,-0.03726991,0.11395876,0.00113944,- 0.00049357,0.00155396,-0.02063255,0.00963650,0.01416779,-0.25098474,0. 05024441,0.11446955,0.00430339,-0.00012520,-0.00192957,0.00163946,0.00 191845,-0.00077555,0.00008446,0.00002195,-0.00025819,-0.00003215,-0.00 009796,-0.00002457,-0.00001686,0.00006468,0.00005426,-0.00001234,-0.00 000127,0.00001587,0.00000477,0.00000528,0.00003691,-0.00004074,-0.0001 6298,-0.00011630,0.00073838,-0.00128201,-0.00008093,0.26664380,-0.0019 6388,-0.00288526,-0.00025635,0.00558711,0.00501542,-0.00089936,0.05335 286,-0.05061017,-0.03639318,-0.00031273,0.00298015,0.00526629,0.002121 17,0.00729344,-0.00005830,-0.00009086,-0.00006623,0.00002858,0.0001021 0,-0.00012819,-0.00031761,-0.00003109,0.00004898,0.00017203,0.00000842 ,0.00003380,-0.00011502,0.00000654,0.00000771,0.00000596,-0.00035711,- 0.00062574,0.00044109,-0.00135353,-0.00368528,-0.00043143,-0.05899329, 0.03967013,-0.00056700,0.00076726,0.00119077,-0.01475929,0.00524226,0. 01008060,0.11383133,-0.03201403,-0.12737740,0.02846131,-0.00666354,-0. 01367131,-0.00218561,0.00076788,-0.00569680,0.00130025,0.00018644,0.00 077178,0.00034654,0.00041229,-0.00073812,0.00002924,-0.00017049,-0.000 05032,-0.00006515,-0.00010018,-0.00005813,-0.00007211,0.00003917,-0.00 004937,-0.00000172,-0.00018951,0.00013020,-0.00000732,-0.00005310,0.00 098573,-0.12297971,0.03281757,0.13545291,0.00201989,-0.00070199,-0.001 55976,-0.20710576,0.11260032,0.08916909,-0.02411574,0.01359790,0.01003 232,-0.00113155,-0.00228941,0.00396175,0.00197003,0.00152021,-0.000057 33,0.00053946,-0.00035059,-0.00009584,-0.00013590,-0.00018159,0.000000 79,-0.00000633,0.00006713,0.00006965,-0.00008080,0.00000160,-0.0000797 5,-0.00001782,-0.00001850,0.00023997,0.00081260,0.00012219,-0.00060356 ,-0.00002998,-0.00039743,0.00000621,-0.00290973,0.00260551,-0.00328651 ,0.22828479,-0.00162952,0.00346327,0.00143612,0.12516622,-0.09796225,- 0.06192818,-0.00557336,0.00330427,-0.00841563,-0.00346081,-0.00243698, 0.00508798,0.00424131,0.00285313,-0.00095559,-0.00032502,0.00049072,0. 00021061,-0.00010551,-0.00022688,-0.00001299,-0.00001648,0.00001136,0. 00009086,-0.00009857,-0.00010783,0.00010244,-0.00003184,0.00000145,-0. 00016009,0.00011033,0.00070820,0.00068555,-0.00017594,-0.00057216,0.00 012653,0.00004824,0.00516184,-0.00009625,-0.11583592,0.10581941,0.0231 3430,-0.01738521,-0.01131178,0.08728675,-0.06180594,-0.10723801,-0.010 10847,0.00792553,0.01342931,0.00181316,0.00015167,-0.00310559,-0.00347 295,0.00095700,-0.00002896,0.00027118,-0.00002496,-0.00025193,-0.00010 500,-0.00001870,0.00000500,0.00000740,0.00003335,0.00002001,0.00005353 ,0.00004992,-0.00000882,0.00004818,-0.00005458,0.00009691,0.00050116,- 0.00049209,-0.00192318,0.00013748,-0.00036810,0.00012675,-0.00275223,- 0.00107641,-0.00123066,-0.09693366,0.06501866,0.11584556,-0.06804332,- 0.06630164,0.02546973,-0.00009423,0.00176164,-0.00007516,-0.00037443,- 0.00012233,-0.00168583,-0.00038311,-0.00015896,0.00125714,0.00079240,0 .00040477,-0.00017794,0.00002838,0.00003483,0.00000896,-0.00001243,-0. 00002779,0.00000153,-0.00000748,0.00000925,0.00000966,-0.00000708,-0.0 0000009,-0.00000759,-0.00000891,0.00001005,-0.00000296,-0.00008542,-0. 00014873,-0.00006675,-0.00000955,-0.00001688,0.00002622,-0.00021550,0. 00002893,-0.00004411,0.00000453,0.00027532,0.00018368,0.06941622,-0.06 598860,-0.25372952,0.07672489,0.00132012,0.00186525,0.00236909,-0.0010 2008,0.00120419,-0.00101957,0.00000177,0.00016606,0.00101098,0.0004512 6,0.00018582,-0.00033486,-0.00001257,-0.00010556,-0.00000239,0.0000066 4,0.00002045,0.00004256,0.00000912,-0.00002467,-0.00003179,-0.00001118 ,0.00000547,-0.00003067,-0.00000412,-0.00000149,0.00000400,0.00001757, -0.00004505,-0.00002580,-0.00000464,-0.00003162,0.00005355,0.00005505, -0.00044299,0.00015961,0.00000104,-0.00027841,0.00065332,0.07395546,0. 