Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556231/Gau-23585.inp" -scrdir="/scratch/webmo-13362/556231/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23586. 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 1.47203 B2 1.41299 B3 1.38374 B4 1.41299 B5 1.47203 B6 1.40693 B7 1.08825 B8 1.09 B9 1.09 B10 1.08722 B11 1.08684 B12 1.08684 B13 1.08722 B14 1.09 B15 1.09 B16 1.09 B17 3.00333 B18 1.48013 B19 1.39917 B20 1.39917 B21 1.20259 B22 1.48013 B23 1.08213 B24 1.20259 B25 1.08213 A1 123.47433 A2 122.51972 A3 122.51974 A4 123.4744 A5 118.99303 A6 119.264 A7 109.47122 A8 109.47122 A9 113.26308 A10 118.73825 A11 118.29714 A12 116.29818 A13 109.47124 A14 109.47119 A15 109.47121 A16 43.74352 A17 88.53954 A18 107.65998 A19 109.1205 A20 121.4168 A21 107.65994 A22 119.06378 A23 121.41681 A24 119.06382 D1 -178.81331 D2 0.00001 D3 178.81331 D4 150.98598 D5 0.3162 D6 120.3162 D7 -119.6838 D8 1.39719 D9 6.60314 D10 -172.24288 D11 32.43436 D12 74.02178 D13 -165.9782 D14 -45.97826 D15 117.60885 D16 -113.45481 D17 132.61377 D18 12.0246 D19 168.17959 D20 -12.02458 D21 156.3907 D22 -168.1795 D23 -156.39063 5 tetrahedral angles replaced. Add virtual bond connecting atoms C18 and C2 Dist= 4.14D+00. Add virtual bond connecting atoms C23 and C5 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.472 estimate D2E/DX2 ! ! R2 R(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.413 estimate D2E/DX2 ! ! R6 R(2,14) 1.0872 estimate D2E/DX2 ! ! R7 R(2,18) 2.1907 estimate D2E/DX2 ! ! R8 R(3,4) 1.3837 estimate D2E/DX2 ! ! R9 R(3,13) 1.0868 estimate D2E/DX2 ! ! R10 R(4,5) 1.413 estimate D2E/DX2 ! ! R11 R(4,12) 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.472 estimate D2E/DX2 ! ! R13 R(5,11) 1.0872 estimate D2E/DX2 ! ! R14 R(5,23) 2.1907 estimate D2E/DX2 ! ! R15 R(6,7) 1.4069 estimate D2E/DX2 ! ! R16 R(6,9) 1.09 estimate D2E/DX2 ! ! R17 R(6,10) 1.09 estimate D2E/DX2 ! ! R18 R(7,8) 1.0883 estimate D2E/DX2 ! ! R19 R(18,19) 1.4801 estimate D2E/DX2 ! ! R20 R(18,23) 1.4118 estimate D2E/DX2 ! ! R21 R(18,26) 1.0821 estimate D2E/DX2 ! ! R22 R(19,20) 1.3992 estimate D2E/DX2 ! ! R23 R(19,25) 1.2026 estimate D2E/DX2 ! ! R24 R(20,21) 1.3992 estimate D2E/DX2 ! ! R25 R(21,22) 1.2026 estimate D2E/DX2 ! ! R26 R(21,23) 1.4801 estimate D2E/DX2 ! ! R27 R(23,24) 1.0821 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4713 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.4743 estimate D2E/DX2 ! ! A8 A(1,2,14) 113.2631 estimate D2E/DX2 ! ! A9 A(1,2,18) 108.5715 estimate D2E/DX2 ! ! A10 A(3,2,14) 116.2982 estimate D2E/DX2 ! ! A11 A(3,2,18) 100.9976 estimate D2E/DX2 ! ! A12 A(14,2,18) 85.2269 estimate D2E/DX2 ! ! A13 A(2,3,4) 122.5197 estimate D2E/DX2 ! ! A14 A(2,3,13) 118.7382 estimate D2E/DX2 ! ! A15 A(4,3,13) 118.2971 estimate D2E/DX2 ! ! A16 A(3,4,5) 122.5197 estimate D2E/DX2 ! ! A17 A(3,4,12) 118.2971 estimate D2E/DX2 ! ! A18 A(5,4,12) 118.7383 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.4744 estimate D2E/DX2 ! ! A20 A(4,5,11) 116.2981 estimate D2E/DX2 ! ! A21 A(4,5,23) 100.9976 estimate D2E/DX2 ! ! A22 A(6,5,11) 113.2631 estimate D2E/DX2 ! ! A23 A(6,5,23) 108.5716 estimate D2E/DX2 ! ! A24 A(11,5,23) 85.2268 estimate D2E/DX2 ! ! A25 A(5,6,7) 118.993 estimate D2E/DX2 ! ! A26 A(5,6,9) 104.5225 estimate D2E/DX2 ! ! A27 A(5,6,10) 104.5225 estimate D2E/DX2 ! ! A28 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A29 A(7,6,10) 109.4712 estimate D2E/DX2 ! ! A30 A(9,6,10) 109.4712 estimate D2E/DX2 ! ! A31 A(6,7,8) 119.264 estimate D2E/DX2 ! ! A32 A(2,18,19) 99.3403 estimate D2E/DX2 ! ! A33 A(2,18,23) 109.8976 estimate D2E/DX2 ! ! A34 A(2,18,26) 91.1514 estimate D2E/DX2 ! ! A35 A(19,18,23) 107.0518 estimate D2E/DX2 ! ! A36 A(19,18,26) 119.0638 estimate D2E/DX2 ! ! A37 A(23,18,26) 125.088 estimate D2E/DX2 ! ! A38 A(18,19,20) 107.66 estimate D2E/DX2 ! ! A39 A(18,19,25) 130.9228 estimate D2E/DX2 ! ! A40 A(20,19,25) 121.4168 estimate D2E/DX2 ! ! A41 A(19,20,21) 109.1205 estimate D2E/DX2 ! ! A42 A(20,21,22) 121.4168 estimate D2E/DX2 ! ! A43 A(20,21,23) 107.6599 estimate D2E/DX2 ! ! A44 A(22,21,23) 130.9229 estimate D2E/DX2 ! ! A45 A(5,23,18) 109.8976 estimate D2E/DX2 ! ! A46 A(5,23,21) 99.3402 estimate D2E/DX2 ! ! A47 A(5,23,24) 91.1513 estimate D2E/DX2 ! ! A48 A(18,23,21) 107.0518 estimate D2E/DX2 ! ! A49 A(18,23,24) 125.088 estimate D2E/DX2 ! ! A50 A(21,23,24) 119.0638 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 74.0218 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -136.3895 estimate D2E/DX2 ! ! D3 D(15,1,2,18) -43.5871 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -165.9782 estimate D2E/DX2 ! ! D5 D(16,1,2,14) -16.3894 estimate D2E/DX2 ! ! D6 D(16,1,2,18) 76.4129 estimate D2E/DX2 ! ! D7 D(17,1,2,3) -45.9783 estimate D2E/DX2 ! ! D8 D(17,1,2,14) 103.6105 estimate D2E/DX2 ! ! D9 D(17,1,2,18) -163.5871 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -178.8133 estimate D2E/DX2 ! ! D11 D(1,2,3,13) -6.6031 estimate D2E/DX2 ! ! D12 D(14,2,3,4) 32.4344 estimate D2E/DX2 ! ! D13 D(14,2,3,13) -155.3555 estimate D2E/DX2 ! ! D14 D(18,2,3,4) -57.6508 estimate D2E/DX2 ! ! D15 D(18,2,3,13) 114.5594 estimate D2E/DX2 ! ! D16 D(1,2,18,19) 68.3412 estimate D2E/DX2 ! ! D17 D(1,2,18,23) -179.5989 estimate D2E/DX2 ! ! D18 D(1,2,18,26) -51.3757 estimate D2E/DX2 ! ! D19 D(3,2,18,19) -62.8096 estimate D2E/DX2 ! ! D20 D(3,2,18,23) 49.2503 estimate D2E/DX2 ! ! D21 D(3,2,18,26) 177.4735 estimate D2E/DX2 ! ! D22 D(14,2,18,19) -178.7015 estimate D2E/DX2 ! ! D23 D(14,2,18,23) -66.6416 estimate D2E/DX2 ! ! D24 D(14,2,18,26) 61.5815 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,12) 172.2429 estimate D2E/DX2 ! ! D27 D(13,3,4,5) -172.2429 estimate D2E/DX2 ! ! D28 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 178.8133 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -32.4343 estimate D2E/DX2 ! ! D31 D(3,4,5,23) 57.6508 estimate D2E/DX2 ! ! D32 D(12,4,5,6) 6.6031 estimate D2E/DX2 ! ! D33 D(12,4,5,11) 155.3555 estimate D2E/DX2 ! ! D34 D(12,4,5,23) -114.5594 estimate D2E/DX2 ! ! D35 D(4,5,6,7) 150.986 estimate D2E/DX2 ! ! D36 D(4,5,6,9) 28.4917 estimate D2E/DX2 ! ! D37 D(4,5,6,10) -86.5198 estimate D2E/DX2 ! ! D38 D(11,5,6,7) 1.3972 estimate D2E/DX2 ! ! D39 D(11,5,6,9) -121.0971 estimate D2E/DX2 ! ! D40 D(11,5,6,10) 123.8915 estimate D2E/DX2 ! ! D41 D(23,5,6,7) -91.4051 estimate D2E/DX2 ! ! D42 D(23,5,6,9) 146.1006 estimate D2E/DX2 ! ! D43 D(23,5,6,10) 31.0891 estimate D2E/DX2 ! ! D44 D(4,5,23,18) -49.2502 estimate D2E/DX2 ! ! D45 D(4,5,23,21) 62.8097 estimate D2E/DX2 ! ! D46 D(4,5,23,24) -177.4734 estimate D2E/DX2 ! ! D47 D(6,5,23,18) 179.5989 estimate D2E/DX2 ! ! D48 D(6,5,23,21) -68.3412 estimate D2E/DX2 ! ! D49 D(6,5,23,24) 51.3757 estimate D2E/DX2 ! ! D50 D(11,5,23,18) 66.6416 estimate D2E/DX2 ! ! D51 D(11,5,23,21) 178.7015 estimate D2E/DX2 ! ! D52 D(11,5,23,24) -61.5816 estimate D2E/DX2 ! ! D53 D(5,6,7,8) 0.3162 estimate D2E/DX2 ! ! D54 D(9,6,7,8) 120.3162 estimate D2E/DX2 ! ! D55 D(10,6,7,8) -119.6838 estimate D2E/DX2 ! ! D56 D(2,18,19,20) 107.0226 estimate D2E/DX2 ! ! D57 D(2,18,19,25) -72.7469 estimate D2E/DX2 ! ! D58 D(23,18,19,20) -7.259 estimate D2E/DX2 ! ! D59 D(23,18,19,25) 172.9715 estimate D2E/DX2 ! ! D60 D(26,18,19,20) -156.3906 estimate D2E/DX2 ! ! D61 D(26,18,19,25) 23.8399 estimate D2E/DX2 ! ! D62 D(2,18,23,5) 0.0 estimate D2E/DX2 ! ! D63 D(2,18,23,21) -106.951 estimate D2E/DX2 ! ! D64 D(2,18,23,24) 106.283 estimate D2E/DX2 ! ! D65 D(19,18,23,5) 106.951 estimate D2E/DX2 ! ! D66 D(19,18,23,21) 0.0 estimate D2E/DX2 ! ! D67 D(19,18,23,24) -146.766 estimate D2E/DX2 ! ! D68 D(26,18,23,5) -106.2831 estimate D2E/DX2 ! ! D69 D(26,18,23,21) 146.7659 estimate D2E/DX2 ! ! D70 D(26,18,23,24) -0.0001 estimate D2E/DX2 ! ! D71 D(18,19,20,21) 12.0246 estimate D2E/DX2 ! ! D72 D(25,19,20,21) -168.1795 estimate D2E/DX2 ! ! D73 D(19,20,21,22) 168.1796 estimate D2E/DX2 ! ! D74 D(19,20,21,23) -12.0246 estimate D2E/DX2 ! ! D75 D(20,21,23,5) -107.0226 estimate D2E/DX2 ! ! D76 D(20,21,23,18) 7.259 estimate D2E/DX2 ! ! D77 D(20,21,23,24) 156.3907 estimate D2E/DX2 ! ! D78 D(22,21,23,5) 72.7468 estimate D2E/DX2 ! ! D79 D(22,21,23,18) -172.9716 estimate D2E/DX2 ! ! D80 D(22,21,23,24) -23.8399 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= 156 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 1.472028 3 6 0 1.178626 0.000000 2.251384 4 6 0 1.155710 -0.024164 3.634724 5 6 0 -0.048075 -0.050694 4.374151 6 6 0 -0.096817 -0.102091 5.844472 7 8 0 -1.195325 0.471233 6.510832 8 1 0 -1.988039 0.935711 5.927597 9 1 0 0.820710 0.390873 6.165767 10 1 0 -0.041240 -1.164257 6.082831 11 1 0 -0.895080 0.470097 3.934379 12 1 0 2.096665 -0.151741 4.163440 13 1 0 2.136644 -0.109583 1.749983 14 1 0 -0.861403 0.505609 1.901428 15 1 0 0.282886 -0.987959 -0.363333 16 1 0 -0.997042 0.248993 -0.363333 17 1 0 0.714155 0.738968 -0.363334 18 6 0 -0.962363 -1.840138 2.169732 19 6 0 0.055377 -2.823113 1.735267 20 8 0 0.721141 -3.278289 2.878611 21 6 0 0.017619 -2.862926 4.014479 22 8 0 0.270680 -3.303462 5.104479 23 6 0 -0.985744 -1.864793 3.581138 24 1 0 -1.864585 -1.703662 4.191622 25 8 0 0.344644 -3.225468 0.639527 26 1 0 -1.820600 -1.657282 1.536482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472028 0.000000 3 C 2.541238 1.412995 0.000000 4 C 3.814114 2.452244 1.383740 0.000000 5 C 4.374709 2.902964 2.452245 1.412995 0.000000 6 C 5.846166 4.374708 3.814113 2.541237 1.472027 7 O 6.636399 5.200039 4.899041 3.747637 2.480725 8 H 6.321729 4.967891 4.941443 4.007715 2.673883 9 H 6.232417 4.780955 3.950098 2.586631 2.039523 10 H 6.193386 4.755701 4.186114 2.953935 2.039523 11 H 4.062203 2.661828 2.711773 2.130687 1.087217 12 H 4.664039 3.415073 2.126447 1.086836 2.157433 13 H 2.764000 2.157433 1.086836 2.126447 3.415073 14 H 2.147809 1.087217 2.130687 2.711774 2.661830 15 H 1.090000 2.103483 2.935159 4.204186 4.840636 16 H 1.090000 2.103483 3.410612 4.549002 4.840879 17 H 1.090001 2.103483 2.756548 4.094118 4.862954 18 C 3.003329 2.190672 2.824289 3.151222 2.982868 19 C 3.314239 2.835900 3.081888 3.557075 3.828932 20 O 4.421948 3.639464 3.368959 3.368960 3.639465 21 C 4.930791 3.828931 3.557075 3.081888 2.835900 22 O 6.086201 4.917401 4.458405 3.700980 3.348952 23 C 4.156164 2.982866 3.151222 2.824290 2.190673 24 H 4.893755 3.711514 3.991004 3.500433 2.462789 25 O 3.306270 3.348953 3.700980 4.458405 4.917401 26 H 2.902059 2.462788 3.500432 3.991004 3.711515 6 7 8 9 10 6 C 0.000000 7 O 1.406931 0.000000 8 H 2.158857 1.088255 0.000000 9 H 1.090000 2.046931 2.871000 0.000000 10 H 1.090000 2.046931 2.867750 1.779963 0.000000 11 H 2.147808 2.593889 2.320404 2.815902 2.831255 12 H 2.764001 4.090910 4.580350 2.435530 3.046291 13 H 4.664038 5.839953 5.963062 4.634791 4.962770 14 H 4.062203 4.621612 4.202896 4.585548 4.576598 15 H 6.282180 7.181121 6.959412 6.694743 6.456715 16 H 6.282557 6.880615 6.405424 6.778901 6.668123 17 H 6.316796 7.139464 6.849552 6.539241 6.763573 18 C 4.156164 4.923602 4.783190 4.911727 4.076472 19 C 4.930790 5.934896 5.989986 5.526732 4.654293 20 O 4.421948 5.561006 5.864620 4.927277 3.913743 21 C 3.314239 4.338160 4.702375 3.982487 2.677129 22 O 3.306270 4.286645 4.873389 3.882908 2.372902 23 C 3.003330 3.752872 3.788573 3.877062 2.764291 24 H 2.902059 3.249125 3.161509 3.936386 2.681830 25 O 6.086200 7.106991 7.121833 6.621472 5.833271 26 H 4.893754 5.446624 5.102308 5.709793 4.906983 11 12 13 14 15 11 H 0.000000 12 H 3.064260 0.000000 13 H 3.781397 2.414156 0.000000 14 H 2.033540 3.781398 3.064259 0.000000 15 H 4.688695 4.947800 2.945177 2.944366 0.000000 16 H 4.304604 5.497570 3.796665 2.283286 1.779963 17 H 4.596984 4.816261 2.685073 2.768751 1.779963 18 C 2.907868 4.022836 3.574193 2.363200 2.948436 19 C 4.072431 4.147180 3.419815 3.456658 2.797083 20 O 4.216304 3.649405 3.649404 4.216304 3.993480 21 C 3.456658 3.419816 4.147181 4.072431 4.769812 22 O 4.119209 3.762063 4.993529 5.103937 5.937902 23 C 2.363200 3.574195 4.022836 2.907868 4.235224 24 H 2.394023 4.254498 4.951012 3.336502 5.086402 25 O 5.103936 4.993529 3.762063 4.119209 2.452751 26 H 3.336502 4.951013 4.254496 2.394023 2.912378 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 C 3.283610 3.984836 0.000000 19 C 3.866464 4.186470 1.480133 0.000000 20 O 5.089605 5.162229 2.324860 1.399165 0.000000 21 C 5.466152 5.711746 2.325845 2.279872 1.399166 22 O 6.642592 6.814315 3.503492 3.410086 2.271132 23 C 4.475163 5.022757 1.411816 2.325844 2.324860 24 H 5.031214 5.776154 2.218258 3.312567 3.299913 25 O 3.857167 4.105974 2.443140 1.202585 2.271131 26 H 2.814504 3.971938 1.082134 2.217649 3.299913 21 22 23 24 25 21 C 0.000000 22 O 1.202586 0.000000 23 C 1.480133 2.443141 0.000000 24 H 2.217649 2.819933 1.082134 0.000000 25 O 3.410085 4.466246 3.503491 4.451288 0.000000 26 H 3.312567 4.451288 2.218257 2.655910 2.819932 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 -2.692896 -2.100398 -0.292296 2 6 0 -1.284930 -1.704175 -0.126446 3 6 0 -0.684758 -1.467653 1.130695 4 6 0 0.634813 -1.072556 1.262491 5 6 0 1.483411 -0.875299 0.150050 6 6 0 2.882158 -0.431155 0.264529 7 8 0 3.806548 -0.828731 -0.718778 8 1 0 3.469247 -1.450920 -1.545463 9 1 0 3.206767 -0.798492 1.238075 10 1 0 2.822362 0.656945 0.288232 11 1 0 1.304915 -1.514323 -0.711244 12 1 0 0.990803 -0.786056 2.248595 13 1 0 -1.311399 -1.475365 2.018655 14 1 0 -0.634321 -2.094956 -0.904931 15 1 0 -3.336588 -1.240543 -0.106794 16 1 0 -2.851675 -2.460558 -1.308748 17 1 0 -2.932989 -2.893487 0.415847 18 6 0 -0.985675 0.233519 -1.103600 19 6 0 -1.786655 1.086103 -0.196779 20 8 0 -0.895514 1.847217 0.567574 21 6 0 0.387490 1.737070 0.020369 22 8 0 1.282347 2.460365 0.370066 23 6 0 0.360669 0.636632 -0.969130 24 1 0 1.095520 0.625871 -1.763418 25 8 0 -2.976780 1.185127 -0.055327 26 1 0 -1.437224 -0.132465 -2.016382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9913149 0.5748207 0.4268305 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 924.4834234698 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 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) = -689.072528745 A.U. after 15 cycles NFock= 15 Conv=0.67D-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 -- -19.20580 -19.16383 -19.15167 -19.15116 -10.32846 Alpha occ. eigenvalues -- -10.32844 -10.24349 -10.23782 -10.23727 -10.23062 Alpha occ. eigenvalues -- -10.22995 -10.21646 -10.21434 -10.19578 -1.12617 Alpha occ. eigenvalues -- -1.06233 -1.02353 -1.01176 -0.85881 -0.81486 Alpha occ. eigenvalues -- -0.80063 -0.73947 -0.69126 -0.65789 -0.62904 Alpha occ. eigenvalues -- -0.62116 -0.57334 -0.55938 -0.52299 -0.50035 Alpha occ. eigenvalues -- -0.49569 -0.48552 -0.47240 -0.46629 -0.45920 Alpha occ. eigenvalues -- -0.44795 -0.43552 -0.43050 -0.42220 -0.40549 Alpha occ. eigenvalues -- -0.39774 -0.39223 -0.38981 -0.36624 -0.36169 Alpha occ. eigenvalues -- -0.33554 -0.32097 -0.30165 -0.28372 -0.27953 Alpha occ. eigenvalues -- -0.26632 -0.24551 Alpha virt. eigenvalues -- -0.06695 -0.05482 0.00759 0.02621 0.04657 Alpha virt. eigenvalues -- 0.06553 0.08921 0.09784 0.11094 0.11516 Alpha virt. eigenvalues -- 0.13692 0.14270 0.15563 0.15814 0.17905 Alpha virt. eigenvalues -- 0.18512 0.19335 0.20189 0.21537 0.24298 Alpha virt. eigenvalues -- 0.24807 0.26711 0.27038 0.28940 0.31151 Alpha virt. eigenvalues -- 0.33992 0.35851 0.37989 0.39341 0.41808 Alpha virt. eigenvalues -- 0.44489 0.45423 0.48343 0.49886 0.52658 Alpha virt. eigenvalues -- 0.53660 0.53932 0.54737 0.57151 0.58244 Alpha virt. eigenvalues -- 0.59277 0.59620 0.61740 0.63568 0.66111 Alpha virt. eigenvalues -- 0.66487 0.66873 0.69904 0.70425 0.71604 Alpha virt. eigenvalues -- 0.72540 0.74392 0.75905 0.76047 0.77433 Alpha virt. eigenvalues -- 0.79211 0.79611 0.80488 0.81127 0.82191 Alpha virt. eigenvalues -- 0.82761 0.86053 0.86756 0.87962 0.88853 Alpha virt. eigenvalues -- 0.89360 0.90614 0.91757 0.93286 0.94356 Alpha virt. eigenvalues -- 0.95055 0.95762 0.97336 0.98118 1.00691 Alpha virt. eigenvalues -- 1.02352 1.03861 1.04171 1.06306 1.08495 Alpha virt. eigenvalues -- 1.12017 1.12202 1.12540 1.15764 1.17579 Alpha virt. eigenvalues -- 1.21088 1.23546 1.25794 1.27981 1.29810 Alpha virt. eigenvalues -- 1.32456 1.33732 1.36322 1.37432 1.38115 Alpha virt. eigenvalues -- 1.42901 1.45840 1.47992 1.50403 1.50620 Alpha virt. eigenvalues -- 1.55387 1.60450 1.61874 1.66943 1.69359 Alpha virt. eigenvalues -- 1.70888 1.73343 1.75629 1.76903 1.77303 Alpha virt. eigenvalues -- 1.79519 1.79998 1.81370 1.81575 1.83070 Alpha virt. eigenvalues -- 1.85184 1.86751 1.88325 1.89827 1.92694 Alpha virt. eigenvalues -- 1.95152 1.96023 1.96373 1.97243 2.02565 Alpha virt. eigenvalues -- 2.03411 2.05445 2.07551 2.08014 2.08989 Alpha virt. eigenvalues -- 2.12355 2.12904 2.15333 2.17430 2.18553 Alpha virt. eigenvalues -- 2.20014 2.22056 2.26169 2.27940 2.29864 Alpha virt. eigenvalues -- 2.32277 2.34499 2.34895 2.38130 2.40358 Alpha virt. eigenvalues -- 2.41318 2.43987 2.46481 2.50478 2.55615 Alpha virt. eigenvalues -- 2.59774 2.64864 2.66238 2.66857 2.70663 Alpha virt. eigenvalues -- 2.72188 2.73252 2.78284 2.79453 2.82225 Alpha virt. eigenvalues -- 2.87217 2.89590 2.93111 3.00196 3.02201 Alpha virt. eigenvalues -- 3.09023 3.13860 3.23665 3.75660 4.01571 Alpha virt. eigenvalues -- 4.06753 4.12266 4.20364 4.28994 4.31074 Alpha virt. eigenvalues -- 4.32538 4.41289 4.48039 4.52332 4.56564 Alpha virt. eigenvalues -- 4.63883 4.92485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131294 0.363055 -0.039943 0.005342 0.000390 -0.000011 2 C 0.363055 4.994389 0.513049 -0.034507 -0.022942 0.000418 3 C -0.039943 0.513049 4.881271 0.534457 -0.027096 0.004493 4 C 0.005342 -0.034507 0.534457 4.927924 0.453372 -0.028636 5 C 0.000390 -0.022942 -0.027096 0.453372 5.173482 0.339850 6 C -0.000011 0.000418 0.004493 -0.028636 0.339850 4.826438 7 O 0.000000 0.000007 -0.000093 0.002413 -0.015010 0.253132 8 H 0.000000 0.000007 -0.000042 0.000727 -0.006475 -0.034569 9 H 0.000000 0.000010 0.000536 0.001308 -0.064790 0.374425 10 H -0.000000 0.000055 -0.000447 -0.004257 -0.043561 0.354845 11 H -0.000009 0.006958 -0.015109 -0.028853 0.352160 -0.055331 12 H -0.000124 0.005916 -0.039533 0.373893 -0.065077 -0.006011 13 H -0.004783 -0.060688 0.371311 -0.038722 0.005686 -0.000076 14 H -0.053600 0.370384 -0.038310 -0.013600 0.005961 0.000083 15 H 0.364534 -0.036086 -0.005100 0.000002 0.000031 0.000000 16 H 0.371294 -0.027235 0.004262 -0.000186 0.000004 -0.000000 17 H 0.369923 -0.036868 -0.006144 0.000007 0.000013 0.000000 18 C -0.014353 0.128862 -0.007225 -0.030335 -0.017779 0.001567 19 C -0.002822 -0.001572 -0.002374 -0.000527 0.000037 -0.000008 20 O 0.000015 -0.001870 0.002890 0.002795 -0.001663 -0.000041 21 C 0.000012 -0.000069 -0.000660 -0.002532 -0.000446 -0.003578 22 O 0.000000 0.000006 0.000084 -0.001038 -0.002729 -0.007932 23 C 0.001589 -0.020701 -0.027255 -0.006799 0.120967 -0.009159 24 H -0.000036 0.000726 0.000580 0.001498 -0.014107 -0.000838 25 O -0.006390 -0.002703 -0.001327 0.000082 0.000004 0.000000 26 H 0.000486 -0.012385 0.000863 0.000543 0.000773 -0.000031 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000000 -0.000009 -0.000124 2 C 0.000007 0.000007 0.000010 0.000055 0.006958 0.005916 3 C -0.000093 -0.000042 0.000536 -0.000447 -0.015109 -0.039533 4 C 0.002413 0.000727 0.001308 -0.004257 -0.028853 0.373893 5 C -0.015010 -0.006475 -0.064790 -0.043561 0.352160 -0.065077 6 C 0.253132 -0.034569 0.374425 0.354845 -0.055331 -0.006011 7 O 8.247538 0.221630 -0.043957 -0.039854 -0.002327 0.000054 8 H 0.221630 0.428919 0.003857 0.003667 0.009315 0.000032 9 H -0.043957 0.003857 0.610646 -0.044010 0.003362 0.004106 10 H -0.039854 0.003667 -0.044010 0.557480 0.004969 0.000704 11 H -0.002327 0.009315 0.003362 0.004969 0.590456 0.005390 12 H 0.000054 0.000032 0.004106 0.000704 0.005390 0.573299 13 H 0.000000 0.000000 -0.000016 0.000009 0.000017 -0.007664 14 H -0.000007 -0.000019 0.000004 -0.000006 0.008049 -0.000034 15 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 0.000005 16 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000003 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000009 18 C -0.000016 -0.000027 -0.000063 0.000595 -0.007217 -0.000214 19 C -0.000000 0.000000 -0.000002 0.000016 0.000064 -0.000030 20 O -0.000000 -0.000000 -0.000002 0.000220 -0.000023 -0.000150 21 C -0.000092 -0.000014 0.000123 0.001891 0.001192 0.000794 22 O 0.000048 -0.000004 -0.000017 0.024171 0.000046 -0.000029 23 C -0.000397 -0.000337 0.001842 -0.011200 -0.019430 0.000956 24 H 0.002629 0.000582 0.000199 -0.000721 -0.003767 -0.000064 25 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000002 26 H 0.000000 -0.000000 0.000001 -0.000013 0.000214 0.000007 13 14 15 16 17 18 1 C -0.004783 -0.053600 0.364534 0.371294 0.369923 -0.014353 2 C -0.060688 0.370384 -0.036086 -0.027235 -0.036868 0.128862 3 C 0.371311 -0.038310 -0.005100 0.004262 -0.006144 -0.007225 4 C -0.038722 -0.013600 0.000002 -0.000186 0.000007 -0.030335 5 C 0.005686 0.005961 0.000031 0.000004 0.000013 -0.017779 6 C -0.000076 0.000083 0.000000 -0.000000 0.000000 0.001567 7 O 0.000000 -0.000007 0.000000 0.000000 -0.000000 -0.000016 8 H 0.000000 -0.000019 -0.000000 0.000000 -0.000000 -0.000027 9 H -0.000016 0.000004 0.000000 0.000000 -0.000000 -0.000063 10 H 0.000009 -0.000006 -0.000000 0.000000 0.000000 0.000595 11 H 0.000017 0.008049 0.000005 0.000004 0.000001 -0.007217 12 H -0.007664 -0.000034 0.000005 0.000003 -0.000009 -0.000214 13 H 0.573435 0.005238 0.000945 0.000024 0.002470 0.000862 14 H 0.005238 0.584111 0.004760 -0.007711 0.002803 -0.020317 15 H 0.000945 0.004760 0.495242 -0.024401 -0.022451 -0.008481 16 H 0.000024 -0.007711 -0.024401 0.556169 -0.027572 -0.000460 17 H 0.002470 0.002803 -0.022451 -0.027572 0.545320 0.001501 18 C 0.000862 -0.020317 -0.008481 -0.000460 0.001501 5.417416 19 C 0.000891 0.001474 0.001411 -0.000078 0.000158 0.331848 20 O -0.000132 -0.000028 0.000100 0.000000 -0.000000 -0.099711 21 C -0.000041 0.000042 0.000010 -0.000001 -0.000001 -0.032652 22 O 0.000001 0.000001 0.000000 -0.000000 0.000000 0.003580 23 C -0.000183 -0.006581 0.000267 -0.000017 -0.000029 0.343504 24 H 0.000006 0.000225 -0.000006 -0.000001 0.000001 -0.029124 25 O -0.000052 0.000078 0.020019 0.000040 0.000023 -0.074542 26 H -0.000075 -0.004530 0.000176 0.001647 -0.000035 0.356723 19 20 21 22 23 24 1 C -0.002822 0.000015 0.000012 0.000000 0.001589 -0.000036 2 C -0.001572 -0.001870 -0.000069 0.000006 -0.020701 0.000726 3 C -0.002374 0.002890 -0.000660 0.000084 -0.027255 0.000580 4 C -0.000527 0.002795 -0.002532 -0.001038 -0.006799 0.001498 5 C 0.000037 -0.001663 -0.000446 -0.002729 0.120967 -0.014107 6 C -0.000008 -0.000041 -0.003578 -0.007932 -0.009159 -0.000838 7 O -0.000000 -0.000000 -0.000092 0.000048 -0.000397 0.002629 8 H 0.000000 -0.000000 -0.000014 -0.000004 -0.000337 0.000582 9 H -0.000002 -0.000002 0.000123 -0.000017 0.001842 0.000199 10 H 0.000016 0.000220 0.001891 0.024171 -0.011200 -0.000721 11 H 0.000064 -0.000023 0.001192 0.000046 -0.019430 -0.003767 12 H -0.000030 -0.000150 0.000794 -0.000029 0.000956 -0.000064 13 H 0.000891 -0.000132 -0.000041 0.000001 -0.000183 0.000006 14 H 0.001474 -0.000028 0.000042 0.000001 -0.006581 0.000225 15 H 0.001411 0.000100 0.000010 0.000000 0.000267 -0.000006 16 H -0.000078 0.000000 -0.000001 -0.000000 -0.000017 -0.000001 17 H 0.000158 -0.000000 -0.000001 0.000000 -0.000029 0.000001 18 C 0.331848 -0.099711 -0.032652 0.003580 0.343504 -0.029124 19 C 4.300891 0.223194 -0.021630 0.000190 -0.032706 0.003523 20 O 0.223194 8.334988 0.224501 -0.062246 -0.099758 0.002583 21 C -0.021630 0.224501 4.305165 0.582141 0.332503 -0.026693 22 O 0.000190 -0.062246 0.582141 7.992656 -0.076184 0.000577 23 C -0.032706 -0.099758 0.332503 -0.076184 5.430583 0.353430 24 H 0.003523 0.002583 -0.026693 0.000577 0.353430 0.529861 25 O 0.586306 -0.062976 0.000250 -0.000024 0.003548 -0.000035 26 H -0.026769 0.002660 0.003548 -0.000034 -0.028878 -0.002552 25 26 1 C -0.006390 0.000486 2 C -0.002703 -0.012385 3 C -0.001327 0.000863 4 C 0.000082 0.000543 5 C 0.000004 0.000773 6 C 0.000000 -0.000031 7 O -0.000000 0.000000 8 H -0.000000 -0.000000 9 H -0.000000 0.000001 10 H 0.000000 -0.000013 11 H 0.000000 0.000214 12 H 0.000002 0.000007 13 H -0.000052 -0.000075 14 H 0.000078 -0.004530 15 H 0.020019 0.000176 16 H 0.000040 0.001647 17 H 0.000023 -0.000035 18 C -0.074542 0.356723 19 C 0.586306 -0.026769 20 O -0.062976 0.002660 21 C 0.000250 0.003548 22 O -0.000024 -0.000034 23 C 0.003548 -0.028878 24 H -0.000035 -0.002552 25 O 7.996417 0.000368 26 H 0.000368 0.528450 Mulliken charges: 1 1 C -0.485864 2 C -0.126215 3 C -0.103137 4 C -0.114370 5 C -0.171057 6 C -0.009030 7 O -0.625698 8 H 0.372751 9 H 0.152439 10 H 0.195449 11 H 0.149866 12 H 0.153777 13 H 0.151536 14 H 0.161529 15 H 0.209019 16 H 0.154215 17 H 0.170889 18 C -0.243941 19 C 0.638516 20 O -0.465346 21 C 0.636236 22 O -0.453264 23 C -0.249576 24 H 0.181523 25 O -0.459088 26 H 0.178842 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048258 2 C 0.035314 3 C 0.048399 4 C 0.039407 5 C -0.021191 6 C 0.338858 7 O -0.252947 18 C -0.065099 19 C 0.638516 20 O -0.465346 21 C 0.636236 22 O -0.453264 23 C -0.068053 25 O -0.459088 Electronic spatial extent (au): = 2701.4122 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0263 Y= -5.6417 Z= -2.2284 Tot= 6.0659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.1101 YY= -86.8813 ZZ= -73.0315 XY= 1.9766 XZ= -0.1695 YZ= -0.9166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1025 YY= -0.8737 ZZ= 12.9761 XY= 1.9766 XZ= -0.1695 YZ= -0.9166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.8026 YYY= -12.0316 ZZZ= -4.4392 XYY= -3.6287 XXY= -23.1034 XXZ= -0.4819 XZZ= 9.6665 YZZ= -5.4256 YYZ= -15.4833 XYZ= 7.2747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2308.7603 YYYY= -1116.2178 ZZZZ= -328.2961 XXXY= 45.3815 XXXZ= 1.9666 YYYX= -36.6746 YYYZ= 6.2787 ZZZX= -24.7427 ZZZY= 17.1166 XXYY= -508.3575 XXZZ= -341.6285 YYZZ= -228.7067 XXYZ= 17.8245 YYXZ= -22.5308 ZZXY= -18.1684 N-N= 9.244834234698D+02 E-N=-3.456317695573D+03 KE= 6.828579443242D+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 -0.000269475 -0.004418017 -0.008769902 2 6 -0.003740252 -0.001797055 0.028223661 3 6 -0.003654595 0.001173029 -0.003111426 4 6 -0.003025965 0.002621933 0.004518639 5 6 -0.010232782 0.002572047 -0.031311244 6 6 0.003853132 -0.003932899 -0.002126553 7 8 -0.062206640 0.033080683 -0.022683691 8 1 0.064994125 -0.035940427 0.029144770 9 1 0.004140717 0.001215719 0.011667651 10 1 0.002404722 -0.004209178 0.013195970 11 1 -0.000926141 0.001083327 -0.003358910 12 1 0.000697567 -0.001175762 0.001394450 13 1 0.000769855 -0.001561856 -0.001248683 14 1 0.000956557 -0.000176474 0.003956420 15 1 0.001968249 -0.001936666 -0.006860807 16 1 -0.000407422 -0.000183825 -0.005712782 17 1 0.002139513 0.001923420 -0.005703402 18 6 0.003072165 0.005632203 -0.005042972 19 6 -0.000506494 0.000545752 0.002360785 20 8 -0.000786853 -0.000054938 -0.000005285 21 6 -0.000637668 0.000628620 -0.003355798 22 8 0.000466470 0.000886538 0.002276296 23 6 0.002079789 0.005004037 0.004428562 24 1 -0.000796269 -0.000791752 0.000208471 25 8 0.000573497 0.000863460 -0.002170843 26 1 -0.000925805 -0.001051920 0.000086623 ------------------------------------------------------------------- Cartesian Forces: Max 0.064994125 RMS 0.013686183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078303301 RMS 0.008015724 Search for a saddle point. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00870 0.01136 0.01136 0.01149 0.01169 Eigenvalues --- 0.01423 0.01556 0.01600 0.02047 0.02113 Eigenvalues --- 0.02212 0.03025 0.03313 0.03807 0.04098 Eigenvalues --- 0.04135 0.04810 0.04845 0.05044 0.06114 Eigenvalues --- 0.06306 0.06306 0.06498 0.06515 0.06662 Eigenvalues --- 0.07269 0.07849 0.07856 0.09125 0.11133 Eigenvalues --- 0.12074 0.12500 0.12551 0.14361 0.15815 Eigenvalues --- 0.15908 0.15954 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17255 0.20292 0.22288 0.23137 Eigenvalues --- 0.25000 0.25000 0.32314 0.33801 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35015 Eigenvalues --- 0.35136 0.35136 0.35181 0.35181 0.35499 Eigenvalues --- 0.35499 0.35738 0.35738 0.37538 0.40315 Eigenvalues --- 0.40825 0.44217 0.44377 0.44491 0.47036 Eigenvalues --- 1.03534 1.03535 Eigenvectors required to have negative eigenvalues: D23 D50 D62 D47 D17 1 0.20213 0.20213 -0.19879 0.19797 0.19797 D52 D24 D22 D51 D49 1 0.19723 0.19723 0.19526 0.19526 0.19307 RFO step: Lambda0=8.703335056D-03 Lambda=-3.27669635D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.06359437 RMS(Int)= 0.00260842 Iteration 2 RMS(Cart)= 0.00319862 RMS(Int)= 0.00043553 Iteration 3 RMS(Cart)= 0.00003229 RMS(Int)= 0.00043498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78173 0.02705 0.00000 0.06096 0.06096 2.84269 R2 2.05980 0.00455 0.00000 0.01044 0.01044 2.07025 R3 2.05980 0.00223 0.00000 0.00513 0.00513 2.06493 R4 2.05980 0.00461 0.00000 0.01057 0.01057 2.07038 R5 2.67017 -0.00323 0.00000 -0.00877 -0.00883 2.66135 R6 2.05454 0.00072 0.00000 0.00164 0.00164 2.05619 R7 4.13977 -0.00714 0.00000 -0.07199 -0.07197 4.06780 R8 2.61489 0.00228 0.00000 0.00325 0.00341 2.61830 R9 2.05382 0.00141 0.00000 0.00321 0.00321 2.05703 R10 2.67017 -0.00418 0.00000 -0.00578 -0.00556 2.66462 R11 2.05382 0.00142 0.00000 0.00323 0.00323 2.05705 R12 2.78173 0.02907 0.00000 0.06552 0.06552 2.84725 R13 2.05454 0.00260 0.00000 0.00591 0.00591 2.06046 R14 4.13977 -0.00535 0.00000 -0.04236 -0.04248 4.09729 R15 2.65871 -0.00028 0.00000 -0.00052 -0.00052 2.65820 R16 2.05980 0.00747 0.00000 0.01715 0.01715 2.07695 R17 2.05980 0.00711 0.00000 0.01632 0.01632 2.07612 R18 2.05650 -0.07830 0.00000 -0.17871 -0.17871 1.87779 R19 2.79705 -0.00134 0.00000 -0.00230 -0.00237 2.79467 R20 2.66794 0.00158 0.00000 0.00421 0.00380 2.67175 R21 2.04494 0.00051 0.00000 0.00113 0.00113 2.04607 R22 2.64404 -0.00015 0.00000 -0.00052 -0.00033 2.64371 R23 2.27256 0.00183 0.00000 0.00150 0.00150 2.27405 R24 2.64404 -0.00003 0.00000 -0.00076 -0.00056 2.64348 R25 2.27256 0.00184 0.00000 0.00150 0.00150 2.27406 R26 2.79705 -0.00163 0.00000 -0.00411 -0.00418 2.79287 R27 2.04494 0.00065 0.00000 0.00145 0.00145 2.04638 A1 1.91063 0.00619 0.00000 0.02812 0.02778 1.93841 A2 1.91063 0.00576 0.00000 0.02718 0.02682 1.93745 A3 1.91063 0.00387 0.00000 0.01640 0.01620 1.92683 A4 1.91063 -0.00535 0.00000 -0.02196 -0.02243 1.88820 A5 1.91063 -0.00562 0.00000 -0.02766 -0.02783 1.88281 A6 1.91063 -0.00485 0.00000 -0.02208 -0.02230 1.88833 A7 2.15503 -0.00215 0.00000 -0.00907 -0.00898 2.14605 A8 1.97681 0.00356 0.00000 0.02852 0.02855 2.00536 A9 1.89493 -0.00117 0.00000 -0.00835 -0.00816 1.88677 A10 2.02979 -0.00108 0.00000 -0.01387 -0.01399 2.01579 A11 1.76274 0.00147 0.00000 0.00026 -0.00010 1.76264 A12 1.48749 -0.00059 0.00000 -0.00063 -0.00059 1.48690 A13 2.13837 -0.00010 0.00000 -0.00373 -0.00391 2.13446 A14 2.07237 -0.00075 0.00000 -0.00265 -0.00263 2.06974 A15 2.06467 0.00071 0.00000 0.00436 0.00437 2.06904 A16 2.13837 -0.00075 0.00000 0.00406 0.00416 2.14253 A17 2.06467 0.00119 0.00000 0.00084 0.00067 2.06534 A18 2.07237 -0.00062 0.00000 -0.00719 -0.00731 2.06506 A19 2.15503 -0.00274 0.00000 -0.02150 -0.02152 2.13352 A20 2.02978 -0.00007 0.00000 0.00536 0.00547 2.03526 A21 1.76274 0.00132 0.00000 0.00799 0.00748 1.77022 A22 1.97681 0.00281 0.00000 0.01902 0.01901 1.99582 A23 1.89493 0.00016 0.00000 -0.00415 -0.00375 1.89118 A24 1.48749 -0.00110 0.00000 -0.00471 -0.00478 1.48271 A25 2.07682 -0.01653 0.00000 -0.05350 -0.05258 2.02424 A26 1.82426 0.01315 0.00000 0.06237 0.06126 1.88552 A27 1.82426 0.01501 0.00000 0.07350 0.07254 1.89680 A28 1.91063 -0.00143 0.00000 -0.02097 -0.02013 1.89050 A29 1.91063 -0.00223 0.00000 -0.02251 -0.02150 1.88913 A30 1.91063 -0.00716 0.00000 -0.03505 -0.03836 1.87227 A31 2.08155 -0.03138 0.00000 -0.14226 -0.14226 1.93929 A32 1.73381 -0.00126 0.00000 -0.00363 -0.00304 1.73078 A33 1.91808 -0.00036 0.00000 -0.00076 -0.00132 1.91676 A34 1.59089 0.00107 0.00000 -0.00293 -0.00290 1.58799 A35 1.86841 0.00011 0.00000 0.00051 0.00013 1.86854 A36 2.07806 -0.00015 0.00000 -0.00137 -0.00129 2.07676 A37 2.18320 0.00024 0.00000 0.00485 0.00514 2.18834 A38 1.87902 -0.00006 0.00000 0.00187 0.00151 1.88053 A39 2.28503 -0.00108 0.00000 -0.00434 -0.00422 2.28082 A40 2.11912 0.00114 0.00000 0.00252 0.00265 2.12177 A41 1.90451 0.00008 0.00000 -0.00050 -0.00052 1.90399 A42 2.11912 0.00106 0.00000 0.00346 0.00341 2.12253 A43 1.87902 0.00033 0.00000 0.00054 0.00004 1.87906 A44 2.28504 -0.00139 0.00000 -0.00413 -0.00417 2.28087 A45 1.91808 0.00013 0.00000 0.00869 0.00810 1.92618 A46 1.73381 -0.00108 0.00000 -0.01639 -0.01613 1.71769 A47 1.59089 0.00066 0.00000 0.01236 0.01263 1.60352 A48 1.86841 -0.00038 0.00000 -0.00206 -0.00220 1.86621 A49 2.18320 0.00037 0.00000 -0.00117 -0.00117 2.18202 A50 2.07806 0.00011 0.00000 -0.00088 -0.00075 2.07730 D1 1.29192 -0.00117 0.00000 -0.01801 -0.01812 1.27380 D2 -2.38045 -0.00066 0.00000 -0.00985 -0.00988 -2.39033 D3 -0.76074 -0.00059 0.00000 -0.00411 -0.00421 -0.76495 D4 -2.89687 -0.00041 0.00000 -0.01104 -0.01100 -2.90787 D5 -0.28605 0.00011 0.00000 -0.00288 -0.00276 -0.28881 D6 1.33366 0.00018 0.00000 0.00287 0.00291 1.33657 D7 -0.80247 -0.00045 0.00000 -0.01140 -0.01141 -0.81389 D8 1.80834 0.00007 0.00000 -0.00324 -0.00317 1.80517 D9 -2.85513 0.00014 0.00000 0.00251 0.00249 -2.85264 D10 -3.12088 0.00194 0.00000 0.01353 0.01360 -3.10728 D11 -0.11525 0.00081 0.00000 -0.00369 -0.00373 -0.11898 D12 0.56609 0.00016 0.00000 -0.00651 -0.00640 0.55968 D13 -2.71146 -0.00098 0.00000 -0.02373 -0.02373 -2.73520 D14 -1.00620 0.00032 0.00000 -0.00322 -0.00298 -1.00917 D15 1.99944 -0.00082 0.00000 -0.02044 -0.02031 1.97913 D16 1.19278 -0.00226 0.00000 0.03746 0.03761 1.23039 D17 -3.13459 -0.00284 0.00000 0.03612 0.03595 -3.09865 D18 -0.89668 -0.00217 0.00000 0.03987 0.03985 -0.85683 D19 -1.09623 0.00004 0.00000 0.05270 0.05273 -1.04350 D20 0.85958 -0.00054 0.00000 0.05137 0.05107 0.91065 D21 3.09750 0.00013 0.00000 0.05511 0.05497 -3.13072 D22 -3.11893 0.00124 0.00000 0.06694 0.06709 -3.05184 D23 -1.16312 0.00067 0.00000 0.06561 0.06542 -1.09769 D24 1.07480 0.00133 0.00000 0.06935 0.06933 1.14413 D25 0.00000 0.00033 0.00000 -0.00513 -0.00515 -0.00515 D26 3.00621 -0.00121 0.00000 -0.02560 -0.02584 2.98037 D27 -3.00621 0.00157 0.00000 0.01253 0.01269 -2.99352 D28 0.00000 0.00004 0.00000 -0.00793 -0.00800 -0.00800 D29 3.12088 -0.00160 0.00000 -0.03332 -0.03353 3.08735 D30 -0.56609 -0.00067 0.00000 -0.02100 -0.02114 -0.58722 D31 1.00620 -0.00127 0.00000 -0.02134 -0.02175 0.98445 D32 0.11525 -0.00019 0.00000 -0.01337 -0.01344 0.10181 D33 2.71147 0.00073 0.00000 -0.00105 -0.00105 2.71042 D34 -1.99944 0.00013 0.00000 -0.00139 -0.00166 -2.00109 D35 2.63520 0.00033 0.00000 0.01196 0.01204 2.64724 D36 0.49727 0.00232 0.00000 0.02369 0.02491 0.52218 D37 -1.51005 -0.00118 0.00000 0.00734 0.00619 -1.50387 D38 0.02439 0.00016 0.00000 0.00328 0.00329 0.02768 D39 -2.11354 0.00215 0.00000 0.01501 0.01616 -2.09738 D40 2.16231 -0.00135 0.00000 -0.00133 -0.00256 2.15975 D41 -1.59532 0.00035 0.00000 0.00374 0.00374 -1.59158 D42 2.54994 0.00233 0.00000 0.01547 0.01661 2.56655 D43 0.54261 -0.00117 0.00000 -0.00088 -0.00211 0.54050 D44 -0.85958 0.00011 0.00000 0.06160 0.06161 -0.79797 D45 1.09624 -0.00076 0.00000 0.05463 0.05435 1.15058 D46 -3.09750 -0.00065 0.00000 0.05430 0.05411 -3.04338 D47 3.13459 0.00247 0.00000 0.08456 0.08465 -3.06394 D48 -1.19278 0.00159 0.00000 0.07759 0.07739 -1.11539 D49 0.89667 0.00171 0.00000 0.07726 0.07716 0.97383 D50 1.16312 -0.00015 0.00000 0.06624 0.06635 1.22946 D51 3.11893 -0.00102 0.00000 0.05927 0.05908 -3.10517 D52 -1.07480 -0.00091 0.00000 0.05894 0.05885 -1.01595 D53 0.00552 -0.00004 0.00000 -0.00713 -0.00715 -0.00163 D54 2.09991 0.00454 0.00000 0.02075 0.02087 2.12078 D55 -2.08888 -0.00647 0.00000 -0.04880 -0.04889 -2.13776 D56 1.86790 -0.00057 0.00000 0.04086 0.04046 1.90835 D57 -1.26967 -0.00001 0.00000 0.02417 0.02384 -1.24584 D58 -0.12669 0.00031 0.00000 0.04302 0.04310 -0.08360 D59 3.01892 0.00087 0.00000 0.02633 0.02648 3.04540 D60 -2.72953 -0.00008 0.00000 0.03503 0.03503 -2.69450 D61 0.41608 0.00048 0.00000 0.01835 0.01841 0.43449 D62 -0.00000 0.00006 0.00000 -0.06229 -0.06259 -0.06259 D63 -1.86665 0.00142 0.00000 -0.04625 -0.04650 -1.91315 D64 1.85499 0.00127 0.00000 -0.03896 -0.03927 1.81572 D65 1.86665 -0.00149 0.00000 -0.06654 -0.06658 1.80007 D66 0.00000 -0.00013 0.00000 -0.05050 -0.05049 -0.05049 D67 -2.56155 -0.00029 0.00000 -0.04320 -0.04326 -2.60481 D68 -1.85499 -0.00123 0.00000 -0.06051 -0.06054 -1.91553 D69 2.56155 0.00014 0.00000 -0.04448 -0.04445 2.51709 D70 -0.00000 -0.00002 0.00000 -0.03718 -0.03722 -0.03722 D71 0.20987 -0.00038 0.00000 -0.01721 -0.01737 0.19250 D72 -2.93529 -0.00088 0.00000 -0.00246 -0.00259 -2.93788 D73 2.93529 0.00081 0.00000 0.01873 0.01902 2.95431 D74 -0.20987 0.00024 0.00000 -0.01423 -0.01413 -0.22400 D75 -1.86790 0.00034 0.00000 0.03915 0.03957 -1.82833 D76 0.12669 -0.00008 0.00000 0.04127 0.04117 0.16787 D77 2.72953 0.00018 0.00000 0.03442 0.03433 2.76386 D78 1.26967 -0.00030 0.00000 0.00194 0.00236 1.27203 D79 -3.01892 -0.00072 0.00000 0.00406 0.00397 -3.01496 D80 -0.41608 -0.00046 0.00000 -0.00280 -0.00287 -0.41896 Item Value Threshold Converged? Maximum Force 0.078303 0.000450 NO RMS Force 0.008016 0.000300 NO Maximum Displacement 0.342764 0.001800 NO RMS Displacement 0.063330 0.001200 NO Predicted change in Energy=-1.723839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024012 -0.014117 -0.035193 2 6 0 -0.026691 0.000446 1.469019 3 6 0 1.153598 0.011005 2.237253 4 6 0 1.135558 -0.015804 3.622419 5 6 0 -0.059921 -0.049478 4.369377 6 6 0 -0.065831 -0.147468 5.872875 7 8 0 -1.173737 0.425325 6.523368 8 1 0 -1.806656 0.823404 5.868880 9 1 0 0.845115 0.338938 6.249108 10 1 0 -0.010651 -1.207396 6.156611 11 1 0 -0.912897 0.484998 3.950306 12 1 0 2.077514 -0.159589 4.148702 13 1 0 2.108181 -0.104874 1.727107 14 1 0 -0.884055 0.495150 1.920824 15 1 0 0.278452 -0.994658 -0.418904 16 1 0 -1.016281 0.215696 -0.430935 17 1 0 0.679834 0.730531 -0.423047 18 6 0 -0.945939 -1.821499 2.153953 19 6 0 0.116211 -2.778208 1.774976 20 8 0 0.718810 -3.234660 2.952135 21 6 0 -0.050454 -2.827888 4.047397 22 8 0 0.152275 -3.254976 5.154024 23 6 0 -1.018678 -1.820433 3.565909 24 1 0 -1.917549 -1.638430 4.141737 25 8 0 0.469068 -3.170606 0.693482 26 1 0 -1.782719 -1.673551 1.482967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504285 0.000000 3 C 2.559572 1.408324 0.000000 4 C 3.837022 2.447084 1.385543 0.000000 5 C 4.404859 2.900978 2.454025 1.410054 0.000000 6 C 5.909721 4.406513 3.837951 2.554452 1.506699 7 O 6.673058 5.200257 4.894786 3.734025 2.470971 8 H 6.223933 4.817086 4.755188 3.795719 2.462015 9 H 6.353934 4.870716 4.037039 2.666401 2.122109 10 H 6.305754 4.840729 4.266303 3.025858 2.130118 11 H 4.113811 2.678981 2.725733 2.134124 1.090346 12 H 4.684288 3.410864 2.129874 1.088544 2.151616 13 H 2.767704 2.152993 1.088534 2.132167 3.418381 14 H 2.196595 1.088087 2.118149 2.689858 2.640309 15 H 1.095527 2.155829 2.971937 4.245595 4.892392 16 H 1.092714 2.153009 3.445214 4.594963 4.901830 17 H 1.095596 2.147584 2.796314 4.138901 4.911516 18 C 2.984785 2.152588 2.788022 3.122428 2.972068 19 C 3.307049 2.799098 3.011574 3.476059 3.769337 20 O 4.455088 3.636112 3.351781 3.314211 3.572167 21 C 4.958382 3.827280 3.575706 3.081404 2.797020 22 O 6.120639 4.920270 4.491863 3.715494 3.306949 23 C 4.149708 2.948998 3.136603 2.810803 2.168192 24 H 4.865247 3.661241 3.972360 3.496294 2.455070 25 O 3.276816 3.301940 3.602008 4.356107 4.851132 26 H 2.855097 2.426128 3.468232 3.980166 3.733231 6 7 8 9 10 6 C 0.000000 7 O 1.406659 0.000000 8 H 1.993259 0.993684 0.000000 9 H 1.099075 2.039226 2.722347 0.000000 10 H 1.098634 2.037904 2.726274 1.769757 0.000000 11 H 2.194039 2.586937 2.143420 2.897660 2.923359 12 H 2.750790 4.068389 4.360282 2.485767 3.080589 13 H 4.681403 5.835770 5.774247 4.716015 5.032446 14 H 4.086705 4.612180 4.067689 4.663526 4.647944 15 H 6.357888 7.233280 6.869444 6.823633 6.585304 16 H 6.385395 6.959243 6.378219 6.935630 6.814121 17 H 6.400433 7.195940 6.766063 6.685680 6.893782 18 C 4.172211 4.918525 4.640800 4.964439 4.156098 19 C 4.873059 5.871440 5.781788 5.501432 4.656422 20 O 4.321705 5.452607 5.599399 4.863804 3.861422 21 C 3.243031 4.239762 4.442294 3.959590 2.660143 22 O 3.197017 4.144638 4.580569 3.820399 2.285675 23 C 3.004799 3.716723 3.593669 3.916141 2.846694 24 H 2.940861 3.237979 3.009310 3.997913 2.807448 25 O 6.020930 7.043941 6.922123 6.582043 5.824956 26 H 4.954587 5.493795 5.046939 5.802734 5.020007 11 12 13 14 15 11 H 0.000000 12 H 3.065520 0.000000 13 H 3.797035 2.422408 0.000000 14 H 2.029712 3.763378 3.057945 0.000000 15 H 4.764314 4.979658 2.957192 3.007537 0.000000 16 H 4.390727 5.539448 3.810797 2.371992 1.772409 17 H 4.660826 4.862789 2.713161 2.827523 1.771271 18 C 2.923680 3.985253 3.529398 2.329172 2.966883 19 C 4.054582 4.042085 3.334209 3.425883 2.832046 20 O 4.182663 3.568461 3.636840 4.188587 4.071293 21 C 3.424682 3.414430 4.178308 4.032342 4.839087 22 O 4.070741 3.781354 5.049007 5.058755 6.015188 23 C 2.339650 3.561524 4.012678 2.843651 4.271205 24 H 2.356887 4.259994 4.938496 3.248497 5.102579 25 O 5.087256 4.857147 3.626815 4.095739 2.451222 26 H 3.391709 4.929465 4.202315 2.388007 2.885556 16 17 18 19 20 16 H 0.000000 17 H 1.772547 0.000000 18 C 3.291923 3.974535 0.000000 19 C 3.887420 4.178543 1.478877 0.000000 20 O 5.134263 5.207313 2.324974 1.398991 0.000000 21 C 5.500153 5.760255 2.323756 2.279067 1.398868 22 O 6.678536 6.875049 3.501621 3.412707 2.273695 23 C 4.485598 5.030322 1.413829 2.326531 2.322848 24 H 5.015914 5.761565 2.220096 3.322173 3.303558 25 O 3.864921 4.063241 2.440351 1.203376 2.273321 26 H 2.796372 3.934039 1.082734 2.216184 3.294414 21 22 23 24 25 21 C 0.000000 22 O 1.203381 0.000000 23 C 1.477922 2.439498 0.000000 24 H 2.215796 2.814625 1.082900 0.000000 25 O 3.411174 4.472573 3.505310 4.464748 0.000000 26 H 3.302959 4.440919 2.223507 2.662419 2.816914 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 -2.828084 -1.969640 -0.335189 2 6 0 -1.370616 -1.640878 -0.160331 3 6 0 -0.775488 -1.444151 1.100819 4 6 0 0.559643 -1.102683 1.244185 5 6 0 1.425784 -0.931810 0.144706 6 6 0 2.857879 -0.493753 0.310087 7 8 0 3.754875 -0.932779 -0.680541 8 1 0 3.291338 -1.486530 -1.363110 9 1 0 3.214381 -0.856809 1.284285 10 1 0 2.888822 0.604042 0.339846 11 1 0 1.248115 -1.570564 -0.720904 12 1 0 0.916747 -0.817335 2.232103 13 1 0 -1.415516 -1.421961 1.981033 14 1 0 -0.714858 -2.042453 -0.930169 15 1 0 -3.455932 -1.094642 -0.134280 16 1 0 -3.033452 -2.310306 -1.352928 17 1 0 -3.126255 -2.763857 0.358095 18 6 0 -0.998145 0.263788 -1.091539 19 6 0 -1.712494 1.137152 -0.135495 20 8 0 -0.752941 1.866084 0.575202 21 6 0 0.493964 1.699195 -0.036523 22 8 0 1.442626 2.372683 0.271012 23 6 0 0.376034 0.582760 -0.997730 24 1 0 1.087219 0.512692 -1.811351 25 8 0 -2.890053 1.281964 0.065748 26 1 0 -1.507527 -0.055774 -1.991940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0137088 0.5776084 0.4305672 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 927.5426709131 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= 9.86D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999753 -0.000499 -0.001446 0.022167 Ang= -2.55 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) = -689.090483254 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 0.001180239 -0.002396626 -0.000640694 2 6 -0.008121232 -0.005306518 0.007855911 3 6 0.002924145 0.001511118 0.000941727 4 6 0.001858706 0.002388396 0.000602586 5 6 -0.006616238 -0.004686661 -0.008476424 6 6 0.009082578 -0.005426390 -0.002302380 7 8 -0.025924903 0.012723671 -0.010598404 8 1 0.016972857 -0.008869603 0.013770881 9 1 0.001666187 -0.000102471 0.001055059 10 1 0.002122724 0.000261590 0.001697220 11 1 0.000827886 0.001477706 0.000013820 12 1 -0.000158821 -0.000452337 0.000271832 13 1 0.000033172 -0.000899852 0.000015553 14 1 0.000550464 0.001473241 -0.001049120 15 1 0.001054780 0.000027259 -0.000291213 16 1 -0.000460648 0.000032906 -0.000891974 17 1 0.000296548 0.000680424 -0.000899652 18 6 0.003827841 0.009763133 -0.006739969 19 6 -0.001983817 -0.004654673 0.000205965 20 8 -0.000680699 -0.000294403 -0.000983967 21 6 0.002028824 0.002797493 -0.000024853 22 8 -0.000155787 -0.001368116 -0.000192912 23 6 0.000463437 0.003592849 0.006372479 24 1 -0.000758396 -0.001933817 -0.000436866 25 8 0.000956473 0.001196302 -0.000077803 26 1 -0.000986320 -0.001534624 0.000803199 ------------------------------------------------------------------- Cartesian Forces: Max 0.025924903 RMS 0.005341697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023434245 RMS 0.002396618 Search for a saddle point. Step number 2 out of a maximum of 156 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 --- 0.00202 0.01134 0.01136 0.01153 0.01281 Eigenvalues --- 0.01422 0.01556 0.01599 0.02048 0.02113 Eigenvalues --- 0.02211 0.03023 0.03387 0.03811 0.04095 Eigenvalues --- 0.04139 0.04809 0.04842 0.05007 0.05962 Eigenvalues --- 0.06303 0.06305 0.06500 0.06515 0.06656 Eigenvalues --- 0.07269 0.07844 0.07944 0.09129 0.11129 Eigenvalues --- 0.12452 0.12544 0.12556 0.14355 0.15810 Eigenvalues --- 0.15904 0.15946 0.15985 0.15994 0.15996 Eigenvalues --- 0.16652 0.17413 0.20289 0.21990 0.23124 Eigenvalues --- 0.24988 0.25000 0.32311 0.33538 0.33907 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34833 Eigenvalues --- 0.35136 0.35138 0.35181 0.35182 0.35498 Eigenvalues --- 0.35737 0.35738 0.35823 0.37535 0.40317 Eigenvalues --- 0.40827 0.44230 0.44376 0.44669 0.47052 Eigenvalues --- 1.03534 1.03535 Eigenvectors required to have negative eigenvalues: D50 D52 D78 D62 D79 1 0.19474 0.19199 0.19177 -0.18972 0.18397 D51 D47 D49 D23 D24 1 0.18245 0.18005 0.17729 0.17571 0.17370 RFO step: Lambda0=2.774132468D-03 Lambda=-4.73167052D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05483679 RMS(Int)= 0.00107452 Iteration 2 RMS(Cart)= 0.00150294 RMS(Int)= 0.00019766 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00019765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84269 0.00274 0.00000 0.01047 0.01047 2.85316 R2 2.07025 0.00037 0.00000 0.00162 0.00162 2.07187 R3 2.06493 0.00075 0.00000 0.00192 0.00192 2.06685 R4 2.07038 0.00097 0.00000 0.00282 0.00282 2.07320 R5 2.66135 0.00229 0.00000 0.00601 0.00632 2.66766 R6 2.05619 -0.00020 0.00000 -0.00025 -0.00025 2.05593 R7 4.06780 -0.00606 0.00000 -0.06721 -0.06733 4.00047 R8 2.61830 -0.00172 0.00000 -0.00290 -0.00269 2.61561 R9 2.05703 0.00012 0.00000 0.00050 0.00050 2.05753 R10 2.66462 -0.00011 0.00000 -0.00437 -0.00445 2.66017 R11 2.05705 0.00005 0.00000 0.00038 0.00038 2.05743 R12 2.84725 0.00369 0.00000 0.01270 0.01270 2.85995 R13 2.06046 0.00007 0.00000 0.00064 0.00064 2.06110 R14 4.09729 -0.00332 0.00000 -0.05638 -0.05641 4.04088 R15 2.65820 0.01009 0.00000 0.01573 0.01573 2.67393 R16 2.07695 0.00170 0.00000 0.00483 0.00483 2.08178 R17 2.07612 0.00029 0.00000 0.00197 0.00197 2.07808 R18 1.87779 -0.02343 0.00000 -0.06138 -0.06138 1.81642 R19 2.79467 0.00096 0.00000 0.00118 0.00116 2.79584 R20 2.67175 0.00297 0.00000 0.00690 0.00644 2.67819 R21 2.04607 0.00006 0.00000 0.00020 0.00020 2.04627 R22 2.64371 -0.00076 0.00000 -0.00255 -0.00233 2.64138 R23 2.27405 -0.00004 0.00000 0.00006 0.00006 2.27411 R24 2.64348 0.00038 0.00000 0.00002 0.00019 2.64366 R25 2.27406 0.00028 0.00000 0.00028 0.00028 2.27434 R26 2.79287 0.00045 0.00000 0.00187 0.00175 2.79462 R27 2.04638 0.00007 0.00000 0.00026 0.00026 2.04665 A1 1.93841 -0.00004 0.00000 0.00354 0.00352 1.94193 A2 1.93745 0.00091 0.00000 0.00843 0.00841 1.94586 A3 1.92683 0.00054 0.00000 0.00353 0.00352 1.93035 A4 1.88820 -0.00018 0.00000 -0.00204 -0.00207 1.88613 A5 1.88281 -0.00059 0.00000 -0.00832 -0.00832 1.87449 A6 1.88833 -0.00072 0.00000 -0.00594 -0.00596 1.88237 A7 2.14605 -0.00193 0.00000 -0.02367 -0.02371 2.12234 A8 2.00536 0.00096 0.00000 0.01284 0.01294 2.01830 A9 1.88677 -0.00139 0.00000 -0.01509 -0.01482 1.87195 A10 2.01579 0.00069 0.00000 0.01180 0.01180 2.02760 A11 1.76264 0.00188 0.00000 0.01146 0.01085 1.77349 A12 1.48690 0.00056 0.00000 0.00900 0.00890 1.49581 A13 2.13446 -0.00095 0.00000 0.00628 0.00640 2.14087 A14 2.06974 0.00049 0.00000 -0.00461 -0.00474 2.06500 A15 2.06904 0.00035 0.00000 -0.00449 -0.00469 2.06435 A16 2.14253 -0.00114 0.00000 -0.00809 -0.00846 2.13407 A17 2.06534 0.00084 0.00000 0.00407 0.00402 2.06936 A18 2.06506 0.00018 0.00000 -0.00025 -0.00031 2.06475 A19 2.13352 -0.00189 0.00000 -0.00717 -0.00694 2.12657 A20 2.03526 0.00066 0.00000 -0.00353 -0.00369 2.03157 A21 1.77022 0.00187 0.00000 0.00412 0.00378 1.77400 A22 1.99582 0.00063 0.00000 0.00741 0.00736 2.00318 A23 1.89118 -0.00019 0.00000 -0.00046 -0.00027 1.89091 A24 1.48271 -0.00022 0.00000 0.00410 0.00412 1.48683 A25 2.02424 -0.00668 0.00000 -0.02489 -0.02478 1.99946 A26 1.88552 0.00214 0.00000 0.01584 0.01577 1.90129 A27 1.89680 0.00279 0.00000 0.02179 0.02176 1.91856 A28 1.89050 0.00214 0.00000 0.00149 0.00159 1.89209 A29 1.88913 0.00183 0.00000 0.00153 0.00168 1.89081 A30 1.87227 -0.00201 0.00000 -0.01594 -0.01613 1.85615 A31 1.93929 -0.00437 0.00000 -0.03773 -0.03773 1.90156 A32 1.73078 0.00089 0.00000 -0.00556 -0.00532 1.72546 A33 1.91676 -0.00055 0.00000 0.01128 0.01076 1.92752 A34 1.58799 0.00076 0.00000 0.01662 0.01695 1.60494 A35 1.86854 -0.00040 0.00000 -0.00002 -0.00023 1.86830 A36 2.07676 -0.00039 0.00000 -0.00731 -0.00731 2.06945 A37 2.18834 0.00016 0.00000 -0.00685 -0.00698 2.18136 A38 1.88053 0.00008 0.00000 -0.00027 -0.00092 1.87962 A39 2.28082 -0.00010 0.00000 -0.00012 -0.00040 2.28041 A40 2.12177 0.00003 0.00000 0.00096 0.00066 2.12243 A41 1.90399 0.00078 0.00000 0.00101 0.00102 1.90501 A42 2.12253 -0.00090 0.00000 -0.00346 -0.00333 2.11920 A43 1.87906 0.00014 0.00000 0.00375 0.00331 1.88238 A44 2.28087 0.00081 0.00000 0.00042 0.00055 2.28142 A45 1.92618 -0.00076 0.00000 -0.00088 -0.00145 1.92473 A46 1.71769 0.00038 0.00000 0.00418 0.00481 1.72249 A47 1.60352 0.00085 0.00000 -0.00119 -0.00117 1.60235 A48 1.86621 -0.00051 0.00000 -0.00133 -0.00178 1.86443 A49 2.18202 -0.00006 0.00000 -0.00018 0.00016 2.18219 A50 2.07730 0.00031 0.00000 0.00063 0.00073 2.07803 D1 1.27380 -0.00044 0.00000 -0.02533 -0.02529 1.24851 D2 -2.39033 -0.00076 0.00000 -0.01892 -0.01889 -2.40921 D3 -0.76495 -0.00044 0.00000 -0.01126 -0.01136 -0.77631 D4 -2.90787 -0.00008 0.00000 -0.01987 -0.01981 -2.92768 D5 -0.28881 -0.00040 0.00000 -0.01346 -0.01341 -0.30222 D6 1.33657 -0.00008 0.00000 -0.00580 -0.00589 1.33068 D7 -0.81389 -0.00002 0.00000 -0.01951 -0.01946 -0.83334 D8 1.80517 -0.00034 0.00000 -0.01310 -0.01305 1.79212 D9 -2.85264 -0.00003 0.00000 -0.00544 -0.00553 -2.85817 D10 -3.10728 0.00108 0.00000 0.03248 0.03267 -3.07461 D11 -0.11898 0.00024 0.00000 0.01044 0.01053 -0.10845 D12 0.55968 0.00133 0.00000 0.02583 0.02601 0.58569 D13 -2.73520 0.00049 0.00000 0.00380 0.00386 -2.73133 D14 -1.00917 -0.00033 0.00000 0.00797 0.00828 -1.00089 D15 1.97913 -0.00117 0.00000 -0.01406 -0.01386 1.96527 D16 1.23039 -0.00158 0.00000 -0.09120 -0.09101 1.13937 D17 -3.09865 -0.00180 0.00000 -0.09014 -0.09028 3.09425 D18 -0.85683 -0.00143 0.00000 -0.08637 -0.08626 -0.94309 D19 -1.04350 0.00033 0.00000 -0.06208 -0.06177 -1.10528 D20 0.91065 0.00011 0.00000 -0.06102 -0.06104 0.84960 D21 -3.13072 0.00048 0.00000 -0.05725 -0.05702 3.09545 D22 -3.05184 -0.00047 0.00000 -0.07565 -0.07552 -3.12736 D23 -1.09769 -0.00068 0.00000 -0.07459 -0.07479 -1.17248 D24 1.14413 -0.00031 0.00000 -0.07082 -0.07077 1.07336 D25 -0.00515 0.00024 0.00000 0.02130 0.02143 0.01628 D26 2.98037 -0.00067 0.00000 -0.01097 -0.01099 2.96938 D27 -2.99352 0.00107 0.00000 0.04333 0.04357 -2.94995 D28 -0.00800 0.00016 0.00000 0.01107 0.01115 0.00315 D29 3.08735 -0.00033 0.00000 -0.01440 -0.01447 3.07288 D30 -0.58722 -0.00135 0.00000 -0.01895 -0.01891 -0.60614 D31 0.98445 -0.00052 0.00000 -0.01295 -0.01310 0.97134 D32 0.10181 0.00052 0.00000 0.01749 0.01750 0.11931 D33 2.71042 -0.00049 0.00000 0.01294 0.01306 2.72348 D34 -2.00109 0.00033 0.00000 0.01895 0.01887 -1.98223 D35 2.64724 -0.00040 0.00000 0.01551 0.01557 2.66282 D36 0.52218 -0.00027 0.00000 0.01832 0.01846 0.54064 D37 -1.50387 -0.00051 0.00000 0.01714 0.01709 -1.48677 D38 0.02768 0.00056 0.00000 0.02289 0.02294 0.05062 D39 -2.09738 0.00069 0.00000 0.02571 0.02583 -2.07156 D40 2.15975 0.00045 0.00000 0.02453 0.02446 2.18422 D41 -1.59158 0.00068 0.00000 0.01576 0.01569 -1.57589 D42 2.56655 0.00081 0.00000 0.01858 0.01858 2.58512 D43 0.54050 0.00057 0.00000 0.01740 0.01721 0.55771 D44 -0.79797 -0.00073 0.00000 -0.05010 -0.04971 -0.84768 D45 1.15058 -0.00136 0.00000 -0.04993 -0.04993 1.10065 D46 -3.04338 -0.00084 0.00000 -0.04901 -0.04882 -3.09221 D47 -3.06394 0.00048 0.00000 -0.04384 -0.04361 -3.10755 D48 -1.11539 -0.00014 0.00000 -0.04367 -0.04383 -1.15922 D49 0.97383 0.00038 0.00000 -0.04274 -0.04272 0.93111 D50 1.22946 -0.00010 0.00000 -0.05295 -0.05270 1.17677 D51 -3.10517 -0.00072 0.00000 -0.05278 -0.05292 3.12509 D52 -1.01595 -0.00020 0.00000 -0.05186 -0.05181 -1.06776 D53 -0.00163 -0.00060 0.00000 -0.02555 -0.02555 -0.02719 D54 2.12078 -0.00075 0.00000 -0.02081 -0.02076 2.10002 D55 -2.13776 -0.00102 0.00000 -0.03799 -0.03803 -2.17579 D56 1.90835 -0.00091 0.00000 -0.03700 -0.03749 1.87086 D57 -1.24584 0.00009 0.00000 0.01687 0.01645 -1.22938 D58 -0.08360 -0.00054 0.00000 -0.04705 -0.04699 -0.13059 D59 3.04540 0.00045 0.00000 0.00683 0.00695 3.05235 D60 -2.69450 0.00040 0.00000 -0.02248 -0.02246 -2.71696 D61 0.43449 0.00140 0.00000 0.03140 0.03148 0.46598 D62 -0.06259 0.00009 0.00000 0.06170 0.06198 -0.00061 D63 -1.91315 0.00022 0.00000 0.05791 0.05792 -1.85523 D64 1.81572 0.00057 0.00000 0.05921 0.05925 1.87497 D65 1.80007 0.00068 0.00000 0.06015 0.06039 1.86046 D66 -0.05049 0.00081 0.00000 0.05636 0.05633 0.00583 D67 -2.60481 0.00117 0.00000 0.05766 0.05766 -2.54715 D68 -1.91553 -0.00058 0.00000 0.03361 0.03393 -1.88160 D69 2.51709 -0.00045 0.00000 0.02981 0.02987 2.54697 D70 -0.03722 -0.00009 0.00000 0.03112 0.03120 -0.00602 D71 0.19250 0.00012 0.00000 0.01768 0.01756 0.21006 D72 -2.93788 -0.00077 0.00000 -0.03026 -0.03048 -2.96836 D73 2.95431 -0.00075 0.00000 -0.00116 -0.00089 2.95341 D74 -0.22400 0.00033 0.00000 0.01700 0.01720 -0.20679 D75 -1.82833 -0.00003 0.00000 -0.04725 -0.04684 -1.87517 D76 0.16787 -0.00085 0.00000 -0.04694 -0.04703 0.12084 D77 2.76386 -0.00130 0.00000 -0.04841 -0.04842 2.71545 D78 1.27203 0.00113 0.00000 -0.02696 -0.02657 1.24546 D79 -3.01496 0.00031 0.00000 -0.02664 -0.02676 -3.04171 D80 -0.41896 -0.00014 0.00000 -0.02812 -0.02815 -0.44711 Item Value Threshold Converged? Maximum Force 0.023434 0.000450 NO RMS Force 0.002397 0.000300 NO Maximum Displacement 0.242110 0.001800 NO RMS Displacement 0.054952 0.001200 NO Predicted change in Energy=-2.074605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011892 -0.071043 -0.025083 2 6 0 -0.035119 0.000098 1.482335 3 6 0 1.143410 0.015198 2.259281 4 6 0 1.125984 0.001961 3.643230 5 6 0 -0.072873 -0.047017 4.379410 6 6 0 -0.079068 -0.149330 5.889354 7 8 0 -1.223269 0.403623 6.511625 8 1 0 -1.796037 0.777331 5.836202 9 1 0 0.813264 0.360660 6.285888 10 1 0 0.005385 -1.202596 6.193957 11 1 0 -0.925366 0.483736 3.953790 12 1 0 2.064358 -0.149095 4.174267 13 1 0 2.096981 -0.129337 1.754012 14 1 0 -0.893612 0.519751 1.902561 15 1 0 0.330325 -1.063023 -0.366602 16 1 0 -0.965627 0.142191 -0.466936 17 1 0 0.727597 0.658597 -0.423830 18 6 0 -0.973331 -1.770343 2.165569 19 6 0 0.043601 -2.751175 1.726576 20 8 0 0.711847 -3.208982 2.865695 21 6 0 0.011461 -2.797986 4.004840 22 8 0 0.280394 -3.228537 5.096067 23 6 0 -0.997371 -1.802670 3.582234 24 1 0 -1.880086 -1.656566 4.192514 25 8 0 0.350070 -3.122499 0.623679 26 1 0 -1.836265 -1.601089 1.533714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509828 0.000000 3 C 2.550704 1.411667 0.000000 4 C 3.834456 2.453086 1.384122 0.000000 5 C 4.405374 2.897704 2.445028 1.407700 0.000000 6 C 5.915654 4.409770 3.833921 2.553451 1.513419 7 O 6.669294 5.183463 4.882056 3.729345 2.464311 8 H 6.192173 4.760366 4.692074 3.734773 2.402308 9 H 6.376277 4.891204 4.054861 2.685162 2.141517 10 H 6.321148 4.862869 4.273149 3.035278 2.152689 11 H 4.125247 2.671055 2.714907 2.129927 1.090685 12 H 4.674746 3.417098 2.131270 1.088745 2.149479 13 H 2.741564 2.153233 1.088800 2.128197 3.407016 14 H 2.210156 1.087953 2.128681 2.716027 2.670134 15 H 1.096385 2.163873 2.952784 4.224455 4.870263 16 H 1.093730 2.164646 3.449119 4.613888 4.931519 17 H 1.097090 2.156113 2.790331 4.138945 4.920341 18 C 2.942319 2.116958 2.770836 3.119562 2.946484 19 C 3.201941 2.763215 3.024265 3.524894 3.789930 20 O 4.323563 3.573491 3.308976 3.329598 3.592373 21 C 4.865850 3.767555 3.498898 3.035231 2.777633 22 O 6.022295 4.856202 4.394766 3.641686 3.280315 23 C 4.126728 2.930099 3.104480 2.787302 2.138341 24 H 4.886879 3.673351 3.959004 3.476907 2.427261 25 O 3.137936 3.261330 3.626255 4.413840 4.872678 26 H 2.861218 2.410512 3.466597 3.974261 3.690891 6 7 8 9 10 6 C 0.000000 7 O 1.414982 0.000000 8 H 1.951796 0.961205 0.000000 9 H 1.101628 2.049456 2.680351 0.000000 10 H 1.099675 2.047057 2.700596 1.762070 0.000000 11 H 2.205312 2.576370 2.094693 2.911470 2.954380 12 H 2.745141 4.071515 4.303829 2.506796 3.070567 13 H 4.672970 5.826062 5.713310 4.735602 5.023921 14 H 4.123793 4.622297 4.044038 4.706621 4.710706 15 H 6.335568 7.202410 6.810514 6.820243 6.570084 16 H 6.424437 6.988207 6.389252 6.986616 6.864315 17 H 6.415587 7.209121 6.750617 6.716876 6.912362 18 C 4.158601 4.865881 4.543240 4.970928 4.184272 19 C 4.910536 5.869788 5.720459 5.573439 4.728324 20 O 4.373731 5.485289 5.568131 4.944729 3.949937 21 C 3.251918 4.249569 4.404978 3.977827 2.708790 22 O 3.200005 4.178205 4.572345 3.818633 2.320653 23 C 2.983222 3.674247 3.517761 3.907446 2.861242 24 H 2.897360 3.170814 2.938134 3.963023 2.786909 25 O 6.062279 7.041082 6.854549 6.663899 5.901935 26 H 4.915989 5.401318 4.916290 5.783738 5.026763 11 12 13 14 15 11 H 0.000000 12 H 3.063908 0.000000 13 H 3.788069 2.420556 0.000000 14 H 2.051791 3.789142 3.063827 0.000000 15 H 4.757627 4.945870 2.913734 3.025277 0.000000 16 H 4.434083 5.550354 3.792876 2.400470 1.772596 17 H 4.682566 4.856110 2.690548 2.838960 1.767788 18 C 2.877656 3.986336 3.505581 2.306525 2.934571 19 C 4.045248 4.104323 3.330339 3.407096 2.704341 20 O 4.183369 3.592291 3.555088 4.172359 3.898518 21 C 3.413202 3.355550 4.066609 4.030647 4.713944 22 O 4.066894 3.676303 4.906564 5.062256 5.876453 23 C 2.317518 3.529731 3.964525 2.868049 4.231213 24 H 2.355711 4.222729 4.908746 3.309588 5.101348 25 O 5.071618 4.938278 3.645322 4.055648 2.285276 26 H 3.321596 4.929064 4.205356 2.350023 2.931693 16 17 18 19 20 16 H 0.000000 17 H 1.770745 0.000000 18 C 3.253909 3.936736 0.000000 19 C 3.768501 4.088844 1.479493 0.000000 20 O 5.015048 5.077341 2.323722 1.397759 0.000000 21 C 5.440231 5.663385 2.325679 2.278971 1.398967 22 O 6.622792 6.766023 3.505136 3.411366 2.271804 23 C 4.492134 5.008183 1.417238 2.329540 2.326493 24 H 5.077621 5.785380 2.223433 3.313547 3.299782 25 O 3.684929 3.941635 2.440726 1.203406 2.272663 26 H 2.792782 3.938470 1.082840 2.212192 3.294294 21 22 23 24 25 21 C 0.000000 22 O 1.203527 0.000000 23 C 1.478849 2.440793 0.000000 24 H 2.217208 2.820492 1.083039 0.000000 25 O 3.413533 4.474187 3.508646 4.456359 0.000000 26 H 3.309550 4.451876 2.222794 2.659740 2.814768 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 -2.803904 -1.933986 -0.263417 2 6 0 -1.327597 -1.642128 -0.141283 3 6 0 -0.716357 -1.432484 1.113802 4 6 0 0.617472 -1.087505 1.246785 5 6 0 1.460151 -0.901185 0.134672 6 6 0 2.893217 -0.439142 0.287242 7 8 0 3.760943 -0.862431 -0.747193 8 1 0 3.266186 -1.405587 -1.366961 9 1 0 3.288274 -0.810177 1.246328 10 1 0 2.929287 0.658600 0.341503 11 1 0 1.276878 -1.545554 -0.726022 12 1 0 0.981345 -0.783424 2.226833 13 1 0 -1.352315 -1.383367 1.996203 14 1 0 -0.696923 -2.072584 -0.916266 15 1 0 -3.404755 -1.043574 -0.043865 16 1 0 -3.062437 -2.278196 -1.268865 17 1 0 -3.103046 -2.714919 0.446700 18 6 0 -0.971954 0.209845 -1.103168 19 6 0 -1.748177 1.088249 -0.200515 20 8 0 -0.837423 1.827503 0.559592 21 6 0 0.442112 1.680318 0.013483 22 8 0 1.361088 2.368904 0.373774 23 6 0 0.389739 0.580999 -0.974315 24 1 0 1.118831 0.557859 -1.774854 25 8 0 -2.936067 1.193119 -0.038944 26 1 0 -1.437860 -0.133724 -2.018282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0415384 0.5736809 0.4345042 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 930.4059401691 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= 9.72D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999953 0.000919 -0.000429 -0.009685 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) = -689.092926540 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000927242 0.000535703 -0.000792940 2 6 -0.007867630 -0.009805535 0.003999887 3 6 0.005045399 0.001801673 0.003560527 4 6 0.005153451 0.000929462 -0.004569432 5 6 -0.009556924 -0.008774578 -0.003753729 6 6 0.006415507 -0.002384170 0.000654659 7 8 -0.003296205 -0.001983948 0.003925574 8 1 -0.003604444 0.004111804 -0.003020815 9 1 0.000329338 0.000475392 -0.001208825 10 1 0.000860487 0.000725955 -0.000971062 11 1 0.001167018 0.002688472 0.001403606 12 1 -0.000067068 0.000228461 -0.000146535 13 1 -0.000119050 0.000280102 -0.000198574 14 1 0.001182197 0.002901823 -0.001469043 15 1 0.000122974 0.000792084 0.000685786 16 1 -0.000306168 -0.000153698 0.000090021 17 1 -0.000339773 0.000740568 0.000360105 18 6 0.003436082 0.008369943 -0.009488084 19 6 0.001369738 0.000280655 0.000778139 20 8 -0.001204346 -0.000446676 -0.000161712 21 6 -0.000141430 -0.001900522 0.000754091 22 8 0.000101743 -0.000304208 -0.000429319 23 6 0.003118460 0.007341243 0.009193370 24 1 -0.000845778 -0.002428432 -0.000557103 25 8 -0.000348658 -0.001848886 0.000252921 26 1 -0.001532164 -0.002172686 0.001108488 ------------------------------------------------------------------- Cartesian Forces: Max 0.009805535 RMS 0.003472945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006809445 RMS 0.001406622 Search for a saddle point. Step number 3 out of a maximum of 156 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 --- -0.00224 0.00525 0.01136 0.01205 0.01310 Eigenvalues --- 0.01435 0.01511 0.01622 0.02031 0.02115 Eigenvalues --- 0.02220 0.03020 0.03494 0.03619 0.03844 Eigenvalues --- 0.04153 0.04738 0.04832 0.04862 0.05482 Eigenvalues --- 0.06302 0.06307 0.06506 0.06559 0.06665 Eigenvalues --- 0.07354 0.07857 0.08016 0.09171 0.11130 Eigenvalues --- 0.12460 0.12549 0.12634 0.14351 0.15788 Eigenvalues --- 0.15886 0.15938 0.15989 0.15992 0.16000 Eigenvalues --- 0.16459 0.17999 0.20287 0.21820 0.23137 Eigenvalues --- 0.24991 0.25017 0.32313 0.33583 0.34719 Eigenvalues --- 0.34813 0.34813 0.34813 0.34821 0.35117 Eigenvalues --- 0.35136 0.35170 0.35181 0.35214 0.35499 Eigenvalues --- 0.35737 0.35738 0.35891 0.37730 0.40321 Eigenvalues --- 0.40907 0.44329 0.44378 0.45288 0.47251 Eigenvalues --- 1.03535 1.03535 Eigenvectors required to have negative eigenvalues: D80 D78 D24 D18 D23 1 0.19767 0.19249 0.18354 0.18076 0.17534 D79 D62 D17 D21 D65 1 0.17467 -0.17373 0.17256 0.17116 -0.16935 RFO step: Lambda0=2.012013208D-03 Lambda=-4.83006581D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11688795 RMS(Int)= 0.00577762 Iteration 2 RMS(Cart)= 0.00804420 RMS(Int)= 0.00105772 Iteration 3 RMS(Cart)= 0.00002026 RMS(Int)= 0.00105765 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00105765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85316 -0.00042 0.00000 -0.00550 -0.00550 2.84766 R2 2.07187 -0.00089 0.00000 -0.00219 -0.00219 2.06968 R3 2.06685 0.00021 0.00000 0.00192 0.00192 2.06877 R4 2.07320 0.00014 0.00000 0.00131 0.00131 2.07451 R5 2.66766 0.00361 0.00000 0.00494 0.00512 2.67278 R6 2.05593 -0.00011 0.00000 -0.00136 -0.00136 2.05457 R7 4.00047 -0.00397 0.00000 -0.14736 -0.14736 3.85311 R8 2.61561 -0.00392 0.00000 -0.00918 -0.00789 2.60773 R9 2.05753 -0.00005 0.00000 -0.00042 -0.00042 2.05711 R10 2.66017 0.00501 0.00000 0.01270 