27500327,0.02704091,0.08203627,-0.07575603,0.00745436,0.02946935,-0.01 529510,0.00084480,-0.00045704,0.00043815,0.00038132,-0.00116526,-0.000 28139,-0.00000506,0.00092355,-0.00040985,-0.00009464,-0.00061230,0.000 22173,0.00006964,0.00011723,-0.00013703,0.00000729,-0.00003578,0.00007 363,-0.00000045,0.00008285,-0.00023775,-0.00003432,0.00001821,-0.00001 450,0.00008784,-0.00002011,0.00001366,-0.00001210,0.00007306,0.0000649 4,-0.00017218,0.00087692,0.00006574,0.00021847,-0.00076072,0.00036926, -0.02777920,-0.08766526,0.08430995,-0.15488693,0.11731853,0.05798866,0 .00033370,-0.00197572,0.00221829,0.00061317,-0.00061797,-0.00165069,-0 .00009877,-0.00034606,0.00053669,0.00017652,0.00002878,-0.00011343,0.0 0005905,0.00010381,0.00004291,-0.00000703,-0.00004656,-0.00004764,-0.0 0001817,0.00004357,0.00004016,0.00000604,-0.00000920,-0.00000147,-0.00 000256,0.00000496,0.00000137,-0.00007276,-0.00007492,-0.00007806,0.000 00302,0.00002468,0.00006163,0.00015673,0.00034381,0.00016352,0.0009619 6,0.00038745,-0.00019905,0.00719518,-0.00778738,-0.00496416,0.16316544 ,0.11912532,-0.18049587,-0.06936987,-0.00212828,0.00118267,0.00083643, 0.00047580,0.00055169,0.00049485,-0.00001985,0.00006186,-0.00033622,-0 .00032113,-0.00006487,0.00016830,-0.00001084,-0.00011607,0.00001837,-0 .00000080,0.00000754,-0.00003237,-0.00000682,0.00001212,0.00003201,0.0 0001299,0.00001654,-0.00004321,-0.00000028,0.00000327,0.00000511,0.000 02976,-0.00003474,-0.00000081,0.00000464,0.00001418,-0.00000388,-0.000 42063,0.00001433,-0.00038662,-0.00043611,0.00052850,0.00112391,0.01883 703,-0.01920422,-0.01038067,-0.12988407,0.19220745,0.05713442,-0.06668 758,-0.08275420,0.02368520,-0.02409551,-0.01437861,0.00174900,0.000276 49,0.00153333,-0.00007872,0.00064585,0.00026662,0.00044082,-0.00016184 ,-0.00010359,-0.00017958,0.00007494,0.00005299,0.00002336,0.00006212,0 .00001489,0.00001909,-0.00005207,-0.00004172,0.00000953,-0.00000081,0. 00001464,-0.00000686,0.00001337,-0.00008271,-0.00026810,0.00005287,0.0 0006176,-0.00004984,-0.00002622,-0.00001983,-0.00107863,-0.00013204,0. 00008803,-0.00096988,0.00004964,-0.00603399,-0.00851359,0.00760556,0.0 0429657,-0.06463971,0.07353103,0.09280062,-0.27606456,-0.04396944,-0.0 8528800,0.00248032,0.00087839,0.00100439,0.00038969,-0.00059518,-0.000 03898,0.00014066,-0.00001693,0.00032533,0.00011817,0.00020473,-0.00017 128,-0.00003270,-0.00011606,0.00007075,0.00005752,0.00005655,-0.000046 66,-0.00000439,-0.00002736,0.00000796,-0.00000482,0.00000736,-0.000036 06,0.,0.00000500,-0.00000451,-0.00001441,-0.00000222,0.00001239,0.0000 1291,0.00002168,-0.00000100,0.00037684,-0.00021929,0.00019180,0.000687 51,0.00003500,-0.00052967,-0.00836364,-0.00136096,-0.00241875,-0.01747 279,-0.00514608,-0.00673809,0.29704453,-0.04446985,-0.05704854,-0.0190 8796,0.00141082,-0.00185721,0.00174934,0.00006668,0.00114631,-0.000479 70,-0.00021034,0.00036532,0.00080088,0.00032719,0.00032202,-0.00005059 ,0.00000221,-0.00012107,0.00004258,0.00000257,-0.00001298,-0.00005314, -0.00001048,0.00001735,0.00005279,-0.00000191,0.00000513,-0.00005653,0 .00000212,0.00000537,0.00000533,0.00000270,-0.00004798,-0.00002286,-0. 00003080,-0.00014451,-0.00000112,-0.00022602,-0.00007446,-0.00000908,- 0.00039194,-0.00004586,-0.00007842,-0.02819710,-0.00504657,-0.01093942 ,0.02146695,0.00559683,0.00943649,0.05048009,0.05698686,-0.08280029,-0 .01810871,-0.08056638,-0.03320771,-0.00504032,-0.01209727,0.00204930,- 0.00082209,-0.00682926,-0.00182605,0.00081380,0.00025537,0.00021046,0. 