0.01389 2.67406 R11 2.05743 -0.00016 0.00000 -0.00080 -0.00080 2.05663 R12 2.85995 -0.00069 0.00000 -0.00319 -0.00319 2.85676 R13 2.06110 -0.00015 0.00000 -0.00143 -0.00143 2.05967 R14 4.04088 -0.00561 0.00000 -0.06481 -0.06564 3.97524 R15 2.67393 0.00681 0.00000 0.03786 0.03786 2.71179 R16 2.08178 0.00005 0.00000 0.00245 0.00245 2.08423 R17 2.07808 -0.00090 0.00000 -0.00407 -0.00407 2.07402 R18 1.81642 0.00587 0.00000 -0.04184 -0.04184 1.77457 R19 2.79584 0.00138 0.00000 0.00828 0.00788 2.80371 R20 2.67819 0.00500 0.00000 0.01517 0.01298 2.69117 R21 2.04627 0.00023 0.00000 0.00016 0.00016 2.04643 R22 2.64138 -0.00005 0.00000 -0.00321 -0.00265 2.63873 R23 2.27411 0.00025 0.00000 -0.00029 -0.00029 2.27381 R24 2.64366 -0.00015 0.00000 -0.00095 -0.00018 2.64348 R25 2.27434 -0.00026 0.00000 -0.00005 -0.00005 2.27429 R26 2.79462 0.00099 0.00000 0.00317 0.00311 2.79773 R27 2.04665 0.00005 0.00000 -0.00004 -0.00004 2.04660 A1 1.94193 -0.00039 0.00000 -0.01073 -0.01075 1.93118 A2 1.94586 -0.00008 0.00000 0.00063 0.00064 1.94649 A3 1.93035 -0.00060 0.00000 -0.00306 -0.00308 1.92727 A4 1.88613 0.00035 0.00000 0.00959 0.00960 1.89573 A5 1.87449 0.00058 0.00000 0.00237 0.00232 1.87682 A6 1.88237 0.00020 0.00000 0.00188 0.00188 1.88425 A7 2.12234 -0.00162 0.00000 -0.01164 -0.01086 2.11148 A8 2.01830 -0.00033 0.00000 0.00114 0.00084 2.01913 A9 1.87195 0.00037 0.00000 -0.00718 -0.00550 1.86645 A10 2.02760 0.00088 0.00000 -0.00421 -0.00496 2.02264 A11 1.77349 0.00160 0.00000 0.01003 0.00793 1.78143 A12 1.49581 0.00040 0.00000 0.03000 0.02979 1.52559 A13 2.14087 -0.00126 0.00000 -0.02339 -0.02414 2.11673 A14 2.06500 0.00039 0.00000 0.01005 0.01004 2.07505 A15 2.06435 0.00083 0.00000 0.00815 0.00815 2.07250 A16 2.13407 -0.00094 0.00000 0.00428 0.00457 2.13863 A17 2.06936 0.00032 0.00000 -0.00387 -0.00460 2.06476 A18 2.06475 0.00060 0.00000 -0.00590 -0.00613 2.05862 A19 2.12657 -0.00076 0.00000 -0.03044 -0.03060 2.09597 A20 2.03157 0.00033 0.00000 0.02088 0.02033 2.05190 A21 1.77400 0.00183 0.00000 0.03286 0.03049 1.80449 A22 2.00318 -0.00025 0.00000 -0.01329 -0.01360 1.98958 A23 1.89091 -0.00126 0.00000 0.00108 0.00410 1.89500 A24 1.48683 0.00091 0.00000 0.01591 0.01493 1.50176 A25 1.99946 -0.00163 0.00000 -0.02905 -0.02902 1.97044 A26 1.90129 -0.00036 0.00000 -0.00823 -0.00812 1.89317 A27 1.91856 -0.00075 0.00000 -0.00667 -0.00659 1.91197 A28 1.89209 0.00145 0.00000 0.02689 0.02670 1.91879 A29 1.89081 0.00117 0.00000 0.02338 0.02318 1.91399 A30 1.85615 0.00028 0.00000 -0.00423 -0.00453 1.85161 A31 1.90156 0.00247 0.00000 0.01366 0.01366 1.91522 A32 1.72546 0.00200 0.00000 0.04298 0.04586 1.77132 A33 1.92752 -0.00044 0.00000 -0.00079 -0.00481 1.92272 A34 1.60494 0.00062 0.00000 0.00008 0.00140 1.60634 A35 1.86830 -0.00118 0.00000 -0.00302 -0.00439 1.86392 A36 2.06945 0.00049 0.00000 -0.01736 -0.01768 2.05177 A37 2.18136 -0.00046 0.00000 -0.00347 -0.00251 2.17885 A38 1.87962 0.00021 0.00000 0.00519 0.00358 1.88320 A39 2.28041 0.00101 0.00000 -0.00081 -0.00005 2.28036 A40 2.12243 -0.00117 0.00000 -0.00509 -0.00445 2.11798 A41 1.90501 0.00139 0.00000 0.00425 0.00420 1.90922 A42 2.11920 -0.00038 0.00000 -0.00547 -0.00568 2.11352 A43 1.88238 -0.00017 0.00000 -0.00107 -0.00304 1.87933 A44 2.28142 0.00056 0.00000 0.00792 0.00756 2.28898 A45 1.92473 -0.00112 0.00000 0.00478 0.00061 1.92533 A46 1.72249 0.00168 0.00000 -0.01309 -0.01097 1.71153 A47 1.60235 0.00077 0.00000 0.04531 0.04725 1.64959 A48 1.86443 -0.00021 0.00000 -0.00237 -0.00290 1.86153 A49 2.18219 -0.00002 0.00000 -0.02074 -0.02058 2.16160 A50 2.07803 -0.00052 0.00000 -0.00101 -0.00133 2.07671 D1 1.24851 0.00081 0.00000 -0.01951 -0.01987 1.22864 D2 -2.40921 -0.00112 0.00000 -0.05104 -0.05110 -2.46031 D3 -0.77631 -0.00059 0.00000 -0.01943 -0.01897 -0.79528 D4 -2.92768 0.00093 0.00000 -0.01424 -0.01462 -2.94230 D5 -0.30222 -0.00100 0.00000 -0.04577 -0.04584 -0.34806 D6 1.33068 -0.00047 0.00000 -0.01416 -0.01371 1.31696 D7 -0.83334 0.00074 0.00000 -0.01350 -0.01389 -0.84723 D8 1.79212 -0.00120 0.00000 -0.04503 -0.04511 1.74700 D9 -2.85817 -0.00066 0.00000 -0.01342 -0.01299 -2.87115 D10 -3.07461 -0.00074 0.00000 -0.00717 -0.00623 -3.08084 D11 -0.10845 -0.00090 0.00000 -0.04104 -0.04116 -0.14960 D12 0.58569 0.00154 0.00000 0.02305 0.02346 0.60915 D13 -2.73133 0.00138 0.00000 -0.01082 -0.01147 -2.74280 D14 -1.00089 0.00011 0.00000 -0.01504 -0.01318 -1.01407 D15 1.96527 -0.00004 0.00000 -0.04891 -0.04811 1.91716 D16 1.13937 0.00057 0.00000 0.11428 0.11499 1.25437 D17 3.09425 0.00005 0.00000 0.13065 0.13017 -3.05876 D18 -0.94309 -0.00031 0.00000 0.12653 0.12643 -0.81666 D19 -1.10528 0.00137 0.00000 0.12587 0.12602 -0.97926 D20 0.84960 0.00085 0.00000 0.14224 0.14119 0.99079 D21 3.09545 0.00050 0.00000 0.13812 0.13745 -3.05029 D22 -3.12736 0.00038 0.00000 0.12425 0.12473 -3.00263 D23 -1.17248 -0.00015 0.00000 0.14062 0.13991 -1.03257 D24 1.07336 -0.00050 0.00000 0.13650 0.13617 1.20953 D25 0.01628 -0.00016 0.00000 -0.01192 -0.01244 0.00384 D26 2.96938 -0.00020 0.00000 -0.04674 -0.04824 2.92114 D27 -2.94995 0.00004 0.00000 0.02175 0.02226 -2.92769 D28 0.00315 -0.00001 0.00000 -0.01307 -0.01354 -0.01039 D29 3.07288 0.00003 0.00000 -0.03598 -0.03728 3.03561 D30 -0.60614 -0.00139 0.00000 -0.08547 -0.08676 -0.69290 D31 0.97134 0.00063 0.00000 -0.04668 -0.04916 0.92218 D32 0.11931 0.00011 0.00000 -0.00146 -0.00175 0.11756 D33 2.72348 -0.00132 0.00000 -0.05095 -0.05124 2.67224 D34 -1.98223 0.00070 0.00000 -0.01215 -0.01364 -1.99587 D35 2.66282 -0.00012 0.00000 -0.00091 -0.00019 2.66262 D36 0.54064 -0.00062 0.00000 -0.00971 -0.00903 0.53161 D37 -1.48677 -0.00033 0.00000 0.00382 0.00457 -1.48220 D38 0.05062 0.00111 0.00000 0.03803 0.03772 0.08834 D39 -2.07156 0.00062 0.00000 0.02923 0.02888 -2.04268 D40 2.18422 0.00091 0.00000 0.04276 0.04248 2.22670 D41 -1.57589 0.00075 0.00000 0.02384 0.02344 -1.55244 D42 2.58512 0.00026 0.00000 0.01505 0.01461 2.59973 D43 0.55771 0.00055 0.00000 0.02857 0.02821 0.58592 D44 -0.84768 -0.00047 0.00000 0.14990 0.14997 -0.69771 D45 1.10065 -0.00029 0.00000 0.14276 0.14195 1.24259 D46 -3.09221 -0.00046 0.00000 0.14891 0.14850 -2.94371 D47 -3.10755 0.00001 0.00000 0.16566 0.16558 -2.94197 D48 -1.15922 0.00019 0.00000 0.15852 0.15756 -1.00166 D49 0.93111 0.00002 0.00000 0.16467 0.16411 1.09522 D50 1.17677 0.00005 0.00000 0.17444 0.17473 1.35149 D51 3.12509 0.00023 0.00000 0.16729 0.16671 -2.99138 D52 -1.06776 0.00006 0.00000 0.17344 0.17326 -0.89450 D53 -0.02719 -0.00119 0.00000 -0.06434 -0.06432 -0.09151 D54 2.10002 -0.00167 0.00000 -0.07457 -0.07497 2.02505 D55 -2.17579 0.00002 0.00000 -0.05332 -0.05295 -2.22874 D56 1.87086 -0.00001 0.00000 0.10583 0.10298 1.97385 D57 -1.22938 -0.00124 0.00000 0.12629 0.12399 -1.10539 D58 -0.13059 0.00002 0.00000 0.09006 0.09051 -0.04007 D59 3.05235 -0.00121 0.00000 0.11052 0.11152 -3.11932 D60 -2.71696 0.00196 0.00000 0.12644 0.12593 -2.59104 D61 0.46598 0.00073 0.00000 0.14690 0.14693 0.61291 D62 -0.00061 -0.00003 0.00000 -0.16251 -0.16285 -0.16346 D63 -1.85523 -0.00137 0.00000 -0.14839 -0.14918 -2.00441 D64 1.87497 0.00006 0.00000 -0.10924 -0.11074 1.76423 D65 1.86046 0.00152 0.00000 -0.11483 -0.11420 1.74626 D66 0.00583 0.00017 0.00000 -0.10072 -0.10053 -0.09469 D67 -2.54715 0.00160 0.00000 -0.06156 -0.06209 -2.60924 D68 -1.88160 -0.00022 0.00000 -0.15981 -0.15914 -2.04074 D69 2.54697 -0.00157 0.00000 -0.14570 -0.14547 2.40150 D70 -0.00602 -0.00013 0.00000 -0.10654 -0.10703 -0.11305 D71 0.21006 0.00005 0.00000 -0.04052 -0.04160 0.16847 D72 -2.96836 0.00121 0.00000 -0.05866 -0.06015 -3.02851 D73 2.95341 -0.00035 0.00000 -0.09152 -0.08966 2.86376 D74 -0.20679 0.00012 0.00000 -0.02207 -0.02113 -0.22793 D75 -1.87517 0.00029 0.00000 0.07869 0.08189 -1.79328 D76 0.12084 -0.00032 0.00000 0.07791 0.07735 0.19818 D77 2.71545 -0.00146 0.00000 0.03368 0.03347 2.74892 D78 1.24546 0.00081 0.00000 0.15668 0.15962 1.40507 D79 -3.04171 0.00019 0.00000 0.15590 0.15507 -2.88665 D80 -0.44711 -0.00095 0.00000 0.11167 0.11119 -0.33591 Item Value Threshold Converged? Maximum Force 0.006809 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.698134 0.001800 NO RMS Displacement 0.117173 0.001200 NO Predicted change in Energy=-1.716398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058043 -0.065041 -0.027004 2 6 0 -0.074153 -0.009275 1.478795 3 6 0 1.130325 0.044658 2.218239 4 6 0 1.125513 0.024297 3.598029 5 6 0 -0.068141 -0.055427 4.353805 6 6 0 -0.005004 -0.212271 5.856053 7 8 0 -1.154245 0.329880 6.522828 8 1 0 -1.708678 0.760746 5.899291 9 1 0 0.910191 0.283405 6.220976 10 1 0 0.102447 -1.274551 6.110166 11 1 0 -0.926032 0.518543 4.003771 12 1 0 2.068634 -0.142426 4.114912 13 1 0 2.074924 -0.096312 1.695877 14 1 0 -0.926734 0.498978 1.922482 15 1 0 0.310967 -1.036242 -0.373589 16 1 0 -1.056094 0.099306 -0.445753 17 1 0 0.610093 0.706235 -0.431801 18 6 0 -0.895783 -1.758329 2.129312 19 6 0 0.189831 -2.724224 1.829748 20 8 0 0.687125 -3.201172 3.044255 21 6 0 -0.145792 -2.778042 4.085430 22 8 0 -0.089042 -3.289015 5.173595 23 6 0 -1.045436 -1.733639 3.545319 24 1 0 -1.983580 -1.537055 4.049468 25 8 0 0.675747 -3.056784 0.780414 26 1 0 -1.710496 -1.684384 1.419734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506918 0.000000 3 C 2.542709 1.414374 0.000000 4 C 3.814401 2.435462 1.379949 0.000000 5 C 4.380832 2.875387 2.450915 1.415049 0.000000 6 C 5.885138 4.382508 3.819513 2.536278 1.511732 7 O 6.652663 5.169515 4.881608 3.720904 2.456164 8 H 6.207052 4.775499 4.703495 3.724353 2.397087 9 H 6.332152 4.852100 4.015889 2.644494 2.135010 10 H 6.257278 4.804342 4.236029 3.007407 2.144799 11 H 4.164268 2.716578 2.764290 2.148894 1.089928 12 H 4.656632 3.399762 2.124334 1.088321 2.151847 13 H 2.742051 2.161765 1.088577 2.129345 3.414525 14 H 2.207541 1.087232 2.127292 2.691560 2.637400 15 H 1.095226 2.152743 2.925280 4.190701 4.842930 16 H 1.094745 2.163304 3.446776 4.595346 4.902627 17 H 1.097786 2.151865 2.780474 4.119493 4.893072 18 C 2.866833 2.038979 2.713629 3.069287 2.921170 19 C 3.252726 2.750237 2.949943 3.399513 3.682376 20 O 4.452329 3.635714 3.378483 3.301893 3.490137 21 C 4.927494 3.803387 3.616976 3.115587 2.736912 22 O 6.118922 4.940493 4.618915 3.864660 3.335953 23 C 4.064562 2.861354 3.107640 2.793947 2.103604 24 H 4.742589 3.548011 3.943555 3.508287 2.440645 25 O 3.184478 3.215182 3.448612 4.199322 4.725530 26 H 2.728722 2.342455 3.420155 3.963270 3.736255 6 7 8 9 10 6 C 0.000000 7 O 1.435016 0.000000 8 H 1.962431 0.939063 0.000000 9 H 1.102926 2.086905 2.681382 0.000000 10 H 1.097523 2.079366 2.732595 1.758396 0.000000 11 H 2.193930 2.536399 2.064992 2.888426 2.951246 12 H 2.708583 4.050689 4.274086 2.441070 3.021362 13 H 4.652592 5.823111 5.720042 4.687996 4.976430 14 H 4.102248 4.609071 4.061400 4.679510 4.662758 15 H 6.291836 7.181483 6.830604 6.751949 6.491482 16 H 6.396454 6.973085 6.412718 6.953089 6.797777 17 H 6.384286 7.184803 6.742581 6.672952 6.854090 18 C 4.131873 4.871386 4.606439 4.916496 4.132517 19 C 4.749631 5.758393 5.684236 5.370999 4.520085 20 O 4.161583 5.287669 5.439476 4.720550 3.667905 21 C 3.120594 4.076403 4.272672 3.879190 2.534100 22 O 3.152644 4.006431 4.421586 3.854564 2.229776 23 C 2.955765 3.624294 3.493284 3.879701 2.847250 24 H 2.988906 3.207920 2.962652 4.050115 2.943958 25 O 5.858053 6.913297 6.816299 6.388391 5.649007 26 H 4.975615 5.514367 5.103440 5.813099 5.045283 11 12 13 14 15 11 H 0.000000 12 H 3.068755 0.000000 13 H 3.835383 2.419484 0.000000 14 H 2.081381 3.767012 3.068496 0.000000 15 H 4.807162 4.902545 2.877099 3.026672 0.000000 16 H 4.471123 5.533718 3.798436 2.405204 1.778633 17 H 4.697788 4.849760 2.704962 2.819121 1.768923 18 C 2.949348 3.916825 3.431511 2.266973 2.870918 19 C 4.060427 3.926520 3.236884 3.412381 2.778246 20 O 4.166441 3.522896 3.658451 4.189752 4.063259 21 C 3.388645 3.442531 4.222940 4.003383 4.808882 22 O 4.070202 3.959470 5.193326 5.061655 6.000521 23 C 2.301469 3.543138 3.979689 2.762656 4.205239 24 H 2.312137 4.285990 4.907809 3.128326 5.007913 25 O 5.073332 4.642466 3.400024 4.063952 2.355288 26 H 3.485042 4.891160 4.114320 2.373627 2.778922 16 17 18 19 20 16 H 0.000000 17 H 1.773341 0.000000 18 C 3.179224 3.860186 0.000000 19 C 3.834391 4.130287 1.483661 0.000000 20 O 5.110003 5.230366 2.329059 1.396356 0.000000 21 C 5.444209 5.754731 2.329957 2.281150 1.398869 22 O 6.632721 6.918908 3.501642 3.402657 2.268092 23 C 4.391863 4.950884 1.424108 2.334594 2.325185 24 H 4.872876 5.642807 2.217941 3.325695 3.303393 25 O 3.803113 3.953996 2.444426 1.203251 2.268470 26 H 2.662674 3.811610 1.082925 2.204681 3.269297 21 22 23 24 25 21 C 0.000000 22 O 1.203502 0.000000 23 C 1.480493 2.446460 0.000000 24 H 2.217839 2.814658 1.083016 0.000000 25 O 3.416981 4.465297 3.515379 4.479767 0.000000 26 H 3.278769 4.392656 2.227744 2.647978 2.826016 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 -2.926744 -1.765422 -0.432768 2 6 0 -1.447217 -1.551129 -0.243345 3 6 0 -0.886687 -1.445799 1.050937 4 6 0 0.455178 -1.178935 1.231051 5 6 0 1.345862 -0.991062 0.147654 6 6 0 2.773730 -0.566565 0.405202 7 8 0 3.679776 -1.005349 -0.617451 8 1 0 3.225187 -1.552737 -1.230276 9 1 0 3.086937 -0.969024 1.383147 10 1 0 2.821178 0.526112 0.496640 11 1 0 1.225471 -1.636823 -0.722083 12 1 0 0.797141 -0.902045 2.226458 13 1 0 -1.553287 -1.380203 1.909041 14 1 0 -0.806251 -1.990081 -1.003974 15 1 0 -3.485676 -0.864182 -0.159121 16 1 0 -3.165748 -2.023598 -1.469440 17 1 0 -3.280910 -2.582063 0.209725 18 6 0 -1.002333 0.267929 -1.049907 19 6 0 -1.615374 1.187858 -0.060382 20 8 0 -0.584814 1.885104 0.573342 21 6 0 0.620861 1.637238 -0.091296 22 8 0 1.584364 2.335816 0.087782 23 6 0 0.403064 0.493831 -1.006197 24 1 0 1.060695 0.370412 -1.857792 25 8 0 -2.764381 1.337676 0.263883 26 1 0 -1.566333 0.050588 -1.948458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0374499 0.5896876 0.4402555 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 934.1507985873 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= 9.97D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999440 -0.004019 0.001261 0.033207 Ang= -3.84 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) = -689.093093722 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 0.001124165 0.001688644 -0.002892984 2 6 -0.014199749 -0.017205095 0.003691201 3 6 0.007176939 0.001318267 0.011442194 4 6 0.006977131 -0.001173398 -0.008870528 5 6 -0.010532737 -0.012464391 -0.004396309 6 6 -0.004245427 0.006125857 0.000353987 7 8 0.023766470 -0.021413822 0.020533193 8 1 -0.015454008 0.014898572 -0.020360285 9 1 -0.002792934 0.002170036 0.000803010 10 1 -0.003216099 0.001504926 0.003368316 11 1 0.002500416 0.003814896 -0.000739603 12 1 0.000369662 0.001548984 0.000563346 13 1 -0.000278056 0.001508622 -0.000360610 14 1 0.001156338 0.005598123 -0.002077982 15 1 0.000353812 0.000552126 -0.000153185 16 1 0.000338693 -0.000534689 -0.000110717 17 1 -0.000997205 0.000306459 -0.000076855 18 6 0.008124652 0.017100203 -0.015078889 19 6 0.004855272 -0.001074430 0.001145858 20 8 0.000762605 0.000920557 -0.002091831 21 6 -0.009467453 -0.008834243 -0.004117490 22 8 0.003038306 0.004300937 0.001031654 23 6 0.006964497 0.008375849 0.015501557 24 1 -0.000718680 -0.003730220 0.000489825 25 8 -0.002258310 -0.002355473 0.000218384 26 1 -0.003348301 -0.002947298 0.002184743 ------------------------------------------------------------------- Cartesian Forces: Max 0.023766470 RMS 0.007878186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029479248 RMS 0.003229880 Search for a saddle point. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00233 0.00386 0.01139 0.01273 0.01322 Eigenvalues --- 0.01441 0.01518 0.01621 0.02033 0.02115 Eigenvalues --- 0.02219 0.03071 0.03500 0.03594 0.03835 Eigenvalues --- 0.04164 0.04731 0.04829 0.04858 0.05484 Eigenvalues --- 0.06302 0.06307 0.06527 0.06551 0.06686 Eigenvalues --- 0.07351 0.07853 0.08006 0.09173 0.11110 Eigenvalues --- 0.12461 0.12520 0.12681 0.14345 0.15744 Eigenvalues --- 0.15856 0.15915 0.15992 0.15993 0.15997 Eigenvalues --- 0.16399 0.18018 0.20268 0.21911 0.23091 Eigenvalues --- 0.24953 0.24976 0.32307 0.33606 0.34759 Eigenvalues --- 0.34813 0.34813 0.34813 0.34823 0.35135 Eigenvalues --- 0.35136 0.35180 0.35181 0.35464 0.35504 Eigenvalues --- 0.35738 0.35741 0.35888 0.37743 0.40307 Eigenvalues --- 0.40898 0.44367 0.44439 0.45268 0.47248 Eigenvalues --- 1.03535 1.03535 Eigenvectors required to have negative eigenvalues: R7 D69 D61 D68 R14 1 -0.31034 -0.20880 0.20446 -0.18723 -0.18230 D55 D60 D53 D54 D63 1 -0.17890 0.17629 -0.17114 -0.16934 -0.16385 RFO step: Lambda0=6.704156899D-03 Lambda=-9.31298285D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13026130 RMS(Int)= 0.00696451 Iteration 2 RMS(Cart)= 0.00984064 RMS(Int)= 0.00136215 Iteration 3 RMS(Cart)= 0.00003502 RMS(Int)= 0.00136200 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00136200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84766 0.00317 0.00000 0.00604 0.00604 2.85371 R2 2.06968 -0.00032 0.00000 0.00040 0.00040 2.07008 R3 2.06877 -0.00035 0.00000 -0.00129 -0.00129 2.06748 R4 2.07451 -0.00036 0.00000 -0.00061 -0.00061 2.07391 R5 2.67278 0.00905 0.00000 -0.00192 -0.00149 2.67129 R6 2.05457 0.00086 0.00000 0.00099 0.00099 2.05556 R7 3.85311 -0.00940 0.00000 0.13522 0.13525 3.98837 R8 2.60773 -0.00604 0.00000 0.00085 0.00229 2.61001 R9 2.05711 -0.00026 0.00000 0.00053 0.00053 2.05765 R10 2.67406 0.00700 0.00000 -0.00603 -0.00495 2.66911 R11 2.05663 0.00035 0.00000 0.00045 0.00045 2.05708 R12 2.85676 0.00425 0.00000 0.00249 0.00249 2.85925 R13 2.05967 0.00028 0.00000 0.00130 0.00130 2.06096 R14 3.97524 -0.00595 0.00000 0.01822 0.01719 3.99243 R15 2.71179 -0.00904 0.00000 -0.02544 -0.02544 2.68635 R16 2.08423 -0.00108 0.00000 -0.00168 -0.00168 2.08255 R17 2.07402 -0.00099 0.00000 0.00294 0.00294 2.07696 R18 1.77457 0.02948 0.00000 0.04800 0.04800 1.82257 R19 2.80371 0.00299 0.00000 -0.00567 -0.00570 2.79801 R20 2.69117 0.00883 0.00000 -0.00185 -0.00460 2.68658 R21 2.04643 0.00089 0.00000 0.00022 0.00022 2.04665 R22 2.63873 -0.00110 0.00000 0.00119 0.00250 2.64123 R23 2.27381 -0.00045 0.00000 0.00063 0.00063 2.27445 R24 2.64348 0.00206 0.00000 -0.00207 -0.00121 2.64227 R25 2.27429 -0.00075 0.00000 -0.00011 -0.00011 2.27418 R26 2.79773 -0.00171 0.00000 0.00074 -0.00000 2.79772 R27 2.04660 0.00017 0.00000 0.00017 0.00017 2.04678 A1 1.93118 0.00035 0.00000 0.01175 0.01173 1.94291 A2 1.94649 0.00024 0.00000 0.00053 0.00053 1.94703 A3 1.92727 0.00014 0.00000 0.00054 0.00052 1.92779 A4 1.89573 -0.00027 0.00000 -0.00938 -0.00938 1.88635 A5 1.87682 -0.00011 0.00000 -0.00122 -0.00125 1.87557 A6 1.88425 -0.00038 0.00000 -0.00277 -0.00277 1.88148 A7 2.11148 -0.00025 0.00000 0.00499 0.00562 2.11711 A8 2.01913 -0.00084 0.00000 -0.00255 -0.00274 2.01640 A9 1.86645 0.00069 0.00000 0.00820 0.01050 1.87695 A10 2.02264 -0.00024 0.00000 0.00764 0.00723 2.02987 A11 1.78143 0.00026 0.00000 -0.00037 -0.00280 1.77863 A12 1.52559 0.00159 0.00000 -0.02947 -0.03004 1.49556 A13 2.11673 0.00024 0.00000 0.01433 0.01385 2.13058 A14 2.07505 -0.00042 0.00000 -0.00666 -0.00667 2.06838 A15 2.07250 0.00030 0.00000 -0.00189 -0.00208 2.07042 A16 2.13863 -0.00071 0.00000 -0.01152 -0.01139 2.12725 A17 2.06476 0.00064 0.00000 0.00708 0.00649 2.07125 A18 2.05862 0.00025 0.00000 0.01000 0.00986 2.06848 A19 2.09597 -0.00025 0.00000 0.02486 0.02460 2.12057 A20 2.05190 -0.00050 0.00000 -0.01507 -0.01535 2.03656 A21 1.80449 0.00058 0.00000 -0.02389 -0.02732 1.77717 A22 1.98958 -0.00051 0.00000 0.01719 0.01665 2.00623 A23 1.89500 0.00093 0.00000 -0.01995 -0.01592 1.87908 A24 1.50176 0.00064 0.00000 -0.00651 -0.00733 1.49442 A25 1.97044 0.00558 0.00000 0.01989 0.01990 1.99033 A26 1.89317 -0.00012 0.00000 0.00895 0.00898 1.90215 A27 1.91197 0.00201 0.00000 0.00137 0.00142 1.91339 A28 1.91879 -0.00324 0.00000 -0.01768 -0.01781 1.90098 A29 1.91399 -0.00542 0.00000 -0.01557 -0.01563 1.89836 A30 1.85161 0.00099 0.00000 0.00222 0.00208 1.85370 A31 1.91522 -0.00266 0.00000 -0.00828 -0.00828 1.90694 A32 1.77132 0.00225 0.00000 -0.04375 -0.03988 1.73144 A33 1.92272 0.00029 0.00000 0.00584 0.00070 1.92341 A34 1.60634 0.00076 0.00000 0.00023 0.00164 1.60798 A35 1.86392 -0.00141 0.00000 0.00208 0.00037 1.86429 A36 2.05177 0.00060 0.00000 0.02146 0.02147 2.07324 A37 2.17885 -0.00110 0.00000 -0.00090 0.00038 2.17923 A38 1.88320 -0.00004 0.00000 0.00117 -0.00103 1.88216 A39 2.28036 0.00016 0.00000 0.00282 0.00288 2.28325 A40 2.11798 -0.00002 0.00000 -0.00031 -0.00023 2.11775 A41 1.90922 0.00133 0.00000 0.00059 0.00029 1.90951 A42 2.11352 0.00015 0.00000 0.00226 0.00357 2.11709 A43 1.87933 0.00088 0.00000 0.00559 0.00297 1.88230 A44 2.28898 -0.00090 0.00000 -0.00883 -0.00768 2.28130 A45 1.92533 -0.00085 0.00000 0.00196 -0.00326 1.92208 A46 1.71153 0.00266 0.00000 0.01206 0.01477 1.72629 A47 1.64959 0.00022 0.00000 -0.04517 -0.04279 1.60681 A48 1.86153 -0.00099 0.00000 0.00635 0.00510 1.86663 A49 2.16160 0.00036 0.00000 0.01919 0.01999 2.18159 A50 2.07671 -0.00055 0.00000 -0.00393 -0.00394 2.07277 D1 1.22864 0.00075 0.00000 0.05340 0.05303 1.28167 D2 -2.46031 -0.00190 0.00000 0.07506 0.07504 -2.38527 D3 -0.79528 0.00001 0.00000 0.04406 0.04447 -0.75081 D4 -2.94230 0.00081 0.00000 0.04991 0.04953 -2.89276 D5 -0.34806 -0.00185 0.00000 0.07158 0.07155 -0.27651 D6 1.31696 0.00006 0.00000 0.04057 0.04097 1.35794 D7 -0.84723 0.00058 0.00000 0.04713 0.04674 -0.80049 D8 1.74700 -0.00207 0.00000 0.06879 0.06876 1.81576 D9 -2.87115 -0.00017 0.00000 0.03779 0.03818 -2.83297 D10 -3.08084 -0.00121 0.00000 -0.00095 0.00045 -3.08038 D11 -0.14960 -0.00057 0.00000 0.03048 0.03046 -0.11914 D12 0.60915 0.00163 0.00000 -0.01966 -0.01879 0.59037 D13 -2.74280 0.00226 0.00000 0.01178 0.01122 -2.73158 D14 -1.01407 -0.00025 0.00000 0.01221 0.01510 -0.99897 D15 1.91716 0.00039 0.00000 0.04365 0.04511 1.96227 D16 1.25437 0.00017 0.00000 -0.12203 -0.12093 1.13344 D17 -3.05876 -0.00023 0.00000 -0.13868 -0.13911 3.08531 D18 -0.81666 -0.00098 0.00000 -0.13760 -0.13763 -0.95429 D19 -0.97926 -0.00003 0.00000 -0.13180 -0.13133 -1.11059 D20 0.99079 -0.00043 0.00000 -0.14844 -0.14951 0.84128 D21 -3.05029 -0.00118 0.00000 -0.14736 -0.14803 3.08487 D22 -3.00263 -0.00014 0.00000 -0.13324 -0.13241 -3.13504 D23 -1.03257 -0.00054 0.00000 -0.14989 -0.15060 -1.18317 D24 1.20953 -0.00129 0.00000 -0.14881 -0.14912 1.06042 D25 0.00384 -0.00025 0.00000 0.01126 0.01115 0.01499 D26 2.92114 0.00072 0.00000 0.04169 0.04001 2.96115 D27 -2.92769 -0.00081 0.00000 -0.01957 -0.01835 -2.94604 D28 -0.01039 0.00017 0.00000 0.01086 0.01050 0.00011 D29 3.03561 0.00169 0.00000 0.03720 0.03546 3.07107 D30 -0.69290 -0.00077 0.00000 0.09166 0.09016 -0.60274 D31 0.92218 0.00015 0.00000 0.06744 0.06386 0.98604 D32 0.11756 0.00067 0.00000 0.00722 0.00705 0.12461 D33 2.67224 -0.00179 0.00000 0.06168 0.06175 2.73399 D34 -1.99587 -0.00087 0.00000 0.03746 0.03545 -1.96041 D35 2.66262 -0.00059 0.00000 -0.01146 -0.01038 2.65224 D36 0.53161 -0.00006 0.00000 -0.00846 -0.00743 0.52418 D37 -1.48220 -0.00225 0.00000 -0.01677 -0.01570 -1.49790 D38 0.08834 0.00179 0.00000 -0.05375 -0.05403 0.03430 D39 -2.04268 0.00232 0.00000 -0.05074 -0.05108 -2.09376 D40 2.22670 0.00013 0.00000 -0.05905 -0.05935 2.16735 D41 -1.55244 0.00080 0.00000 -0.04318 -0.04391 -1.59635 D42 2.59973 0.00133 0.00000 -0.04017 -0.04096 2.55877 D43 0.58592 -0.00086 0.00000 -0.04848 -0.04923 0.53669 D44 -0.69771 -0.00091 0.00000 -0.17818 -0.17755 -0.87527 D45 1.24259 -0.00105 0.00000 -0.16512 -0.16618 1.07641 D46 -2.94371 -0.00110 0.00000 -0.17653 -0.17674 -3.12045 D47 -2.94197 -0.00150 0.00000 -0.18178 -0.18166 -3.12362 D48 -1.00166 -0.00164 0.00000 -0.16873 -0.17029 -1.17195 D49 1.09522 -0.00169 0.00000 -0.18013 -0.18085 0.91437 D50 1.35149 -0.00125 0.00000 -0.19629 -0.19573 1.15576 D51 -2.99138 -0.00139 0.00000 -0.18323 -0.18436 3.10744 D52 -0.89450 -0.00144 0.00000 -0.19464 -0.19492 -1.08942 D53 -0.09151 -0.00073 0.00000 0.08717 0.08719 -0.00432 D54 2.02505 0.00059 0.00000 0.09954 0.09935 2.12439 D55 -2.22874 -0.00323 0.00000 0.08297 0.08314 -2.14560 D56 1.97385 0.00034 0.00000 -0.10517 -0.10855 1.86529 D57 -1.10539 -0.00161 0.00000 -0.17497 -0.17790 -1.28329 D58 -0.04007 -0.00043 0.00000 -0.09357 -0.09278 -0.13285 D59 -3.11932 -0.00238 0.00000 -0.16337 -0.16212 3.00175 D60 -2.59104 0.00265 0.00000 -0.12324 -0.12366 -2.71469 D61 0.61291 0.00070 0.00000 -0.19304 -0.19300 0.41990 D62 -0.16346 0.00003 0.00000 0.18542 0.18436 0.02090 D63 -2.00441 -0.00220 0.00000 0.16785 0.16641 -1.83799 D64 1.76423 -0.00016 0.00000 0.13778 0.13571 1.89994 D65 1.74626 0.00206 0.00000 0.13849 0.13890 1.88516 D66 -0.09469 -0.00016 0.00000 0.12092 0.12096 0.02627 D67 -2.60924 0.00187 0.00000 0.09085 0.09026 -2.51899 D68 -2.04074 -0.00058 0.00000 0.18071 0.18129 -1.85944 D69 2.40150 -0.00281 0.00000 0.16314 0.16335 2.56485 D70 -0.11305 -0.00077 0.00000 0.13307 0.13265 0.01960 D71 0.16847 0.00086 0.00000 0.02540 0.02409 0.19256 D72 -3.02851 0.00260 0.00000 0.08752 0.08567 -2.94284 D73 2.86376 0.00114 0.00000 0.03213 0.03369 2.89744 D74 -0.22793 -0.00132 0.00000 0.05060 0.05189 -0.17604 D75 -1.79328 0.00077 0.00000 -0.11717 -0.11315 -1.90643 D76 0.19818 0.00060 0.00000 -0.10849 -0.10928 0.08890 D77 2.74892 -0.00091 0.00000 -0.07056 -0.07092 2.67800 D78 1.40507 -0.00207 0.00000 -0.09667 -0.09312 1.31195 D79 -2.88665 -0.00224 0.00000 -0.08799 -0.08925 -2.97590 D80 -0.33591 -0.00376 0.00000 -0.05006 -0.05089 -0.38681 Item Value Threshold Converged? Maximum Force 0.029479 0.000450 NO RMS Force 0.003230 0.000300 NO Maximum Displacement 0.739124 0.001800 NO RMS Displacement 0.129668 0.001200 NO Predicted change in Energy= 3.702177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011608 -0.063822 -0.016993 2 6 0 -0.033058 0.000222 1.491103 3 6 0 1.152453 0.019595 2.260789 4 6 0 1.130608 0.006367 3.641713 5 6 0 -0.079549 -0.045346 4.368215 6 6 0 -0.091634 -0.150340 5.877569 7 8 0 -1.242724 0.417790 6.488341 8 1 0 -1.819342 0.779865 5.805261 9 1 0 0.807139 0.345465 6.278649 10 1 0 -0.018181 -1.205898 6.174847 11 1 0 -0.932668 0.479502 3.936746 12 1 0 2.065379 -0.149152 4.177412 13 1 0 2.104408 -0.126143 1.752698 14 1 0 -0.890262 0.520166 1.913085 15 1 0 0.303428 -1.060736 -0.364833 16 1 0 -0.959453 0.179094 -0.458586 17 1 0 0.746761 0.650220 -0.409576 18 6 0 -0.967707 -1.764074 2.175299 19 6 0 0.038266 -2.753946 1.727551 20 8 0 0.719004 -3.214057 2.858215 21 6 0 0.054536 -2.779824 4.009288 22 8 0 0.302085 -3.250064 5.089042 23 6 0 -0.973198 -1.797335 3.596573 24 1 0 -1.851434 -1.669880 4.217521 25 8 0 0.301670 -3.165589 0.627647 26 1 0 -1.839590 -1.590221 1.556776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510116 0.000000 3 C 2.548877 1.413586 0.000000 4 C 3.826646 2.445256 1.381160 0.000000 5 C 4.386194 2.877848 2.441985 1.412430 0.000000 6 C 5.896101 4.389440 3.828542 2.552937 1.513050 7 O 6.642641 5.158492 4.875205 3.728976 2.462195 8 H 6.161398 4.733985 4.687521 3.739177 2.402697 9 H 6.358892 4.872958 4.045817 2.678256 2.142127 10 H 6.296357 4.836570 4.265216 3.034151 2.148155 11 H 4.101087 2.649562 2.714420 2.137290 1.090615 12 H 4.671005 3.412038 2.129637 1.088557 2.155899 13 H 2.741442 2.157118 1.088859 2.129371 3.408390 14 H 2.208985 1.087755 2.131702 2.708516 2.646643 15 H 1.095440 2.164106 2.963418 4.227925 4.855866 16 H 1.094062 2.165984 3.446822 4.605501 4.911477 17 H 1.097464 2.154808 2.773648 4.120052 4.898355 18 C 2.942119 2.110553 2.771978 3.112517 2.924335 19 C 3.206387 2.765219 3.036162 3.532217 3.784640 20 O 4.323334 3.572979 3.316821 3.339824 3.599795 21 C 4.856897 3.752010 3.478421 3.009303 2.761191 22 O 6.025622 4.860231 4.405997 3.658628 3.306880 23 C 4.127078 2.923710 3.099023 2.771530 2.112701 24 H 4.897087 3.678191 3.963138 3.468996 2.408609 25 O 3.181298 3.298478 3.679182 4.453430 4.886010 26 H 2.869422 2.407775 3.469792 3.964610 3.659040 6 7 8 9 10 6 C 0.000000 7 O 1.421556 0.000000 8 H 1.963539 0.964461 0.000000 9 H 1.102035 2.061829 2.703924 0.000000 10 H 1.099078 2.057704 2.706295 1.760301 0.000000 11 H 2.206996 2.571104 2.089917 2.920514 2.947194 12 H 2.746496 4.074968 4.313238 2.498602 3.073709 13 H 4.673088 5.824557 5.713137 4.731760 5.022615 14 H 4.099332 4.589954 4.009946 4.687200 4.680004 15 H 6.320798 7.179319 6.779677 6.809331 6.549193 16 H 6.403787 6.956796 6.351071 6.966984 6.841537 17 H 6.393121 7.182850 6.725020 6.695437 6.883672 18 C 4.132608 4.841332 4.513705 4.943453 4.148439 19 C 4.900846 5.862249 5.706684 5.559677 4.709361 20 O 4.377214 5.496954 5.574917 4.937342 3.946669 21 C 3.228936 4.248920 4.405488 3.934952 2.678092 22 O 3.222589 4.218723 4.610179 3.820743 2.336698 23 C 2.948337 3.652635 3.498031 3.867134 2.812356 24 H 2.856861 3.144124 2.919452 3.921464 2.721621 25 O 6.066968 7.040845 6.846385 6.672093 5.891869 26 H 4.878305 5.358049 4.864909 5.748751 4.979137 11 12 13 14 15 11 H 0.000000 12 H 3.072688 0.000000 13 H 3.789552 2.425137 0.000000 14 H 2.024514 3.782985 3.067815 0.000000 15 H 4.733271 4.956556 2.932735 3.018785 0.000000 16 H 4.405668 5.545253 3.790803 2.397069 1.772240 17 H 4.662633 4.839237 2.668590 2.844559 1.768026 18 C 2.852641 3.976939 3.507036 2.300545 2.926216 19 C 4.034655 4.110469 3.342892 3.408284 2.704689 20 O 4.187318 3.598146 3.560439 4.174618 3.898402 21 C 3.406323 3.315447 4.041806 4.022020 4.706394 22 O 4.094150 3.681838 4.913089 5.071788 5.876897 23 C 2.302465 3.505258 3.957830 2.865628 4.226712 24 H 2.354317 4.201863 4.909905 3.321232 5.100241 25 O 5.075472 4.981004 3.708617 4.081402 2.327107 26 H 3.281847 4.918658 4.211535 2.341349 2.926682 16 17 18 19 20 16 H 0.000000 17 H 1.770742 0.000000 18 C 3.273120 3.930623 0.000000 19 C 3.791749 4.081375 1.480644 0.000000 20 O 5.033076 5.060817 2.326761 1.397679 0.000000 21 C 5.453921 5.636553 2.332433 2.281941 1.398229 22 O 6.642799 6.756090 3.508623 3.408131 2.269738 23 C 4.511183 4.999802 1.421674 2.330538 2.327192 24 H 5.106889 5.791676 2.227222 3.308492 3.292317 25 O 3.735938 3.979238 2.443519 1.203587 2.269791 26 H 2.822552 3.946559 1.083040 2.215799 3.298028 21 22 23 24 25 21 C 0.000000 22 O 1.203444 0.000000 23 C 1.480491 2.442178 0.000000 24 H 2.215414 2.809658 1.083107 0.000000 25 O 3.412533 4.462195 3.508836 4.445245 0.000000 26 H 3.319289 4.451826 2.225826 2.661963 2.816036 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 -2.777611 -1.963501 -0.251810 2 6 0 -1.304948 -1.652347 -0.129757 3 6 0 -0.701735 -1.437315 1.130450 4 6 0 0.627014 -1.082149 1.256488 5 6 0 1.459207 -0.894972 0.130709 6 6 0 2.888147 -0.418714 0.274338 7 8 0 3.752255 -0.858166 -0.765383 8 1 0 3.251830 -1.399066 -1.387627 9 1 0 3.286587 -0.766734 1.241090 10 1 0 2.909341 0.679541 0.311233 11 1 0 1.273712 -1.540826 -0.728306 12 1 0 0.992662 -0.764964 2.231502 13 1 0 -1.340573 -1.388355 2.010850 14 1 0 -0.669575 -2.081528 -0.901325 15 1 0 -3.389436 -1.074485 -0.063898 16 1 0 -3.027100 -2.343200 -1.247077 17 1 0 -3.070567 -2.725855 0.481279 18 6 0 -0.962172 0.191928 -1.097015 19 6 0 -1.754257 1.074918 -0.210879 20 8 0 -0.859269 1.825669 0.556503 21 6 0 0.434002 1.667540 0.049069 22 8 0 1.329566 2.399907 0.380552 23 6 0 0.398594 0.577100 -0.951700 24 1 0 1.132780 0.576524 -1.747999 25 8 0 -2.944608 1.209508 -0.094386 26 1 0 -1.410655 -0.161328 -2.017366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0328754 0.5764819 0.4349367 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 930.4318606576 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-13362/556231/Gau-23586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999319 0.006016 -0.000850 -0.036400 Ang= 4.23 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) = -689.093053567 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498696 0.001137398 -0.000874776 2 6 -0.007836506 -0.010916785 0.003031061 3 6 0.003956861 0.001357524 0.003489370 4 6 0.003823859 0.001318724 -0.003889431 5 6 -0.007624130 -0.011687950 -0.004427065 6 6 0.002736561 -0.000234628 0.000449844 7 8 -0.000760881 -0.002449029 0.002375368 8 1 -0.000901414 0.002327756 -0.001424530 9 1 -0.001185283 0.001175049 -0.000583697 10 1 0.000006380 0.000778386 0.000262881 11 1 0.001967009 0.003741430 0.001809417 12 1 -0.000195283 0.000784566 0.000354299 13 1 -0.000239877 0.000586001 -0.000190620 14 1 0.001555780 0.003382740 -0.001494452 15 1 0.000384382 0.000110245 0.000278323 16 1 -0.000158578 -0.000355403 0.000187796 17 1 -0.000472795 0.000344813 0.000270799 18 6 0.006096768 0.009474897 -0.008308579 19 6 -0.002652683 -0.003652843 0.000649763 20 8 0.002070805 0.003024804 0.000510795 21 6 -0.008713597 -0.011481791 -0.002536514 22 8 0.003080911 0.003973803 0.000536311 23 6 0.006318393 0.012021547 0.008911829 24 1 -0.001020560 -0.002733179 -0.000649756 25 8 0.000716863 0.001156431 0.000086239 26 1 -0.001451682 -0.003184505 0.001175326 ------------------------------------------------------------------- Cartesian Forces: Max 0.012021547 RMS 0.004078438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005360035 RMS 0.001167744 Search for a saddle point. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00752 -0.00031 0.00451 0.01166 0.01329 Eigenvalues --- 0.01440 0.01557 0.01857 0.02112 0.02196 Eigenvalues --- 0.02601 0.03017 0.03394 0.03674 0.04018 Eigenvalues --- 0.04404 0.04596 0.04830 0.04923 0.05435 Eigenvalues --- 0.06304 0.06309 0.06517 0.06549 0.06731 Eigenvalues --- 0.07346 0.07861 0.07975 0.09189 0.11142 Eigenvalues --- 0.12479 0.12549 0.12670 0.14352 0.15784 Eigenvalues --- 0.15864 0.15952 0.15989 0.15993 0.15999 Eigenvalues --- 0.16357 0.17971 0.20287 0.22019 0.23137 Eigenvalues --- 0.24916 0.25017 0.32313 0.33540 0.34707 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.35080 Eigenvalues --- 0.35136 0.35173 0.35181 0.35261 0.35520 Eigenvalues --- 0.35738 0.35739 0.35816 0.37800 0.40320 Eigenvalues --- 0.40961 0.44373 0.44567 0.45139 0.47255 Eigenvalues --- 1.03535 1.03536 Eigenvectors required to have negative eigenvalues: R7 R14 D61 D30 D12 1 -0.45020 -0.42000 0.22618 -0.20401 0.16625 D55 D69 D67 D53 D27 1 -0.16100 -0.15655 0.15577 -0.14600 0.14409 RFO step: Lambda0=6.557823334D-03 Lambda=-1.68615215D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.06421429 RMS(Int)= 0.00224732 Iteration 2 RMS(Cart)= 0.00337900 RMS(Int)= 0.00051339 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00051336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85371 0.00009 0.00000 -0.00617 -0.00617 2.84753 R2 2.07008 -0.00009 0.00000 0.00066 0.00066 2.07074 R3 2.06748 -0.00001 0.00000 -0.00094 -0.00094 2.06654 R4 2.07391 -0.00019 0.00000 -0.00082 -0.00082 2.07308 R5 2.67129 0.00348 0.00000 -0.01476 -0.01422 2.65707 R6 2.05556 -0.00019 0.00000 0.00101 0.00101 2.05657 R7 3.98837 -0.00536 0.00000 0.17136 0.17105 4.15942 R8 2.61001 -0.00258 0.00000 0.01030 0.01045 2.62047 R9 2.05765 -0.00020 0.00000 0.00037 0.00037 2.05801 R10 2.66911 0.00374 0.00000 -0.01568 -0.01607 2.65304 R11 2.05708 -0.00011 0.00000 0.00044 0.00044 2.05751 R12 2.85925 0.00097 0.00000 -0.00893 -0.00893 2.85032 R13 2.06096 -0.00045 0.00000 0.00140 0.00140 2.06237 R14 3.99243 -0.00532 0.00000 0.21325 0.21344 4.20587 R15 2.68635 0.00171 0.00000 -0.01466 -0.01466 2.67170 R16 2.08255 -0.00065 0.00000 0.00031 0.00031 2.08285 R17 2.07696 -0.00068 0.00000 0.00185 0.00185 2.07881 R18 1.82257 0.00242 0.00000 0.00603 0.00603 1.82860 R19 2.79801 -0.00012 0.00000 0.00020 0.00005 2.79806 R20 2.68658 0.00406 0.00000 -0.02010 -0.02008 2.66650 R21 2.04665 -0.00001 0.00000 -0.00021 -0.00021 2.04644 R22 2.64123 0.00012 0.00000 0.00158 0.00132 2.64255 R23 2.27445 -0.00032 0.00000 0.00011 0.00011 2.27456 R24 2.64227 -0.00015 0.00000 0.00282 0.00283 2.64510 R25 2.27418 -0.00044 0.00000 0.00065 0.00065 2.27483 R26 2.79772 0.00021 0.00000 -0.00512 -0.00488 2.79284 R27 2.04678 0.00013 0.00000 -0.00075 -0.00075 2.04603 A1 1.94291 -0.00025 0.00000 -0.00444 -0.00446 1.93845 A2 1.94703 -0.00016 0.00000 -0.00635 -0.00636 1.94066 A3 1.92779 -0.00026 0.00000 0.00265 0.00266 1.93045 A4 1.88635 0.00024 0.00000 -0.00031 -0.00034 1.88601 A5 1.87557 0.00031 0.00000 0.00448 0.00449 1.88005 A6 1.88148 0.00017 0.00000 0.00457 0.00457 1.88605 A7 2.11711 -0.00069 0.00000 0.02953 0.02912 2.14623 A8 2.01640 -0.00041 0.00000 -0.00055 -0.00089 2.01551 A9 1.87695 -0.00003 0.00000 0.00018 0.00108 1.87803 A10 2.02987 0.00019 0.00000 -0.00570 -0.00620 2.02368 A11 1.77863 0.00109 0.00000 -0.02246 -0.02300 1.75563 A12 1.49556 0.00082 0.00000 -0.02934 -0.02963 1.46592 A13 2.13058 -0.00070 0.00000 0.00159 0.00135 2.13193 A14 2.06838 0.00012 0.00000 0.00809 0.00718 2.07556 A15 2.07042 0.00054 0.00000 0.00110 0.00012 2.07054 A16 2.12725 -0.00047 0.00000 0.00639 0.00465 2.13190 A17 2.07125 0.00053 0.00000 0.00173 0.00071 2.07195 A18 2.06848 -0.00008 0.00000 0.00747 0.00645 2.07493 A19 2.12057 -0.00042 0.00000 0.02174 0.02194 2.14250 A20 2.03656 0.00003 0.00000 -0.00049 -0.00177 2.03478 A21 1.77717 0.00107 0.00000 -0.01932 -0.01948 1.75769 A22 2.00623 -0.00057 0.00000 0.00057 0.00054 2.00677 A23 1.87908 -0.00017 0.00000 0.01422 0.01422 1.89330 A24 1.49442 0.00102 0.00000 -0.04395 -0.04400 1.45042 A25 1.99033 0.00074 0.00000 0.01200 0.01204 2.00237 A26 1.90215 -0.00022 0.00000 -0.01150 -0.01153 1.89062 A27 1.91339 0.00005 0.00000 -0.01282 -0.01284 1.90055 A28 1.90098 -0.00046 0.00000 0.00234 0.00237 1.90335 A29 1.89836 -0.00059 0.00000 -0.00015 -0.00010 1.89825 A30 1.85370 0.00047 0.00000 0.01025 0.01016 1.86386 A31 1.90694 0.00048 0.00000 0.02043 0.02043 1.92737 A32 1.73144 0.00082 0.00000 -0.00670 -0.00705 1.72439 A33 1.92341 -0.00010 0.00000 -0.01349 -0.01397 1.90944 A34 1.60798 0.00073 0.00000 -0.03092 -0.02994 1.57804 A35 1.86429 -0.00037 0.00000 0.00510 0.00532 1.86961 A36 2.07324 -0.00001 0.00000 0.00606 0.00521 2.07845 A37 2.17923 -0.00046 0.00000 0.02052 0.01963 2.19886 A38 1.88216 0.00011 0.00000 0.00158 -0.00044 1.88173 A39 2.28325 -0.00021 0.00000 -0.00285 -0.00465 2.27859 A40 2.11775 0.00010 0.00000 0.00059 -0.00125 2.11650 A41 1.90951 0.00046 0.00000 0.00229 0.00234 1.91185 A42 2.11709 0.00012 0.00000 0.00259 0.00109 2.11818 A43 1.88230 0.00032 0.00000 -0.00015 -0.00094 1.88136 A44 2.28130 -0.00019 0.00000 0.00370 0.00221 2.28351 A45 1.92208 -0.00038 0.00000 -0.01248 -0.01309 1.90899 A46 1.72629 0.00178 0.00000 -0.02931 -0.02846 1.69783 A47 1.60681 0.00055 0.00000 -0.02672 -0.02653 1.58027 A48 1.86663 -0.00089 0.00000 0.00620 0.00550 1.87212 A49 2.18159 0.00014 0.00000 0.01040 0.00963 2.19122 A50 2.07277 -0.00035 0.00000 0.02504 0.02387 2.09664 D1 1.28167 0.00064 0.00000 -0.10503 -0.10525 1.17642 D2 -2.38527 -0.00114 0.00000 -0.06024 -0.06019 -2.44545 D3 -0.75081 -0.00034 0.00000 -0.09442 -0.09429 -0.84511 D4 -2.89276 0.00065 0.00000 -0.11288 -0.11307 -3.00584 D5 -0.27651 -0.00112 0.00000 -0.06809 -0.06801 -0.34453 D6 1.35794 -0.00033 0.00000 -0.10226 -0.10212 1.25582 D7 -0.80049 0.00059 0.00000 -0.10952 -0.10972 -0.91021 D8 1.81576 -0.00119 0.00000 -0.06473 -0.06466 1.75110 D9 -2.83297 -0.00039 0.00000 -0.09890 -0.09877 -2.93174 D10 -3.08038 -0.00017 0.00000 -0.03455 -0.03421 -3.11459 D11 -0.11914 -0.00038 0.00000 0.03534 0.03558 -0.08356 D12 0.59037 0.00178 0.00000 -0.08123 -0.08103 0.50934 D13 -2.73158 0.00157 0.00000 -0.01134 -0.01124 -2.74282 D14 -0.99897 0.00027 0.00000 -0.03542 -0.03503 -1.03400 D15 1.96227 0.00006 0.00000 0.03446 0.03476 1.99703 D16 1.13344 0.00014 0.00000 0.09244 0.09254 1.22598 D17 3.08531 0.00008 0.00000 0.09068 0.09087 -3.10701 D18 -0.95429 -0.00011 0.00000 0.09357 0.09388 -0.86041 D19 -1.11059 0.00035 0.00000 0.07061 0.07108 -1.03950 D20 0.84128 0.00028 0.00000 0.06885 0.06941 0.91069 D21 3.08487 0.00010 0.00000 0.07174 0.07242 -3.12589 D22 -3.13504 -0.00003 0.00000 0.08266 0.08255 -3.05249 D23 -1.18317 -0.00010 0.00000 0.08090 0.08087 -1.10230 D24 1.06042 -0.00028 0.00000 0.08379 0.08389 1.14431 D25 0.01499 -0.00002 0.00000 -0.02253 -0.02250 -0.00751 D26 2.96115 -0.00021 0.00000 0.07124 0.07107 3.03221 D27 -2.94604 0.00023 0.00000 -0.09319 -0.09280 -3.03884 D28 0.00011 0.00004 0.00000 0.00058 0.00077 0.00088 D29 3.07107 0.00020 0.00000 0.04870 0.04868 3.11974 D30 -0.60274 -0.00192 0.00000 0.09319 0.09331 -0.50944 D31 0.98604 -0.00021 0.00000 0.03318 0.03328 1.01932 D32 0.12461 0.00032 0.00000 -0.04431 -0.04442 0.08019 D33 2.73399 -0.00180 0.00000 0.00018 0.00021 2.73420 D34 -1.96041 -0.00008 0.00000 -0.05983 -0.05982 -2.02024 D35 2.65224 -0.00062 0.00000 0.03045 0.03031 2.68255 D36 0.52418 -0.00037 0.00000 0.02774 0.02764 0.55181 D37 -1.49790 -0.00083 0.00000 0.02905 0.02888 -1.46902 D38 0.03430 0.00130 0.00000 -0.01288 -0.01288 0.02143 D39 -2.09376 0.00155 0.00000 -0.01559 -0.01555 -2.10931 D40 2.16735 0.00109 0.00000 -0.01427 -0.01431 2.15304 D41 -1.59635 0.00040 0.00000 0.03084 0.03098 -1.56538 D42 2.55877 0.00065 0.00000 0.02813 0.02831 2.58707 D43 0.53669 0.00018 0.00000 0.02945 0.02955 0.56624 D44 -0.87527 -0.00000 0.00000 0.03421 0.03428 -0.84099 D45 1.07641 -0.00029 0.00000 0.02374 0.02390 1.10031 D46 -3.12045 -0.00030 0.00000 0.04012 0.04037 -3.08008 D47 -3.12362 -0.00004 0.00000 0.01238 0.01242 -3.11121 D48 -1.17195 -0.00033 0.00000 0.00192 0.00204 -1.16991 D49 0.91437 -0.00034 0.00000 0.01829 0.01851 0.93288 D50 1.15576 0.00025 0.00000 0.02475 0.02508 1.18084 D51 3.10744 -0.00004 0.00000 0.01428 0.01470 3.12214 D52 -1.08942 -0.00005 0.00000 0.03066 0.03117 -1.05825 D53 -0.00432 -0.00079 0.00000 -0.00615 -0.00616 -0.01048 D54 2.12439 -0.00091 0.00000 -0.01107 -0.01106 2.11333 D55 -2.14560 -0.00092 0.00000 0.00226 0.00225 -2.14334 D56 1.86529 -0.00029 0.00000 0.05439 0.05390 1.91920 D57 -1.28329 0.00061 0.00000 -0.06133 -0.06167 -1.34496 D58 -0.13285 -0.00040 0.00000 0.07022 0.07034 -0.06251 D59 3.00175 0.00050 0.00000 -0.04550 -0.04523 2.95652 D60 -2.71469 0.00103 0.00000 0.01593 0.01616 -2.69854 D61 0.41990 0.00192 0.00000 -0.09979 -0.09941 0.32049 D62 0.02090 -0.00007 0.00000 -0.06194 -0.06087 -0.03997 D63 -1.83799 -0.00153 0.00000 -0.02592 -0.02539 -1.86338 D64 1.89994 0.00044 0.00000 -0.10267 -0.10230 1.79764 D65 1.88516 0.00065 0.00000 -0.07296 -0.07239 1.81277 D66 0.02627 -0.00081 0.00000 -0.03694 -0.03691 -0.01065 D67 -2.51899 0.00117 0.00000 -0.11370 -0.11382 -2.63281 D68 -1.85944 -0.00070 0.00000 -0.02085 -0.01979 -1.87923 D69 2.56485 -0.00216 0.00000 0.01517 0.01569 2.58054 D70 0.01960 -0.00018 0.00000 -0.06159 -0.06122 -0.04163 D71 0.19256 0.00165 0.00000 -0.07754 -0.07755 0.11501 D72 -2.94284 0.00086 0.00000 0.02501 0.02515 -2.91769 D73 2.89744 0.00117 0.00000 0.13810 0.13831 3.03576 D74 -0.17604 -0.00215 0.00000 0.05421 0.05442 -0.12162 D75 -1.90643 0.00173 0.00000 0.01511 0.01524 -1.89119 D76 0.08890 0.00176 0.00000 -0.00846 -0.00872 0.08018 D77 2.67800 0.00015 0.00000 0.05728 0.05793 2.73592 D78 1.31195 -0.00203 0.00000 -0.07940 -0.07937 1.23258 D79 -2.97590 -0.00200 0.00000 -0.10296 -0.10333 -3.07923 D80 -0.38681 -0.00362 0.00000 -0.03723 -0.03668 -0.42348 Item Value Threshold Converged? Maximum Force 0.005360 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.314358 0.001800 NO RMS Displacement 0.064812 0.001200 NO Predicted change in Energy= 2.425320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016247 0.020881 -0.015208 2 6 0 -0.011328 0.017921 1.491630 3 6 0 1.170423 -0.012873 2.252898 4 6 0 1.154564 -0.046798 3.639084 5 6 0 -0.042377 -0.043688 4.372799 6 6 0 -0.076260 -0.107991 5.879371 7 8 0 -1.223421 0.469637 6.470301 8 1 0 -1.809430 0.829180 5.789367 9 1 0 0.822339 0.398209 6.268117 10 1 0 -0.008746 -1.160348 6.192598 11 1 0 -0.895378 0.458950 3.913662 12 1 0 2.096598 -0.173753 4.170043 13 1 0 2.125270 -0.115212 1.739254 14 1 0 -0.869544 0.492409 1.963547 15 1 0 0.351796 -0.931874 -0.412140 16 1 0 -1.024024 0.184693 -0.406915 17 1 0 0.632478 0.816571 -0.401865 18 6 0 -0.969716 -1.848580 2.156747 19 6 0 0.085912 -2.803228 1.748483 20 8 0 0.683273 -3.302939 2.909910 21 6 0 -0.018940 -2.846185 4.031294 22 8 0 0.247864 -3.235154 5.138824 23 6 0 -1.026426 -1.869896 3.566496 24 1 0 -1.907230 -1.671640 4.164113 25 8 0 0.370062 -3.238519 0.662876 26 1 0 -1.802964 -1.667914 1.489067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506849 0.000000 3 C 2.560005 1.406063 0.000000 4 C 3.837867 2.444392 1.386692 0.000000 5 C 4.388560 2.881995 2.442502 1.403929 0.000000 6 C 5.896292 4.390027 3.835958 2.556865 1.508324 7 O 6.612146 5.143965 4.873376 3.733271 2.461276 8 H 6.128780 4.728832 4.700552 3.765145 2.427146 9 H 6.350258 4.863584 4.051190 2.687047 2.129610 10 H 6.319194 4.846383 4.269471 3.018894 2.135352 11 H 4.049789 2.615776 2.692264 2.129187 1.091358 12 H 4.692368 3.413793 2.135212 1.088790 2.152497 13 H 2.771778 2.155017 1.089054 2.134551 3.411653 14 H 2.205884 1.088291 2.121437 2.682383 2.603094 15 H 1.095789 2.158312 2.935496 4.223767 4.882611 16 H 1.093565 2.158203 3.453872 4.601080 4.884819 17 H 1.097028 2.153521 2.832866 4.165003 4.898254 18 C 3.020162 2.201071 2.821216 3.155362 3.004744 19 C 3.331161 2.834485 3.035898 3.509173 3.810322 20 O 4.482569 3.677241 3.390209 3.369905 3.645454 21 C 4.959260 3.827931 3.550343 3.060638 2.823325 22 O 6.102095 4.894047 4.422983 3.638260 3.294919 23 C 4.174219 2.983177 3.162313 2.843532 2.225649 24 H 4.889496 3.686627 3.984495 3.505759 2.484241 25 O 3.351525 3.381817 3.684228 4.433998 4.913307 26 H 2.882227 2.460082 3.487640 3.999695 3.748825 6 7 8 9 10 6 C 0.000000 7 O 1.413800 0.000000 8 H 1.972376 0.967651 0.000000 9 H 1.102199 2.056968 2.709455 0.000000 10 H 1.100057 2.051684 2.713537 1.767909 0.000000 11 H 2.203721 2.577621 2.119158 2.915082 2.932882 12 H 2.765400 4.089947 4.345704 2.520475 3.081651 13 H 4.689068 5.825684 5.725134 4.740447 5.047634 14 H 4.040229 4.520684 3.953947 4.626086 4.621413 15 H 6.359648 7.198162 6.799330 6.827618 6.618516 16 H 6.364064 6.886004 6.279024 6.928976 6.811278 17 H 6.388353 7.126808 6.655406 6.685787 6.914212 18 C 4.205454 4.903596 4.590365 5.016263 4.205381 19 C 4.935062 5.892501 5.754603 5.587362 4.739006 20 O 4.427446 5.526680 5.619541 4.999539 3.980657 21 C 3.303995 4.288846 4.450279 4.029543 2.741056 22 O 3.229956 4.202736 4.601573 3.847941 2.341177 23 C 3.058842 3.734207 3.583192 3.982586 2.904401 24 H 2.956274 3.220429 2.984144 4.020156 2.824963 25 O 6.100100 7.072184 6.897628 6.696945 5.919470 26 H 4.968866 5.451393 4.972736 5.830987 5.059649 11 12 13 14 15 11 H 0.000000 12 H 3.068870 0.000000 13 H 3.765903 2.431663 0.000000 14 H 1.950573 3.756380 3.064053 0.000000 15 H 4.711941 4.961399 2.905279 3.027233 0.000000 16 H 4.331183 5.551154 3.822831 2.395338 1.771900 17 H 4.591950 4.901707 2.771469 2.820696 1.770861 18 C 2.901202 4.032454 3.571807 2.351083 3.030829 19 C 4.036426 4.101335 3.374092 3.438076 2.870705 20 O 4.201364 3.657489 3.689363 4.208504 4.094856 21 C 3.421388 3.411252 4.160445 4.018123 4.852436 22 O 4.056405 3.705203 4.981543 5.022520 6.010748 23 C 2.358224 3.604781 4.043627 2.859115 4.313806 24 H 2.371915 4.274849 4.956155 3.256131 5.156796 25 O 5.083327 4.967286 3.740908 4.141037 2.544917 26 H 3.350511 4.962533 4.231371 2.400709 2.966367 16 17 18 19 20 16 H 0.000000 17 H 1.772934 0.000000 18 C 3.272539 4.026978 0.000000 19 C 3.847774 4.245665 1.480669 0.000000 20 O 5.106836 5.285906 2.326969 1.398379 0.000000 21 C 5.467551 5.787316 2.326611 2.285622 1.399725 22 O 6.638394 6.874855 3.506832 3.421579 2.272054 23 C 4.473179 5.071189 1.411050 2.326709 2.325465 24 H 5.012018 5.787009 2.222557 3.329921 3.308303 25 O 3.847896 4.200748 2.441021 1.203645 2.269673 26 H 2.762906 3.959756 1.082931 2.219028 3.297495 21 22 23 24 25 21 C 0.000000 22 O 1.203787 0.000000 23 C 1.477906 2.441303 0.000000 24 H 2.227742 2.835325 1.082713 0.000000 25 O 3.413428 4.477617 3.500617 4.460922 0.000000 26 H 3.321744 4.470219 2.226998 2.677080 2.805607 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 -2.730974 -2.092893 -0.297009 2 6 0 -1.286273 -1.700378 -0.125647 3 6 0 -0.706236 -1.445812 1.129648 4 6 0 0.617327 -1.055077 1.265375 5 6 0 1.466764 -0.896795 0.158841 6 6 0 2.900318 -0.446030 0.288355 7 8 0 3.752605 -0.878299 -0.753558 8 1 0 3.261202 -1.415447 -1.391008 9 1 0 3.293411 -0.813064 1.250439 10 1 0 2.925536 0.652824 0.333192 11 1 0 1.256784 -1.521126 -0.711321 12 1 0 0.980875 -0.772870 2.252115 13 1 0 -1.340444 -1.457118 2.014910 14 1 0 -0.609279 -2.056958 -0.899539 15 1 0 -3.398264 -1.266685 -0.027088 16 1 0 -2.943591 -2.376254 -1.331602 17 1 0 -2.978321 -2.945873 0.346975 18 6 0 -1.006217 0.251343 -1.103946 19 6 0 -1.767889 1.092757 -0.153021 20 8 0 -0.852340 1.889751 0.541267 21 6 0 0.424579 1.721894 -0.006940 22 8 0 1.356440 2.390168 0.359321 23 6 0 0.348093 0.635022 -1.005473 24 1 0 1.078302 0.577164 -1.802790 25 8 0 -2.954542 1.239219 -0.014583 26 1 0 -1.500468 -0.115498 -1.994947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9925444 0.5758611 0.4281997 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 924.2894660968 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= 9.77D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.001462 -0.001419 -0.001895 Ang= -0.32 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) = -689.089449016 A.U. after 13 cycles NFock= 13 Conv=0.80D-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 0.001141828 -0.002257385 0.000396188 2 6 -0.001614137 -0.003616362 0.004700715 3 6 -0.000361656 0.003475526 -0.005702261 4 6 -0.001157204 0.005251325 0.005517854 5 6 -0.001639935 -0.002322689 -0.005201555 6 6 0.005956373 -0.003989979 -0.002567169 7 8 -0.006070917 0.000784053 0.002757160 8 1 0.002088191 0.000607555 -0.000436082 9 1 -0.000898960 0.000151932 0.000607597 10 1 0.000790826 0.000886294 0.001136440 11 1 0.001507448 0.000389920 0.001843989 12 1 -0.000766699 -0.002032373 0.000172491 13 1 -0.000715175 -0.002270535 -0.000272139 14 1 0.000879940 0.000689461 -0.002151986 15 1 0.000472989 0.000034663 -0.000175116 16 1 0.000014880 -0.000007701 -0.000406825 17 1 -0.000208093 0.000455375 -0.000201277 18 6 0.004366981 0.006687079 0.000818564 19 6 -0.011415847 -0.013400345 0.001883213 20 8 0.003281491 0.005113973 0.000295519 21 6 0.000515803 -0.000024019 -0.000680331 22 8 -0.000902592 -0.000996132 -0.000402741 23 6 0.000833868 0.002844335 -0.002027169 24 1 0.000105421 -0.001535271 0.000197083 25 8 0.003989727 0.005827228 -0.000848566 26 1 -0.000194553 -0.000745930 0.000746400 ------------------------------------------------------------------- Cartesian Forces: Max 0.013400345 RMS 0.003208574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004770651 RMS 0.001184762 Search for a saddle point. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01014 -0.00241 0.00285 0.01143 0.01368 Eigenvalues --- 0.01473 0.01557 0.01911 0.02113 0.02201 Eigenvalues --- 0.02957 0.03337 0.03601 0.03683 0.04011 Eigenvalues --- 0.04341 0.04606 0.04833 0.04909 0.05534 Eigenvalues --- 0.06305 0.06310 0.06501 0.06577 0.06706 Eigenvalues --- 0.07330 0.07859 0.07933 0.09131 0.11129 Eigenvalues --- 0.12491 0.12546 0.12699 0.14356 0.15786 Eigenvalues --- 0.15859 0.15949 0.15989 0.15994 0.16005 Eigenvalues --- 0.16328 0.17736 0.20290 0.21825 0.23101 Eigenvalues --- 0.24774 0.25017 0.32295 0.33659 0.34656 Eigenvalues --- 0.34813 0.34813 0.34815 0.34821 0.34964 Eigenvalues --- 0.35136 0.35178 0.35181 0.35372 0.35543 Eigenvalues --- 0.35737 0.35738 0.35902 0.37545 0.40320 Eigenvalues --- 0.40875 0.44126 0.44338 0.45046 0.47008 Eigenvalues --- 1.03535 1.03536 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D69 D12 1 -0.45102 -0.42745 -0.20231 -0.17486 0.16895 D67 D61 D60 D4 D7 1 0.16664 0.16534 0.15294 0.14843 0.14514 RFO step: Lambda0=1.831375135D-03 Lambda=-5.19675587D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06535739 RMS(Int)= 0.01114506 Iteration 2 RMS(Cart)= 0.01317174 RMS(Int)= 0.00079211 Iteration 3 RMS(Cart)= 0.00027890 RMS(Int)= 0.00074872 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00074872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84753 0.00038 0.00000 0.00110 0.00110 2.84863 R2 2.07074 0.00019 0.00000 -0.00056 -0.00056 2.07018 R3 2.06654 0.00013 0.00000 0.00075 0.00075 2.06729 R4 2.07308 0.00028 0.00000 0.00262 0.00262 2.07570 R5 2.65707 -0.00213 0.00000 -0.01883 -0.01858 2.63849 R6 2.05657 -0.00133 0.00000 -0.00594 -0.00594 2.05063 R7 4.15942 -0.00276 0.00000 0.09869 0.09856 4.25799 R8 2.62047 0.00429 0.00000 0.02431 0.02448 2.64495 R9 2.05801 -0.00028 0.00000 -0.00076 -0.00076 2.05725 R10 2.65304 -0.00208 0.00000 -0.01903 -0.01910 2.63394 R11 2.05751 -0.00034 0.00000 -0.00128 -0.00128 2.05623 R12 2.85032 0.00152 0.00000 0.00215 0.00215 2.85247 R13 2.06237 -0.00177 0.00000 -0.00757 -0.00757 2.05479 R14 4.20587 -0.00098 0.00000 0.19795 0.19796 4.40383 R15 2.67170 0.00477 0.00000 0.01678 0.01678 2.68848 R16 2.08285 -0.00045 0.00000 0.00068 0.00068 2.08353 R17 2.07881 -0.00048 0.00000 -0.00134 -0.00134 2.07747 R18 1.82860 -0.00073 0.00000 0.02489 0.02489 1.85348 R19 2.79806 -0.00097 0.00000 0.00057 0.00120 2.79926 R20 2.66650 -0.00212 0.00000 -0.02196 -0.02174 2.64476 R21 2.04644 -0.00043 0.00000 -0.00112 -0.00112 2.04532 R22 2.64255 -0.00108 0.00000 -0.00815 -0.00813 2.63443 R23 2.27456 -0.00040 0.00000 -0.00011 -0.00011 2.27445 R24 2.64510 -0.00118 0.00000 -0.00155 -0.00218 2.64292 R25 2.27483 -0.00025 0.00000 0.00021 0.00021 2.27504 R26 2.79284 0.00004 0.00000 -0.00077 -0.00119 2.79165 R27 2.04603 -0.00026 0.00000 -0.00242 -0.00242 2.04361 A1 1.93845 0.00010 0.00000 0.00200 0.00200 1.94045 A2 1.94066 0.00052 0.00000 0.00599 0.00599 1.94665 A3 1.93045 -0.00003 0.00000 0.00117 0.00117 1.93162 A4 1.88601 -0.00014 0.00000 -0.00211 -0.00212 1.88388 A5 1.88005 -0.00011 0.00000 -0.00036 -0.00036 1.87970 A6 1.88605 -0.00038 0.00000 -0.00720 -0.00720 1.87885 A7 2.14623 -0.00093 0.00000 -0.00498 -0.00570 2.14053 A8 2.01551 0.00032 0.00000 0.01491 0.01440 2.02991 A9 1.87803 -0.00089 0.00000 -0.02453 -0.02476 1.85327 A10 2.02368 0.00053 0.00000 0.01574 0.01529 2.03897 A11 1.75563 0.00081 0.00000 -0.01074 -0.01076 1.74486 A12 1.46592 0.00054 0.00000 -0.01494 -0.01467 1.45126 A13 2.13193 -0.00050 0.00000 0.00700 0.00702 2.13895 A14 2.07556 -0.00036 0.00000 -0.00833 -0.00836 2.06720 A15 2.07054 0.00066 0.00000 -0.00012 -0.00020 2.07034 A16 2.13190 0.00008 0.00000 0.01441 0.01406 2.14596 A17 2.07195 0.00041 0.00000 -0.00610 -0.00597 2.06598 A18 2.07493 -0.00070 0.00000 -0.01003 -0.00997 2.06496 A19 2.14250 -0.00044 0.00000 0.00138 0.00055 2.14305 A20 2.03478 0.00040 0.00000 0.02294 0.02130 2.05608 A21 1.75769 0.00037 0.00000 -0.01740 -0.01734 1.74035 A22 2.00677 0.00002 0.00000 0.01535 0.01386 2.02063 A23 1.89330 -0.00046 0.00000 -0.01771 -0.01788 1.87542 A24 1.45042 0.00029 0.00000 -0.04729 -0.04664 1.40379 A25 2.00237 -0.00190 0.00000 -0.01647 -0.01643 1.98593 A26 1.89062 0.00150 0.00000 0.01918 0.01915 1.90977 A27 1.90055 0.00127 0.00000 0.01104 0.01094 1.91149 A28 1.90335 -0.00014 0.00000 0.00239 0.00247 1.90583 A29 1.89825 0.00016 0.00000 -0.00681 -0.00678 1.89147 A30 1.86386 -0.00085 0.00000 -0.00898 -0.00912 1.85473 A31 1.92737 -0.00268 0.00000 -0.02631 -0.02631 1.90105 A32 1.72439 -0.00055 0.00000 -0.00011 -0.00067 1.72372 A33 1.90944 0.00074 0.00000 0.00621 0.00606 1.91551 A34 1.57804 0.00012 0.00000 -0.02773 -0.02738 1.55066 A35 1.86961 -0.00007 0.00000 -0.00503 -0.00392 1.86569 A36 2.07845 -0.00057 0.00000 -0.00928 -0.01005 2.06840 A37 2.19886 0.00039 0.00000 0.02642 0.02593 2.22479 A38 1.88173 0.00052 0.00000 0.00558 0.00335 1.88507 A39 2.27859 -0.00078 0.00000 0.00358 -0.00151 2.27708 A40 2.11650 0.00080 0.00000 0.00865 0.00352 2.12002 A41 1.91185 -0.00079 0.00000 -0.00734 -0.00621 1.90563 A42 2.11818 -0.00019 0.00000 -0.00361 -0.00392 2.11426 A43 1.88136 0.00019 0.00000 -0.00075 -0.00060 1.88076 A44 2.28351 0.00000 0.00000 0.00386 0.00354 2.28705 A45 1.90899 0.00040 0.00000 -0.01332 -0.01359 1.89540 A46 1.69783 -0.00082 0.00000 -0.06131 -0.06121 1.63662 A47 1.58027 0.00041 0.00000 -0.02724 -0.02628 1.55400 A48 1.87212 -0.00017 0.00000 0.00643 0.00503 1.87716 A49 2.19122 0.00028 0.00000 0.02108 0.01958 2.21081 A50 2.09664 -0.00018 0.00000 0.02506 0.02223 2.11887 D1 1.17642 -0.00039 0.00000 -0.27010 -0.27001 0.90641 D2 -2.44545 -0.00040 0.00000 -0.20641 -0.20630 -2.65175 D3 -0.84511 -0.00011 0.00000 -0.23068 -0.23089 -1.07600 D4 -3.00584 -0.00016 0.00000 -0.26739 -0.26729 3.01006 D5 -0.34453 -0.00017 0.00000 -0.20370 -0.20358 -0.54810 D6 1.25582 0.00013 0.00000 -0.22796 -0.22817 1.02765 D7 -0.91021 -0.00031 0.00000 -0.27173 -0.27164 -1.18185 D8 1.75110 -0.00032 0.00000 -0.20804 -0.20792 1.54318 D9 -2.93174 -0.00002 0.00000 -0.23230 -0.23251 3.11893 D10 -3.11459 0.00173 0.00000 0.01803 0.01795 -3.09664 D11 -0.08356 -0.00027 0.00000 0.00249 0.00261 -0.08095 D12 0.50934 0.00180 0.00000 -0.04568 -0.04582 0.46352 D13 -2.74282 -0.00020 0.00000 -0.06123 -0.06116 -2.80397 D14 -1.03400 0.00071 0.00000 -0.02642 -0.02649 -1.06049 D15 1.99703 -0.00129 0.00000 -0.04197 -0.04183 1.95520 D16 1.22598 -0.00151 0.00000 0.00518 0.00468 1.23067 D17 -3.10701 -0.00160 0.00000 0.00149 0.00192 -3.10509 D18 -0.86041 -0.00090 0.00000 0.01968 0.01968 -0.84073 D19 -1.03950 -0.00044 0.00000 0.02955 0.02895 -1.01056 D20 0.91069 -0.00053 0.00000 0.02586 0.02618 0.93687 D21 -3.12589 0.00017 0.00000 0.04404 0.04394 -3.08195 D22 -3.05249 -0.00104 0.00000 0.01558 0.01515 -3.03734 D23 -1.10230 -0.00114 0.00000 0.01188 0.01238 -1.08992 D24 1.14431 -0.00043 0.00000 0.03007 0.03014 1.17445 D25 -0.00751 0.00041 0.00000 0.00488 0.00515 -0.00235 D26 3.03221 -0.00209 0.00000 -0.01568 -0.01534 3.01687 D27 -3.03884 0.00247 0.00000 0.02088 0.02101 -3.01783 D28 0.00088 -0.00003 0.00000 0.00033 0.00052 0.00140 D29 3.11974 -0.00208 0.00000 -0.04525 -0.04519 3.07456 D30 -0.50944 -0.00210 0.00000 0.05057 0.05112 -0.45831 D31 1.01932 -0.00152 0.00000 -0.00762 -0.00739 1.01193 D32 0.08019 0.00036 0.00000 -0.02488 -0.02493 0.05526 D33 2.73420 0.00034 0.00000 0.07093 0.07138 2.80558 D34 -2.02024 0.00092 0.00000 0.01274 0.01287 -2.00737 D35 2.68255 0.00027 0.00000 0.12173 0.12177 2.80432 D36 0.55181 0.00062 0.00000 0.11543 0.11554 0.66736 D37 -1.46902 0.00013 0.00000 0.10983 0.10982 -1.35920 D38 0.02143 0.00019 0.00000 0.02530 0.02527 0.04669 D39 -2.10931 0.00054 0.00000 0.01900 0.01904 -2.09027 D40 2.15304 0.00005 0.00000 0.01339 0.01331 2.16635 D41 -1.56538 0.00007 0.00000 0.08301 0.08298 -1.48240 D42 2.58707 0.00042 0.00000 0.07671 0.07676 2.66383 D43 0.56624 -0.00007 0.00000 0.07110 0.07103 0.63727 D44 -0.84099 0.00029 0.00000 0.03021 0.02999 -0.81099 D45 1.10031 -0.00014 0.00000 0.00743 0.00756 1.10787 D46 -3.08008 -0.00033 0.00000 0.02331 0.02375 -3.05633 D47 -3.11121 0.00082 0.00000 0.04830 0.04819 -3.06302 D48 -1.16991 0.00040 0.00000 0.02552 0.02575 -1.14416 D49 0.93288 0.00021 0.00000 0.04140 0.04194 0.97482 D50 1.18084 0.00072 0.00000 0.04716 0.04692 1.22776 D51 3.12214 0.00030 0.00000 0.02438 0.02449 -3.13656 D52 -1.05825 0.00011 0.00000 0.04026 0.04068 -1.01758 D53 -0.01048 -0.00088 0.00000 -0.11129 -0.11125 -0.12172 D54 2.11333 -0.00035 0.00000 -0.09594 -0.09593 2.01740 D55 -2.14334 -0.00134 0.00000 -0.10909 -0.10915 -2.25249 D56 1.91920 -0.00159 0.00000 -0.04042 -0.04049 1.87870 D57 -1.34496 0.00375 0.00000 0.13101 0.13073 -1.21423 D58 -0.06251 -0.00216 0.00000 -0.04562 -0.04564 -0.10815 D59 2.95652 0.00319 0.00000 0.12581 0.12558 3.08210 D60 -2.69854 -0.00188 0.00000 -0.07467 -0.07457 -2.77311 D61 0.32049 0.00346 0.00000 0.09676 0.09665 0.41714 D62 -0.03997 0.00036 0.00000 -0.02696 -0.02683 -0.06680 D63 -1.86338 0.00120 0.00000 0.04539 0.04558 -1.81781 D64 1.79764 0.00140 0.00000 -0.06309 -0.06316 1.73448 D65 1.81277 0.00001 0.00000 -0.02676 -0.02684 1.78593 D66 -0.01065 0.00085 0.00000 0.04560 0.04557 0.03493 D67 -2.63281 0.00105 0.00000 -0.06288 -0.06317 -2.69598 D68 -1.87923 -0.00066 0.00000 -0.00949 -0.00925 -1.88848 D69 2.58054 0.00018 0.00000 0.06287 0.06316 2.64370 D70 -0.04163 0.00039 0.00000 -0.04562 -0.04558 -0.08720 D71 0.11501 0.00262 0.00000 0.02620 0.02614 0.14115 D72 -2.91769 -0.00199 0.00000 -0.12570 -0.12615 -3.04384 D73 3.03576 -0.00170 0.00000 0.03215 0.03191 3.06767 D74 -0.12162 -0.00207 0.00000 0.00254 0.00236 -0.11926 D75 -1.89119 0.00067 0.00000 0.00602 0.00571 -1.88549 D76 0.08018 0.00074 0.00000 -0.03065 -0.03079 0.04939 D77 2.73592 0.00072 0.00000 0.06981 0.07046 2.80639 D78 1.23258 0.00026 0.00000 -0.02749 -0.02793 1.20465 D79 -3.07923 0.00032 0.00000 -0.06416 -0.06443 3.13952 D80 -0.42348 0.00030 0.00000 0.03630 0.03682 -0.38666 Item Value Threshold Converged? Maximum Force 0.004771 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.454984 0.001800 NO RMS Displacement 0.073595 0.001200 NO Predicted change in Energy=-3.163829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001677 0.011820 -0.025297 2 6 0 -0.004063 0.042989 1.481802 3 6 0 1.165617 -0.027088 2.241009 4 6 0 1.154859 -0.050913 3.640411 5 6 0 -0.018981 -0.004138 4.390512 6 6 0 -0.032064 -0.114819 5.895855 7 8 0 -1.223484 0.378171 6.497107 8 1 0 -1.774693 0.805213 5.807314 9 1 0 0.834213 0.426487 6.310806 10 1 0 0.093654 -1.167180 6.187913 11 1 0 -0.887490 0.474068 3.944037 12 1 0 2.093923 -0.224899 4.161824 13 1 0 2.110670 -0.184400 1.724014 14 1 0 -0.864397 0.510214 1.949856 15 1 0 0.572670 -0.844155 -0.401296 16 1 0 -1.012642 -0.056074 -0.429402 17 1 0 0.461189 0.923607 -0.430278 18 6 0 -1.014559 -1.858457 2.145461 19 6 0 0.043829 -2.821750 1.763166 20 8 0 0.648438 -3.283731 2.931275 21 6 0 -0.073571 -2.821512 4.036289 22 8 0 0.218101 -3.156970 5.155111 23 6 0 -1.103074 -1.884433 3.541963 24 1 0 -1.968759 -1.632245 4.139025 25 8 0 0.426805 -3.171085 0.676925 26 1 0 -1.809324 -1.656860 1.438950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507432 0.000000 3 C 2.548021 1.396231 0.000000 4 C 3.843328 2.451838 1.399645 0.000000 5 C 4.415886 2.909130 2.454417 1.393822 0.000000 6 C 5.922601 4.416961 3.847081 2.549490 1.509463 7 O 6.646576 5.172293 4.897592 3.741837 2.456569 8 H 6.148521 4.735627 4.696454 3.743087 2.396853 9 H 6.404003 4.916204 4.108382 2.731618 2.144972 10 H 6.324751 4.860199 4.245817 2.976907 2.143829 11 H 4.093886 2.651202 2.714168 2.130489 1.087350 12 H 4.686737 3.414063 2.142524 1.088110 2.136678 13 H 2.747079 2.140671 1.088649 2.145686 3.417326 14 H 2.213528 1.085148 2.120005 2.692625 2.633645 15 H 1.095492 2.160024 2.828597 4.159756 4.900725 16 H 1.093963 2.163272 3.446266 4.611016 4.921548 17 H 1.098415 2.155921 2.921611 4.242802 4.932675 18 C 3.040207 2.253229 2.848896 3.195068 3.077324 19 C 3.351044 2.878922 3.049079 3.526467 3.853029 20 O 4.474402 3.686977 3.368927 3.348201 3.651103 21 C 4.952768 3.838698 3.545056 3.056465 2.840079 22 O 6.076569 4.876710 4.380176 3.580422 3.252870 23 C 4.188268 3.027712 3.207673 2.910282 2.330408 24 H 4.891538 3.705034 4.000413 3.536413 2.552570 25 O 3.287056 3.341220 3.588443 4.364377 4.900919 26 H 2.865002 2.479977 3.485646 4.026397 3.827340 6 7 8 9 10 6 C 0.000000 7 O 1.422682 0.000000 8 H 1.972575 0.980821 0.000000 9 H 1.102557 2.066679 2.683902 0.000000 10 H 1.099349 2.053914 2.743339 1.761620 0.000000 11 H 2.210912 2.576869 2.090116 2.927135 2.948104 12 H 2.745688 4.101515 4.328389 2.574742 2.999001 13 H 4.690459 5.849401 5.722650 4.800124 4.996059 14 H 4.080974 4.563318 3.974373 4.680830 4.657535 15 H 6.368025 7.232441 6.839398 6.836318 6.614490 16 H 6.401083 6.943310 6.341858 7.005294 6.800537 17 H 6.429741 7.150124 6.627272 6.769674 6.950318 18 C 4.251002 4.897241 4.591525 5.097943 4.248225 19 C 4.940886 5.852844 5.728614 5.644182 4.724243 20 O 4.392474 5.443233 5.555415 5.022098 3.923425 21 C 3.284189 4.197130 4.379895 4.067801 2.719240 22 O 3.141014 4.046769 4.482799 3.815283 2.245313 23 C 3.133592 3.723809 3.580095 4.093888 2.991264 24 H 3.023213 3.187124 2.960076 4.100203 2.944108 25 O 6.065357 7.013929 6.854082 6.696949 5.873467 26 H 5.039895 5.483567 5.014539 5.921452 5.139431 11 12 13 14 15 11 H 0.000000 12 H 3.069985 0.000000 13 H 3.788278 2.438204 0.000000 14 H 1.994642 3.766278 3.063416 0.000000 15 H 4.769874 4.849717 2.705118 3.070406 0.000000 16 H 4.407231 5.546044 3.795886 2.450210 1.770615 17 H 4.599527 5.007223 2.930775 2.755559 1.771511 18 C 2.948168 4.049307 3.570313 2.381472 3.167661 19 C 4.060292 4.086574 3.350967 3.458571 2.979169 20 O 4.183996 3.600019 3.633381 4.200699 4.130775 21 C 3.395854 3.384700 4.131814 4.009863 4.900992 22 O 3.984152 3.619719 4.918375 4.989358 