00015188,0.00012180,0.00002584,-0.00000136,0.00004519,0.00007252,0.000 03930,-0.00006362,-0.00001063,-0.00001720,0.00000282,0.00000251,-0.000 00762,-0.00001638,0.00002042,-0.00000232,0.00001779,-0.00002224,-0.000 09646,-0.00004952,-0.00002324,0.00004236,-0.00054832,-0.00004126,-0.00 017895,0.00004238,0.00041706,0.00003759,0.00141721,0.01116935,0.001088 79,0.00422033,0.01111976,0.00384114,0.00440433,0.09290644,0.01828828,0 .08965285,0.00023990,-0.00128578,0.00168433,0.01520130,0.02470108,-0.0 0294632,-0.02325545,-0.00672038,-0.02218174,-0.01028367,-0.00378487,0. 01598442,0.01240160,0.00917376,-0.00175848,-0.00003537,0.00033126,-0.0 0063472,0.00080290,-0.00087950,0.00124598,-0.00104438,0.00115111,0.000 37555,-0.00020406,-0.00009180,0.00005736,0.00021316,0.00008880,0.00019 688,-0.00033117,-0.00189782,-0.00063240,0.00003278,-0.00071628,0.00039 782,-0.00016596,-0.00056774,-0.00028131,-0.00056816,-0.00193807,0.0007 5067,-0.00064735,0.00010396,-0.00125670,-0.00009508,0.00005213,-0.0005 0432,-0.00037050,0.00019965,-0.00137759,0.47913220,-0.00127284,-0.0033 8122,0.00427091,0.05620122,0.03682207,-0.01439211,-0.02838345,-0.00480 530,-0.03541852,-0.01478679,-0.00185526,0.02591373,0.01715565,0.010664 09,-0.00315741,0.00108727,0.00115005,-0.00048708,-0.00112931,-0.001201 40,-0.00131684,0.00027563,-0.00063156,0.00046779,-0.00028788,-0.000213 37,0.00016972,-0.00014626,0.00005683,0.00013924,-0.00118469,-0.0024987 0,-0.00149698,-0.00015872,-0.00082685,0.00027000,-0.00071775,-0.002128 47,-0.00025056,-0.00856222,-0.02107673,0.00471097,-0.00004632,0.000973 13,-0.00044623,0.00042576,-0.00006625,-0.00005958,-0.00006879,0.000143 59,-0.00035079,-0.22640489,0.23826560,0.00311724,0.00939416,-0.0040273 9,-0.04779157,-0.04159040,-0.01232285,0.02927159,-0.00075382,0.0366399 5,0.02057353,0.00002793,-0.04147918,-0.04326385,-0.02722799,-0.0053095 2,-0.00192988,-0.00360394,0.00183076,0.00134142,0.00231224,-0.00028769 ,0.00024898,-0.00068890,-0.00080855,0.00069307,0.00033229,-0.00081306, 0.00004246,-0.00025464,-0.00008632,0.00255742,0.00589178,0.00149374,0. 00069649,0.00230321,-0.00024717,0.00020212,0.00228974,0.00049295,0.001 55737,0.00606662,-0.00093026,0.00108750,-0.00027383,-0.00111132,0.0000 2167,-0.00064770,0.00085298,0.00091535,0.00072125,0.00075962,0.1549920 2,0.01178005,0.66260048,-0.00017264,-0.00140762,0.00083652,0.00630180, 0.00161125,-0.00488223,0.00253453,-0.00168272,-0.00042088,0.00065589,- 0.00200881,-0.00640819,-0.01023754,-0.00526117,-0.00060699,-0.00085771 ,-0.00194326,0.00186653,0.00020653,0.00225382,-0.00085602,0.00125933,- 0.00215592,-0.00082655,0.00012946,0.00019960,-0.00042514,-0.00023058,- 0.00003692,-0.00026624,0.00045417,0.00164808,0.00009792,-0.00010500,0. 00045104,-0.00034170,-0.00106435,-0.00055489,0.00064851,-0.00150984,-0 .00245329,0.00067418,0.00009327,0.00024237,0.00078655,0.00003184,-0.00 090616,0.00119255,-0.00011848,0.00039152,0.00021695,-0.13700097,0.0598 3083,0.00834819,0.38810401,0.00041365,0.00204650,-0.00057247,-0.007237 19,-0.02305492,0.00511445,-0.00162043,-0.00146238,0.00141670,0.0011533 9,0.00152269,0.00070103,0.00404721,0.00080308,0.00008767,0.00020000,0. 00149181,-0.00176249,-0.00003547,-0.00177967,0.00143035,-0.00092757,0. 00217933,0.00043867,-0.00006597,-0.00014349,0.00043044,0.00025516,-0.0 0000736,0.00024663,-0.00012222,-0.00069609,-0.00004349,0.00019130,-0.0 0020373,0.00031293,0.00045521,0.00010204,-0.00005702,0.00006112,0.0013 0535,-0.00023472,-0.00003324,-0.00014060,-0.00131542,0.00027402,0.0006 0798,-0.00007790,-0.00003189,-0.00028967,0.00009985,0.07415761,-0.1200 8131,-0.03508409,-0.18848990,0.39586465,-0.00106083,0.00275959,-0.0000 7785,-0.00283992,-0.00559837,0.00542809,0.00110123,-0.00003710,0.00148 098,-0.00005139,-0.00010658,-0.00102647,-0.00232275,-0.00185963,-0.003 00935,-0.00033596,-0.00076573,0.00030063,-0.00046258,0.00203521,0.0005 5803,0.00166648,-0.00259730,-0.00214091,-0.00011780,0.00022246,0.00008 499,-0.00028182,-0.00016689,-0.00029589,0.00035470,0.00094423,0.000314 39,-0.00037077,-0.00032384,-0.00039394,0.00099870,0.00030523,0.0000645 1,0.00089344,0.00064246,-0.00138425,0.00019207,-0.00140420,-0.00159321 ,0.00219673,0.00258497,-0.00269929,-0.00053147,0.00029030,-0.00043830, 0.00414265,-0.00898167,-0.08937394,-0.19503228,0.22327917,0.92361513,0 .00004892,0.00002580,-0.00020682,-0.00215243,0.00014806,0.00040557,0.0 0153437,-0.00030019,0.00126295,0.00112912,-0.00029307,-0.00188529,-0.0 0242575,-0.00055588,0.00018667,-0.00047075,-0.00012673,-0.00030473,0.0 0040347,0.00014640,0.00077390,0.00035300,0.00028209,-0.00068418,-0.000 09847,-0.00000963,0.00010796,0.00014293,0.00004788,0.00015613,0.000692 88,0.00033170,0.00030878,0.00050201,0.00032168,0.00045842,0.00034768,0 .00027685,-0.00038134,0.00065326,0.00032315,-0.00040381,0.00006665,0.0 0011808,-0.00002002,-0.00007044,0.00015349,-0.00016194,0.00011216,-0.0 0006217,0.00007828,-0.01879079,0.02702490,-0.01286761,-0.12287524,0.06 045709,-0.01776657,0.25123780,0.00012584,-0.00025779,-0.00014618,0.001 63781,0.00240161,-0.00067092,-0.00073902,0.00101149,-0.00049243,-0.000 42610,0.00051987,0.00002207,0.00163254,0.00237727,0.00105372,-0.000037 83,-0.00099767,0.00042201,-0.00065163,0.00130377,-0.00046955,0.0013110 0,-0.00129747,-0.00023058,-0.00007420,0.00014300,-0.00026584,-0.000215 38,0.00001126,-0.00014116,-0.00003151,0.00009506,-0.00009978,-0.000125 85,-0.00015271,0.00006728,-0.00013548,-0.00018575,-0.00003099,-0.00000 543,0.00014258,0.00008976,-0.00011536,0.00005858,0.00014000,-0.0001816 2,-0.00002708,0.00012516,-0.00003297,0.00006555,-0.00015952,0.03082039 ,-0.01123397,0.02345320,0.06042951,-0.11184488,0.01284852,-0.17169988, 0.19983812,0.00116546,0.00019068,-0.00140150,-0.00647353,-0.00429563,0 .00126985,-0.00121611,-0.00110813,0.00110200,0.00123675,0.00088623,0.0 0147702,0.00585604,0.00351892,0.00180043,0.00195214,0.00244021,-0.0023 9335,-0.00012188,-0.00560505,-0.00042687,-0.00334085,0.00645149,0.0042 7758,-0.00003050,-0.00046393,0.00019942,0.00028971,0.00019290,0.000502 19,-0.00046115,-0.00133676,-0.00018362,0.00013493,-0.00013169,0.000100 83,-0.00019930,-0.00001139,0.00022459,0.00057840,0.00143443,0.00003443 ,-0.00023591,0.00057659,0.00028740,-0.00127168,-0.00070286,0.00083916, 0.00036015,-0.00030577,0.00026157,-0.01336994,0.02106148,-0.01184652,- 0.02401012,0.01909288,-0.06824473,-0.02359730,-0.00250271,0.37200497,0 .00049121,-0.00041533,-0.00056576,-0.01283653,-0.00805060,-0.00029405, 0.00086058,-0.00381972,0.00653285,0.00217400,-0.00166069,0.00118456,0. 00391105,0.00125839,0.00262008,0.00021410,-0.00394779,0.00106663,-0.00 071045,0.00370222,-0.00113943,0.00246102,-0.00350135,0.00032039,0.0002 2253,0.00078258,-0.00103543,-0.00054206,-0.00025050,-0.00074364,-0.001 26635,-0.00188724,-0.00064645,-0.00110359,-0.00041841,-0.00067198,-0.0 0005073,0.00044134,0.00035061,0.00059921,0.00197550,0.00028254,-0.0000 6383,0.00014666,0.00037886,-0.00046134,-0.00025259,0.00035045,0.000159 49,0.00006137,0.00028932,0.00151020,0.01567689,-0.03121972,0.03421208, -0.03851105,0.03255551,-0.13642709,0.06488534,0.03485221,0.37443055,-0 .00035543,0.00050251,0.00063862,0.00520440,0.00132000,0.00111805,0.001 21119,0.00213594,-0.00092840,-0.00160286,-0.00140110,-0.00196642,-0.01 020424,-0.02119686,-0.00650082,0.00087917,0.00457725,-0.00387505,0.001 22385,-0.00686114,0.00171303,-0.00366497,0.00741103,0.00091745,-0.0002 2325,-0.00090218,0.00182068,0.00060240,0.00018983,0.00051439,0.0006525 