6.028971 23 C 2.402221 3.655006 4.064874 2.885498 4.409034 24 H 2.375651 4.299596 4.956841 3.256103 5.262553 25 O 5.068386 4.858376 3.584980 4.103598 2.568743 26 H 3.415566 4.969898 4.197112 2.418702 3.117834 16 17 18 19 20 16 H 0.000000 17 H 1.769733 0.000000 18 C 3.143009 4.068432 0.000000 19 C 3.684081 4.360399 1.481307 0.000000 20 O 4.946828 5.388580 2.326901 1.394080 0.000000 21 C 5.335906 5.853384 2.321241 2.276153 1.398571 22 O 6.505158 6.921471 3.501939 3.412922 2.268636 23 C 4.372964 5.109863 1.399545 2.314750 2.323526 24 H 4.926358 5.771963 2.221703 3.333188 3.322016 25 O 3.605449 4.241884 2.440722 1.203588 2.268018 26 H 2.586109 3.912550 1.082336 2.212750 3.303686 21 22 23 24 25 21 C 0.000000 22 O 1.203897 0.000000 23 C 1.477279 2.442765 0.000000 24 H 2.239787 2.852994 1.081431 0.000000 25 O 3.414367 4.483069 3.493486 4.482510 0.000000 26 H 3.333980 4.491173 2.230076 2.704890 2.806036 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 -2.801511 -2.009739 -0.309182 2 6 0 -1.338249 -1.688572 -0.141646 3 6 0 -0.761075 -1.432948 1.103739 4 6 0 0.586105 -1.083470 1.251989 5 6 0 1.461579 -0.964430 0.173975 6 6 0 2.891319 -0.505807 0.328847 7 8 0 3.728027 -0.855531 -0.767345 8 1 0 3.226249 -1.436570 -1.377774 9 1 0 3.313274 -0.927672 1.256002 10 1 0 2.915706 0.586724 0.448630 11 1 0 1.244498 -1.541288 -0.721815 12 1 0 0.937258 -0.784324 2.237478 13 1 0 -1.409575 -1.392166 1.977204 14 1 0 -0.675689 -2.041367 -0.925289 15 1 0 -3.430213 -1.260033 0.183541 16 1 0 -3.086149 -2.046995 -1.364808 17 1 0 -3.037316 -2.986715 0.134023 18 6 0 -1.014941 0.306162 -1.138415 19 6 0 -1.732730 1.163087 -0.166444 20 8 0 -0.783487 1.890141 0.550346 21 6 0 0.476490 1.692012 -0.023418 22 8 0 1.444718 2.281758 0.381678 23 6 0 0.338239 0.656364 -1.067770 24 1 0 1.076444 0.542709 -1.849836 25 8 0 -2.908023 1.252815 0.076991 26 1 0 -1.555724 -0.061724 -2.000774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0066662 0.5729039 0.4312792 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 924.3732779672 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999912 -0.007253 -0.001118 0.011030 Ang= -1.52 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) = -689.091010665 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001469842 -0.000871804 0.000607500 2 6 0.004913003 -0.001381913 0.000226103 3 6 -0.003328686 0.003427116 -0.004288995 4 6 -0.003581801 0.004045371 0.004668893 5 6 0.006979777 0.000315749 -0.000359487 6 6 0.000873977 0.000374029 -0.001232013 7 8 -0.009307728 0.002751116 -0.008546060 8 1 0.007922120 -0.003296926 0.009632647 9 1 -0.000391845 0.001200501 -0.001149641 10 1 -0.000486117 0.000586907 -0.000079790 11 1 -0.000324739 0.000311503 0.000583278 12 1 -0.000001122 -0.001986504 -0.000093929 13 1 -0.000268931 -0.002266210 0.000536293 14 1 -0.001222957 0.000724400 -0.001567186 15 1 -0.000340255 0.000145224 0.000623873 16 1 -0.000134922 0.000177402 -0.000019372 17 1 -0.000648299 0.000512758 0.000364636 18 6 -0.002020227 -0.005324155 0.005298695 19 6 0.005102968 0.003543002 -0.002124612 20 8 -0.000990970 0.000384469 -0.000104549 21 6 0.001459322 0.003178007 0.000330146 22 8 -0.002345227 -0.003561183 0.000517823 23 6 -0.001025767 -0.002389528 -0.006901129 24 1 0.000762906 -0.000316865 0.001378338 25 8 -0.002025671 -0.001668182 -0.000173641 26 1 -0.001038652 0.001385717 0.001872181 ------------------------------------------------------------------- Cartesian Forces: Max 0.009632647 RMS 0.003063267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012662208 RMS 0.001431127 Search for a saddle point. Step number 7 out of a maximum of 156 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 --- -0.01311 0.00021 0.00293 0.01139 0.01354 Eigenvalues --- 0.01525 0.01615 0.01911 0.02114 0.02207 Eigenvalues --- 0.03079 0.03400 0.03600 0.03724 0.04050 Eigenvalues --- 0.04353 0.04640 0.04842 0.04906 0.05538 Eigenvalues --- 0.06304 0.06310 0.06496 0.06561 0.06705 Eigenvalues --- 0.07313 0.07841 0.07918 0.09120 0.11118 Eigenvalues --- 0.12472 0.12526 0.12678 0.14351 0.15776 Eigenvalues --- 0.15863 0.15944 0.15986 0.15993 0.15999 Eigenvalues --- 0.16314 0.17715 0.20283 0.21809 0.23097 Eigenvalues --- 0.24972 0.25001 0.32297 0.33672 0.34701 Eigenvalues --- 0.34813 0.34813 0.34815 0.34825 0.34979 Eigenvalues --- 0.35137 0.35178 0.35181 0.35424 0.35581 Eigenvalues --- 0.35738 0.35739 0.35948 0.37567 0.40314 Eigenvalues --- 0.40887 0.44168 0.44349 0.45051 0.47009 Eigenvalues --- 1.03535 1.03537 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D4 D7 1 0.48169 0.42684 0.19072 -0.18085 -0.18080 D67 D61 D1 D69 D12 1 -0.17251 -0.16909 -0.16905 0.16139 -0.15910 RFO step: Lambda0=3.543851503D-04 Lambda=-3.80256279D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06715637 RMS(Int)= 0.00338116 Iteration 2 RMS(Cart)= 0.00394832 RMS(Int)= 0.00035898 Iteration 3 RMS(Cart)= 0.00003454 RMS(Int)= 0.00035775 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84863 -0.00157 0.00000 -0.00212 -0.00212 2.84651 R2 2.07018 -0.00051 0.00000 -0.00360 -0.00360 2.06658 R3 2.06729 0.00012 0.00000 0.00110 0.00110 2.06839 R4 2.07570 0.00002 0.00000 0.00084 0.00084 2.07654 R5 2.63849 -0.00374 0.00000 0.00484 0.00501 2.64351 R6 2.05063 0.00061 0.00000 0.00222 0.00222 2.05285 R7 4.25799 0.00136 0.00000 -0.10161 -0.10169 4.15630 R8 2.64495 0.00264 0.00000 -0.00039 -0.00035 2.64459 R9 2.05725 -0.00016 0.00000 -0.00098 -0.00098 2.05627 R10 2.63394 -0.00407 0.00000 -0.00351 -0.00365 2.63029 R11 2.05623 0.00027 0.00000 0.00098 0.00098 2.05721 R12 2.85247 -0.00148 0.00000 -0.00014 -0.00014 2.85233 R13 2.05479 0.00016 0.00000 -0.00009 -0.00009 2.05471 R14 4.40383 0.00404 0.00000 -0.00686 -0.00682 4.39701 R15 2.68848 0.00143 0.00000 0.01472 0.01472 2.70320 R16 2.08353 -0.00015 0.00000 -0.00024 -0.00024 2.08329 R17 2.07747 -0.00064 0.00000 -0.00514 -0.00514 2.07232 R18 1.85348 -0.01266 0.00000 -0.02318 -0.02318 1.83030 R19 2.79926 0.00063 0.00000 0.00886 0.00894 2.80820 R20 2.64476 -0.00405 0.00000 -0.00054 -0.00064 2.64411 R21 2.04532 -0.00020 0.00000 0.00050 0.00050 2.04582 R22 2.63443 -0.00064 0.00000 -0.00223 -0.00211 2.63232 R23 2.27445 -0.00000 0.00000 -0.00012 -0.00012 2.27434 R24 2.64292 0.00014 0.00000 0.00291 0.00293 2.64585 R25 2.27504 0.00091 0.00000 0.00079 0.00079 2.27582 R26 2.79165 -0.00011 0.00000 -0.00109 -0.00123 2.79042 R27 2.04361 0.00008 0.00000 0.00033 0.00033 2.04394 A1 1.94045 -0.00046 0.00000 -0.00289 -0.00289 1.93755 A2 1.94665 0.00005 0.00000 0.00264 0.00264 1.94929 A3 1.93162 -0.00049 0.00000 -0.00504 -0.00505 1.92657 A4 1.88388 0.00025 0.00000 0.00432 0.00433 1.88821 A5 1.87970 0.00075 0.00000 0.00732 0.00732 1.88702 A6 1.87885 -0.00004 0.00000 -0.00607 -0.00607 1.87278 A7 2.14053 0.00048 0.00000 -0.02528 -0.02563 2.11490 A8 2.02991 -0.00056 0.00000 -0.01004 -0.01014 2.01977 A9 1.85327 -0.00036 0.00000 -0.00530 -0.00474 1.84853 A10 2.03897 0.00002 0.00000 0.01855 0.01788 2.05685 A11 1.74486 -0.00006 0.00000 0.01842 0.01825 1.76311 A12 1.45126 0.00054 0.00000 0.03548 0.03499 1.48625 A13 2.13895 0.00007 0.00000 0.01877 0.01822 2.15717 A14 2.06720 0.00031 0.00000 -0.01199 -0.01309 2.05411 A15 2.07034 -0.00049 0.00000 -0.01567 -0.01690 2.05344 A16 2.14596 0.00037 0.00000 0.00919 0.00808 2.15404 A17 2.06598 -0.00031 0.00000 -0.00888 -0.01006 2.05592 A18 2.06496 -0.00020 0.00000 -0.00974 -0.01098 2.05398 A19 2.14305 0.00050 0.00000 -0.00392 -0.00417 2.13888 A20 2.05608 0.00017 0.00000 0.00343 0.00299 2.05908 A21 1.74035 -0.00047 0.00000 0.01877 0.01835 1.75870 A22 2.02063 -0.00066 0.00000 -0.01496 -0.01522 2.00541 A23 1.87542 0.00012 0.00000 0.00606 0.00641 1.88183 A24 1.40379 0.00028 0.00000 0.01548 0.01558 1.41937 A25 1.98593 0.00208 0.00000 0.00441 0.00441 1.99034 A26 1.90977 -0.00100 0.00000 0.00036 0.00035 1.91012 A27 1.91149 -0.00084 0.00000 0.00350 0.00349 1.91498 A28 1.90583 -0.00041 0.00000 -0.00013 -0.00013 1.90570 A29 1.89147 -0.00083 0.00000 -0.01715 -0.01715 1.87432 A30 1.85473 0.00094 0.00000 0.00929 0.00927 1.86400 A31 1.90105 0.00078 0.00000 -0.00422 -0.00422 1.89683 A32 1.72372 -0.00119 0.00000 0.00473 0.00477 1.72849 A33 1.91551 0.00071 0.00000 0.02138 0.02112 1.93663 A34 1.55066 -0.00005 0.00000 0.02134 0.02194 1.57260 A35 1.86569 0.00112 0.00000 0.00420 0.00400 1.86969 A36 2.06840 0.00010 0.00000 0.00754 0.00686 2.07526 A37 2.22479 -0.00102 0.00000 -0.03666 -0.03706 2.18773 A38 1.88507 -0.00090 0.00000 -0.00550 -0.00622 1.87885 A39 2.27708 -0.00002 0.00000 0.00392 0.00292 2.28000 A40 2.12002 0.00101 0.00000 0.00489 0.00388 2.12391 A41 1.90563 -0.00007 0.00000 0.00581 0.00599 1.91162 A42 2.11426 -0.00011 0.00000 -0.00130 -0.00148 2.11278 A43 1.88076 -0.00024 0.00000 -0.00234 -0.00273 1.87804 A44 2.28705 0.00041 0.00000 0.00544 0.00527 2.29232 A45 1.89540 -0.00028 0.00000 0.00146 0.00097 1.89637 A46 1.63662 0.00102 0.00000 0.04403 0.04430 1.68092 A47 1.55400 0.00002 0.00000 0.01190 0.01239 1.56639 A48 1.87716 0.00017 0.00000 -0.00013 -0.00070 1.87645 A49 2.21081 0.00034 0.00000 -0.00308 -0.00356 2.20725 A50 2.11887 -0.00084 0.00000 -0.02060 -0.02136 2.09751 D1 0.90641 0.00003 0.00000 -0.08462 -0.08469 0.82171 D2 -2.65175 -0.00015 0.00000 -0.12501 -0.12477 -2.77652 D3 -1.07600 0.00012 0.00000 -0.08966 -0.08983 -1.16582 D4 3.01006 0.00007 0.00000 -0.07930 -0.07938 2.93068 D5 -0.54810 -0.00011 0.00000 -0.11969 -0.11946 -0.66756 D6 1.02765 0.00016 0.00000 -0.08434 -0.08451 0.94314 D7 -1.18185 -0.00028 0.00000 -0.08860 -0.08867 -1.27052 D8 1.54318 -0.00046 0.00000 -0.12899 -0.12875 1.41443 D9 3.11893 -0.00019 0.00000 -0.09364 -0.09380 3.02513 D10 -3.09664 0.00011 0.00000 0.02397 0.02414 -3.07250 D11 -0.08095 -0.00095 0.00000 -0.06044 -0.06039 -0.14134 D12 0.46352 0.00043 0.00000 0.07096 0.07152 0.53504 D13 -2.80397 -0.00063 0.00000 -0.01345 -0.01301 -2.81698 D14 -1.06049 -0.00015 0.00000 0.01883 0.01915 -1.04134 D15 1.95520 -0.00121 0.00000 -0.06558 -0.06537 1.88983 D16 1.23067 -0.00106 0.00000 -0.04996 -0.05001 1.18065 D17 -3.10509 -0.00013 0.00000 -0.03663 -0.03662 3.14147 D18 -0.84073 -0.00108 0.00000 -0.06141 -0.06116 -0.90188 D19 -1.01056 -0.00141 0.00000 -0.02822 -0.02797 -1.03853 D20 0.93687 -0.00048 0.00000 -0.01489 -0.01458 0.92229 D21 -3.08195 -0.00143 0.00000 -0.03967 -0.03912 -3.12107 D22 -3.03734 -0.00151 0.00000 -0.05106 -0.05123 -3.08858 D23 -1.08992 -0.00058 0.00000 -0.03773 -0.03785 -1.12776 D24 1.17445 -0.00153 0.00000 -0.06251 -0.06238 1.11207 D25 -0.00235 0.00034 0.00000 0.01612 0.01653 0.01418 D26 3.01687 -0.00100 0.00000 -0.07600 -0.07578 2.94109 D27 -3.01783 0.00135 0.00000 0.10042 0.10077 -2.91706 D28 0.00140 0.00001 0.00000 0.00830 0.00845 0.00985 D29 3.07456 -0.00044 0.00000 -0.04025 -0.04029 3.03426 D30 -0.45831 -0.00058 0.00000 -0.08913 -0.08925 -0.54756 D31 1.01193 -0.00048 0.00000 -0.06150 -0.06162 0.95030 D32 0.05526 0.00091 0.00000 0.05176 0.05187 0.10713 D33 2.80558 0.00077 0.00000 0.00288 0.00291 2.80849 D34 -2.00737 0.00087 0.00000 0.03051 0.03053 -1.97683 D35 2.80432 0.00033 0.00000 0.05931 0.05953 2.86385 D36 0.66736 0.00016 0.00000 0.05613 0.05635 0.72371 D37 -1.35920 0.00007 0.00000 0.04277 0.04299 -1.31622 D38 0.04669 0.00030 0.00000 0.10353 0.10343 0.15012 D39 -2.09027 0.00013 0.00000 0.10035 0.10025 -1.99002 D40 2.16635 0.00004 0.00000 0.08699 0.08688 2.25323 D41 -1.48240 0.00012 0.00000 0.08730 0.08718 -1.39521 D42 2.66383 -0.00006 0.00000 0.08412 0.08400 2.74783 D43 0.63727 -0.00015 0.00000 0.07076 0.07064 0.70790 D44 -0.81099 -0.00011 0.00000 0.05200 0.05184 -0.75915 D45 1.10787 0.00040 0.00000 0.06896 0.06869 1.17656 D46 -3.05633 -0.00042 0.00000 0.05001 0.05021 -3.00612 D47 -3.06302 -0.00048 0.00000 0.04343 0.04327 -3.01975 D48 -1.14416 0.00003 0.00000 0.06038 0.06012 -1.08404 D49 0.97482 -0.00079 0.00000 0.04143 0.04164 1.01646 D50 1.22776 0.00014 0.00000 0.05522 0.05516 1.28293 D51 -3.13656 0.00066 0.00000 0.07218 0.07201 -3.06455 D52 -1.01758 -0.00017 0.00000 0.05323 0.05353 -0.96405 D53 -0.12172 -0.00147 0.00000 -0.20840 -0.20839 -0.33012 D54 2.01740 -0.00162 0.00000 -0.20496 -0.20497 1.81244 D55 -2.25249 -0.00118 0.00000 -0.20333 -0.20333 -2.45582 D56 1.87870 0.00176 0.00000 0.07216 0.07196 1.95066 D57 -1.21423 -0.00062 0.00000 -0.00800 -0.00829 -1.22252 D58 -0.10815 0.00113 0.00000 0.04574 0.04571 -0.06244 D59 3.08210 -0.00125 0.00000 -0.03443 -0.03453 3.04757 D60 -2.77311 0.00106 0.00000 0.10080 0.10139 -2.67172 D61 0.41714 -0.00132 0.00000 0.02064 0.02114 0.43828 D62 -0.06680 0.00046 0.00000 -0.02153 -0.02169 -0.08849 D63 -1.81781 -0.00065 0.00000 -0.07146 -0.07167 -1.88948 D64 1.73448 0.00043 0.00000 -0.00582 -0.00599 1.72849 D65 1.78593 -0.00009 0.00000 -0.00521 -0.00521 1.78072 D66 0.03493 -0.00119 0.00000 -0.05513 -0.05519 -0.02027 D67 -2.69598 -0.00012 0.00000 0.01050 0.01049 -2.68548 D68 -1.88848 0.00049 0.00000 -0.04911 -0.04845 -1.93693 D69 2.64370 -0.00062 0.00000 -0.09904 -0.09843 2.54527 D70 -0.08720 0.00045 0.00000 -0.03340 -0.03274 -0.11995 D71 0.14115 -0.00069 0.00000 -0.01637 -0.01633 0.12482 D72 -3.04384 0.00141 0.00000 0.05513 0.05524 -2.98860 D73 3.06767 -0.00139 0.00000 -0.05495 -0.05465 3.01302 D74 -0.11926 -0.00015 0.00000 -0.01817 -0.01813 -0.13739 D75 -1.88549 0.00076 0.00000 0.02898 0.02898 -1.85651 D76 0.04939 0.00087 0.00000 0.04652 0.04643 0.09582 D77 2.80639 0.00018 0.00000 -0.01033 -0.00971 2.79668 D78 1.20465 0.00215 0.00000 0.07045 0.07037 1.27502 D79 3.13952 0.00225 0.00000 0.08799 0.08782 -3.05584 D80 -0.38666 0.00157 0.00000 0.03115 0.03168 -0.35498 Item Value Threshold Converged? Maximum Force 0.012662 0.000450 NO RMS Force 0.001431 0.000300 NO Maximum Displacement 0.331847 0.001800 NO RMS Displacement 0.067895 0.001200 NO Predicted change in Energy=-2.534307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030788 -0.041980 -0.039784 2 6 0 -0.026352 0.043111 1.463032 3 6 0 1.140816 0.029244 2.234007 4 6 0 1.144481 0.025064 3.633455 5 6 0 -0.015283 0.017824 4.403035 6 6 0 0.008072 -0.122876 5.905671 7 8 0 -1.217508 0.245935 6.544565 8 1 0 -1.732542 0.794347 5.934577 9 1 0 0.829346 0.485766 6.318485 10 1 0 0.218398 -1.164496 6.176562 11 1 0 -0.895712 0.515195 4.003417 12 1 0 2.087580 -0.177597 4.138034 13 1 0 2.080034 -0.179838 1.725891 14 1 0 -0.900288 0.540329 1.874253 15 1 0 0.703690 -0.841557 -0.361985 16 1 0 -0.956759 -0.231680 -0.471986 17 1 0 0.396586 0.903808 -0.463066 18 6 0 -0.996532 -1.812631 2.135650 19 6 0 0.064831 -2.781352 1.756974 20 8 0 0.607982 -3.293817 2.932861 21 6 0 -0.139458 -2.844654 4.028273 22 8 0 0.067547 -3.267253 5.136844 23 6 0 -1.104393 -1.843959 3.530338 24 1 0 -1.981811 -1.597815 4.112937 25 8 0 0.439047 -3.150452 0.674290 26 1 0 -1.814014 -1.636805 1.448021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506307 0.000000 3 C 2.531277 1.398884 0.000000 4 C 3.838944 2.466153 1.399459 0.000000 5 C 4.443460 2.940132 2.457921 1.391890 0.000000 6 C 5.946049 4.445872 3.845434 2.544853 1.509390 7 O 6.707816 5.223214 4.918288 3.755308 2.466482 8 H 6.285043 4.844601 4.747187 3.763539 2.428495 9 H 6.429914 4.950109 4.121697 2.742433 2.145067 10 H 6.319668 4.871918 4.221328 2.956362 2.144269 11 H 4.185250 2.726207 2.741241 2.130608 1.087303 12 H 4.658643 3.416586 2.136461 1.088627 2.128485 13 H 2.708510 2.134400 1.088130 2.134489 3.405366 14 H 2.206700 1.086321 2.134652 2.746156 2.729649 15 H 1.093588 2.155525 2.772823 4.112040 4.894984 16 H 1.094547 2.164593 3.433701 4.619066 4.971364 17 H 1.098859 2.151634 2.931372 4.255940 4.963219 18 C 2.987157 2.199419 2.823196 3.194445 3.074809 19 C 3.276226 2.841180 3.047089 3.544403 3.852719 20 O 4.443446 3.701063 3.437302 3.434186 3.676525 21 C 4.942981 3.864252 3.621848 3.168542 2.889576 22 O 6.099280 4.946132 4.521644 3.776151 3.367057 23 C 4.157107 2.999493 3.198488 2.925972 2.326800 24 H 4.869936 3.679464 3.991052 3.554904 2.561578 25 O 3.215459 3.322282 3.610493 4.397521 4.914054 26 H 2.856629 2.453177 3.482027 4.036164 3.834754 6 7 8 9 10 6 C 0.000000 7 O 1.430474 0.000000 8 H 1.967707 0.968556 0.000000 9 H 1.102430 2.073220 2.608807 0.000000 10 H 1.096627 2.046111 2.775210 1.765436 0.000000 11 H 2.200575 2.575556 2.123109 2.887253 2.963978 12 H 2.729815 4.110278 4.331925 2.603376 2.936564 13 H 4.665493 5.854458 5.761754 4.806159 4.923791 14 H 4.185366 4.690321 4.152518 4.769257 4.761067 15 H 6.346960 7.250798 6.946806 6.812214 6.564481 16 H 6.451143 7.037620 6.534418 7.058002 6.815742 17 H 6.462649 7.221149 6.743516 6.808191 6.956601 18 C 4.251771 4.870838 4.665822 5.110046 4.269088 19 C 4.927717 5.807744 5.785200 5.662678 4.708563 20 O 4.387750 5.376492 5.585825 5.079045 3.899664 21 C 3.309752 4.128639 4.406159 4.156362 2.750661 22 O 3.237551 3.996941 4.513679 4.007713 2.350608 23 C 3.137182 3.669607 3.624306 4.115911 3.035449 24 H 3.057609 3.145852 3.017109 4.136224 3.047496 25 O 6.059645 6.981386 6.924440 6.725425 5.853863 26 H 5.048031 5.465829 5.103560 5.934145 5.168450 11 12 13 14 15 11 H 0.000000 12 H 3.065635 0.000000 13 H 3.811201 2.412156 0.000000 14 H 2.129317 3.816737 3.069686 0.000000 15 H 4.843098 4.754595 2.586779 3.079467 0.000000 16 H 4.537706 5.524782 3.749062 2.470632 1.772326 17 H 4.665889 5.019863 2.966449 2.697602 1.775057 18 C 2.986217 4.024255 3.507018 2.369391 3.173629 19 C 4.103214 4.067001 3.290879 3.461037 2.942946 20 O 4.232701 3.654105 3.649737 4.253964 4.108376 21 C 3.443998 3.476340 4.162734 4.083722 4.898742 22 O 4.064411 3.824151 5.021637 5.106750 6.043659 23 C 2.415151 3.651678 4.020684 2.910173 4.407284 24 H 2.378322 4.310173 4.920085 3.279186 5.273403 25 O 5.128512 4.853149 3.552922 4.105557 2.544582 26 H 3.464741 4.958619 4.166963 2.399267 3.201153 16 17 18 19 20 16 H 0.000000 17 H 1.766623 0.000000 18 C 3.049714 4.009133 0.000000 19 C 3.537335 4.314979 1.486037 0.000000 20 O 4.839223 5.403431 2.324634 1.392962 0.000000 21 C 5.267632 5.874559 2.319843 2.281346 1.400122 22 O 6.459325 6.990352 3.500765 3.414620 2.269431 23 C 4.317388 5.074489 1.399204 2.321769 2.321917 24 H 4.892707 5.731902 2.219592 3.337674 3.313009 25 O 3.432412 4.210986 2.446676 1.203527 2.269413 26 H 2.528970 3.872173 1.082601 2.221598 3.288845 21 22 23 24 25 21 C 0.000000 22 O 1.204313 0.000000 23 C 1.476628 2.445419 0.000000 24 H 2.226217 2.834656 1.081606 0.000000 25 O 3.417219 4.479514 3.499449 4.482804 0.000000 26 H 3.304654 4.450399 2.209642 2.670478 2.822423 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 -2.872681 -1.891922 -0.345536 2 6 0 -1.389823 -1.662024 -0.214225 3 6 0 -0.788315 -1.513614 1.039983 4 6 0 0.568147 -1.219172 1.218306 5 6 0 1.456017 -1.027382 0.163667 6 6 0 2.881694 -0.578434 0.373775 7 8 0 3.729311 -0.780122 -0.760739 8 1 0 3.315257 -1.431956 -1.345351 9 1 0 3.308122 -1.105708 1.242966 10 1 0 2.901360 0.491946 0.611452 11 1 0 1.280384 -1.577765 -0.757452 12 1 0 0.899381 -0.936580 2.216070 13 1 0 -1.440490 -1.434827 1.907444 14 1 0 -0.779587 -2.044121 -1.027678 15 1 0 -3.434882 -1.191314 0.278172 16 1 0 -3.210068 -1.774810 -1.380180 17 1 0 -3.131083 -2.912623 -0.031069 18 6 0 -1.004953 0.313375 -1.101422 19 6 0 -1.705031 1.159311 -0.100128 20 8 0 -0.737887 1.892827 0.583193 21 6 0 0.510583 1.696995 -0.019563 22 8 0 1.472525 2.335897 0.322257 23 6 0 0.354952 0.635783 -1.034472 24 1 0 1.079520 0.534876 -1.831146 25 8 0 -2.878525 1.287529 0.134288 26 1 0 -1.534841 0.016331 -1.997529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0042016 0.5724044 0.4277145 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 922.7805315234 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-13362/556231/Gau-23586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999901 -0.012113 0.000255 0.007103 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) = -689.092659288 A.U. after 13 cycles NFock= 13 Conv=0.68D-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 0.000174994 0.001177759 -0.000616193 2 6 0.001743646 -0.001519072 0.000550680 3 6 -0.001541314 0.000023462 0.001150652 4 6 -0.000564484 -0.002833089 0.000018047 5 6 -0.000261981 0.001787238 0.000106659 6 6 -0.003007769 0.002650847 0.002389815 7 8 0.001180536 -0.005659877 -0.004635328 8 1 0.001815419 0.002480900 0.001670202 9 1 0.000617148 0.000738651 -0.001339124 10 1 -0.000599029 -0.000339914 0.000883790 11 1 -0.000780171 -0.000314251 -0.001328950 12 1 0.000713263 0.000004062 -0.000317998 13 1 0.000609200 0.000454956 -0.000148748 14 1 -0.000079435 0.000996974 0.000369891 15 1 -0.000390605 -0.000178879 -0.000446736 16 1 0.000224554 -0.000346476 0.000075518 17 1 -0.000318197 0.000130793 0.000348927 18 6 0.000355485 0.000258432 0.000453172 19 6 -0.003731828 -0.004574059 0.000193023 20 8 0.002999666 0.001357331 -0.001006726 21 6 0.000634343 0.002240634 0.000483518 22 8 -0.001141009 0.000585022 -0.000619679 23 6 0.000376947 -0.002126148 0.000211140 24 1 0.000274074 -0.000042376 0.000734395 25 8 0.000401133 0.001686885 0.000967091 26 1 0.000295414 0.001360194 -0.000147036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005659877 RMS 0.001549818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004711111 RMS 0.000770973 Search for a saddle point. Step number 8 out of a maximum of 156 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 --- -0.01331 -0.00079 0.00325 0.01137 0.01343 Eigenvalues --- 0.01587 0.01709 0.01970 0.02114 0.02205 Eigenvalues --- 0.03202 0.03425 0.03597 0.03809 0.04065 Eigenvalues --- 0.04383 0.04694 0.04841 0.04921 0.05552 Eigenvalues --- 0.06305 0.06311 0.06526 0.06572 0.06706 Eigenvalues --- 0.07341 0.07870 0.07941 0.09140 0.11124 Eigenvalues --- 0.12480 0.12541 0.12672 0.14359 0.15743 Eigenvalues --- 0.15837 0.15939 0.15987 0.15996 0.16012 Eigenvalues --- 0.16317 0.17719 0.20287 0.21802 0.23114 Eigenvalues --- 0.24993 0.25038 0.32302 0.33705 0.34708 Eigenvalues --- 0.34813 0.34813 0.34815 0.34826 0.34985 Eigenvalues --- 0.35137 0.35179 0.35181 0.35425 0.35580 Eigenvalues --- 0.35738 0.35739 0.35946 0.37569 0.40313 Eigenvalues --- 0.40894 0.44168 0.44352 0.45148 0.47011 Eigenvalues --- 1.03536 1.03547 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D4 D7 1 0.48950 0.42557 0.18356 -0.17790 -0.17671 D67 D61 D1 D12 D69 1 -0.17569 -0.17473 -0.16668 -0.15986 0.14889 RFO step: Lambda0=1.591938934D-06 Lambda=-3.74553694D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06494519 RMS(Int)= 0.03117615 Iteration 2 RMS(Cart)= 0.02691494 RMS(Int)= 0.00436365 Iteration 3 RMS(Cart)= 0.00439517 RMS(Int)= 0.00024794 Iteration 4 RMS(Cart)= 0.00007626 RMS(Int)= 0.00023451 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84651 0.00058 0.00000 0.00465 0.00465 2.85116 R2 2.06658 0.00002 0.00000 -0.00325 -0.00325 2.06333 R3 2.06839 -0.00017 0.00000 0.00008 0.00008 2.06848 R4 2.07654 -0.00013 0.00000 0.00111 0.00111 2.07765 R5 2.64351 -0.00081 0.00000 -0.00771 -0.00767 2.63584 R6 2.05285 0.00066 0.00000 0.00355 0.00355 2.05640 R7 4.15630 0.00054 0.00000 -0.01987 -0.01991 4.13639 R8 2.64459 -0.00131 0.00000 -0.00134 -0.00125 2.64334 R9 2.05627 0.00051 0.00000 0.00228 0.00228 2.05855 R10 2.63029 -0.00059 0.00000 -0.00591 -0.00586 2.62444 R11 2.05721 0.00047 0.00000 0.00282 0.00282 2.06003 R12 2.85233 -0.00101 0.00000 -0.00455 -0.00455 2.84778 R13 2.05471 0.00098 0.00000 0.00380 0.00380 2.05851 R14 4.39701 -0.00182 0.00000 -0.01108 -0.01110 4.38592 R15 2.70320 -0.00471 0.00000 -0.00603 -0.00603 2.69717 R16 2.08329 0.00037 0.00000 0.00285 0.00285 2.08614 R17 2.07232 0.00043 0.00000 -0.00076 -0.00076 2.07156 R18 1.83030 -0.00061 0.00000 0.00717 0.00717 1.83747 R19 2.80820 -0.00034 0.00000 0.00611 0.00604 2.81425 R20 2.64411 -0.00123 0.00000 -0.00739 -0.00770 2.63641 R21 2.04582 0.00009 0.00000 0.00101 0.00101 2.04683 R22 2.63232 0.00004 0.00000 -0.00405 -0.00386 2.62846 R23 2.27434 -0.00126 0.00000 -0.00199 -0.00199 2.27234 R24 2.64585 0.00123 0.00000 0.00470 0.00487 2.65072 R25 2.27582 -0.00097 0.00000 -0.00128 -0.00128 2.27454 R26 2.79042 -0.00176 0.00000 -0.00969 -0.00976 2.78066 R27 2.04394 0.00016 0.00000 0.00037 0.00037 2.04431 A1 1.93755 0.00077 0.00000 0.01266 0.01265 1.95021 A2 1.94929 -0.00012 0.00000 0.00206 0.00203 1.95132 A3 1.92657 -0.00053 0.00000 -0.00871 -0.00872 1.91785 A4 1.88821 -0.00048 0.00000 -0.00770 -0.00772 1.88049 A5 1.88702 0.00014 0.00000 0.00869 0.00870 1.89572 A6 1.87278 0.00021 0.00000 -0.00740 -0.00742 1.86536 A7 2.11490 0.00035 0.00000 -0.00566 -0.00587 2.10902 A8 2.01977 -0.00038 0.00000 -0.01246 -0.01280 2.00697 A9 1.84853 0.00062 0.00000 0.01244 0.01269 1.86122 A10 2.05685 -0.00015 0.00000 0.00085 0.00055 2.05740 A11 1.76311 -0.00042 0.00000 0.00459 0.00450 1.76761 A12 1.48625 0.00013 0.00000 0.02209 0.02210 1.50835 A13 2.15717 0.00012 0.00000 -0.00339 -0.00347 2.15371 A14 2.05411 0.00011 0.00000 -0.00093 -0.00115 2.05296 A15 2.05344 -0.00016 0.00000 -0.00192 -0.00218 2.05126 A16 2.15404 -0.00045 0.00000 -0.00859 -0.00854 2.14550 A17 2.05592 -0.00036 0.00000 -0.00568 -0.00581 2.05011 A18 2.05398 0.00089 0.00000 0.01014 0.00998 2.06397 A19 2.13888 0.00023 0.00000 0.00008 -0.00037 2.13852 A20 2.05908 0.00000 0.00000 0.00819 0.00804 2.06712 A21 1.75870 0.00007 0.00000 -0.00419 -0.00449 1.75421 A22 2.00541 0.00013 0.00000 0.00834 0.00807 2.01348 A23 1.88183 -0.00109 0.00000 -0.02813 -0.02799 1.85383 A24 1.41937 0.00020 0.00000 -0.00353 -0.00340 1.41597 A25 1.99034 -0.00070 0.00000 -0.01163 -0.01192 1.97841 A26 1.91012 -0.00045 0.00000 0.01180 0.01172 1.92184 A27 1.91498 0.00018 0.00000 -0.00192 -0.00242 1.91256 A28 1.90570 0.00130 0.00000 0.02713 0.02718 1.93288 A29 1.87432 -0.00062 0.00000 -0.03639 -0.03669 1.83763 A30 1.86400 0.00037 0.00000 0.01190 0.01204 1.87604 A31 1.89683 0.00005 0.00000 -0.01284 -0.01284 1.88399 A32 1.72849 0.00015 0.00000 0.00790 0.00818 1.73667 A33 1.93663 -0.00017 0.00000 0.00881 0.00866 1.94529 A34 1.57260 0.00004 0.00000 0.01428 0.01433 1.58693 A35 1.86969 -0.00013 0.00000 -0.00757 -0.00806 1.86163 A36 2.07526 0.00032 0.00000 0.01044 0.01031 2.08557 A37 2.18773 -0.00017 0.00000 -0.01963 -0.01952 2.16822 A38 1.87885 0.00037 0.00000 0.00178 0.00024 1.87909 A39 2.28000 -0.00053 0.00000 -0.00050 -0.00141 2.27859 A40 2.12391 0.00022 0.00000 0.00111 0.00019 2.12409 A41 1.91162 -0.00119 0.00000 -0.00727 -0.00758 1.90404 A42 2.11278 0.00093 0.00000 0.00546 0.00567 2.11846 A43 1.87804 0.00030 0.00000 -0.00036 -0.00082 1.87722 A44 2.29232 -0.00123 0.00000 -0.00502 -0.00481 2.28751 A45 1.89637 -0.00010 0.00000 -0.01052 -0.01074 1.88563 A46 1.68092 -0.00100 0.00000 -0.01175 -0.01144 1.66948 A47 1.56639 0.00005 0.00000 -0.01177 -0.01167 1.55472 A48 1.87645 0.00055 0.00000 0.00758 0.00702 1.88348 A49 2.20725 -0.00014 0.00000 0.01115 0.01117 2.21842 A50 2.09751 0.00004 0.00000 -0.00296 -0.00308 2.09443 D1 0.82171 0.00031 0.00000 -0.16116 -0.16126 0.66045 D2 -2.77652 -0.00018 0.00000 -0.20144 -0.20131 -2.97784 D3 -1.16582 0.00017 0.00000 -0.17367 -0.17371 -1.33953 D4 2.93068 0.00015 0.00000 -0.16080 -0.16090 2.76978 D5 -0.66756 -0.00034 0.00000 -0.20108 -0.20095 -0.86851 D6 0.94314 0.00000 0.00000 -0.17331 -0.17334 0.76980 D7 -1.27052 -0.00002 0.00000 -0.17455 -0.17463 -1.44515 D8 1.41443 -0.00050 0.00000 -0.21482 -0.21469 1.19974 D9 3.02513 -0.00016 0.00000 -0.18706 -0.18708 2.83805 D10 -3.07250 -0.00063 0.00000 -0.01219 -0.01214 -3.08465 D11 -0.14134 -0.00030 0.00000 -0.04758 -0.04760 -0.18894 D12 0.53504 -0.00008 0.00000 0.03228 0.03242 0.56746 D13 -2.81698 0.00025 0.00000 -0.00311 -0.00304 -2.82002 D14 -1.04134 0.00002 0.00000 0.00433 0.00449 -1.03684 D15 1.88983 0.00035 0.00000 -0.03107 -0.03096 1.85886 D16 1.18065 0.00073 0.00000 -0.02203 -0.02188 1.15877 D17 3.14147 0.00060 0.00000 -0.02382 -0.02406 3.11741 D18 -0.90188 0.00039 0.00000 -0.03599 -0.03599 -0.93788 D19 -1.03853 0.00026 0.00000 -0.02364 -0.02345 -1.06197 D20 0.92229 0.00013 0.00000 -0.02543 -0.02562 0.89667 D21 -3.12107 -0.00009 0.00000 -0.03760 -0.03756 3.12456 D22 -3.08858 0.00039 0.00000 -0.02840 -0.02816 -3.11674 D23 -1.12776 0.00026 0.00000 -0.03019 -0.03033 -1.15810 D24 1.11207 0.00005 0.00000 -0.04236 -0.04227 1.06980 D25 0.01418 -0.00029 0.00000 -0.00650 -0.00650 0.00768 D26 2.94109 0.00028 0.00000 -0.02798 -0.02794 2.91315 D27 -2.91706 -0.00065 0.00000 0.02877 0.02881 -2.88825 D28 0.00985 -0.00008 0.00000 0.00729 0.00737 0.01722 D29 3.03426 -0.00029 0.00000 -0.02119 -0.02135 3.01291 D30 -0.54756 0.00069 0.00000 0.02436 0.02428 -0.52328 D31 0.95030 0.00095 0.00000 0.01940 0.01923 0.96953 D32 0.10713 -0.00072 0.00000 0.00208 0.00208 0.10921 D33 2.80849 0.00026 0.00000 0.04764 0.04772 2.85621 D34 -1.97683 0.00053 0.00000 0.04267 0.04267 -1.93417 D35 2.86385 0.00124 0.00000 0.17434 0.17432 3.03817 D36 0.72371 0.00039 0.00000 0.13830 0.13835 0.86206 D37 -1.31622 0.00010 0.00000 0.11818 0.11824 -1.19797 D38 0.15012 0.00032 0.00000 0.13002 0.12990 0.28002 D39 -1.99002 -0.00054 0.00000 0.09398 0.09393 -1.89609 D40 2.25323 -0.00083 0.00000 0.07385 0.07382 2.32706 D41 -1.39521 0.00054 0.00000 0.14431 0.14430 -1.25092 D42 2.74783 -0.00031 0.00000 0.10828 0.10833 2.85616 D43 0.70790 -0.00060 0.00000 0.08815 0.08822 0.79612 D44 -0.75915 -0.00066 0.00000 -0.04301 -0.04279 -0.80194 D45 1.17656 -0.00049 0.00000 -0.04214 -0.04229 1.13428 D46 -3.00612 -0.00050 0.00000 -0.04730 -0.04729 -3.05341 D47 -3.01975 -0.00041 0.00000 -0.02631 -0.02619 -3.04594 D48 -1.08404 -0.00024 0.00000 -0.02544 -0.02569 -1.10973 D49 1.01646 -0.00026 0.00000 -0.03060 -0.03069 0.98577 D50 1.28293 -0.00063 0.00000 -0.03482 -0.03468 1.24824 D51 -3.06455 -0.00046 0.00000 -0.03395 -0.03418 -3.09873 D52 -0.96405 -0.00048 0.00000 -0.03911 -0.03919 -1.00323 D53 -0.33012 -0.00218 0.00000 -0.44009 -0.43982 -0.76994 D54 1.81244 -0.00228 0.00000 -0.41244 -0.41224 1.40019 D55 -2.45582 -0.00151 0.00000 -0.40399 -0.40446 -2.86028 D56 1.95066 -0.00164 0.00000 -0.06888 -0.06908 1.88157 D57 -1.22252 0.00051 0.00000 0.02025 0.01998 -1.20254 D58 -0.06244 -0.00148 0.00000 -0.07938 -0.07933 -0.14177 D59 3.04757 0.00067 0.00000 0.00975 0.00973 3.05730 D60 -2.67172 -0.00144 0.00000 -0.04561 -0.04536 -2.71708 D61 0.43828 0.00071 0.00000 0.04352 0.04370 0.48199 D62 -0.08849 0.00012 0.00000 0.03680 0.03674 -0.05175 D63 -1.88948 0.00106 0.00000 0.05113 0.05107 -1.83841 D64 1.72849 0.00003 0.00000 0.01791 0.01765 1.74614 D65 1.78072 0.00016 0.00000 0.04608 0.04599 1.82671 D66 -0.02027 0.00110 0.00000 0.06040 0.06032 0.04005 D67 -2.68548 0.00007 0.00000 0.02719 0.02690 -2.65858 D68 -1.93693 0.00030 0.00000 0.02163 0.02185 -1.91508 D69 2.54527 0.00124 0.00000 0.03595 0.03618 2.58145 D70 -0.11995 0.00021 0.00000 0.00274 0.00276 -0.11718 D71 0.12482 0.00112 0.00000 0.06595 0.06592 0.19074 D72 -2.98860 -0.00078 0.00000 -0.01351 -0.01357 -3.00218 D73 3.01302 -0.00050 0.00000 -0.03674 -0.03687 2.97615 D74 -0.13739 -0.00044 0.00000 -0.02870 -0.02873 -0.16612 D75 -1.85651 -0.00004 0.00000 -0.00780 -0.00764 -1.86415 D76 0.09582 -0.00039 0.00000 -0.02178 -0.02192 0.07389 D77 2.79668 0.00049 0.00000 0.01328 0.01305 2.80973 D78 1.27502 0.00004 0.00000 0.00146 0.00166 1.27667 D79 -3.05584 -0.00031 0.00000 -0.01252 -0.01263 -3.06847 D80 -0.35498 0.00057 0.00000 0.02254 0.02234 -0.33264 Item Value Threshold Converged? Maximum Force 0.004711 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.338755 0.001800 NO RMS Displacement 0.068363 0.001200 NO Predicted change in Energy=-3.816123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058768 -0.050388 -0.040985 2 6 0 -0.006682 0.031139 1.464156 3 6 0 1.156774 0.003084 2.233000 4 6 0 1.155652 0.008709 3.631784 5 6 0 -0.010432 0.033968 4.385675 6 6 0 -0.009938 -0.123120 5.884445 7 8 0 -1.295991 0.066674 6.473669 8 1 0 -1.701626 0.848685 6.062112 9 1 0 0.731944 0.557521 6.337239 10 1 0 0.279712 -1.147417 6.146401 11 1 0 -0.887217 0.527785 3.968542 12 1 0 2.091198 -0.233440 4.136244 13 1 0 2.087560 -0.258843 1.731314 14 1 0 -0.864191 0.572855 1.858369 15 1 0 0.839025 -0.737163 -0.375227 16 1 0 -0.889396 -0.387741 -0.471460 17 1 0 0.263765 0.944847 -0.460828 18 6 0 -1.015017 -1.787646 2.147150 19 6 0 0.005430 -2.797740 1.751899 20 8 0 0.611759 -3.262311 2.914311 21 6 0 -0.116353 -2.809100 4.024276 22 8 0 0.112320 -3.217668 5.133115 23 6 0 -1.102449 -1.830737 3.538869 24 1 0 -1.961945 -1.581829 4.146819 25 8 0 0.358979 -3.167381 0.663641 26 1 0 -1.853102 -1.590884 1.489819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508767 0.000000 3 C 2.525763 1.394826 0.000000 4 C 3.833520 2.459702 1.398796 0.000000 5 C 4.428004 2.921523 2.448946 1.388791 0.000000 6 C 5.926275 4.422981 3.835388 2.539776 1.506980 7 O 6.655057 5.172891 4.899324 3.753695 2.452234 8 H 6.415225 4.968140 4.852586 3.843968 2.516812 9 H 6.442395 4.956772 4.163252 2.792886 2.152634 10 H 6.287769 4.836780 4.172242 2.902964 2.140096 11 H 4.159985 2.700731 2.732274 2.134516 1.089315 12 H 4.649033 3.407514 2.133408 1.090120 2.133206 13 H 2.701942 2.131035 1.089337 2.133499 3.396018 14 H 2.201779 1.088201 2.132906 2.746458 2.721504 15 H 1.091869 2.165372 2.729794 4.088118 4.897183 16 H 1.094592 2.168238 3.413746 4.601739 4.954006 17 H 1.099448 2.147922 2.990166 4.292003 4.938975 18 C 2.993161 2.188881 2.816161 3.184781 3.055890 19 C 3.281039 2.843502 3.066214 3.568351 3.867246 20 O 4.399547 3.651333 3.379946 3.392662 3.662988 21 C 4.916045 3.825337 3.569020 3.116423 2.867902 22 O 6.066781 4.902058 4.458116 3.708375 3.338693 23 C 4.163343 2.995284 3.189403 2.913969 2.320928 24 H 4.895538 3.690718 3.987614 3.537581 2.544849 25 O 3.209714 3.317388 3.626461 4.419514 4.923275 26 H 2.893395 2.457821 3.486031 4.024837 3.797573 6 7 8 9 10 6 C 0.000000 7 O 1.427283 0.000000 8 H 1.959024 0.972348 0.000000 9 H 1.103939 2.090948 2.466319 0.000000 10 H 1.096223 2.015927 2.813757 1.774188 0.000000 11 H 2.205443 2.579802 2.269201 2.869371 2.985146 12 H 2.735535 4.126339 4.389245 2.705101 2.856146 13 H 4.654720 5.834750 5.860064 4.870184 4.852924 14 H 4.174138 4.663011 4.295211 4.754804 4.759735 15 H 6.346754 7.218852 7.099940 6.837022 6.558412 16 H 6.421916 6.971845 6.698957 7.062623 6.763136 17 H 6.440339 7.161793 6.813278 6.825169 6.930607 18 C 4.212862 4.715529 4.769550 5.109650 4.252085 19 C 4.922577 5.673947 5.898168 5.728083 4.702175 20 O 4.366088 5.233610 5.671039 5.130496 3.876782 21 C 3.268951 3.957416 4.477193 4.171754 2.724238 22 O 3.186797 3.816717 4.548480 4.010723 2.310998 23 C 3.100204 3.500097 3.728951 4.110918 3.029278 24 H 2.992910 2.928359 3.105401 4.078210 3.035140 25 O 6.054786 6.852333 7.036929 6.797331 5.843561 26 H 4.986414 5.281726 5.184622 5.898778 5.140946 11 12 13 14 15 11 H 0.000000 12 H 3.078724 0.000000 13 H 3.804375 2.405066 0.000000 14 H 2.110781 3.817480 3.069316 0.000000 15 H 4.842348 4.709038 2.495024 3.099361 0.000000 16 H 4.533411 5.489871 3.705549 2.520214 1.766011 17 H 4.595435 5.085366 3.095252 2.605636 1.779721 18 C 2.948733 4.002576 3.483696 2.382878 3.302025 19 C 4.095051 4.075679 3.283548 3.482598 3.076609 20 O 4.209888 3.585515 3.549407 4.242869 4.153201 21 C 3.425220 3.394089 4.076606 4.085100 4.955935 22 O 4.047681 3.716898 4.922242 5.103490 6.084639 23 C 2.406984 3.620442 3.989268 2.942466 4.503929 24 H 2.374298 4.271561 4.897289 3.329374 5.385888 25 O 5.111715 4.864932 3.547888 4.112528 2.686196 26 H 3.400847 4.940012 4.166709 2.407393 3.384492 16 17 18 19 20 16 H 0.000000 17 H 1.762295 0.000000 18 C 2.971975 3.987901 0.000000 19 C 3.398843 4.355440 1.489236 0.000000 20 O 4.688290 5.404890 2.325848 1.390921 0.000000 21 C 5.164516 5.861123 2.318311 2.275666 1.402701 22 O 6.357923 6.974358 3.497404 3.408868 2.274757 23 C 4.267361 5.056480 1.395128 2.314249 2.319048 24 H 4.889244 5.706863 2.222096 3.329361 3.311653 25 O 3.251660 4.264260 2.447924 1.202472 2.266810 26 H 2.494574 3.836154 1.083138 2.231441 3.301270 21 22 23 24 25 21 C 0.000000 22 O 1.203637 0.000000 23 C 1.471462 2.437388 0.000000 24 H 2.219780 2.819810 1.081800 0.000000 25 O 3.412943 4.476557 3.491322 4.475846 0.000000 26 H 3.305121 4.447799 2.195362 2.659244 2.839228 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 -2.901327 -1.838517 -0.329348 2 6 0 -1.412411 -1.630730 -0.201545 3 6 0 -0.815249 -1.488330 1.050916 4 6 0 0.547512 -1.227990 1.229062 5 6 0 1.432334 -1.078190 0.169161 6 6 0 2.860989 -0.639206 0.362102 7 8 0 3.632141 -0.678953 -0.838266 8 1 0 3.432465 -1.513745 -1.295117 9 1 0 3.339367 -1.241066 1.154314 10 1 0 2.883085 0.408052 0.685315 11 1 0 1.230975 -1.618551 -0.754999 12 1 0 0.874808 -0.919601 2.222106 13 1 0 -1.470509 -1.351612 1.910334 14 1 0 -0.817251 -2.064426 -1.002714 15 1 0 -3.456270 -1.248987 0.403229 16 1 0 -3.266243 -1.563780 -1.324078 17 1 0 -3.144683 -2.900543 -0.182163 18 6 0 -0.970275 0.311121 -1.109802 19 6 0 -1.676758 1.199915 -0.146085 20 8 0 -0.710452 1.860472 0.605299 21 6 0 0.548199 1.646183 0.024398 22 8 0 1.520441 2.251741 0.394245 23 6 0 0.387077 0.620246 -1.018047 24 1 0 1.134338 0.514585 -1.793114 25 8 0 -2.851296 1.346372 0.065932 26 1 0 -1.467298 0.015604 -2.025676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0213140 0.5779602 0.4361437 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 926.5481268436 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-13362/556231/Gau-23586.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999966 -0.004671 0.000353 0.006726 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) = -689.095864385 A.U. after 13 cycles NFock= 13 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 -0.002154171 0.001810571 0.000147588 2 6 -0.000160611 0.000054446 -0.003970271 3 6 0.001650133 -0.001886273 0.001803582 4 6 0.001494775 -0.002845907 -0.000757663 5 6 -0.001554762 0.000879098 -0.000205481 6 6 -0.004658844 -0.000633804 0.003695886 7 8 -0.000197404 -0.000445602 -0.006106079 8 1 0.002342912 0.000125510 0.003550949 9 1 0.000057210 0.000598966 -0.001206820 10 1 0.001117598 0.001007338 0.000778646 11 1 0.001022629 -0.000233977 0.000493876 12 1 -0.000421408 0.000892298 0.000129304 13 1 0.000111386 0.001504610 0.000059486 14 1 0.000066199 -0.000631154 0.000424441 15 1 0.000615213 -0.000474796 0.000105214 16 1 -0.000139837 -0.000308215 0.000267774 17 1 0.000504026 -0.000416419 0.000199995 18 6 -0.002837996 -0.004107149 -0.001989986 19 6 0.003560431 0.006270180 -0.002031125 20 8 -0.000065448 -0.001433315 0.001161238 21 6 -0.000336361 -0.000028380 -0.000400218 22 8 0.000804694 -0.000492863 0.000377239 23 6 -0.000515764 0.001222427 0.004159195 24 1 0.000541995 0.000634873 0.000598934 25 8 -0.001918632 -0.001686130 -0.000323039 26 1 0.001072038 0.000623666 -0.000962666 ------------------------------------------------------------------- Cartesian Forces: Max 0.006270180 RMS 0.001856677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003666565 RMS 0.000800677 Search for a saddle point. Step number 9 out of a maximum of 156 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 --- -0.01331 0.00033 0.00323 0.01137 0.01346 Eigenvalues --- 0.01597 0.01689 0.01966 0.02114 0.02205 Eigenvalues --- 0.03201 0.03452 0.03597 0.03836 0.04074 Eigenvalues --- 0.04387 0.04694 0.04838 0.04931 0.05562 Eigenvalues --- 0.06305 0.06311 0.06521 0.06566 0.06703 Eigenvalues --- 0.07335 0.07862 0.07946 0.09133 0.11131 Eigenvalues --- 0.12472 0.12543 0.12652 0.14348 0.15709 Eigenvalues --- 0.15803 0.15930 0.15981 0.15995 0.16011 Eigenvalues --- 0.16319 0.17722 0.20291 0.21773 0.23128 Eigenvalues --- 0.24971 0.25040 0.32319 0.33714 0.34712 Eigenvalues --- 0.34813 0.34813 0.34816 0.34826 0.34993 Eigenvalues --- 0.35137 0.35179 0.35181 0.35428 0.35580 Eigenvalues --- 0.35738 0.35739 0.35948 0.37579 0.40316 Eigenvalues --- 0.40907 0.44220 0.44378 0.45155 0.47017 Eigenvalues --- 1.03536 1.03548 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D4 D7 1 0.48862 0.42590 0.18389 -0.17952 -0.17836 D61 D67 D1 D12 D69 1 -0.17654 -0.17581 -0.16823 -0.15983 0.14775 RFO step: Lambda0=4.349972609D-06 Lambda=-3.20684683D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04302692 RMS(Int)= 0.02641759 Iteration 2 RMS(Cart)= 0.02557388 RMS(Int)= 0.00242440 Iteration 3 RMS(Cart)= 0.00233612 RMS(Int)= 0.00008648 Iteration 4 RMS(Cart)= 0.00001179 RMS(Int)= 0.00008620 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85116 -0.00080 0.00000 -0.00173 -0.00173 2.84943 R2 2.06333 0.00071 0.00000 0.00145 0.00145 2.06478 R3 2.06848 0.00011 0.00000 0.00080 0.00080 2.06928 R4 2.07765 -0.00036 0.00000 -0.00084 -0.00084 2.07682 R5 2.63584 0.00278 0.00000 0.00870 0.00880 2.64463 R6 2.05640 -0.00021 0.00000 -0.00038 -0.00038 2.05602 R7 4.13639 -0.00009 0.00000 -0.02528 -0.02526 4.11113 R8 2.64334 0.00065 0.00000 0.00375 0.00381 2.64716 R9 2.05855 -0.00029 0.00000 -0.00078 -0.00078 2.05777 R10 2.62444 0.00171 0.00000 0.00140 0.00138 2.62581 R11 2.06003 -0.00050 0.00000 -0.00152 -0.00152 2.05851 R12 2.84778 0.00064 0.00000 0.00180 0.00180 2.84958 R13 2.05851 -0.00112 0.00000 -0.00503 -0.00503 2.05347 R14 4.38592 -0.00088 0.00000 -0.02923 -0.02930 4.35662 R15 2.69717 -0.00303 0.00000 -0.00906 -0.00906 2.68812 R16 2.08614 -0.00009 0.00000 0.00057 0.00057 2.08671 R17 2.07156 -0.00046 0.00000 -0.00332 -0.00332 2.06824 R18 1.83747 -0.00238 0.00000 -0.00189 -0.00189 1.83558 R19 2.81425 -0.00137 0.00000 -0.00383 -0.00375 2.81050 R20 2.63641 0.00367 0.00000 0.01073 0.01066 2.64707 R21 2.04683 -0.00013 0.00000 -0.00026 -0.00026 2.04657 R22 2.62846 0.00178 0.00000 0.00348 0.00352 2.63198 R23 2.27234 0.00025 0.00000 -0.00022 -0.00022 2.27212 R24 2.65072 0.00089 0.00000 0.00441 0.00437 2.65509 R25 2.27454 0.00067 0.00000 0.00069 0.00069 2.27523 R26 2.78066 0.00084 0.00000 0.00181 0.00174 2.78240 R27 2.04431 0.00005 0.00000 0.00011 0.00011 2.04442 A1 1.95021 -0.00052 0.00000 -0.00209 -0.00209 1.94812 A2 1.95132 -0.00030 0.00000 0.00030 0.00030 1.95162 A3 1.91785 0.00015 0.00000 -0.00177 -0.00177 1.91607 A4 1.88049 0.00030 0.00000 -0.00113 -0.00113 1.87936 A5 1.89572 0.00001 0.00000 0.00154 0.00154 1.89725 A6 1.86536 0.00040 0.00000 0.00344 0.00345 1.86880 A7 2.10902 0.00099 0.00000 0.00504 0.00498 2.11401 A8 2.00697 -0.00028 0.00000 -0.00942 -0.00942 1.99755 A9 1.86122 0.00020 0.00000 0.00672 0.00677 1.86799 A10 2.05740 -0.00052 0.00000 -0.00173 -0.00174 2.05566 A11 1.76761 -0.00053 0.00000 0.00171 0.00164 1.76925 A12 1.50835 -0.00025 0.00000 0.00241 0.00240 1.51075 A13 2.15371 0.00002 0.00000 0.00025 0.00027 2.15397 A14 2.05296 0.00016 0.00000 0.00125 0.00123 2.05419 A15 2.05126 -0.00003 0.00000 0.00056 0.00051 2.05177 A16 2.14550 0.00053 0.00000 -0.00752 -0.00764 2.13786 A17 2.05011 0.00007 0.00000 0.00519 0.00522 2.05533 A18 2.06397 -0.00044 0.00000 0.00449 0.00451 2.06848 A19 2.13852 0.00090 0.00000 0.01698 0.01701 2.15552 A20 2.06712 0.00006 0.00000 -0.00117 -0.00121 2.06592 A21 1.75421 -0.00059 0.00000 -0.00579 -0.00593 1.74828 A22 2.01348 -0.00087 0.00000 -0.01158 -0.01162 2.00185 A23 1.85383 -0.00012 0.00000 -0.01279 -0.01258 1.84126 A24 1.41597 0.00035 0.00000 0.00500 0.00495 1.42092 A25 1.97841 -0.00120 0.00000 -0.01454 -0.01453 1.96388 A26 1.92184 -0.00032 0.00000 -0.00154 -0.00151 1.92033 A27 1.91256 0.00036 0.00000 0.00650 0.00648 1.91904 A28 1.93288 0.00073 0.00000 0.01329 0.01328 1.94616 A29 1.83763 0.00079 0.00000 -0.00256 -0.00256 1.83507 A30 1.87604 -0.00027 0.00000 -0.00049 -0.00050 1.87554 A31 1.88399 0.00020 0.00000 -0.00623 -0.00623 1.87777 A32 1.73667 -0.00099 0.00000 -0.02355 -0.02348 1.71319 A33 1.94529 -0.00015 0.00000 0.00400 0.00375 1.94904 A34 1.58693 -0.00009 0.00000 0.00719 0.00729 1.59422 A35 1.86163 0.00073 0.00000 0.00490 0.00500 1.86663 A36 2.08557 -0.00034 0.00000 0.00117 0.00111 2.08667 A37 2.16822 0.00026 0.00000 -0.00014 -0.00019 2.16802 A38 1.87909 -0.00034 0.00000 -0.00254 -0.00274 1.87635 A39 2.27859 -0.00018 0.00000 0.00002 -0.00044 2.27815 A40 2.12409 0.00061 0.00000 0.00502 0.00457 2.12866 A41 1.90404 0.00078 0.00000 0.00301 0.00313 1.90717 A42 2.11846 -0.00072 0.00000 -0.00473 -0.00471 2.11375 A43 1.87722 -0.00024 0.00000 0.00066 0.00062 1.87784 A44 2.28751 0.00096 0.00000 0.00407 0.00409 2.29160 A45 1.88563 0.00040 0.00000 -0.00227 -0.00250 1.88313 A46 1.66948 0.00034 0.00000 0.01013 0.01024 1.67973 A47 1.55472 -0.00049 0.00000 -0.01643 -0.01629 1.53843 A48 1.88348 -0.00077 0.00000 -0.00471 -0.00470 1.87878 A49 2.21842 0.00013 0.00000 0.00937 0.00933 2.22775 A50 2.09443 0.00061 0.00000 0.00011 0.00011 2.09454 D1 0.66045 -0.00001 0.00000 -0.08596 -0.08596 0.57450 D2 -2.97784 0.00021 0.00000 -0.09950 -0.09947 -3.07730 D3 -1.33953 -0.00007 0.00000 -0.09656 -0.09660 -1.43613 D4 2.76978 -0.00019 0.00000 -0.08867 -0.08866 2.68112 D5 -0.86851 0.00003 0.00000 -0.10220 -0.10217 -0.97068 D6 0.76980 -0.00026 0.00000 -0.09927 -0.09930 0.67049 D7 -1.44515 0.00022 0.00000 -0.08534 -0.08533 -1.53048 D8 1.19974 0.00044 0.00000 -0.09887 -0.09884 1.10090 D9 2.83805 0.00016 0.00000 -0.09593 -0.09597 2.74208 D10 -3.08465 -0.00030 0.00000 -0.00576 -0.00572 -3.09037 D11 -0.18894 0.00044 0.00000 0.00418 0.00418 -0.18476 D12 0.56746 -0.00061 0.00000 0.01016 0.01022 0.57768 D13 -2.82002 0.00013 0.00000 0.02010 0.02013 -2.79989 D14 -1.03684 0.00008 0.00000 0.00685 0.00696 -1.02988 D15 1.85886 0.00081 0.00000 0.01679 0.01687 1.87573 D16 1.15877 0.00030 0.00000 -0.01495 -0.01498 1.14379 D17 3.11741 0.00058 0.00000 -0.01967 -0.01963 3.09778 D18 -0.93788 0.00078 0.00000 -0.01487 -0.01485 -0.95273 D19 -1.06197 -0.00066 0.00000 -0.02484 -0.02488 -1.08686 D20 0.89667 -0.00037 0.00000 -0.02956 -0.02953 0.86714 D21 3.12456 -0.00017 0.00000 -0.02476 -0.02475 3.09981 D22 -3.11674 -0.00006 0.00000 -0.02360 -0.02363 -3.14037 D23 -1.15810 0.00023 0.00000 -0.02832 -0.02828 -1.18637 D24 1.06980 0.00043 0.00000 -0.02352 -0.02350 1.04630 D25 0.00768 -0.00026 0.00000 -0.00628 -0.00622 0.00146 D26 2.91315 0.00044 0.00000 0.00503 0.00502 2.91816 D27 -2.88825 -0.00102 0.00000 -0.01630 -0.01621 -2.90446 D28 0.01722 -0.00031 0.00000 -0.00499 -0.00497 0.01224 D29 3.01291 0.00025 0.00000 0.00354 0.00344 3.01635 D30 -0.52328 0.00030 0.00000 0.01330 0.01332 -0.50996 D31 0.96953 0.00040 0.00000 0.01580 0.01568 0.98521 D32 0.10921 -0.00053 0.00000 -0.00793 -0.00795 0.10126 D33 2.85621 -0.00047 0.00000 0.00184 0.00193 2.85813 D34 -1.93417 -0.00037 0.00000 0.00434 0.00429 -1.92988 D35 3.03817 -0.00002 0.00000 0.08832 0.08840 3.12657 D36 0.86206 0.00015 0.00000 0.08281 0.08287 0.94493 D37 -1.19797 0.00046 0.00000 0.08040 0.08047 -1.11751 D38 0.28002 -0.00026 0.00000 0.07690 0.07696 0.35698 D39 -1.89609 -0.00008 0.00000 0.07139 0.07143 -1.82466 D40 2.32706 0.00022 0.00000 0.06898 0.06903 2.39608 D41 -1.25092 -0.00036 0.00000 0.08027 0.08016 -1.17076 D42 2.85616 -0.00018 0.00000 0.07476 0.07463 2.93079 D43 0.79612 0.00012 0.00000 0.07235 0.07222 0.86835 D44 -0.80194 -0.00028 0.00000 -0.04022 -0.04011 -0.84205 D45 1.13428 -0.00089 0.00000 -0.04189 -0.04181 1.09247 D46 -3.05341 -0.00031 0.00000 -0.04311 -0.04310 -3.09651 D47 -3.04594 -0.00095 0.00000 -0.05060 -0.05061 -3.09655 D48 -1.10973 -0.00155 0.00000 -0.05227 -0.05230 -1.16203 D49 0.98577 -0.00098 0.00000 -0.05349 -0.05359 0.93218 D50 1.24824 -0.00013 0.00000 -0.04031 -0.04026 1.20799 D51 -3.09873 -0.00073 0.00000 -0.04198 -0.04195 -3.14068 D52 -1.00323 -0.00016 0.00000 -0.04320 -0.04324 -1.04648 D53 -0.76994 -0.00171 0.00000 -0.38791 -0.38785 -1.15779 D54 1.40019 -0.00246 0.00000 -0.39051 -0.39055 1.00965 D55 -2.86028 -0.00199 0.00000 -0.38603 -0.38605 3.03685 D56 1.88157 0.00080 0.00000 -0.00223 -0.00240 1.87918 D57 -1.20254 -0.00107 0.00000 -0.05340 -0.05351 -1.25605 D58 -0.14177 0.00113 0.00000 0.00153 0.00156 -0.14022 D59 3.05730 -0.00073 0.00000 -0.04965 -0.04956 3.00774 D60 -2.71708 0.00003 0.00000 -0.00739 -0.00742 -2.72450 D61 0.48199 -0.00184 0.00000 -0.05856 -0.05853 0.42346 D62 -0.05175 0.00024 0.00000 0.03526 0.03529 -0.01646 D63 -1.83841 0.00001 0.00000 0.02666 0.02667 -1.81173 D64 1.74614 -0.00003 0.00000 0.01586 0.01577 1.76191 D65 1.82671 -0.00061 0.00000 0.01217 0.01221 1.83892 D66 0.04005 -0.00084 0.00000 0.00357 0.00359 0.04364 D67 -2.65858 -0.00087 0.00000 -0.00723 -0.00731 -2.66589 D68 -1.91508 0.00032 0.00000 0.02228 0.02237 -1.89271 D69 2.58145 0.00009 0.00000 0.01369 0.01375 2.59521 D70 -0.11718 0.00006 0.00000 0.00288 0.00285 -0.11433 D71 0.19074 -0.00083 0.00000 -0.00609 -0.00615 0.18459 D72 -3.00218 0.00081 0.00000 0.03944 0.03947 -2.96270 D73 2.97615 0.00049 0.00000 0.00770 0.00780 2.98395 D74 -0.16612 0.00033 0.00000 0.00794 0.00801 -0.15811 D75 -1.86415 -0.00003 0.00000 -0.00759 -0.00739 -1.87154 D76 0.07389 0.00035 0.00000 -0.00723 -0.00726 0.06663 D77 2.80973 0.00028 0.00000 0.00558 0.00556 2.81528 D78 1.27667 -0.00021 0.00000 -0.00733 -0.00715 1.26952 D79 -3.06847 0.00017 0.00000 -0.00696 -0.00702 -3.07549 D80 -0.33264 0.00009 0.00000 0.00584 0.00580 -0.32684 Item Value Threshold Converged? Maximum Force 0.003667 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.345040 0.001800 NO RMS Displacement 0.052361 0.001200 NO Predicted change in Energy=-2.612122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071223 -0.066237 -0.044732 2 6 0 0.009254 0.013662 1.459727 3 6 0 1.173874 -0.025250 2.234770 4 6 0 1.168998 -0.014468 3.635535 5 6 0 -0.004830 0.034558 4.377485 6 6 0 -0.047760 -0.109683 5.877888 7 8 0 -1.367514 -0.003485 6.397938 8 1 0 -1.671043 0.906406 6.244699 9 1 0 0.632623 0.622194 6.347765 10 1 0 0.293943 -1.108434 6.167009 11 1 0 -0.869239 0.530322 3.944097 12 1 0 2.098293 -0.260065 4.148078 13 1 0 2.104965 -0.290404 1.736249 14 1 0 -0.838630 0.575244 1.846335 15 1 0 0.901046 -0.692606 -0.380754 16 1 0 -0.850060 -0.479244 -0.468666 17 1 0 0.196969 0.941063 -0.465855 18 6 0 -1.025420 -1.771072 2.150406 19 6 0 -0.017711 -2.777945 1.723041 20 8 0 0.609518 -3.256285 2.870916 21 6 0 -0.090322 -2.806853 4.003302 22 8 0 0.170187 -3.224749 5.101989 23 6 0 -1.088102 -1.824132 3.548767 24 1 0 -1.928376 -1.573518 4.182451 25 8 0 0.279466 -3.168763 0.625498 26 1 0 -1.872808 -1.558396 1.510415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507853 0.000000 3 C 2.532519 1.399480 0.000000 4 C 3.840854 2.465753 1.400814 0.000000 5 C 4.424020 2.917868 2.446252 1.389521 0.000000 6 C 5.923975 4.420251 3.843413 2.552982 1.507931 7 O 6.601659 5.126570 4.877611 3.750318 2.437331 8 H 6.598369 5.149403 5.004105 3.965045 2.650070 9 H 6.453923 4.965060 4.198674 2.837116 2.152595 10 H 6.302500 4.847541 4.172537 2.893241 2.144315 11 H 4.141390 2.685290 2.721170 2.132233 1.086651 12 H 4.661142 3.415588 2.137858 1.089315 2.136015 13 H 2.712609 2.135631 1.088926 2.135289 3.396022 14 H 2.194416 1.088001 2.135801 2.753101 2.719244 15 H 1.092637 2.163672 2.713074 4.081942 4.897982 16 H 1.095015 2.167966 3.407490 4.597508 4.946068 17 H 1.099004 2.145501 3.030096 4.321953 4.931574 18 C 2.987929 2.175514 2.809253 3.179109 3.043318 19 C 3.238255 2.804128 3.042872 3.564087 3.867352 20 O 4.355132 3.611693 3.341073 3.377430 3.671079 21 C 4.891181 3.799341 3.530327 3.085215 2.867218 22 O 6.039431 4.876400 4.411929 3.667971 3.343443 23 C 4.165029 2.990948 3.174760 2.894290 2.305424 24 H 4.913183 3.699565 3.976751 3.510481 2.514750 25 O 3.180918 3.301027 3.642993 4.449850 4.941609 26 H 2.902460 2.452773 3.486760 4.019009 3.774511 6 7 8 9 10 6 C 0.000000 7 O 1.422491 0.000000 8 H 1.949880 0.971345 0.000000 9 H 1.104242 2.096316 2.323419 0.000000 10 H 1.094466 2.008652 2.815454 1.772696 0.000000 11 H 2.196357 2.560188 2.465178 2.835781 2.996640 12 H 2.760508 4.139990 4.468150 2.786609 2.837514 13 H 4.671195 5.819947 6.001393 4.926125 4.855987 14 H 4.165096 4.618629 4.488674 4.735997 4.773439 15 H 6.356936 7.181359 7.284855 6.861029 6.588982 16 H 6.407731 6.902489 6.903862 7.062241 6.762899 17 H 6.434830 7.102917 6.965789 6.834976 6.942962 18 C 4.196446 4.613342 4.934466 5.108293 4.279358 19 C 4.937943 5.601273 6.062453 5.776846 4.757441 20 O 4.401704 5.189340 5.823346 5.208801 3.946781 21 C 3.284907 3.901843 4.616366 4.216340 2.777394 22 O 3.217632 3.797440 4.665014 4.069985 2.372419 23 C 3.073509 3.392728 3.881200 4.096315 3.045893 24 H 2.924728 2.772715 3.235600 4.008547 3.015538 25 O 6.087089 6.786206 7.210195 6.873166 5.912149 26 H 4.950191 5.153732 5.341292 5.867888 5.155690 11 12 13 14 15 11 H 0.000000 12 H 3.077753 0.000000 13 H 3.793952 2.412030 0.000000 14 H 2.098466 3.823778 3.070213 0.000000 15 H 4.830507 4.704340 2.468378 3.097392 0.000000 16 H 4.526817 5.482258 3.691812 2.543876 1.766246 17 H 4.555566 5.132847 3.163261 2.559787 1.780966 18 C 2.922008 4.003926 3.487580 2.373298 3.358740 19 C 4.074656 4.086318 3.270136 3.454415 3.101405 20 O 4.204382 3.581191 3.510027 4.222264 4.151000 21 C 3.427383 3.361120 4.036252 4.080570 4.967172 22 O 4.064687 3.662907 4.866411 5.104600 6.083287 23 C 2.397424 3.599805 3.979098 2.952544 4.547329 24 H 2.367430 4.235611 4.888571 3.355915 5.441000 25 O 5.100574 4.917034 3.584852 4.093674 2.744131 26 H 3.360461 4.940908 4.181086 2.394741 3.467042 16 17 18 19 20 16 H 0.000000 17 H 1.764525 0.000000 18 C 2.925595 3.961657 0.000000 19 C 3.283354 4.320691 1.487250 0.000000 20 O 4.582045 5.377915 2.323363 1.392782 0.000000 21 C 5.098378 5.839758 2.319585 2.281599 1.405013 22 O 6.293719 6.953818 3.500642 3.413536 2.274135 23 C 4.243248 5.041320 1.400771 2.321373 2.322166 24 H 4.898275 5.696223 2.232390 3.339159 3.315529 25 O 3.115531 4.253060 2.445734 1.202354 2.271233 26 H 2.475347 3.799594 1.082998 2.230223 3.300868 21 22 23 24 25 21 C 0.000000 22 O 1.204000 0.000000 23 C 1.472382 2.440802 0.000000 24 H 2.220733 2.824195 1.081861 0.000000 25 O 3.417204 4.478175 3.496252 4.480100 0.000000 26 H 3.309137 4.455330 2.200286 2.672657 2.829955 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 -2.888944 -1.834621 -0.315470 2 6 0 -1.402199 -1.621662 -0.181833 3 6 0 -0.803711 -1.465894 1.073592 4 6 0 0.561489 -1.206651 1.250519 5 6 0 1.441675 -1.080025 0.182807 6 6 0 2.878480 -0.648503 0.335237 7 8 0 3.572465 -0.616719 -0.906075 8 1 0 3.638840 -1.530506 -1.228717 9 1 0 3.391458 -1.294420 1.069400 10 1 0 2.922152 0.377575 0.713541 11 1 0 1.226225 -1.626300 -0.731510 12 1 0 0.894333 -0.892292 2.238952 13 1 0 -1.458332 -1.327059 1.932636 14 1 0 -0.809361 -2.075073 -0.973482 15 1 0 -3.442883 -1.307429 0.464963 16 1 0 -3.264665 -1.486102 -1.283161 17 1 0 -3.118676 -2.907189 -0.247425 18 6 0 -0.946070 0.290078 -1.114604 19 6 0 -1.685411 1.168097 -0.168892 20 8 0 -0.741510 1.841278 0.602938 21 6 0 0.536131 1.637440 0.055085 22 8 0 1.490482 2.251815 0.456795 23 6 0 0.411716 0.613052 -0.995181 24 1 0 1.183454 0.512035 -1.746606 25 8 0 -2.866662 1.332080 -0.015890 26 1 0 -1.419675 -0.018749 -2.038297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0283737 0.5789952 0.4401495 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 927.8846925812 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-13362/556231/Gau-23586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.000152 0.000524 -0.003107 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) = -689.097820345 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 -0.000955962 0.000598546 0.000053778 2 6 0.000954746 0.000570331 -0.001114508 3 6 0.000457370 -0.000445135 0.002437714 4 6 0.000955142 -0.001447877 -0.002891428 5 6 -0.001846407 -0.001005430 -0.001589054 6 6 -0.001292950 -0.001606857 0.001557673 7 8 -0.000348475 0.002436688 -0.001555133 8 1 0.000079446 -0.000939981 0.001206416 9 1 -0.000519650 -0.000042403 -0.000300825 10 1 0.001407685 0.000038889 0.000009476 11 1 -0.000042231 0.000867145 0.000364809 12 1 0.000059226 0.000409853 -0.000007454 13 1 0.000133506 0.000963432 -0.000140946 14 1 0.000008620 -0.000573749 0.001033009 15 1 0.000073079 -0.000104916 -0.000200576 16 1 0.000192951 0.000013941 0.000234861 17 1 0.000577392 -0.000266334 -0.000052393 18 6 -0.002006437 -0.001708310 0.000803125 19 6 -0.001915398 0.000724239 0.000488636 20 8 0.000869743 -0.000041792 0.000623457 21 6 0.000494604 -0.000770656 -0.001010315 22 8 0.000219445 0.000322945 -0.000072757 23 6 0.001334735 0.001654044 0.001273520 24 1 -0.000044707 0.000175888 -0.000249243 25 8 0.000313730 -0.000028078 -0.000002852 26 1 0.000840798 0.000205576 -0.000898990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891428 RMS 0.000982664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002376625 RMS 0.000446094 Search for a saddle point. Step number 10 out of a maximum of 156 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 --- -0.01333 0.00280 0.00346 0.01138 0.01347 Eigenvalues --- 0.01584 0.01678 0.01955 0.02114 0.02205 Eigenvalues --- 0.03206 0.03450 0.03597 0.03837 0.04088 Eigenvalues --- 0.04397 0.04696 0.04845 0.04930 0.05559 Eigenvalues --- 0.06306 0.06311 0.06539 0.06577 0.06704 Eigenvalues --- 0.07342 0.07857 0.07946 0.09131 0.11133 Eigenvalues --- 0.12468 0.12551 0.12644 0.14345 0.15727 Eigenvalues --- 0.15814 0.15933 0.15984 0.15997 0.16014 Eigenvalues --- 0.16322 0.17741 0.20295 0.21771 0.23129 Eigenvalues --- 0.25012 0.25045 0.32325 0.33714 0.34712 Eigenvalues --- 0.34813 0.34814 0.34816 0.34828 0.34995 Eigenvalues --- 0.35138 0.35180 0.35181 0.35439 0.35581 Eigenvalues --- 0.35738 0.35739 0.35949 0.37577 0.40323 Eigenvalues --- 0.40909 0.44222 0.44380 0.45155 0.47065 Eigenvalues --- 1.03536 1.03548 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D67 D61 1 0.48892 0.42637 0.18332 -0.17656 -0.17540 D4 D7 D1 D12 D69 1 -0.17532 -0.17421 -0.16412 -0.16059 0.14680 RFO step: Lambda0=1.297581737D-05 Lambda=-5.68860972D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02669905 RMS(Int)= 0.00048817 Iteration 2 RMS(Cart)= 0.00062770 RMS(Int)= 0.00006049 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00006048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84943 -0.00005 0.00000 -0.00029 -0.00029 2.84914 R2 2.06478 0.00018 0.00000 0.00066 0.00066 2.06544 R3 2.06928 -0.00026 0.00000 -0.00082 -0.00082 2.06846 R4 2.07682 -0.00016 0.00000 -0.00043 -0.00043 2.07639 R5 2.64463 0.00021 0.00000 -0.00249 -0.00248 2.64215 R6 2.05602 0.00006 0.00000 -0.00022 -0.00022 2.05581 R7 4.11113 0.00100 0.00000 0.04512 0.04512 4.15625 R8 2.64716 -0.00238 0.00000 -0.00317 -0.00312 2.64403 R9 2.05777 -0.00006 0.00000 -0.00027 -0.00027 2.05750 R10 2.62581 0.00139 0.00000 0.00246 0.00250 2.62831 R11 2.05851 -0.00005 0.00000 -0.00044 -0.00044 2.05807 R12 2.84958 0.00094 0.00000 0.00301 0.00301 2.85259 R13 2.05347 0.00028 0.00000 0.00005 0.00005 2.05352 R14 4.35662 -0.00173 0.00000 -0.01544 -0.01548 4.34114 R15 2.68812 0.00023 0.00000 0.00014 0.00014 2.68826 R16 2.08671 -0.00048 0.00000 -0.00163 -0.00163 2.08509 R17 2.06824 0.00041 0.00000 0.00141 0.00141 2.06965 R18 1.83558 -0.00110 0.00000 -0.00312 -0.00312 1.83246 R19 2.81050 -0.00103 0.00000 -0.00499 -0.00499 2.80550 R20 2.64707 -0.00033 0.00000 -0.00272 -0.00279 2.64429 R21 2.04657 -0.00009 0.00000 -0.00055 -0.00055 2.04602 R22 2.63198 0.00046 0.00000 0.00156 0.00157 2.63355 R23 2.27212 0.00009 0.00000 0.00027 0.00027 2.27239 R24 2.65509 -0.00053 0.00000 -0.00190 -0.00189 2.65320 R25 2.27523 -0.00013 0.00000 0.00003 0.00003 2.27526 R26 2.78240 0.00058 0.00000 0.00290 0.00289 2.78529 R27 2.04442 -0.00007 0.00000 -0.00038 -0.00038 2.04404 A1 1.94812 0.00014 0.00000 0.00144 0.00144 1.94956 A2 1.95162 -0.00022 0.00000 -0.00056 -0.00056 1.95106 A3 1.91607 0.00024 0.00000 0.00180 0.00180 1.91787 A4 1.87936 -0.00003 0.00000 -0.00210 -0.00210 1.87727 A5 1.89725 -0.00032 0.00000 -0.00330 -0.00330 1.89395 A6 1.86880 0.00018 0.00000 0.00261 0.00261 1.87141 A7 2.11401 -0.00011 0.00000 0.00567 0.00565 2.11966 A8 1.99755 0.00038 0.00000 0.00368 0.00370 2.00125 A9 1.86799 0.00013 0.00000 0.00409 0.00415 1.87214 A10 2.05566 -0.00025 0.00000 -0.00612 -0.00615 2.04951 A11 1.76925 0.00032 0.00000 0.00161 0.00154 1.77079 A12 1.51075 -0.00056 0.00000 -0.01470 -0.01476 1.49599 A13 2.15397 -0.00037 0.00000 -0.00572 -0.00572 2.14825 A14 2.05419 0.00015 0.00000 0.00344 0.00340 2.05760 A15 2.05177 0.00028 0.00000 0.00539 0.00532 2.05710 A16 2.13786 0.00009 0.00000 -0.00269 -0.00268 2.13517 A17 2.05533 -0.00008 0.00000 0.00252 0.00243 2.05776 A18 2.06848 0.00007 0.00000 0.00376 0.00368 2.07216 A19 2.15552 0.00023 0.00000 0.00521 0.00517 2.16069 A20 2.06592 0.00014 0.00000 0.00150 0.00154 2.06745 A21 1.74828 0.00017 0.00000 -0.00360 -0.00377 1.74451 A22 2.00185 -0.00042 0.00000 -0.00432 -0.00432 1.99753 A23 1.84126 -0.00054 0.00000 -0.00935 -0.00917 1.83209 A24 1.42092 0.00050 0.00000 0.00677 0.00675 1.42767 A25 1.96388 -0.00028 0.00000 -0.00208 -0.00211 1.96177 A26 1.92033 0.00007 0.00000 -0.00254 -0.00257 1.91776 A27 1.91904 -0.00032 0.00000 0.00131 0.00128 1.92032 A28 1.94616 -0.00031 0.00000 -0.00728 -0.00730 1.93886 A29 1.83507 0.00107 0.00000 0.01573 0.01572 1.85080 A30 1.87554 -0.00019 0.00000 -0.00443 -0.00441 1.87113 A31 1.87777 0.00121 0.00000 0.00746 0.00746 1.88523 A32 1.71319 -0.00001 0.00000 -0.01053 -0.01039 1.70281 A33 1.94904 -0.00054 0.00000 -0.00736 -0.00757 1.94147 A34 1.59422 0.00009 0.00000 -0.00318 -0.00312 1.59110 A35 1.86663 0.00008 0.00000 -0.00049 -0.00062 1.86601 A36 2.08667 -0.00029 0.00000 -0.00066 -0.00077 2.08591 A37 2.16802 0.00044 0.00000 0.01289 0.01291 2.18093 A38 1.87635 0.00045 0.00000 0.00157 0.00152 1.87787 A39 2.27815 0.00004 0.00000 0.00052 0.00054 2.27869 A40 2.12866 -0.00049 0.00000 -0.00212 -0.00210 2.12656 A41 1.90717 -0.00051 0.00000 -0.00352 -0.00355 1.90362 A42 2.11375 -0.00009 0.00000 -0.00062 -0.00061 2.11314 A43 1.87784 0.00019 0.00000 0.00063 0.00056 1.87839 A44 2.29160 -0.00010 0.00000 -0.00002 -0.00001 2.29159 A45 1.88313 0.00016 0.00000 0.00067 0.00048 1.88361 A46 1.67973 0.00017 0.00000 -0.00102 -0.00099 1.67873 A47 1.53843 -0.00025 0.00000 -0.01097 -0.01083 1.52760 A48 1.87878 -0.00022 0.00000 -0.00092 -0.00091 1.87787 A49 2.22775 -0.00017 0.00000 0.00173 0.00168 2.22943 A50 2.09454 0.00040 0.00000 0.00468 0.00464 2.09918 D1 0.57450 0.00026 0.00000 -0.01842 -0.01841 0.55609 D2 -3.07730 0.00025 0.00000 -0.01369 -0.01367 -3.09098 D3 -1.43613 -0.00020 0.00000 -0.02740 -0.02742 -1.46356 D4 2.68112 0.00017 0.00000 -0.02049 -0.02048 2.66064 D5 -0.97068 0.00015 0.00000 -0.01577 -0.01575 -0.98643 D6 0.67049 -0.00030 0.00000 -0.02947 -0.02950 0.64099 D7 -1.53048 0.00041 0.00000 -0.01641 -0.01640 -1.54689 D8 1.10090 0.00040 0.00000 -0.01169 -0.01167 1.08923 D9 2.74208 -0.00005 0.00000 -0.02539 -0.02542 2.71665 D10 -3.09037 -0.00008 0.00000 -0.00135 -0.00130 -3.09167 D11 -0.18476 0.00026 0.00000 0.01502 0.01502 -0.16974 D12 0.57768 -0.00025 0.00000 -0.00910 -0.00902 0.56866 D13 -2.79989 0.00009 0.00000 0.00727 0.00730 -2.79259 D14 -1.02988 0.00028 0.00000 0.00832 0.00846 -1.02142 D15 1.87573 0.00062 0.00000 0.02469 0.02478 1.90051 D16 1.14379 0.00016 0.00000 -0.00666 -0.00666 1.13713 D17 3.09778 0.00008 0.00000 -0.01464 -0.01462 3.08316 D18 -0.95273 0.00044 0.00000 -0.00426 -0.00425 -0.95698 D19 -1.08686 0.00005 0.00000 -0.01611 -0.01613 -1.10298 D20 0.86714 -0.00003 0.00000 -0.02409 -0.02409 0.84305 D21 3.09981 0.00033 0.00000 -0.01370 -0.01372 3.08609 D22 -3.14037 0.00040 0.00000 -0.00705 -0.00706 3.13576 D23 -1.18637 0.00032 0.00000 -0.01503 -0.01502 -1.20139 D24 1.04630 0.00069 0.00000 -0.00464 -0.00465 1.04165 D25 0.00146 -0.00029 0.00000 -0.00886 -0.00878 -0.00732 D26 2.91816 0.00015 0.00000 0.01011 0.01010 2.92826 D27 -2.90446 -0.00061 0.00000 -0.02496 -0.02485 -2.92931 D28 0.01224 -0.00018 0.00000 -0.00599 -0.00598 0.00627 D29 3.01635 0.00009 0.00000 0.01268 0.01259 3.02894 D30 -0.50996 -0.00015 0.00000 0.01910 0.01907 -0.49089 D31 0.98521 0.00053 0.00000 0.02516 0.02502 1.01023 D32 0.10126 -0.00033 0.00000 -0.00627 -0.00628 0.09498 D33 2.85813 -0.00057 0.00000 0.00016 0.00021 2.85834 D34 -1.92988 0.00012 0.00000 0.00622 0.00616 -1.92372 D35 3.12657 -0.00051 0.00000 0.01639 0.01645 -3.14017 D36 0.94493 0.00005 0.00000 0.02937 0.02943 0.97436 D37 -1.11751 0.00044 0.00000 0.03555 0.03560 -1.08191 D38 0.35698 -0.00038 0.00000 0.00910 0.00912 0.36610 D39 -1.82466 0.00018 0.00000 0.02209 0.02210 -1.80256 D40 2.39608 0.00056 0.00000 0.02826 0.02828 2.42436 D41 -1.17076 -0.00060 0.00000 0.00676 0.00669 -1.16407 D42 2.93079 -0.00004 0.00000 0.01974 0.01967 2.95046 D43 0.86835 0.00035 0.00000 0.02592 0.02585 0.89419 D44 -0.84205 -0.00024 0.00000 -0.03813 -0.03817 -0.88022 D45 1.09247 -0.00038 0.00000 -0.03936 -0.03941 1.05306 D46 -3.09651 -0.00000 0.00000 -0.03586 -0.03589 -3.13240 D47 -3.09655 -0.00035 0.00000 -0.03795 -0.03801 -3.13455 D48 -1.16203 -0.00049 0.00000 -0.03918 -0.03925 -1.20128 D49 0.93218 -0.00011 0.00000 -0.03568 -0.03573 0.89645 D50 1.20799 -0.00005 0.00000 -0.03548 -0.03549 