9,0.00225578,0.00068499,0.00063543,0.00016774,0.00006604,0.00014861,-0 .00007242,-0.00032807,-0.00032379,-0.00066698,-0.00009615,0.00007137,- 0.00005262,-0.00036948,0.00034666,0.00022402,-0.00028832,-0.00023318,- 0.00011663,-0.00012859,0.00344482,-0.00997912,0.01669810,-0.03566569,0 .02408400,-0.01911108,0.06632262,-0.11520565,-0.02286859,-0.18529713,0 .42621150,-0.00051567,0.00018935,0.00051921,0.00110876,0.00161267,-0.0 0361588,0.00000153,-0.00036728,-0.00063159,-0.00123161,-0.00011550,0.0 0134230,0.00370369,0.00500822,0.00368148,-0.00446367,-0.01109949,0.003 93993,-0.00025333,0.01363246,0.00081342,0.00729488,-0.01393654,-0.0146 2490,0.00034167,0.00199055,-0.00188926,-0.00111070,-0.00062200,-0.0017 0492,-0.00120816,-0.00078165,-0.00125768,-0.00074505,-0.00006314,0.000 30091,0.00036694,0.00044579,-0.00048573,-0.00032599,-0.00085775,0.0002 7773,0.00023315,-0.00031503,-0.00008654,0.00056755,0.00034756,-0.00055 350,0.00002476,0.00020225,0.00001854,-0.01934838,0.01780248,-0.0248216 0,-0.02066686,0.02185498,-0.10414172,0.03061359,-0.01971507,-0.0938207 2,0.11034602,-0.23951176,0.91063702,0.00001840,0.00045061,-0.00004131, 0.00305684,0.00143705,0.00015844,-0.00071262,0.00087268,-0.00227223,-0 .00116361,-0.00015839,0.00051465,0.00068189,-0.00063859,-0.00114100,-0 .00233311,0.00122374,0.00010454,0.00161878,0.00168271,0.00235667,-0.00 570289,0.00158073,-0.00115499,0.00062644,-0.00021758,0.00025155,0.0012 6187,0.00018271,0.00043753,0.00020379,0.00017350,0.00024537,0.00048109 ,0.00015961,0.00018600,0.00000143,-0.00014722,-0.00008605,-0.00019595, -0.00052418,-0.00003573,0.00001859,-0.00002391,-0.00019266,0.00006069, 0.00003184,-0.00005647,0.00000603,-0.00004863,-0.00002924,-0.00273843, 0.00196205,0.00371498,-0.00510708,0.00874004,-0.00399931,0.02381439,-0 .01424448,0.02620392,-0.11544439,0.06919557,-0.11921211,0.09115897,-0. 00004111,-0.00034826,-0.00003321,-0.00173558,-0.00028405,-0.00040128,0 .00034807,-0.00069022,0.00131508,0.00109501,-0.00025145,-0.00062722,0. 00228047,0.00129337,0.00215147,0.00157266,0.00082417,0.00062224,0.0024 6041,-0.00440766,-0.00462787,-0.00012829,-0.00626019,0.00158949,-0.000 16166,-0.00005718,-0.00012548,-0.00020672,-0.00017588,0.00002826,-0.00 033924,-0.00067537,-0.00016337,-0.00013843,0.00002546,-0.00002857,-0.0 0004291,0.00011538,0.00012760,0.00007853,0.00024329,-0.00003291,-0.000 00879,-0.00003323,0.00019985,-0.00001816,-0.00003291,0.00005356,0.0000 4089,0.00008268,0.00000923,0.00692498,-0.00132918,-0.00103990,0.006965 41,-0.00128741,0.00062550,-0.01012899,0.02424150,-0.00633799,0.0662753 1,-0.18184518,0.22503815,-0.08346315,0.17702068,0.00035576,0.00056833, -0.00040984,0.00425685,0.00138514,0.00169650,-0.00236080,0.00145151,-0 .00387992,-0.00162404,0.00023026,0.00265084,-0.00207716,-0.00433264,-0 .00454140,0.00477724,0.00766543,-0.00529817,0.00170632,-0.01560669,-0. 00038211,-0.00550961,0.00943437,0.00541549,-0.00071788,-0.00160120,0.0 0172494,0.00058723,0.00049346,0.00113410,0.00100601,0.00119846,0.00081 137,0.00053786,-0.00011819,-0.00009397,-0.00019029,-0.00047182,0.00016 233,-0.00024277,-0.00031226,0.00003624,-0.00012527,0.00016733,-0.00023 504,-0.00031709,-0.00015544,0.00024303,0.00000858,-0.00022333,-0.00002 885,-0.00591738,0.00168945,0.00603113,0.02002545,-0.01491313,0.0206472 9,0.00528082,0.01269212,-0.10050774,-0.11888082,0.22355730,-0.60406816 ,0.11940727,-0.25358633,0.71484098,-0.00041071,-0.00068449,0.00003020, 0.01134943,0.00950094,0.00275209,-0.01014792,-0.00142844,-0.01519556,- 0.01953457,-0.00786815,0.02108164,0.01636468,0.01843067,0.00667070,0.0 0259026,0.00370036,-0.00326397,-0.00305467,-0.00351150,-0.00192822,0.0 0049086,0.00032470,0.00132393,-0.00049517,-0.00037882,0.00126029,-0.00 016355,-0.00001756,0.00041516,-0.00136453,-0.00282569,-0.00113269,-0.0 0027168,-0.00070189,0.00023423,-0.00003607,-0.00074192,-0.00039555,-0. 00004641,-0.00164188,0.00014344,-0.00004187,-0.00003302,0.00003647,0.0 0016102,0.00022763,-0.00029913,0.00007078,-0.00017216,0.00011485,-0.10 126252,0.01569929,0.02815107,-0.00348097,0.00310927,0.02107511,-0.0225 1027,0.03274098,0.01632004,-0.14009244,0.08020858,-0.00406971,0.008005 03,0.01118487,-0.01420942,0.48787681,0.00002409,-0.00186493,0.00036614 ,0.00910961,0.00658021,0.00586320,-0.01243234,0.00011454,-0.01840308,- 0.01992803,-0.00700833,0.02982744,0.04434805,0.02252344,0.01533003,0.0 0081799,-0.00136726,-0.00280226,-0.00019852,0.00180358,-0.00014942,0.0 0009322,-0.00118692,-0.00103409,-0.00024487,0.00100724,0.00011451,-0.0 0009969,0.00024361,-0.00005959,-0.00838437,-0.01813090,-0.00582045,-0. 00074354,-0.00181578,-0.00005244,-0.00006343,-0.00042242,-0.00022792,- 0.00059934,-0.00156878,0.00149134,-0.00061312,-0.00009639,0.00031961,- 0.00024510,-0.00002203,-0.00011493,-0.00030166,-0.00020656,-0.00020974 ,0.01769539,-0.06983791,0.04018579,0.01286304,-0.00755924,-0.01423578, 0.02961790,-0.01017140,-0.02113894,0.06869529,-0.12842644,0.01415652,0 .01607276,-0.00638043,0.02890221,-0.23531544,0.27237639,0.00001365,0.0 0007014,0.00010753,0.04710925,0.03508695,-0.00233145,-0.02440996,0.005 06534,-0.04140531,-0.02701385,-0.00412383,0.03927744,0.04731864,0.0347 6653,-0.00419508,0.00072680,-0.00124819,-0.00580270,-0.00276610,-0.004 40282,-0.00177657,-0.00122283,0.00165614,0.00057166,-0.00099690,0.0001 4697,-0.00012845,0.00007638,0.00026125,0.00059138,-0.00287991,-0.00841 341,-0.00199693,-0.00020657,-0.00247454,0.00027677,-0.00069450,-0.0021 8033,-0.00044390,-0.00244871,-0.00640069,0.00102017,-0.00078072,-0.000 19565,-0.00046380,-0.00003265,0.00036895,-0.00020739,-0.00040642,-0.00 045595,-0.00058233,-0.00818765,-0.02551790,-0.32937905,0.03011402,-0.0 1321393,-0.02465205,0.01536158,-0.02217552,-0.00905320,-0.00561897,0.0 3839719,-0.09134301,-0.02995875,0.03454131,-0.02280795,-0.18418773,-0. 03842236,0.65543417,0.00005038,0.00006325,0.00004039,-0.00210065,-0.00 143282,-0.00029442,0.00108730,-0.00031321,0.00265124,0.00189028,-0.000 16867,-0.00268855,-0.00827618,-0.00363108,-0.00017296,-0.00166994,-0.0 0129314,0.00056513,0.00159374,0.00092732,0.00188137,-0.00064445,0.0009 4438,-0.00112207,0.00011768,0.00007705,-0.00003567,0.00030265,0.000046 86,-0.00003815,0.00073115,0.00035972,0.00050038,0.00009239,0.00012053, -0.00003110,0.00006424,0.00008321,-0.00003563,0.00014561,0.00015938,0. 00001873,0.00003636,0.00001248,-0.00004615,0.00000505,-0.00002034,-0.0 0001001,0.00000416,0.00002109,-0.00000980,0.00865095,-0.00127217,-0.00 678608,-0.00003151,0.00391978,-0.00381520,-0.00064866,0.00343942,0.001 36755,-0.00840056,-0.00299031,0.01305716,0.00109197,-0.00003836,-0.002 31679,-0.23054441,0.07897798,0.14621075,0.23661194,0.00000931,-0.00027 896,0.00000069,-0.00446127,-0.00247180,0.00018406,0.00218901,-0.000890 43,0.00464545,0.00259272,-0.00017125,-0.00469118,-0.01246814,-0.007117 97,0.00042179,-0.00077292,-0.00044801,0.00049037,0.00062075,-0.0001359 7,0.00025734,0.00058629,0.00052639,0.00032021,0.00001016,-0.00007491,0 .00005050,0.00018223,0.00001424,0.00003473,-0.00142231,0.00009519,0.00 051499,0.00009177,0.00059564,-0.00002449,0.00008304,0.00014233,0.00002 977,0.00029234,0.00037976,-0.00001009,0.00007887,0.00002561,0.00012837 ,0.00000860,-0.00002833,0.00000656,0.00006029,0.00007671,0.00006464,-0 .00245162,0.00516234,-0.00415017,0.00339223,0.00215995,0.00194120,0.00 435919,-0.00239053,-0.00105575,0.01347999,-0.00352121,-0.01377390,-0.0 0223223,0.00032049,-0.00095943,0.07267588,-0.04975959,-0.02912495,-0.0 