1.17250 D51 -3.14068 -0.00019 0.00000 -0.03672 -0.03674 3.10577 D52 -1.04648 0.00019 0.00000 -0.03322 -0.03321 -1.07969 D53 -1.15779 -0.00033 0.00000 -0.08652 -0.08651 -1.24430 D54 1.00965 -0.00069 0.00000 -0.09704 -0.09701 0.91264 D55 3.03685 -0.00046 0.00000 -0.09689 -0.09692 2.93993 D56 1.87918 -0.00066 0.00000 -0.03465 -0.03477 1.84441 D57 -1.25605 -0.00018 0.00000 -0.02882 -0.02894 -1.28499 D58 -0.14022 -0.00009 0.00000 -0.02219 -0.02219 -0.16241 D59 3.00774 0.00038 0.00000 -0.01637 -0.01635 2.99139 D60 -2.72450 -0.00061 0.00000 -0.04467 -0.04463 -2.76913 D61 0.42346 -0.00014 0.00000 -0.03885 -0.03879 0.38466 D62 -0.01646 0.00037 0.00000 0.03449 0.03436 0.01790 D63 -1.81173 0.00021 0.00000 0.03575 0.03565 -1.77609 D64 1.76191 0.00008 0.00000 0.02105 0.02092 1.78283 D65 1.83892 0.00017 0.00000 0.01884 0.01880 1.85772 D66 0.04364 0.00000 0.00000 0.02010 0.02009 0.06373 D67 -2.66589 -0.00013 0.00000 0.00540 0.00536 -2.66054 D68 -1.89271 0.00041 0.00000 0.03687 0.03691 -1.85579 D69 2.59521 0.00025 0.00000 0.03813 0.03820 2.63341 D70 -0.11433 0.00012 0.00000 0.02343 0.02347 -0.09086 D71 0.18459 0.00012 0.00000 0.01501 0.01496 0.19955 D72 -2.96270 -0.00030 0.00000 0.00980 0.00976 -2.95295 D73 2.98395 0.00012 0.00000 0.00788 0.00796 2.99191 D74 -0.15811 -0.00007 0.00000 -0.00242 -0.00236 -0.16047 D75 -1.87154 -0.00008 0.00000 -0.01143 -0.01126 -1.88280 D76 0.06663 0.00010 0.00000 -0.01133 -0.01135 0.05528 D77 2.81528 0.00007 0.00000 0.00132 0.00134 2.81663 D78 1.26952 -0.00029 0.00000 -0.02317 -0.02303 1.24649 D79 -3.07549 -0.00011 0.00000 -0.02306 -0.02311 -3.09861 D80 -0.32684 -0.00014 0.00000 -0.01041 -0.01042 -0.33726 Item Value Threshold Converged? Maximum Force 0.002377 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.144835 0.001800 NO RMS Displacement 0.026711 0.001200 NO Predicted change in Energy=-2.978726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081661 -0.060003 -0.042349 2 6 0 0.026837 0.011227 1.462669 3 6 0 1.189059 -0.040379 2.238200 4 6 0 1.174548 -0.035586 3.637278 5 6 0 -0.006566 0.029947 4.368794 6 6 0 -0.072419 -0.103430 5.870973 7 8 0 -1.401908 -0.000821 6.366574 8 1 0 -1.685272 0.922130 6.276173 9 1 0 0.586247 0.645212 6.343350 10 1 0 0.288898 -1.091307 6.175991 11 1 0 -0.864747 0.525790 3.923223 12 1 0 2.099428 -0.280937 4.157372 13 1 0 2.123008 -0.295063 1.739877 14 1 0 -0.816363 0.572033 1.860173 15 1 0 0.916313 -0.675398 -0.387689 16 1 0 -0.836342 -0.482632 -0.462783 17 1 0 0.196213 0.949670 -0.460375 18 6 0 -1.045030 -1.777364 2.162222 19 6 0 -0.054127 -2.787334 1.712632 20 8 0 0.615680 -3.252461 2.842755 21 6 0 -0.056459 -2.804503 3.991151 22 8 0 0.246830 -3.205922 5.085011 23 6 0 -1.078476 -1.833947 3.559974 24 1 0 -1.904016 -1.585011 4.213043 25 8 0 0.208131 -3.188448 0.609760 26 1 0 -1.892583 -1.543603 1.530350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507699 0.000000 3 C 2.535275 1.398167 0.000000 4 C 3.838574 2.459341 1.399162 0.000000 5 C 4.412942 2.906377 2.444156 1.390842 0.000000 6 C 5.915488 4.410912 3.846082 2.559086 1.509526 7 O 6.578660 5.107811 4.874233 3.753450 2.437016 8 H 6.634030 5.189497 5.049102 4.007437 2.692979 9 H 6.444307 4.953376 4.205435 2.851738 2.151477 10 H 6.306686 4.847645 4.173840 2.888596 2.147200 11 H 4.118811 2.667213 2.716242 2.134393 1.086678 12 H 4.664531 3.412099 2.137724 1.089081 2.139290 13 H 2.720052 2.136491 1.088784 2.137062 3.398812 14 H 2.196703 1.087887 2.130650 2.736975 2.691247 15 H 1.092984 2.164820 2.715314 4.083675 4.896258 16 H 1.094582 2.167104 3.404871 4.588467 4.929036 17 H 1.098776 2.146499 3.041093 4.326503 4.920150 18 C 3.013120 2.199393 2.830908 3.183725 3.035414 19 C 3.246033 2.810869 3.060637 3.575755 3.872277 20 O 4.335988 3.592080 3.318392 3.360340 3.672899 21 C 4.880622 3.785300 3.502076 3.050821 2.859932 22 O 6.017799 4.849723 4.360366 3.606608 3.323857 23 C 4.179656 3.004176 3.178945 2.883781 2.297233 24 H 4.937299 3.720313 3.981584 3.494249 2.496530 25 O 3.198188 3.316360 3.677550 4.476647 4.953231 26 H 2.927813 2.471083 3.501036 4.015041 3.753649 6 7 8 9 10 6 C 0.000000 7 O 1.422564 0.000000 8 H 1.953779 0.969694 0.000000 9 H 1.103380 2.090612 2.289321 0.000000 10 H 1.095211 2.020966 2.821579 1.769725 0.000000 11 H 2.194865 2.556525 2.523236 2.824298 3.003475 12 H 2.772157 4.149504 4.501182 2.815310 2.830114 13 H 4.682155 5.823910 6.046696 4.943452 4.865909 14 H 4.134758 4.580248 4.514269 4.698037 4.755480 15 H 6.362043 7.172814 7.329897 6.867303 6.606703 16 H 6.390918 6.869652 6.935961 7.044093 6.760915 17 H 6.423951 7.075637 6.994413 6.821693 6.943740 18 C 4.183642 4.578213 4.962032 5.100174 4.284901 19 C 4.949290 5.589306 6.103004 5.799656 4.787039 20 O 4.422667 5.202030 5.874517 5.238978 3.985954 21 C 3.290864 3.913247 4.664992 4.224506 2.797828 22 O 3.216383 3.825365 4.710913 4.065693 2.379833 23 C 3.057377 3.367783 3.916874 4.082244 3.043808 24 H 2.880723 2.720196 3.254245 3.964028 2.984255 25 O 6.105440 6.774518 7.251900 6.907531 5.948735 26 H 4.922205 5.100000 5.352163 5.839562 5.152224 11 12 13 14 15 11 H 0.000000 12 H 3.080904 0.000000 13 H 3.790446 2.417651 0.000000 14 H 2.064136 3.808743 3.066958 0.000000 15 H 4.816533 4.713061 2.475339 3.100183 0.000000 16 H 4.500530 5.477706 3.693867 2.551243 1.764823 17 H 4.530037 5.143949 3.178523 2.559855 1.778953 18 C 2.904848 4.013419 3.523075 2.379745 3.400477 19 C 4.064555 4.110546 3.309393 3.447915 3.132631 20 O 4.199316 3.572070 3.497797 4.200354 4.143357 21 C 3.427652 3.323232 4.014425 4.064421 4.965240 22 O 4.063377 3.584435 4.814880 5.079656 6.066482 23 C 2.397079 3.587172 3.991293 2.957494 4.572249 24 H 2.370561 4.210852 4.898718 3.372214 5.472512 25 O 5.091725 4.961469 3.649055 4.093206 2.794968 26 H 3.326361 4.942846 4.210431 2.396445 3.510350 16 17 18 19 20 16 H 0.000000 17 H 1.765691 0.000000 18 C 2.934371 3.981885 0.000000 19 C 3.264344 4.330108 1.484608 0.000000 20 O 4.550484 5.361392 2.323144 1.393615 0.000000 21 C 5.082994 5.828700 2.318894 2.278584 1.404012 22 O 6.274360 6.929849 3.500340 3.411558 2.272867 23 C 4.250559 5.053371 1.399296 2.317522 2.323090 24 H 4.921231 5.716327 2.231753 3.334625 3.317672 25 O 3.092364 4.274266 2.443708 1.202497 2.270784 26 H 2.492766 3.813459 1.082706 2.227109 3.306658 21 22 23 24 25 21 C 0.000000 22 O 1.204015 0.000000 23 C 1.473910 2.442230 0.000000 24 H 2.224829 2.830869 1.081658 0.000000 25 O 3.413389 4.475452 3.491961 4.473904 0.000000 26 H 3.319150 4.469453 2.206002 2.683036 2.822410 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 -2.863722 -1.868836 -0.291559 2 6 0 -1.380880 -1.633401 -0.154048 3 6 0 -0.783563 -1.455142 1.097475 4 6 0 0.577851 -1.177043 1.261392 5 6 0 1.449198 -1.064241 0.183213 6 6 0 2.889047 -0.628775 0.309188 7 8 0 3.557390 -0.596218 -0.946179 8 1 0 3.692741 -1.511099 -1.237691 9 1 0 3.417687 -1.282747 1.023546 10 1 0 2.939158 0.391067 0.705293 11 1 0 1.224641 -1.618383 -0.724184 12 1 0 0.917384 -0.854768 2.244730 13 1 0 -1.436031 -1.329542 1.960006 14 1 0 -0.775400 -2.081328 -0.939066 15 1 0 -3.428580 -1.356719 0.491567 16 1 0 -3.243193 -1.517146 -1.256144 17 1 0 -3.078629 -2.944634 -0.230053 18 6 0 -0.931329 0.285609 -1.130079 19 6 0 -1.697207 1.159134 -0.205718 20 8 0 -0.778095 1.826064 0.602120 21 6 0 0.512228 1.635966 0.082334 22 8 0 1.454902 2.242290 0.522094 23 6 0 0.418680 0.624003 -0.985181 24 1 0 1.206699 0.532580 -1.720473 25 8 0 -2.882556 1.322723 -0.086615 26 1 0 -1.391432 -0.049801 -2.050980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0265740 0.5787336 0.4420161 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 928.1079231389 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-13362/556231/Gau-23586.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 0.000992 0.000434 -0.004481 Ang= 0.53 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) = -689.098154349 A.U. after 12 cycles NFock= 12 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 -0.000466803 -0.000023562 0.000446341 2 6 0.001907742 0.001882858 -0.001510881 3 6 -0.000437871 -0.000470568 -0.000312754 4 6 -0.000227411 0.000342640 0.000416953 5 6 -0.000609267 -0.001794462 -0.001168334 6 6 0.000138763 0.000597091 0.000818784 7 8 -0.000169118 -0.000620069 -0.000459147 8 1 0.000226883 0.000054890 0.000129386 9 1 0.000136398 0.000000061 -0.000204806 10 1 -0.000217161 0.000178367 -0.000109582 11 1 0.000220313 0.000911240 0.000496216 12 1 -0.000081532 0.000045978 0.000205214 13 1 0.000042590 0.000187360 0.000031326 14 1 -0.000388508 -0.000993455 0.000362868 15 1 0.000051728 -0.000166714 0.000098391 16 1 -0.000092473 0.000096091 0.000040737 17 1 0.000275296 -0.000040205 -0.000038386 18 6 -0.001883109 -0.003095461 0.001172961 19 6 -0.000310785 0.001530808 -0.000881013 20 8 -0.000423545 -0.000198847 0.001239264 21 6 0.001530212 -0.000657989 -0.000766970 22 8 -0.000456842 -0.000044932 0.000080590 23 6 0.000922999 0.001980778 0.000507304 24 1 -0.000196966 0.000136347 -0.000055295 25 8 0.000078765 -0.000046691 -0.000210478 26 1 0.000429698 0.000208445 -0.000328688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003095461 RMS 0.000790543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168476 RMS 0.000257755 Search for a saddle point. Step number 11 out of a maximum of 156 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 --- -0.01346 0.00239 0.00345 0.01137 0.01353 Eigenvalues --- 0.01549 0.01666 0.01914 0.02113 0.02205 Eigenvalues --- 0.03223 0.03449 0.03609 0.03866 0.04083 Eigenvalues --- 0.04386 0.04699 0.04897 0.04920 0.05566 Eigenvalues --- 0.06304 0.06310 0.06460 0.06556 0.06705 Eigenvalues --- 0.07320 0.07853 0.07946 0.09129 0.11126 Eigenvalues --- 0.12466 0.12529 0.12647 0.14350 0.15750 Eigenvalues --- 0.15827 0.15938 0.15985 0.15997 0.16020 Eigenvalues --- 0.16322 0.17747 0.20293 0.21784 0.23123 Eigenvalues --- 0.25010 0.25044 0.32314 0.33712 0.34711 Eigenvalues --- 0.34813 0.34814 0.34816 0.34827 0.34996 Eigenvalues --- 0.35137 0.35180 0.35181 0.35436 0.35581 Eigenvalues --- 0.35737 0.35739 0.35949 0.37573 0.40323 Eigenvalues --- 0.40909 0.44221 0.44366 0.45155 0.47072 Eigenvalues --- 1.03536 1.03548 Eigenvectors required to have negative eigenvalues: R14 R7 D61 D30 D4 1 -0.48214 -0.43783 0.18132 -0.18113 0.17714 D67 D7 D1 D12 D69 1 0.17703 0.17513 0.16550 0.16358 -0.15158 RFO step: Lambda0=2.641451729D-06 Lambda=-2.65815670D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02229039 RMS(Int)= 0.00041099 Iteration 2 RMS(Cart)= 0.00052425 RMS(Int)= 0.00004527 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00004526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84914 -0.00055 0.00000 -0.00254 -0.00254 2.84660 R2 2.06544 0.00010 0.00000 0.00048 0.00048 2.06593 R3 2.06846 0.00002 0.00000 0.00002 0.00002 2.06848 R4 2.07639 0.00001 0.00000 -0.00006 -0.00006 2.07633 R5 2.64215 -0.00028 0.00000 -0.00061 -0.00060 2.64155 R6 2.05581 -0.00008 0.00000 -0.00049 -0.00049 2.05532 R7 4.15625 0.00117 0.00000 0.04137 0.04136 4.19761 R8 2.64403 0.00040 0.00000 0.00077 0.00081 2.64484 R9 2.05750 -0.00002 0.00000 -0.00014 -0.00014 2.05737 R10 2.62831 -0.00037 0.00000 0.00002 0.00005 2.62836 R11 2.05807 0.00002 0.00000 -0.00009 -0.00009 2.05797 R12 2.85259 0.00015 0.00000 0.00130 0.00130 2.85389 R13 2.05352 0.00004 0.00000 -0.00012 -0.00012 2.05340 R14 4.34114 -0.00080 0.00000 -0.03500 -0.03502 4.30613 R15 2.68826 -0.00021 0.00000 -0.00118 -0.00118 2.68708 R16 2.08509 -0.00001 0.00000 -0.00033 -0.00033 2.08475 R17 2.06965 -0.00026 0.00000 -0.00134 -0.00134 2.06831 R18 1.83246 -0.00003 0.00000 0.00320 0.00320 1.83565 R19 2.80550 -0.00071 0.00000 -0.00500 -0.00497 2.80053 R20 2.64429 -0.00007 0.00000 0.00013 0.00013 2.64442 R21 2.04602 -0.00010 0.00000 -0.00058 -0.00058 2.04544 R22 2.63355 0.00079 0.00000 0.00404 0.00402 2.63757 R23 2.27239 0.00023 0.00000 0.00045 0.00045 2.27284 R24 2.65320 -0.00073 0.00000 -0.00297 -0.00301 2.65018 R25 2.27526 -0.00003 0.00000 -0.00007 -0.00007 2.27519 R26 2.78529 0.00064 0.00000 0.00405 0.00404 2.78933 R27 2.04404 0.00015 0.00000 0.00071 0.00071 2.04475 A1 1.94956 -0.00022 0.00000 -0.00186 -0.00186 1.94770 A2 1.95106 -0.00004 0.00000 -0.00017 -0.00017 1.95089 A3 1.91787 0.00012 0.00000 0.00122 0.00122 1.91909 A4 1.87727 0.00011 0.00000 -0.00021 -0.00022 1.87705 A5 1.89395 -0.00001 0.00000 -0.00088 -0.00088 1.89307 A6 1.87141 0.00004 0.00000 0.00200 0.00200 1.87340 A7 2.11966 0.00017 0.00000 0.00413 0.00411 2.12377 A8 2.00125 0.00015 0.00000 0.00235 0.00231 2.00355 A9 1.87214 0.00003 0.00000 0.00210 0.00218 1.87432 A10 2.04951 -0.00012 0.00000 0.00045 0.00040 2.04991 A11 1.77079 -0.00006 0.00000 -0.00021 -0.00029 1.77050 A12 1.49599 -0.00042 0.00000 -0.01769 -0.01771 1.47828 A13 2.14825 -0.00007 0.00000 0.00022 0.00026 2.14851 A14 2.05760 0.00008 0.00000 0.00079 0.00076 2.05835 A15 2.05710 -0.00000 0.00000 0.00085 0.00080 2.05790 A16 2.13517 0.00016 0.00000 0.00014 0.00020 2.13537 A17 2.05776 0.00011 0.00000 0.00219 0.00215 2.05991 A18 2.07216 -0.00028 0.00000 -0.00165 -0.00168 2.07047 A19 2.16069 -0.00003 0.00000 0.00061 0.00059 2.16128 A20 2.06745 0.00011 0.00000 0.00015 0.00010 2.06755 A21 1.74451 0.00007 0.00000 0.00214 0.00207 1.74658 A22 1.99753 -0.00018 0.00000 -0.00474 -0.00473 1.99280 A23 1.83209 -0.00016 0.00000 -0.00636 -0.00627 1.82582 A24 1.42767 0.00038 0.00000 0.01632 0.01629 1.44396 A25 1.96177 -0.00031 0.00000 -0.00449 -0.00451 1.95726 A26 1.91776 -0.00004 0.00000 0.00169 0.00169 1.91945 A27 1.92032 -0.00003 0.00000 -0.00383 -0.00385 1.91647 A28 1.93886 0.00040 0.00000 0.00768 0.00768 1.94654 A29 1.85080 -0.00007 0.00000 -0.00270 -0.00273 1.84807 A30 1.87113 0.00006 0.00000 0.00166 0.00166 1.87279 A31 1.88523 -0.00030 0.00000 -0.00183 -0.00183 1.88339 A32 1.70281 -0.00037 0.00000 -0.01474 -0.01469 1.68811 A33 1.94147 -0.00034 0.00000 -0.00761 -0.00776 1.93372 A34 1.59110 0.00005 0.00000 -0.00183 -0.00173 1.58936 A35 1.86601 0.00038 0.00000 0.00354 0.00349 1.86949 A36 2.08591 -0.00028 0.00000 0.00019 0.00002 2.08593 A37 2.18093 0.00022 0.00000 0.00918 0.00912 2.19005 A38 1.87787 -0.00016 0.00000 -0.00106 -0.00103 1.87684 A39 2.27869 0.00008 0.00000 0.00118 0.00114 2.27983 A40 2.12656 0.00008 0.00000 -0.00001 -0.00005 2.12652 A41 1.90362 0.00011 0.00000 0.00113 0.00112 1.90474 A42 2.11314 0.00037 0.00000 0.00248 0.00248 2.11562 A43 1.87839 0.00000 0.00000 0.00037 0.00037 1.87876 A44 2.29159 -0.00037 0.00000 -0.00285 -0.00284 2.28875 A45 1.88361 0.00038 0.00000 0.00706 0.00691 1.89052 A46 1.67873 0.00011 0.00000 0.00813 0.00816 1.68689 A47 1.52760 -0.00017 0.00000 -0.00702 -0.00694 1.52066 A48 1.87787 -0.00026 0.00000 -0.00254 -0.00250 1.87537 A49 2.22943 -0.00006 0.00000 -0.00106 -0.00109 2.22834 A50 2.09918 0.00021 0.00000 0.00085 0.00083 2.10001 D1 0.55609 -0.00001 0.00000 -0.01076 -0.01078 0.54531 D2 -3.09098 0.00036 0.00000 0.00370 0.00371 -3.08727 D3 -1.46356 -0.00006 0.00000 -0.01487 -0.01486 -1.47842 D4 2.66064 -0.00005 0.00000 -0.01246 -0.01247 2.64817 D5 -0.98643 0.00032 0.00000 0.00201 0.00202 -0.98441 D6 0.64099 -0.00010 0.00000 -0.01656 -0.01655 0.62444 D7 -1.54689 0.00006 0.00000 -0.00927 -0.00928 -1.55617 D8 1.08923 0.00043 0.00000 0.00520 0.00521 1.09444 D9 2.71665 0.00001 0.00000 -0.01337 -0.01336 2.70329 D10 -3.09167 0.00012 0.00000 0.00773 0.00778 -3.08389 D11 -0.16974 0.00017 0.00000 0.01781 0.01782 -0.15192 D12 0.56866 -0.00034 0.00000 -0.00767 -0.00764 0.56102 D13 -2.79259 -0.00029 0.00000 0.00241 0.00240 -2.79019 D14 -1.02142 0.00020 0.00000 0.01262 0.01272 -1.00870 D15 1.90051 0.00025 0.00000 0.02271 0.02276 1.92327 D16 1.13713 -0.00015 0.00000 -0.01776 -0.01780 1.11933 D17 3.08316 0.00001 0.00000 -0.02299 -0.02293 3.06023 D18 -0.95698 0.00017 0.00000 -0.01617 -0.01616 -0.97314 D19 -1.10298 -0.00032 0.00000 -0.02350 -0.02353 -1.12651 D20 0.84305 -0.00017 0.00000 -0.02874 -0.02865 0.81439 D21 3.08609 -0.00001 0.00000 -0.02191 -0.02189 3.06420 D22 3.13576 -0.00012 0.00000 -0.02061 -0.02067 3.11510 D23 -1.20139 0.00004 0.00000 -0.02585 -0.02579 -1.22719 D24 1.04165 0.00020 0.00000 -0.01902 -0.01903 1.02263 D25 -0.00732 0.00001 0.00000 0.00043 0.00043 -0.00689 D26 2.92826 -0.00007 0.00000 0.00407 0.00403 2.93229 D27 -2.92931 -0.00006 0.00000 -0.00965 -0.00961 -2.93892 D28 0.00627 -0.00014 0.00000 -0.00600 -0.00600 0.00026 D29 3.02894 -0.00008 0.00000 0.00429 0.00424 3.03318 D30 -0.49089 -0.00042 0.00000 -0.00932 -0.00936 -0.50025 D31 1.01023 0.00008 0.00000 0.01053 0.01043 1.02067 D32 0.09498 -0.00005 0.00000 0.00018 0.00018 0.09517 D33 2.85834 -0.00038 0.00000 -0.01342 -0.01342 2.84492 D34 -1.92372 0.00011 0.00000 0.00643 0.00637 -1.91734 D35 -3.14017 0.00018 0.00000 0.03268 0.03269 -3.10748 D36 0.97436 -0.00009 0.00000 0.02468 0.02469 0.99905 D37 -1.08191 -0.00012 0.00000 0.02394 0.02396 -1.05794 D38 0.36610 0.00044 0.00000 0.04490 0.04489 0.41099 D39 -1.80256 0.00017 0.00000 0.03690 0.03689 -1.76567 D40 2.42436 0.00014 0.00000 0.03616 0.03616 2.46052 D41 -1.16407 0.00012 0.00000 0.03053 0.03051 -1.13355 D42 2.95046 -0.00015 0.00000 0.02253 0.02252 2.97298 D43 0.89419 -0.00018 0.00000 0.02179 0.02179 0.91598 D44 -0.88022 -0.00003 0.00000 -0.02600 -0.02609 -0.90631 D45 1.05306 -0.00018 0.00000 -0.02391 -0.02390 1.02916 D46 -3.13240 0.00002 0.00000 -0.02365 -0.02368 3.12710 D47 -3.13455 0.00003 0.00000 -0.02491 -0.02498 3.12365 D48 -1.20128 -0.00011 0.00000 -0.02281 -0.02279 -1.22407 D49 0.89645 0.00008 0.00000 -0.02255 -0.02257 0.87387 D50 1.17250 0.00012 0.00000 -0.02400 -0.02403 1.14846 D51 3.10577 -0.00002 0.00000 -0.02190 -0.02184 3.08393 D52 -1.07969 0.00017 0.00000 -0.02164 -0.02162 -1.10131 D53 -1.24430 -0.00022 0.00000 -0.08640 -0.08640 -1.33070 D54 0.91264 -0.00019 0.00000 -0.08174 -0.08174 0.83090 D55 2.93993 0.00004 0.00000 -0.07740 -0.07741 2.86253 D56 1.84441 0.00011 0.00000 -0.00886 -0.00896 1.83544 D57 -1.28499 -0.00009 0.00000 -0.01967 -0.01977 -1.30476 D58 -0.16241 0.00051 0.00000 0.00423 0.00425 -0.15816 D59 2.99139 0.00031 0.00000 -0.00658 -0.00655 2.98483 D60 -2.76913 -0.00010 0.00000 -0.01954 -0.01950 -2.78863 D61 0.38466 -0.00029 0.00000 -0.03034 -0.03031 0.35436 D62 0.01790 0.00013 0.00000 0.02961 0.02959 0.04748 D63 -1.77609 -0.00004 0.00000 0.01868 0.01866 -1.75743 D64 1.78283 0.00019 0.00000 0.02561 0.02555 1.80838 D65 1.85772 -0.00025 0.00000 0.01112 0.01111 1.86882 D66 0.06373 -0.00042 0.00000 0.00019 0.00018 0.06391 D67 -2.66054 -0.00019 0.00000 0.00713 0.00707 -2.65347 D68 -1.85579 0.00020 0.00000 0.03287 0.03296 -1.82283 D69 2.63341 0.00003 0.00000 0.02195 0.02203 2.65544 D70 -0.09086 0.00027 0.00000 0.02888 0.02892 -0.06194 D71 0.19955 -0.00033 0.00000 -0.00694 -0.00697 0.19258 D72 -2.95295 -0.00015 0.00000 0.00274 0.00269 -2.95026 D73 2.99191 -0.00003 0.00000 0.00660 0.00665 2.99856 D74 -0.16047 0.00007 0.00000 0.00696 0.00699 -0.15347 D75 -1.88280 -0.00011 0.00000 -0.01419 -0.01407 -1.89687 D76 0.05528 0.00028 0.00000 -0.00410 -0.00411 0.05117 D77 2.81663 -0.00000 0.00000 -0.01088 -0.01086 2.80576 D78 1.24649 0.00001 0.00000 -0.01373 -0.01363 1.23287 D79 -3.09861 0.00040 0.00000 -0.00363 -0.00367 -3.10228 D80 -0.33726 0.00012 0.00000 -0.01041 -0.01042 -0.34769 Item Value Threshold Converged? Maximum Force 0.001168 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.115572 0.001800 NO RMS Displacement 0.022433 0.001200 NO Predicted change in Energy=-1.385657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097430 -0.067269 -0.046715 2 6 0 0.040950 0.013049 1.456439 3 6 0 1.198133 -0.042502 2.238633 4 6 0 1.175715 -0.038128 3.638036 5 6 0 -0.009211 0.030424 4.363132 6 6 0 -0.083941 -0.097971 5.866021 7 8 0 -1.421850 -0.034878 6.343450 8 1 0 -1.704874 0.893995 6.317300 9 1 0 0.552196 0.667560 6.341782 10 1 0 0.298292 -1.076190 6.174119 11 1 0 -0.860922 0.536478 3.916783 12 1 0 2.096714 -0.282555 4.165297 13 1 0 2.136146 -0.290559 1.744780 14 1 0 -0.805338 0.570081 1.851974 15 1 0 0.935023 -0.682727 -0.385573 16 1 0 -0.818261 -0.496887 -0.465133 17 1 0 0.210866 0.939443 -0.472043 18 6 0 -1.063443 -1.774943 2.175800 19 6 0 -0.085795 -2.783991 1.704334 20 8 0 0.606702 -3.252781 2.821820 21 6 0 -0.034461 -2.799023 3.983624 22 8 0 0.293661 -3.194572 5.072402 23 6 0 -1.067219 -1.827173 3.574184 24 1 0 -1.881414 -1.580960 4.242959 25 8 0 0.146973 -3.191118 0.596798 26 1 0 -1.913526 -1.524942 1.554147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506357 0.000000 3 C 2.536726 1.397850 0.000000 4 C 3.839393 2.459609 1.399589 0.000000 5 C 4.412219 2.907178 2.444687 1.390868 0.000000 6 C 5.915597 4.412748 3.847692 2.560124 1.510213 7 O 6.568369 5.101467 4.869691 3.750549 2.433408 8 H 6.683788 5.239460 5.093132 4.042907 2.727599 9 H 6.446680 4.955435 4.213936 2.863043 2.153178 10 H 6.305319 4.848626 4.167286 2.877353 2.144487 11 H 4.122168 2.672199 2.718659 2.134423 1.086614 12 H 4.667390 3.413424 2.139418 1.089031 2.138227 13 H 2.723174 2.136625 1.088712 2.137889 3.400199 14 H 2.196868 1.087629 2.130413 2.735782 2.689045 15 H 1.093241 2.162517 2.713959 4.082018 4.893911 16 H 1.094594 2.165806 3.403331 4.585018 4.923897 17 H 1.098745 2.146187 3.047405 4.333512 4.924802 18 C 3.033702 2.221278 2.849565 3.188807 3.025753 19 C 3.237333 2.810862 3.074038 3.587531 3.872468 20 O 4.316867 3.584687 3.315990 3.365113 3.678917 21 C 4.870678 3.781547 3.487504 3.034221 2.854897 22 O 6.001990 4.840236 4.334035 3.577509 3.315931 23 C 4.191012 3.016505 3.178138 2.869759 2.278704 24 H 4.960684 3.741797 3.983438 3.477399 2.473085 25 O 3.189827 3.319173 3.703288 4.499866 4.958630 26 H 2.954914 2.488963 3.514053 4.012059 3.733092 6 7 8 9 10 6 C 0.000000 7 O 1.421942 0.000000 8 H 1.953220 0.971386 0.000000 9 H 1.103203 2.095299 2.268531 0.000000 10 H 1.094504 2.017893 2.813326 1.770097 0.000000 11 H 2.192203 2.555348 2.569543 2.809752 3.006666 12 H 2.771605 4.145599 4.524097 2.832904 2.810613 13 H 4.685137 5.820007 6.088065 4.955736 4.859420 14 H 4.132708 4.573775 4.566532 4.691564 4.754907 15 H 6.361027 7.159212 7.374525 6.872201 6.602257 16 H 6.386069 6.850882 6.980117 7.040468 6.757362 17 H 6.429168 7.075734 7.054594 6.827785 6.945638 18 C 4.170059 4.530518 4.968569 5.092300 4.281254 19 C 4.953216 5.555544 6.117880 5.816027 4.800322 20 O 4.438128 5.183802 5.895550 5.268983 4.008812 21 C 3.292651 3.890260 4.677040 4.233471 2.806625 22 O 3.218906 3.813425 4.718082 4.073602 2.387749 23 C 3.034715 3.317668 3.916126 4.062733 3.031214 24 H 2.839806 2.648327 3.234109 3.922163 2.955553 25 O 6.114377 6.741445 7.269225 6.932421 5.966769 26 H 4.896517 5.039788 5.346252 5.814490 5.141756 11 12 13 14 15 11 H 0.000000 12 H 3.078991 0.000000 13 H 3.792625 2.420851 0.000000 14 H 2.065830 3.807934 3.066679 0.000000 15 H 4.818936 4.713818 2.476873 3.099194 0.000000 16 H 4.502316 5.475756 3.695241 2.550995 1.764900 17 H 4.535737 5.153118 3.183381 2.563232 1.778571 18 C 2.900811 4.021432 3.553385 2.381305 3.427453 19 C 4.064636 4.132417 3.340039 3.433561 3.134500 20 O 4.208485 3.584315 3.503423 4.189120 4.123147 21 C 3.437015 3.302654 4.002043 4.060670 4.950605 22 O 4.072990 3.543118 4.785510 5.074600 6.042367 23 C 2.397245 3.570117 3.996179 2.963345 4.582402 24 H 2.373045 4.185379 4.903756 3.391419 5.492035 25 O 5.092458 4.999542 3.699719 4.077865 2.806796 26 H 3.307488 4.944053 4.237911 2.388703 3.547686 16 17 18 19 20 16 H 0.000000 17 H 1.766973 0.000000 18 C 2.944158 4.000353 0.000000 19 C 3.236346 4.323029 1.481977 0.000000 20 O 4.519903 5.346116 2.321795 1.395740 0.000000 21 C 5.070069 5.821450 2.318571 2.279918 1.402417 22 O 6.259246 6.916488 3.499626 3.414154 2.272994 23 C 4.260014 5.065533 1.399364 2.318412 2.323880 24 H 4.946881 5.741194 2.231558 3.334089 3.317430 25 O 3.052581 4.267088 2.442112 1.202734 2.272856 26 H 2.516743 3.832973 1.082402 2.224491 3.308167 21 22 23 24 25 21 C 0.000000 22 O 1.203977 0.000000 23 C 1.476049 2.442627 0.000000 24 H 2.227592 2.832432 1.082033 0.000000 25 O 3.414271 4.478008 3.492769 4.472298 0.000000 26 H 3.325135 4.476321 2.210911 2.689586 2.817502 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 -2.868034 -1.860475 -0.275781 2 6 0 -1.384553 -1.635581 -0.142294 3 6 0 -0.778169 -1.458012 1.104604 4 6 0 0.584927 -1.180591 1.259067 5 6 0 1.448851 -1.067363 0.174942 6 6 0 2.891964 -0.637620 0.291083 7 8 0 3.532984 -0.564302 -0.976055 8 1 0 3.730853 -1.470799 -1.263635 9 1 0 3.431314 -1.310313 0.979299 10 1 0 2.945787 0.370913 0.712870 11 1 0 1.222603 -1.627563 -0.728229 12 1 0 0.934352 -0.862354 2.240196 13 1 0 -1.423534 -1.341793 1.973678 14 1 0 -0.783272 -2.076779 -0.933964 15 1 0 -3.425043 -1.350430 0.514643 16 1 0 -3.249157 -1.496992 -1.235344 17 1 0 -3.090873 -2.934978 -0.220782 18 6 0 -0.912837 0.292037 -1.140216 19 6 0 -1.695750 1.156744 -0.226113 20 8 0 -0.790397 1.819909 0.603730 21 6 0 0.509112 1.627716 0.112698 22 8 0 1.446217 2.224079 0.577182 23 6 0 0.435491 0.624134 -0.967174 24 1 0 1.235193 0.541221 -1.691326 25 8 0 -2.882890 1.326144 -0.133527 26 1 0 -1.361544 -0.052694 -2.062939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0278094 0.5788777 0.4437713 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 928.4773252969 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= 9.87D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002384 0.000184 -0.000325 Ang= -0.28 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) = -689.098320155 A.U. after 12 cycles NFock= 12 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 0.000006665 -0.000393222 0.000292508 2 6 0.002259820 0.002454720 -0.000464592 3 6 -0.000986622 -0.000168275 -0.000898856 4 6 -0.000038543 0.000865108 0.000461148 5 6 -0.000743832 -0.001116040 -0.000896467 6 6 0.000942847 -0.001055970 -0.000226164 7 8 -0.000819776 0.002612709 0.000595813 8 1 0.000129174 -0.001808748 -0.000157593 9 1 -0.000514287 0.000056175 0.000086749 10 1 0.000537537 -0.000050134 0.000051897 11 1 0.000046517 0.000702402 0.000165260 12 1 0.000043005 -0.000217186 -0.000042228 13 1 -0.000011667 -0.000270370 0.000059120 14 1 -0.000379954 -0.000892438 0.000319252 15 1 -0.000079718 -0.000089579 -0.000035552 16 1 -0.000026746 0.000180635 -0.000002388 17 1 0.000112674 0.000043084 -0.000063777 18 6 -0.001211261 -0.002944284 0.001715584 19 6 -0.001041009 0.000561980 -0.000468294 20 8 0.000137237 -0.000069915 0.001217062 21 6 0.000910253 -0.000715344 -0.001100009 22 8 -0.000299602 -0.000179591 -0.000077340 23 6 0.000500566 0.002099711 -0.000512377 24 1 -0.000108157 -0.000093807 -0.000182768 25 8 0.000473641 0.000211793 0.000169959 26 1 0.000161238 0.000276583 -0.000005949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002944284 RMS 0.000853143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001763347 RMS 0.000313691 Search for a saddle point. Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01376 0.00157 0.00371 0.01143 0.01354 Eigenvalues --- 0.01538 0.01659 0.01907 0.02113 0.02205 Eigenvalues --- 0.03229 0.03458 0.03615 0.03860 0.04085 Eigenvalues --- 0.04383 0.04704 0.04904 0.04932 0.05580 Eigenvalues --- 0.06305 0.06310 0.06421 0.06557 0.06704 Eigenvalues --- 0.07314 0.07859 0.07947 0.09131 0.11122 Eigenvalues --- 0.12466 0.12522 0.12649 0.14347 0.15757 Eigenvalues --- 0.15835 0.15939 0.15986 0.15997 0.16021 Eigenvalues --- 0.16321 0.17747 0.20291 0.21783 0.23122 Eigenvalues --- 0.25010 0.25045 0.32310 0.33713 0.34711 Eigenvalues --- 0.34813 0.34814 0.34816 0.34827 0.34996 Eigenvalues --- 0.35137 0.35180 0.35181 0.35433 0.35583 Eigenvalues --- 0.35737 0.35739 0.35949 0.37572 0.40322 Eigenvalues --- 0.40908 0.44222 0.44358 0.45156 0.47072 Eigenvalues --- 1.03536 1.03548 Eigenvectors required to have negative eigenvalues: R7 R14 D61 D4 D7 1 0.46508 0.45980 -0.19737 -0.18473 -0.18182 D30 D1 D67 D12 D69 1 0.17669 -0.17255 -0.16973 -0.16803 0.16653 RFO step: Lambda0=2.454212304D-05 Lambda=-2.98095799D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03322606 RMS(Int)= 0.00049544 Iteration 2 RMS(Cart)= 0.00067849 RMS(Int)= 0.00010529 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00010529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84660 -0.00018 0.00000 -0.00125 -0.00125 2.84536 R2 2.06593 0.00000 0.00000 0.00003 0.00003 2.06596 R3 2.06848 -0.00005 0.00000 -0.00027 -0.00027 2.06821 R4 2.07633 0.00008 0.00000 0.00038 0.00038 2.07671 R5 2.64155 -0.00120 0.00000 -0.00302 -0.00295 2.63860 R6 2.05532 -0.00005 0.00000 -0.00048 -0.00048 2.05484 R7 4.19761 0.00149 0.00000 0.05404 0.05400 4.25161 R8 2.64484 0.00022 0.00000 -0.00177 -0.00167 2.64317 R9 2.05737 0.00002 0.00000 0.00013 0.00013 2.05749 R10 2.62836 -0.00008 0.00000 0.00499 0.00503 2.63339 R11 2.05797 0.00006 0.00000 0.00019 0.00019 2.05816 R12 2.85389 0.00036 0.00000 0.00373 0.00373 2.85762 R13 2.05340 0.00022 0.00000 0.00143 0.00143 2.05483 R14 4.30613 -0.00043 0.00000 -0.07916 -0.07918 4.22694 R15 2.68708 0.00083 0.00000 0.00434 0.00434 2.69142 R16 2.08475 -0.00022 0.00000 -0.00167 -0.00167 2.08308 R17 2.06831 0.00025 0.00000 0.00086 0.00086 2.06917 R18 1.83565 -0.00176 0.00000 -0.00405 -0.00405 1.83161 R19 2.80053 -0.00040 0.00000 -0.00533 -0.00530 2.79523 R20 2.64442 -0.00107 0.00000 -0.00092 -0.00093 2.64348 R21 2.04544 -0.00006 0.00000 -0.00049 -0.00049 2.04495 R22 2.63757 0.00044 0.00000 0.00515 0.00507 2.64264 R23 2.27284 -0.00014 0.00000 0.00006 0.00006 2.27290 R24 2.65018 -0.00105 0.00000 -0.00688 -0.00695 2.64323 R25 2.27519 -0.00009 0.00000 -0.00037 -0.00037 2.27482 R26 2.78933 0.00064 0.00000 0.00702 0.00705 2.79638 R27 2.04475 -0.00005 0.00000 0.00022 0.00022 2.04496 A1 1.94770 0.00006 0.00000 0.00140 0.00140 1.94910 A2 1.95089 -0.00001 0.00000 0.00003 0.00003 1.95092 A3 1.91909 0.00004 0.00000 0.00047 0.00047 1.91957 A4 1.87705 -0.00001 0.00000 -0.00070 -0.00070 1.87636 A5 1.89307 -0.00004 0.00000 -0.00139 -0.00139 1.89169 A6 1.87340 -0.00005 0.00000 0.00007 0.00007 1.87347 A7 2.12377 0.00001 0.00000 0.00116 0.00112 2.12489 A8 2.00355 0.00015 0.00000 0.00418 0.00414 2.00770 A9 1.87432 0.00003 0.00000 0.00387 0.00408 1.87840 A10 2.04991 0.00001 0.00000 0.00288 0.00281 2.05272 A11 1.77050 -0.00006 0.00000 -0.00158 -0.00174 1.76876 A12 1.47828 -0.00032 0.00000 -0.02058 -0.02063 1.45765 A13 2.14851 -0.00004 0.00000 -0.00167 -0.00153 2.14699 A14 2.05835 0.00007 0.00000 0.00073 0.00067 2.05902 A15 2.05790 -0.00004 0.00000 0.00103 0.00093 2.05883 A16 2.13537 0.00003 0.00000 -0.00162 -0.00151 2.13386 A17 2.05991 -0.00008 0.00000 0.00005 -0.00005 2.05986 A18 2.07047 0.00001 0.00000 -0.00022 -0.00030 2.07017 A19 2.16128 -0.00021 0.00000 -0.00542 -0.00550 2.15578 A20 2.06755 0.00006 0.00000 -0.00349 -0.00378 2.06377 A21 1.74658 0.00005 0.00000 0.00717 0.00702 1.75360 A22 1.99280 0.00005 0.00000 -0.00184 -0.00196 1.99084 A23 1.82582 0.00005 0.00000 -0.00422 -0.00401 1.82181 A24 1.44396 0.00022 0.00000 0.02817 0.02814 1.47210 A25 1.95726 0.00009 0.00000 -0.00206 -0.00211 1.95516 A26 1.91945 0.00001 0.00000 -0.00316 -0.00320 1.91625 A27 1.91647 0.00007 0.00000 0.00490 0.00488 1.92135 A28 1.94654 -0.00041 0.00000 -0.00945 -0.00948 1.93706 A29 1.84807 0.00030 0.00000 0.01196 0.01195 1.86002 A30 1.87279 -0.00005 0.00000 -0.00137 -0.00134 1.87144 A31 1.88339 0.00055 0.00000 0.00746 0.00746 1.89085 A32 1.68811 -0.00024 0.00000 -0.01517 -0.01507 1.67305 A33 1.93372 -0.00018 0.00000 -0.01132 -0.01170 1.92202 A34 1.58936 0.00002 0.00000 0.00207 0.00230 1.59166 A35 1.86949 0.00024 0.00000 0.00273 0.00272 1.87222 A36 2.08593 -0.00006 0.00000 0.00498 0.00483 2.09076 A37 2.19005 0.00002 0.00000 0.00506 0.00495 2.19500 A38 1.87684 0.00009 0.00000 0.00009 0.00011 1.87695 A39 2.27983 0.00026 0.00000 0.00415 0.00413 2.28397 A40 2.12652 -0.00035 0.00000 -0.00424 -0.00425 2.12226 A41 1.90474 -0.00036 0.00000 -0.00206 -0.00208 1.90265 A42 2.11562 -0.00007 0.00000 0.00114 0.00110 2.11672 A43 1.87876 0.00030 0.00000 0.00232 0.00237 1.88112 A44 2.28875 -0.00023 0.00000 -0.00352 -0.00355 2.28520 A45 1.89052 0.00023 0.00000 0.01006 0.00969 1.90021 A46 1.68689 0.00021 0.00000 0.02017 0.02029 1.70718 A47 1.52066 -0.00008 0.00000 -0.00026 -0.00003 1.52063 A48 1.87537 -0.00024 0.00000 -0.00432 -0.00437 1.87100 A49 2.22834 -0.00001 0.00000 -0.00372 -0.00390 2.22445 A50 2.10001 0.00012 0.00000 -0.00398 -0.00420 2.09581 D1 0.54531 -0.00006 0.00000 