7513845,0.06012782,0.00009069,0.00025648,-0.00004112,-0.00120758,-0.00 130635,-0.00049192,0.00027954,-0.00050275,0.00130128,0.00062686,0.0001 8247,-0.00133754,-0.00238005,-0.00166702,0.00104223,-0.00136746,-0.000 96272,0.00096020,0.00130316,0.00026068,-0.00148247,-0.00112344,0.00080 435,-0.00096821,0.00020654,0.00012820,-0.00008252,0.00042157,0.0001976 3,-0.00012563,-0.00042752,0.00010921,0.00039295,-0.00004984,0.00022216 ,0.00004967,0.00001648,0.00004479,-0.00003452,0.00013024,0.00025066,-0 .00003086,0.00001201,0.00000758,-0.00008198,-0.00004230,-0.00004568,0. 00003590,0.00001516,0.00000075,-0.00001243,0.02204541,-0.00853248,-0.0 0864657,-0.00112757,0.00398191,-0.00654223,-0.00207751,0.00406938,0.00 325431,-0.00935977,-0.00182551,0.00907338,0.00106266,0.00008483,-0.001 00731,0.14282550,-0.03830250,-0.15547624,-0.15010593,0.04502612,0.1594 2900,-0.00065600,0.00048092,0.00029081,-0.00017386,-0.00082018,0.00186 843,-0.00144818,0.00007628,-0.00071722,-0.00072196,0.00040924,0.002436 52,0.00281009,0.00097586,-0.00006205,0.00010913,0.00068531,-0.00040635 ,0.00009003,-0.00034219,0.00049727,-0.00025087,0.00039762,-0.00007896, -0.00005995,-0.00006756,0.00022489,0.00007481,-0.00000397,0.00004042,- 0.00017366,-0.00045830,-0.00004342,-0.00000289,-0.00018419,0.00008347, 0.00058939,0.00026104,-0.00025266,0.00033204,0.00035822,-0.00029430,0. 00022118,-0.00028227,-0.00035868,0.00031169,0.00062541,-0.00104475,0.0 0031794,-0.00035102,-0.00008510,0.00481915,0.01558895,0.03227797,-0.14 264280,0.08258433,0.17795010,0.02622340,-0.01175610,-0.01450022,-0.003 02621,0.00698859,0.00117980,0.00085541,-0.00134091,-0.00320243,-0.0031 3803,0.00311503,-0.00331588,0.00033646,-0.00070349,0.00117200,0.114027 22,-0.00050521,-0.00112805,0.00006295,0.00210055,0.00268155,-0.0014803 7,0.00062438,-0.00064128,0.00031990,-0.00002560,-0.00034000,-0.0005591 5,-0.00096926,0.00002836,-0.00006280,0.00005555,-0.00045344,0.00054729 ,-0.00008707,0.00026620,-0.00075891,0.00015130,-0.00042500,0.00021567, 0.00004429,0.00002670,-0.00019829,-0.00008090,0.00002171,-0.00005876,0 .00000937,0.00018358,0.00004199,-0.00005709,0.00012017,-0.00010393,-0. 00004268,0.00005598,-0.00004507,-0.00012890,-0.00033058,0.00002880,-0. 00003489,-0.00033696,-0.00002298,0.00030722,-0.00100178,-0.00028380,-0 .00001399,0.00008050,-0.00003765,0.01283330,-0.00143631,-0.03140933,0. 07956049,-0.16067071,-0.20665262,-0.01080259,0.02448025,0.01041020,0.0 0738649,-0.00145759,-0.00007570,-0.00152000,0.00046432,0.00174770,0.00 641635,-0.00220509,0.00024420,-0.00140198,-0.00014507,-0.00206107,-0.0 9401024,0.14204348,0.00076889,-0.00087611,0.00004107,0.00093025,0.0045 2473,-0.00567384,0.00174016,-0.00093900,0.00209074,0.00164346,-0.00024 592,-0.00286142,-0.00250283,-0.00062080,0.00096199,0.00023753,-0.00022 649,0.00015223,0.00009725,-0.00093019,-0.00085614,-0.00070057,0.001197 14,0.00124796,0.00011357,-0.00005719,-0.00026430,0.00005118,0.00007574 ,0.00011567,0.00014357,0.00012699,0.00006541,0.00015059,0.00036775,0.0 0008812,-0.00062060,-0.00005057,0.00003335,-0.00067272,-0.00085528,0.0 0078040,-0.00005328,0.00096259,0.00131311,-0.00151294,-0.00116535,0.00 144743,0.00043098,-0.00012095,0.00035688,0.01639624,-0.02491716,-0.020 85761,0.18189621,-0.21254072,-0.65463129,0.00367069,-0.00413543,-0.102 84538,-0.02233175,0.01522250,0.01898423,0.00459006,-0.00168156,-0.0115 2786,0.00541463,-0.00339709,0.00473757,0.00025544,-0.00061529,-0.00042 959,-0.19242992,0.23038025,0.76790830,-0.00030672,0.00072783,-0.000481 04,-0.00963529,-0.00551338,-0.00120538,0.00251725,-0.00061263,0.002874 46,0.00112463,-0.00008239,-0.00307985,-0.00235111,-0.00144248,0.000391 67,-0.00000357,-0.00007460,-0.00006282,-0.00003204,0.00003547,0.000001 99,0.00002827,0.00001654,-0.00003086,0.00002689,0.00001128,0.00000993, 0.00000214,-0.00001494,0.00001988,0.00013911,0.00024206,0.00001200,0.0 0008089,0.00016969,0.00004936,0.00007172,0.00011467,0.00007796,0.00084 309,0.00073027,-0.00047151,0.00048540,0.00008717,0.00004859,-0.0000552 4,-0.00002205,-0.00000478,0.00046758,-0.00026256,0.00074010,-0.2262102 6,0.07349363,-0.14595174,-0.00854821,-0.00294425,-0.01413810,-0.000792 15,0.00345002,-0.00148880,-0.00082044,0.00342499,0.00431173,0.00043646 ,-0.00143428,-0.00025766,0.00968692,-0.00226089,0.00819702,-0.00049593 ,-0.00106226,-0.00093886,0.00117645,0.00019111,0.00229393,0.23216417,- 0.00030039,0.00049200,-0.00104095,-0.01607514,-0.01014619,-0.00169953, 0.00372687,-0.00110537,0.00552737,0.00245999,-0.00036224,-0.00597675,- 0.00556716,-0.00287194,-0.00054458,-0.00024343,-0.00077765,0.00029095, 0.00019526,0.00044942,-0.00009834,0.00012268,-0.00021633,-0.00018197,0 .00009859,0.00007656,-0.00019945,-0.00000673,-0.00002384,0.00000322,0. 00031463,0.00061736,0.00007230,0.00010719,0.00031875,0.00000375,0.0001 2376,0.00068581,0.00007257,-0.00072472,0.00086031,-0.00055596,0.000357 72,0.00006207,-0.00019460,0.00010198,0.00006514,0.00004695,0.00034605, 0.00011782,0.00068446,0.06506053,-0.04065481,0.02526836,0.01272716,-0. 00294592,0.01336193,0.00402225,-0.00292502,0.00160917,0.00324504,0.002 62554,-0.00104616,-0.00054723,-0.00057274,0.00109739,0.00110142,0.0033 8138,0.00774511,-0.00145192,-0.00219245,-0.00042112,-0.00222638,0.0001 1904,0.00051739,-0.06696803,0.05492332,0.00106823,0.00076194,0.0002789 2,0.00213103,0.00171720,0.00075161,-0.00067445,-0.00020858,-0.00117981 ,-0.00019883,0.00028354,0.00136697,0.00111908,0.00152673,-0.00052175,- 0.00003059,-0.00032428,-0.00001133,0.00007887,-0.00005986,-0.00001580, -0.00009579,0.00009006,0.00016061,-0.00002719,0.00003084,-0.00012750,0 .00001018,0.00001877,0.00001698,-0.00008336,-0.00018722,-0.00005298,-0 .00003276,-0.00007934,-0.00002402,0.00003123,-0.00012122,0.00005040,0. 00000171,-0.00048472,0.00001934,-0.00010270,-0.00012740,0.00002907,-0. 00008808,-0.00008196,-0.00007747,-0.00006313,0.00029459,-0.00034402,-0 .13987240,0.03704951,-0.15835301,0.00916720,0.00132771,0.00815139,0.00 169180,-0.00374754,0.00308787,0.00137770,-0.00355011,-0.00654296,-0.00 105378,0.00229915,-0.00060590,-0.02316737,0.00781379,-0.00997128,0.000 96037,0.00028847,0.00125221,-0.00122975,-0.00018852,-0.00037705,0.1490 8278,-0.04434152,0.16303951\\0.00000201,0.00001887,-0.00000773,-0.0000 0636,-0.00000504,-0.00000135,0.00000984,0.00000352,0.00000412,0.000008 53,-0.00001054,-0.00000577,-0.00000900,0.00004909,0.00001391,-0.000016 88,-0.00000022,0.00000880,-0.00001135,-0.00000686,-0.00001817,0.000001 64,-0.00001108,0.00001590,0.00000642,-0.00000202,0.00000331,-0.0000005 9,-0.00000326,-0.00000565,0.00000105,-0.00000603,-0.00001352,-0.000003 43,-0.00000936,-0.00000035,0.00000226,0.00000694,0.00000368,-0.0000014 8,0.00000050,0.00000007,0.00000692,-0.00000209,0.00000145,0.00000030,- 0.00000294,0.00000012,0.00000175,-0.00000008,0.00000171,0.00000902,-0. 00000691,-0.00000692,-0.00003299,0.00003615,-0.00009639,0.00000310,-0. 00000191,0.00009133,0.00003787,-0.00002015,-0.00006288,-0.00000559,-0. 00000198,0.00002688,-0.00002518,-0.00004187,0.00001423,0.00001811,0.00 001599,0.00001434,0.00000137,-0.00000185,0.00002419,0.00000268,0.00000 313,-0.00000530\\\@ The archive entry for this job was punched. A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 1 hours 3 minutes 6.1 seconds. Elapsed time: 0 days 0 hours 5 minutes 16.2 seconds. File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 20:52:01 2020.