0.00758 0.00755 0.55286 D2 -3.08727 0.00031 0.00000 0.02616 0.02617 -3.06110 D3 -1.47842 0.00000 0.00000 0.00570 0.00572 -1.47270 D4 2.64817 -0.00004 0.00000 0.00768 0.00765 2.65582 D5 -0.98441 0.00033 0.00000 0.02626 0.02627 -0.95814 D6 0.62444 0.00002 0.00000 0.00580 0.00582 0.63026 D7 -1.55617 -0.00007 0.00000 0.00809 0.00806 -1.54811 D8 1.09444 0.00029 0.00000 0.02667 0.02668 1.12112 D9 2.70329 -0.00001 0.00000 0.00621 0.00623 2.70952 D10 -3.08389 0.00010 0.00000 0.01293 0.01306 -3.07084 D11 -0.15192 0.00005 0.00000 0.01358 0.01360 -0.13832 D12 0.56102 -0.00031 0.00000 -0.00644 -0.00635 0.55467 D13 -2.79019 -0.00036 0.00000 -0.00579 -0.00582 -2.79601 D14 -1.00870 0.00009 0.00000 0.01737 0.01761 -0.99109 D15 1.92327 0.00004 0.00000 0.01801 0.01815 1.94142 D16 1.11933 -0.00009 0.00000 -0.03256 -0.03263 1.08670 D17 3.06023 0.00001 0.00000 -0.03953 -0.03936 3.02087 D18 -0.97314 -0.00001 0.00000 -0.03655 -0.03653 -1.00967 D19 -1.12651 -0.00008 0.00000 -0.03500 -0.03504 -1.16156 D20 0.81439 0.00003 0.00000 -0.04197 -0.04177 0.77262 D21 3.06420 0.00000 0.00000 -0.03899 -0.03894 3.02527 D22 3.11510 -0.00003 0.00000 -0.03424 -0.03435 3.08075 D23 -1.22719 0.00008 0.00000 -0.04120 -0.04108 -1.26826 D24 1.02263 0.00005 0.00000 -0.03823 -0.03824 0.98438 D25 -0.00689 0.00016 0.00000 0.00855 0.00856 0.00167 D26 2.93229 -0.00002 0.00000 -0.00179 -0.00188 2.93041 D27 -2.93892 0.00020 0.00000 0.00794 0.00805 -2.93087 D28 0.00026 0.00002 0.00000 -0.00240 -0.00239 -0.00213 D29 3.03318 0.00004 0.00000 0.01041 0.01027 3.04345 D30 -0.50025 -0.00026 0.00000 -0.02282 -0.02286 -0.52311 D31 1.02067 0.00003 0.00000 0.01280 0.01257 1.03324 D32 0.09517 0.00022 0.00000 0.02078 0.02075 0.11592 D33 2.84492 -0.00007 0.00000 -0.01245 -0.01239 2.83253 D34 -1.91734 0.00022 0.00000 0.02317 0.02305 -1.89430 D35 -3.10748 -0.00034 0.00000 0.02243 0.02246 -3.08502 D36 0.99905 0.00013 0.00000 0.03857 0.03859 1.03764 D37 -1.05794 0.00014 0.00000 0.03919 0.03923 -1.01872 D38 0.41099 -0.00006 0.00000 0.05469 0.05469 0.46567 D39 -1.76567 0.00041 0.00000 0.07083 0.07082 -1.69485 D40 2.46052 0.00042 0.00000 0.07145 0.07145 2.53198 D41 -1.13355 -0.00034 0.00000 0.02535 0.02532 -1.10823 D42 2.97298 0.00012 0.00000 0.04148 0.04145 3.01443 D43 0.91598 0.00013 0.00000 0.04211 0.04209 0.95807 D44 -0.90631 0.00004 0.00000 -0.04099 -0.04122 -0.94753 D45 1.02916 -0.00008 0.00000 -0.03510 -0.03510 0.99406 D46 3.12710 0.00003 0.00000 -0.03893 -0.03902 3.08808 D47 3.12365 0.00022 0.00000 -0.03648 -0.03663 3.08702 D48 -1.22407 0.00010 0.00000 -0.03059 -0.03051 -1.25458 D49 0.87387 0.00022 0.00000 -0.03443 -0.03443 0.83944 D50 1.14846 0.00013 0.00000 -0.04114 -0.04121 1.10725 D51 3.08393 0.00001 0.00000 -0.03525 -0.03508 3.04885 D52 -1.10131 0.00012 0.00000 -0.03908 -0.03901 -1.14032 D53 -1.33070 0.00038 0.00000 -0.04747 -0.04748 -1.37818 D54 0.83090 0.00015 0.00000 -0.06030 -0.06026 0.77063 D55 2.86253 0.00006 0.00000 -0.05982 -0.05985 2.80267 D56 1.83544 0.00005 0.00000 -0.02155 -0.02182 1.81362 D57 -1.30476 0.00017 0.00000 -0.01912 -0.01934 -1.32409 D58 -0.15816 0.00028 0.00000 -0.00413 -0.00408 -0.16224 D59 2.98483 0.00039 0.00000 -0.00170 -0.00160 2.98323 D60 -2.78863 -0.00007 0.00000 -0.02708 -0.02713 -2.81576 D61 0.35436 0.00004 0.00000 -0.02466 -0.02465 0.32971 D62 0.04748 0.00012 0.00000 0.04640 0.04638 0.09387 D63 -1.75743 -0.00011 0.00000 0.02140 0.02137 -1.73606 D64 1.80838 0.00020 0.00000 0.05279 0.05265 1.86103 D65 1.86882 -0.00012 0.00000 0.02558 0.02561 1.89443 D66 0.06391 -0.00035 0.00000 0.00058 0.00060 0.06451 D67 -2.65347 -0.00004 0.00000 0.03196 0.03188 -2.62159 D68 -1.82283 0.00023 0.00000 0.05019 0.05031 -1.77252 D69 2.65544 0.00000 0.00000 0.02520 0.02530 2.68074 D70 -0.06194 0.00032 0.00000 0.05658 0.05658 -0.00535 D71 0.19258 -0.00011 0.00000 0.00617 0.00608 0.19866 D72 -2.95026 -0.00021 0.00000 0.00401 0.00388 -2.94637 D73 2.99856 -0.00012 0.00000 -0.00037 -0.00021 2.99835 D74 -0.15347 -0.00012 0.00000 -0.00582 -0.00573 -0.15920 D75 -1.89687 0.00008 0.00000 -0.01398 -0.01371 -1.91058 D76 0.05117 0.00035 0.00000 0.00354 0.00348 0.05465 D77 2.80576 0.00004 0.00000 -0.02501 -0.02495 2.78081 D78 1.23287 0.00008 0.00000 -0.02013 -0.01990 1.21296 D79 -3.10228 0.00035 0.00000 -0.00261 -0.00271 -3.10499 D80 -0.34769 0.00004 0.00000 -0.03116 -0.03115 -0.37883 Item Value Threshold Converged? Maximum Force 0.001763 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.166670 0.001800 NO RMS Displacement 0.033301 0.001200 NO Predicted change in Energy=-1.500268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121642 -0.076103 -0.049924 2 6 0 0.058530 0.019029 1.451441 3 6 0 1.208843 -0.042439 2.240503 4 6 0 1.174844 -0.039604 3.638792 5 6 0 -0.019687 0.023359 4.353676 6 6 0 -0.099087 -0.095052 5.859127 7 8 0 -1.444243 -0.071070 6.326497 8 1 0 -1.748199 0.849252 6.333710 9 1 0 0.496215 0.705259 6.328412 10 1 0 0.327508 -1.049642 6.184255 11 1 0 -0.860957 0.546182 3.905015 12 1 0 2.090008 -0.290405 4.173381 13 1 0 2.149595 -0.293396 1.753218 14 1 0 -0.791514 0.573339 1.842016 15 1 0 0.948675 -0.710397 -0.379921 16 1 0 -0.799769 -0.491701 -0.469570 17 1 0 0.257340 0.924217 -0.484243 18 6 0 -1.087219 -1.766847 2.199602 19 6 0 -0.134495 -2.779637 1.695103 20 8 0 0.600137 -3.248841 2.788609 21 6 0 0.001200 -2.795191 3.968416 22 8 0 0.366259 -3.188504 5.045974 23 6 0 -1.043857 -1.815587 3.596951 24 1 0 -1.844557 -1.588211 4.288488 25 8 0 0.058775 -3.192682 0.582139 26 1 0 -1.947445 -1.493470 1.602684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505699 0.000000 3 C 2.535586 1.396287 0.000000 4 C 3.836299 2.456441 1.398705 0.000000 5 C 4.406990 2.903293 2.445223 1.393531 0.000000 6 C 5.913202 4.411979 3.848102 2.560442 1.512187 7 O 6.565878 5.102217 4.871861 3.752914 2.435220 8 H 6.715904 5.271631 5.127724 4.073921 2.755066 9 H 6.436924 4.944424 4.216383 2.872179 2.151911 10 H 6.313093 4.859418 4.164659 2.866625 2.150092 11 H 4.122412 2.672709 2.720504 2.135066 1.087371 12 H 4.664407 3.410514 2.138680 1.089133 2.140506 13 H 2.722339 2.135704 1.088779 2.137741 3.401250 14 H 2.198878 1.087375 2.130588 2.733253 2.684517 15 H 1.093257 2.162939 2.716703 4.080585 4.887030 16 H 1.094451 2.165134 3.403066 4.580626 4.912995 17 H 1.098948 2.146104 3.043686 4.332458 4.928870 18 C 3.062732 2.249853 2.871786 3.189290 2.997416 19 C 3.227975 2.815877 3.097461 3.605562 3.864968 20 O 4.283981 3.572161 3.309374 3.369318 3.679798 21 C 4.853349 3.776015 3.467236 3.013196 2.844835 22 O 5.976207 4.827384 4.298643 3.542533 3.308216 23 C 4.205222 3.030559 3.171539 2.842270 2.236801 24 H 4.997422 3.775421 3.988346 3.455007 2.435480 25 O 3.180648 3.327277 3.741237 4.531075 4.957173 26 H 3.003525 2.516836 3.531919 4.001019 3.685781 6 7 8 9 10 6 C 0.000000 7 O 1.424238 0.000000 8 H 1.958701 0.969245 0.000000 9 H 1.102320 2.089992 2.249035 0.000000 10 H 1.094959 2.029024 2.817215 1.768876 0.000000 11 H 2.193212 2.566086 2.603385 2.782099 3.025564 12 H 2.769845 4.144267 4.549470 2.859315 2.779651 13 H 4.685552 5.820651 6.122038 4.966223 4.850360 14 H 4.130785 4.577323 4.600727 4.669410 4.768786 15 H 6.356270 7.149184 7.401248 6.870992 6.602222 16 H 6.379710 6.839503 6.998735 7.023165 6.771665 17 H 6.434617 7.090287 7.107200 6.820357 6.954848 18 C 4.142877 4.475979 4.936773 5.066127 4.288741 19 C 4.954528 5.522823 6.106517 5.831795 4.833095 20 O 4.456836 5.176328 5.905658 5.308099 4.054777 21 C 3.297817 3.882098 4.683693 4.250619 2.839605 22 O 3.232215 3.825709 4.736314 4.101576 2.423203 23 C 2.995041 3.264057 3.884239 4.023352 3.026789 24 H 2.782643 2.572052 3.183308 3.860118 2.932892 25 O 6.121016 6.708291 7.258302 6.957366 6.004043 26 H 4.846577 4.958915 5.283053 5.756595 5.134509 11 12 13 14 15 11 H 0.000000 12 H 3.078975 0.000000 13 H 3.794541 2.420898 0.000000 14 H 2.064346 3.805848 3.067448 0.000000 15 H 4.818135 4.712917 2.483220 3.100522 0.000000 16 H 4.496436 5.472506 3.698494 2.545154 1.764347 17 H 4.545227 5.150479 3.173239 2.575790 1.777861 18 C 2.882660 4.021250 3.584310 2.385745 3.451795 19 C 4.058636 4.157709 3.376660 3.419898 3.124218 20 O 4.217032 3.590216 3.493925 4.176337 4.074894 21 C 3.451392 3.267886 3.972616 4.061646 4.914479 22 O 4.093375 3.483059 4.733305 5.075160 5.993376 23 C 2.388787 3.532641 3.989304 2.974969 4.583355 24 H 2.381209 4.144677 4.904833 3.430222 5.510603 25 O 5.085913 5.044416 3.761491 4.061181 2.806995 26 H 3.262110 4.935268 4.271835 2.380159 3.596031 16 17 18 19 20 16 H 0.000000 17 H 1.767065 0.000000 18 C 2.972054 4.031462 0.000000 19 C 3.219170 4.315277 1.479170 0.000000 20 O 4.491914 5.314460 2.321725 1.398425 0.000000 21 C 5.063925 5.807390 2.317510 2.277412 1.398738 22 O 6.249288 6.892724 3.497934 3.412662 2.270250 23 C 4.283556 5.084859 1.398872 2.318050 2.326016 24 H 4.993299 5.788716 2.229107 3.327079 3.314191 25 O 3.022993 4.257400 2.441821 1.202767 2.272606 26 H 2.571953 3.880922 1.082143 2.224759 3.313294 21 22 23 24 25 21 C 0.000000 22 O 1.203783 0.000000 23 C 1.479782 2.443971 0.000000 24 H 2.228467 2.832390 1.082148 0.000000 25 O 3.410013 4.474415 3.493033 4.464753 0.000000 26 H 3.329922 4.481362 2.212991 2.689443 2.820239 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 -2.870018 -1.853162 -0.247830 2 6 0 -1.384182 -1.642805 -0.124666 3 6 0 -0.767994 -1.462352 1.115239 4 6 0 0.595422 -1.183288 1.255230 5 6 0 1.446274 -1.061815 0.158315 6 6 0 2.894620 -0.641023 0.267558 7 8 0 3.515109 -0.526080 -1.009249 8 1 0 3.745714 -1.415624 -1.317416 9 1 0 3.441897 -1.350116 0.910041 10 1 0 2.965274 0.344726 0.738984 11 1 0 1.217568 -1.635880 -0.736402 12 1 0 0.954061 -0.860753 2.231734 13 1 0 -1.405442 -1.345658 1.990158 14 1 0 -0.789921 -2.078928 -0.924064 15 1 0 -3.418912 -1.325804 0.536912 16 1 0 -3.251701 -1.499956 -1.210839 17 1 0 -3.104970 -2.924246 -0.175278 18 6 0 -0.882739 0.293893 -1.154032 19 6 0 -1.693240 1.152629 -0.263188 20 8 0 -0.814220 1.807189 0.605413 21 6 0 0.496355 1.619737 0.154054 22 8 0 1.419667 2.209044 0.653360 23 6 0 0.459993 0.620700 -0.936981 24 1 0 1.274313 0.563456 -1.647366 25 8 0 -2.881915 1.327193 -0.206363 26 1 0 -1.303949 -0.065079 -2.083954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0282592 0.5790091 0.4460433 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 929.0481037922 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= 9.85D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002254 0.000816 -0.001329 Ang= -0.31 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) = -689.098482995 A.U. after 12 cycles NFock= 12 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 -0.000284139 -0.000259240 0.000181635 2 6 0.001525632 0.002054349 -0.000916581 3 6 -0.000742784 -0.000405115 -0.000518357 4 6 -0.000039654 0.000695143 0.000773139 5 6 -0.000495663 -0.001801128 -0.000544796 6 6 0.000197447 0.001340997 -0.000174146 7 8 0.000343148 -0.001075551 0.000738544 8 1 0.000378635 -0.000061706 -0.000707982 9 1 0.000162909 0.000112408 0.000083704 10 1 -0.000750953 0.000020780 -0.000303242 11 1 0.000173678 0.000455577 0.000445375 12 1 -0.000035357 -0.000078668 -0.000016342 13 1 -0.000037282 -0.000239665 0.000118388 14 1 -0.000201991 -0.000603410 0.000103468 15 1 0.000004358 -0.000090211 0.000115085 16 1 -0.000070635 0.000116321 0.000042551 17 1 0.000028754 0.000069064 -0.000015799 18 6 -0.000394695 -0.002789638 0.000414272 19 6 -0.000384696 0.000877495 -0.001041051 20 8 -0.000606937 -0.000068352 0.001180844 21 6 0.001257152 -0.000547405 -0.000404082 22 8 -0.000480977 -0.000159765 0.000263256 23 6 0.000582646 0.002299955 0.000497751 24 1 -0.000374512 -0.000122099 -0.000161240 25 8 0.000180231 0.000265558 -0.000115021 26 1 0.000065685 -0.000005692 -0.000039373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002789638 RMS 0.000714945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031250 RMS 0.000263231 Search for a saddle point. Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01369 0.00122 0.00368 0.01145 0.01354 Eigenvalues --- 0.01550 0.01658 0.01904 0.02113 0.02205 Eigenvalues --- 0.03230 0.03459 0.03612 0.03851 0.04084 Eigenvalues --- 0.04383 0.04704 0.04903 0.04951 0.05579 Eigenvalues --- 0.06304 0.06310 0.06410 0.06565 0.06706 Eigenvalues --- 0.07314 0.07867 0.07947 0.09136 0.11120 Eigenvalues --- 0.12470 0.12519 0.12649 0.14348 0.15752 Eigenvalues --- 0.15834 0.15935 0.15986 0.15998 0.16022 Eigenvalues --- 0.16315 0.17748 0.20289 0.21794 0.23126 Eigenvalues --- 0.25009 0.25044 0.32310 0.33714 0.34711 Eigenvalues --- 0.34813 0.34815 0.34816 0.34827 0.34996 Eigenvalues --- 0.35137 0.35180 0.35181 0.35434 0.35583 Eigenvalues --- 0.35737 0.35739 0.35949 0.37572 0.40319 Eigenvalues --- 0.40903 0.44219 0.44357 0.45156 0.47068 Eigenvalues --- 1.03536 1.03548 Eigenvectors required to have negative eigenvalues: R7 R14 D61 D4 D7 1 0.46817 0.45530 -0.20114 -0.18472 -0.18165 D30 D1 D69 D12 D67 1 0.17543 -0.17251 0.17016 -0.16814 -0.16729 RFO step: Lambda0=1.194553974D-06 Lambda=-2.46072084D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03014361 RMS(Int)= 0.00053746 Iteration 2 RMS(Cart)= 0.00074668 RMS(Int)= 0.00008543 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00008543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84536 -0.00033 0.00000 -0.00294 -0.00294 2.84242 R2 2.06596 0.00002 0.00000 0.00009 0.00009 2.06605 R3 2.06821 -0.00000 0.00000 -0.00019 -0.00019 2.06802 R4 2.07671 0.00007 0.00000 0.00049 0.00049 2.07720 R5 2.63860 -0.00045 0.00000 -0.00306 -0.00302 2.63558 R6 2.05484 -0.00011 0.00000 -0.00086 -0.00086 2.05398 R7 4.25161 0.00096 0.00000 0.07015 0.07013 4.32174 R8 2.64317 0.00049 0.00000 0.00065 0.00071 2.64388 R9 2.05749 -0.00003 0.00000 -0.00012 -0.00012 2.05738 R10 2.63339 -0.00035 0.00000 0.00181 0.00185 2.63524 R11 2.05816 -0.00002 0.00000 -0.00004 -0.00004 2.05812 R12 2.85762 -0.00041 0.00000 -0.00024 -0.00024 2.85737 R13 2.05483 -0.00010 0.00000 0.00014 0.00014 2.05497 R14 4.22694 -0.00062 0.00000 -0.06982 -0.06984 4.15710 R15 2.69142 -0.00069 0.00000 -0.00128 -0.00128 2.69014 R16 2.08308 0.00021 0.00000 0.00010 0.00010 2.08318 R17 2.06917 -0.00040 0.00000 -0.00215 -0.00215 2.06703 R18 1.83161 -0.00018 0.00000 0.00031 0.00031 1.83191 R19 2.79523 -0.00061 0.00000 -0.00700 -0.00698 2.78825 R20 2.64348 0.00024 0.00000 0.00103 0.00107 2.64456 R21 2.04495 -0.00003 0.00000 -0.00048 -0.00048 2.04448 R22 2.64264 0.00081 0.00000 0.00683 0.00674 2.64938 R23 2.27290 0.00004 0.00000 0.00016 0.00016 2.27306 R24 2.64323 -0.00057 0.00000 -0.00618 -0.00627 2.63696 R25 2.27482 0.00014 0.00000 0.00003 0.00003 2.27485 R26 2.79638 0.00046 0.00000 0.00672 0.00676 2.80314 R27 2.04496 0.00015 0.00000 0.00103 0.00103 2.04599 A1 1.94910 -0.00015 0.00000 -0.00131 -0.00131 1.94779 A2 1.95092 -0.00005 0.00000 -0.00118 -0.00118 1.94974 A3 1.91957 0.00002 0.00000 0.00044 0.00044 1.92001 A4 1.87636 0.00011 0.00000 0.00070 0.00070 1.87705 A5 1.89169 0.00008 0.00000 0.00082 0.00082 1.89251 A6 1.87347 0.00000 0.00000 0.00066 0.00066 1.87413 A7 2.12489 0.00032 0.00000 0.00603 0.00594 2.13084 A8 2.00770 -0.00008 0.00000 0.00215 0.00203 2.00972 A9 1.87840 -0.00006 0.00000 0.00083 0.00096 1.87936 A10 2.05272 -0.00007 0.00000 0.00472 0.00449 2.05721 A11 1.76876 -0.00030 0.00000 -0.00839 -0.00844 1.76032 A12 1.45765 -0.00006 0.00000 -0.02153 -0.02154 1.43610 A13 2.14699 0.00021 0.00000 0.00153 0.00164 2.14862 A14 2.05902 -0.00000 0.00000 0.00064 0.00058 2.05960 A15 2.05883 -0.00020 0.00000 -0.00135 -0.00142 2.05741 A16 2.13386 -0.00001 0.00000 -0.00062 -0.00051 2.13334 A17 2.05986 0.00002 0.00000 0.00003 -0.00005 2.05981 A18 2.07017 -0.00003 0.00000 -0.00063 -0.00069 2.06948 A19 2.15578 -0.00021 0.00000 -0.00553 -0.00564 2.15014 A20 2.06377 0.00010 0.00000 -0.00271 -0.00299 2.06078 A21 1.75360 0.00005 0.00000 0.00760 0.00755 1.76116 A22 1.99084 0.00000 0.00000 -0.00427 -0.00443 1.98641 A23 1.82181 0.00013 0.00000 -0.00016 -0.00002 1.82179 A24 1.47210 0.00015 0.00000 0.02523 0.02521 1.49731 A25 1.95516 0.00030 0.00000 -0.00027 -0.00028 1.95487 A26 1.91625 -0.00011 0.00000 0.00135 0.00134 1.91759 A27 1.92135 -0.00008 0.00000 -0.00431 -0.00433 1.91702 A28 1.93706 0.00019 0.00000 0.00501 0.00501 1.94207 A29 1.86002 -0.00056 0.00000 -0.00778 -0.00780 1.85222 A30 1.87144 0.00023 0.00000 0.00594 0.00595 1.87740 A31 1.89085 -0.00103 0.00000 -0.00685 -0.00685 1.88400 A32 1.67305 -0.00024 0.00000 -0.01722 -0.01716 1.65589 A33 1.92202 -0.00021 0.00000 -0.01342 -0.01360 1.90842 A34 1.59166 0.00004 0.00000 -0.00259 -0.00243 1.58923 A35 1.87222 0.00035 0.00000 0.00645 0.00636 1.87857 A36 2.09076 -0.00015 0.00000 0.00436 0.00411 2.09486 A37 2.19500 -0.00001 0.00000 0.00603 0.00580 2.20080 A38 1.87695 -0.00034 0.00000 -0.00256 -0.00253 1.87442 A39 2.28397 0.00009 0.00000 0.00304 0.00302 2.28698 A40 2.12226 0.00025 0.00000 -0.00046 -0.00048 2.12178 A41 1.90265 0.00036 0.00000 0.00306 0.00299 1.90564 A42 2.11672 0.00049 0.00000 0.00454 0.00451 2.12123 A43 1.88112 -0.00018 0.00000 0.00036 0.00041 1.88153 A44 2.28520 -0.00030 0.00000 -0.00482 -0.00485 2.28035 A45 1.90021 0.00025 0.00000 0.01111 0.01088 1.91109 A46 1.70718 0.00004 0.00000 0.01797 0.01803 1.72521 A47 1.52063 0.00007 0.00000 0.00304 0.00323 1.52386 A48 1.87100 -0.00013 0.00000 -0.00432 -0.00438 1.86661 A49 2.22445 -0.00007 0.00000 -0.00533 -0.00554 2.21891 A50 2.09581 0.00004 0.00000 -0.00447 -0.00475 2.09106 D1 0.55286 -0.00015 0.00000 -0.00544 -0.00546 0.54740 D2 -3.06110 0.00022 0.00000 0.02488 0.02488 -3.03622 D3 -1.47270 0.00010 0.00000 0.00119 0.00121 -1.47149 D4 2.65582 -0.00015 0.00000 -0.00628 -0.00630 2.64951 D5 -0.95814 0.00022 0.00000 0.02403 0.02403 -0.93411 D6 0.63026 0.00010 0.00000 0.00035 0.00037 0.63063 D7 -1.54811 -0.00017 0.00000 -0.00592 -0.00594 -1.55404 D8 1.12112 0.00020 0.00000 0.02440 0.02440 1.14552 D9 2.70952 0.00008 0.00000 0.00072 0.00073 2.71026 D10 -3.07084 0.00011 0.00000 0.01504 0.01513 -3.05571 D11 -0.13832 0.00011 0.00000 0.01945 0.01948 -0.11884 D12 0.55467 -0.00027 0.00000 -0.01538 -0.01538 0.53929 D13 -2.79601 -0.00027 0.00000 -0.01097 -0.01102 -2.80703 D14 -0.99109 -0.00004 0.00000 0.01271 0.01284 -0.97825 D15 1.94142 -0.00004 0.00000 0.01713 0.01720 1.95862 D16 1.08670 -0.00003 0.00000 -0.02320 -0.02329 1.06340 D17 3.02087 0.00020 0.00000 -0.02691 -0.02678 2.99409 D18 -1.00967 0.00014 0.00000 -0.02582 -0.02581 -1.03548 D19 -1.16156 -0.00020 0.00000 -0.02590 -0.02593 -1.18748 D20 0.77262 0.00003 0.00000 -0.02961 -0.02941 0.74321 D21 3.02527 -0.00003 0.00000 -0.02852 -0.02845 2.99682 D22 3.08075 -0.00013 0.00000 -0.02733 -0.02747 3.05328 D23 -1.26826 0.00010 0.00000 -0.03103 -0.03095 -1.29922 D24 0.98438 0.00004 0.00000 -0.02995 -0.02999 0.95439 D25 0.00167 0.00019 0.00000 0.01071 0.01070 0.01237 D26 2.93041 0.00008 0.00000 0.00397 0.00390 2.93431 D27 -2.93087 0.00017 0.00000 0.00607 0.00612 -2.92474 D28 -0.00213 0.00006 0.00000 -0.00067 -0.00067 -0.00280 D29 3.04345 0.00012 0.00000 0.01453 0.01445 3.05790 D30 -0.52311 -0.00019 0.00000 -0.02121 -0.02124 -0.54435 D31 1.03324 0.00002 0.00000 0.01137 0.01124 1.04448 D32 0.11592 0.00023 0.00000 0.02123 0.02121 0.13712 D33 2.83253 -0.00008 0.00000 -0.01450 -0.01448 2.81805 D34 -1.89430 0.00013 0.00000 0.01807 0.01799 -1.87630 D35 -3.08502 0.00028 0.00000 0.05187 0.05189 -3.03312 D36 1.03764 -0.00010 0.00000 0.04463 0.04465 1.08229 D37 -1.01872 -0.00027 0.00000 0.03914 0.03917 -0.97955 D38 0.46567 0.00056 0.00000 0.08591 0.08589 0.55156 D39 -1.69485 0.00018 0.00000 0.07867 0.07864 -1.61621 D40 2.53198 0.00001 0.00000 0.07318 0.07316 2.60514 D41 -1.10823 0.00034 0.00000 0.05869 0.05869 -1.04954 D42 3.01443 -0.00004 0.00000 0.05145 0.05144 3.06588 D43 0.95807 -0.00022 0.00000 0.04596 0.04596 1.00403 D44 -0.94753 0.00009 0.00000 -0.02970 -0.02990 -0.97743 D45 0.99406 0.00004 0.00000 -0.02376 -0.02374 0.97032 D46 3.08808 0.00009 0.00000 -0.02750 -0.02758 3.06050 D47 3.08702 0.00026 0.00000 -0.02705 -0.02717 3.05985 D48 -1.25458 0.00020 0.00000 -0.02111 -0.02101 -1.27559 D49 0.83944 0.00025 0.00000 -0.02485 -0.02485 0.81459 D50 1.10725 0.00022 0.00000 -0.02861 -0.02869 1.07856 D51 3.04885 0.00016 0.00000 -0.02267 -0.02254 3.02631 D52 -1.14032 0.00021 0.00000 -0.02642 -0.02638 -1.16670 D53 -1.37818 0.00015 0.00000 -0.05473 -0.05472 -1.43290 D54 0.77063 0.00037 0.00000 -0.04950 -0.04949 0.72114 D55 2.80267 0.00043 0.00000 -0.04428 -0.04429 2.75838 D56 1.81362 0.00025 0.00000 -0.00221 -0.00238 1.81125 D57 -1.32409 0.00011 0.00000 -0.00633 -0.00646 -1.33055 D58 -0.16224 0.00048 0.00000 0.01723 0.01727 -0.14498 D59 2.98323 0.00033 0.00000 0.01311 0.01318 2.99641 D60 -2.81576 0.00014 0.00000 -0.01460 -0.01465 -2.83041 D61 0.32971 -0.00001 0.00000 -0.01872 -0.01874 0.31097 D62 0.09387 -0.00010 0.00000 0.03214 0.03213 0.12600 D63 -1.73606 -0.00019 0.00000 0.00908 0.00907 -1.72699 D64 1.86103 0.00017 0.00000 0.04302 0.04291 1.90395 D65 1.89443 -0.00030 0.00000 0.00998 0.00996 1.90439 D66 0.06451 -0.00038 0.00000 -0.01308 -0.01311 0.05140 D67 -2.62159 -0.00002 0.00000 0.02086 0.02074 -2.60085 D68 -1.77252 0.00003 0.00000 0.04367 0.04377 -1.72875 D69 2.68074 -0.00006 0.00000 0.02061 0.02070 2.70144 D70 -0.00535 0.00030 0.00000 0.05455 0.05455 0.04920 D71 0.19866 -0.00028 0.00000 -0.01388 -0.01392 0.18474 D72 -2.94637 -0.00015 0.00000 -0.01021 -0.01029 -2.95667 D73 2.99835 -0.00010 0.00000 0.00076 0.00080 2.99915 D74 -0.15920 0.00004 0.00000 0.00558 0.00563 -0.15357 D75 -1.91058 0.00000 0.00000 -0.01249 -0.01235 -1.92293 D76 0.05465 0.00025 0.00000 0.00540 0.00533 0.05999 D77 2.78081 -0.00011 0.00000 -0.02583 -0.02580 2.75501 D78 1.21296 0.00017 0.00000 -0.00691 -0.00679 1.20617 D79 -3.10499 0.00042 0.00000 0.01098 0.01089 -3.09410 D80 -0.37883 0.00006 0.00000 -0.02025 -0.02024 -0.39908 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.144172 0.001800 NO RMS Displacement 0.030193 0.001200 NO Predicted change in Energy=-1.327133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141711 -0.081883 -0.056995 2 6 0 0.077780 0.030195 1.441605 3 6 0 1.219404 -0.043002 2.239410 4 6 0 1.175822 -0.041645 3.637812 5 6 0 -0.024856 0.019166 4.344445 6 6 0 -0.104931 -0.083592 5.850879 7 8 0 -1.451026 -0.135012 6.311221 8 1 0 -1.788462 0.772960 6.349583 9 1 0 0.444182 0.753035 6.313213 10 1 0 0.366126 -1.012480 6.185130 11 1 0 -0.855535 0.559354 3.896443 12 1 0 2.085900 -0.298166 4.178292 13 1 0 2.162843 -0.298151 1.759695 14 1 0 -0.777618 0.578463 1.827725 15 1 0 0.961292 -0.730650 -0.377473 16 1 0 -0.784521 -0.490843 -0.472258 17 1 0 0.290566 0.911926 -0.502464 18 6 0 -1.108954 -1.762192 2.222128 19 6 0 -0.172942 -2.772460 1.692715 20 8 0 0.581277 -3.251931 2.772920 21 6 0 0.020132 -2.790992 3.964493 22 8 0 0.403228 -3.186113 5.035122 23 6 0 -1.027517 -1.799425 3.618700 24 1 0 -1.818788 -1.583790 4.325533 25 8 0 -0.003275 -3.182774 0.574812 26 1 0 -1.973294 -1.468137 1.641664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504145 0.000000 3 C 2.537008 1.394688 0.000000 4 C 3.837004 2.456457 1.399082 0.000000 5 C 4.405749 2.904674 2.446062 1.394509 0.000000 6 C 5.913021 4.414525 3.846846 2.557294 1.512057 7 O 6.564588 5.106633 4.870247 3.749155 2.434326 8 H 6.745411 5.303094 5.158156 4.099300 2.774724 9 H 6.431805 4.938553 4.222619 2.885235 2.152814 10 H 6.315100 4.865320 4.151707 2.843757 2.145992 11 H 4.127391 2.679051 2.722859 2.134127 1.087444 12 H 4.665223 3.410252 2.138969 1.089111 2.140933 13 H 2.726189 2.134591 1.088717 2.137131 3.401124 14 H 2.198497 1.086918 2.131619 2.734387 2.685766 15 H 1.093306 2.160677 2.718006 4.079616 4.881723 16 H 1.094348 2.162850 3.401386 4.575741 4.902839 17 H 1.099207 2.145258 3.048360 4.339914 4.938525 18 C 3.095481 2.286965 2.894334 3.191340 2.975355 19 C 3.224856 2.825029 3.112466 3.613850 3.853151 20 O 4.272100 3.577465 3.314976 3.377493 3.679289 21 C 4.850403 3.785152 3.459134 3.000208 2.836085 22 O 5.969446 4.833624 4.285009 3.526621 3.306676 23 C 4.222295 3.051054 3.167983 2.818663 2.199843 24 H 5.030490 3.810375 3.994565 3.437857 2.405830 25 O 3.167921 3.328824 3.758191 4.543009 4.946010 26 H 3.046373 2.547926 3.547059 3.992044 3.648767 6 7 8 9 10 6 C 0.000000 7 O 1.423563 0.000000 8 H 1.953629 0.969406 0.000000 9 H 1.102371 2.092952 2.233029 0.000000 10 H 1.093823 2.021853 2.803050 1.771874 0.000000 11 H 2.190116 2.582229 2.633226 2.750918 3.033348 12 H 2.764657 4.133503 4.568642 2.891046 2.737748 13 H 4.682587 5.814039 6.150379 4.979288 4.829381 14 H 4.132384 4.589582 4.637547 4.652190 4.777680 15 H 6.351999 7.135313 7.421272 6.872699 6.595559 16 H 6.372580 6.825426 7.010180 7.007108 6.776202 17 H 6.443015 7.110241 7.161858 6.819259 6.959378 18 C 4.122330 4.414229 4.891280 5.047334 4.294568 19 C 4.952268 5.469938 6.071764 5.844566 4.854885 20 O 4.470245 5.134688 5.882851 5.347169 4.087127 21 C 3.302137 3.837404 4.654183 4.272754 2.866015 22 O 3.247972 3.791557 4.712279 4.141507 2.459385 23 C 2.962748 3.193635 3.828045 3.992662 3.024580 24 H 2.741274 2.485390 3.106762 3.812172 2.925464 25 O 6.119816 6.655165 7.223760 6.972808 6.026798 26 H 4.808871 4.884132 5.217392 5.709742 5.130651 11 12 13 14 15 11 H 0.000000 12 H 3.076819 0.000000 13 H 3.796263 2.419820 0.000000 14 H 2.070273 3.807017 3.069102 0.000000 15 H 4.819889 4.712407 2.489632 3.098464 0.000000 16 H 4.493719 5.468460 3.702121 2.536412 1.764753 17 H 4.559412 5.157230 3.176015 2.584955 1.778638 18 C 2.873522 4.022070 3.614127 2.396665 3.479644 19 C 4.052570 4.171641 3.403319 3.407718 3.121082 20 O 4.225237 3.600512 3.500398 4.172758 4.052930 21 C 3.463558 3.244578 3.958105 4.068833 4.897290 22 O 4.112128 3.450476 4.707971 5.084666 5.969666 23 C 2.381293 3.501469 3.985990 2.987372 4.589884 24 H 2.388523 4.113526 4.908133 3.463874 5.529462 25 O 5.075736 5.066624 3.796980 4.039344 2.801811 26 H 3.231738 4.927511 4.300049 2.377568 3.637663 16 17 18 19 20 16 H 0.000000 17 H 1.767621 0.000000 18 C 2.996882 4.066075 0.000000 19 C 3.204203 4.313739 1.475478 0.000000 20 O 4.474393 5.305691 2.319391 1.401992 0.000000 21 C 5.061908 5.808479 2.317132 2.280043 1.395419 22 O 6.245516 6.889955 3.496739 3.416835 2.270153 23 C 4.302020 5.106148 1.399440 2.320885 2.326658 24 H 5.028225 5.829882 2.227107 3.324676 3.309624 25 O 2.992189 4.244223 2.440129 1.202852 2.275557 26 H 2.614757 3.922632 1.081891 2.223764 3.314739 21 22 23 24 25 21 C 0.000000 22 O 1.203798 0.000000 23 C 1.483357 2.444624 0.000000 24 H 2.229195 2.829895 1.082691 0.000000 25 O 3.412327 4.478797 3.496853 4.463266 0.000000 26 H 3.334550 4.484958 2.216509 2.690799 2.821192 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 -2.893866 -1.823285 -0.236528 2 6 0 -1.405237 -1.644171 -0.116724 3 6 0 -0.777028 -1.468021 1.115948 4 6 0 0.590071 -1.200327 1.245601 5 6 0 1.431358 -1.074395 0.140598 6 6 0 2.887672 -0.682420 0.249330 7 8 0 3.484391 -0.487361 -1.028328 8 1 0 3.738323 -1.356248 -1.375174 9 1 0 3.436180 -1.437660 0.835821 10 1 0 2.976769 0.272547 0.775210 11 1 0 1.198123 -1.654766 -0.748956 12 1 0 0.959261 -0.883813 2.220117 13 1 0 -1.404920 -1.349183 1.997386 14 1 0 -0.821757 -2.072052 -0.927809 15 1 0 -3.428785 -1.282797 0.548998 16 1 0 -3.268843 -1.462575 -1.199274 17 1 0 -3.151600 -2.889269 -0.162316 18 6 0 -0.854597 0.312675 -1.164463 19 6 0 -1.677086 1.162853 -0.282565 20 8 0 -0.807412 1.807695 0.608180 21 6 0 0.508733 1.606962 0.190252 22 8 0 1.429205 2.182880 0.710040 23 6 0 0.488485 0.612599 -0.910284 24 1 0 1.311924 0.569501 -1.611933 25 8 0 -2.865546 1.344498 -0.244870 26 1 0 -1.260796 -0.050213 -2.099238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0285249 0.5802967 0.4481611 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 929.6039698896 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.004500 0.000402 0.003203 Ang= -0.63 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) = -689.098607568 A.U. after 12 cycles NFock= 12 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 0.000031424 -0.000258837 0.000145900 2 6 0.000926894 0.001615091 -0.000379762 3 6 -0.000560773 -0.000233746 -0.000315297 4 6 0.000346479 0.000725342 0.000052037 5 6 -0.000798013 -0.000852756 -0.000412046 6 6 0.000943385 -0.001288818 -0.000359707 7 8 -0.000187656 0.001609694 0.001210317 8 1 -0.000575496 -0.000512998 -0.000619280 9 1 -0.000342343 -0.000115384 0.000214058 10 1 0.000633717 -0.000116015 -0.000008348 11 1 -0.000134373 0.000291639 0.000017422 12 1 -0.000020126 -0.000130271 -0.000067908 13 1 -0.000041739 -0.000324659 -0.000012646 14 1 -0.000083015 -0.000316456 0.000257550 15 1 -0.000015830 0.000026648 -0.000091270 16 1 -0.000016131 0.000085407 0.000001633 17 1 0.000011844 0.000003916 -0.000044565 18 6 -0.000067461 -0.001774524 0.000622646 19 6 -0.000732478 0.000793240 -0.000009128 20 8 0.000447805 -0.000350014 0.000633056 21 6 0.000036773 -0.000766389 -0.000306967 22 8 -0.000055315 0.000125459 -0.000217450 23 6 0.000143306 0.002044098 -0.000136609 24 1 -0.000258284 -0.000202571 -0.000257069 25 8 0.000385896 -0.000037261 0.000070448 26 1 -0.000018488 -0.000039836 0.000012984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044098 RMS 0.000575648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000875425 RMS 0.000234407 Search for a saddle point. Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01365 0.00093 0.00396 0.01142 0.01354 Eigenvalues --- 0.01551 0.01658 0.01908 0.02113 0.02205 Eigenvalues --- 0.03229 0.03460 0.03610 0.03830 0.04085 Eigenvalues --- 0.04383 0.04704 0.04905 0.04989 0.05576 Eigenvalues --- 0.06304 0.06310 0.06400 0.06569 0.06707 Eigenvalues --- 0.07312 0.07875 0.07942 0.09138 0.11113 Eigenvalues --- 0.12472 0.12514 0.12650 0.14348 0.15748 Eigenvalues --- 0.15836 0.15933 0.15986 0.15999 0.16021 Eigenvalues --- 0.16306 0.17742 0.20286 0.21790 0.23131 Eigenvalues --- 0.25010 0.25047 0.32309 0.33714 0.34711 Eigenvalues --- 0.34813 0.34815 0.34816 0.34827 0.34996 Eigenvalues --- 0.35137 0.35180 0.35181 0.35435 0.35583 Eigenvalues --- 0.35737 0.35739 0.35950 0.37573 0.40317 Eigenvalues --- 0.40893 0.44217 0.44353 0.45160 0.47064 Eigenvalues --- 1.03536 1.03548 Eigenvectors required to have negative eigenvalues: R7 R14 D61 D4 D7 1 0.47354 0.44931 -0.20341 -0.18528 -0.18209 D30 D69 D1 D12 D67 1 0.17336 0.17328 -0.17295 -0.16947 -0.16532 RFO step: Lambda0=1.152966700D-06 Lambda=-1.82998328D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02870427 RMS(Int)= 0.00045676 Iteration 2 RMS(Cart)= 0.00055113 RMS(Int)= 0.00007803 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84242 0.00000 0.00000 -0.00123 -0.00123 2.84119 R2 2.06605 -0.00000 0.00000 -0.00006 -0.00006 2.06599 R3 2.06802 -0.00002 0.00000 -0.00017 -0.00017 2.06785 R4 2.07720 0.00002 0.00000 0.00039 0.00039 2.07759 R5 2.63558 -0.00056 0.00000 -0.00400 -0.00396 2.63162 R6 2.05398 -0.00000 0.00000 -0.00067 -0.00067 2.05331 R7 4.32174 0.00080 0.00000 0.06756 0.06755 4.38929 R8 2.64388 0.00009 0.00000 0.00052 0.00058 2.64447 R9 2.05738 0.00005 0.00000 0.00023 0.00023 2.05761 R10 2.63524 0.00027 0.00000 0.00403 0.00406 2.63930 R11 2.05812 -0.00002 0.00000 -0.00021 -0.00021 2.05791 R12 2.85737 0.00044 0.00000 0.00226 0.00226 2.85963 R13 2.05497 0.00024 0.00000 0.00141 0.00141 2.05638 R14 4.15710 -0.00049 0.00000 -0.06535 -0.06539 4.09172 R15 2.69014 0.00087 0.00000 0.00444 0.00444 2.69458 R16 2.08318 -0.00017 0.00000 -0.00106 -0.00106 2.08212 R17 2.06703 0.00037 0.00000 0.00129 0.00129 2.06831 R18 1.83191 -0.00030 0.00000 0.00067 0.00067 1.83258 R19 2.78825 -0.00026 0.00000 -0.00520 -0.00518 2.78307 R20 2.64456 -0.00046 0.00000 -0.00116 -0.00113 2.64342 R21 2.04448 -0.00000 0.00000 -0.00031 -0.00031 2.04417 R22 2.64938 0.00040 0.00000 0.00520 0.00513 2.65451 R23 2.27306 0.00000 0.00000 0.00023 0.00023 2.27330 R24 2.63696 -0.00046 0.00000 -0.00597 -0.00603 2.63093 R25 2.27485 -0.00025 0.00000 -0.00049 -0.00049 2.27436 R26 2.80314 0.00043 0.00000 0.00650 0.00653 2.80967 R27 2.04599 -0.00002 0.00000 0.00039 0.00039 2.04638 A1 1.94779 0.00014 0.00000 0.00193 0.00193 1.94972 A2 1.94974 -0.00004 0.00000 -0.00093 -0.00093 1.94881 A3 1.92001 0.00002 0.00000 0.00014 0.00014 1.92015 A4 1.87705 -0.00002 0.00000 0.00012 0.00012 1.87717 A5 1.89251 -0.00008 0.00000 -0.00074 -0.00074 1.89177 A6 1.87413 -0.00004 0.00000 -0.00063 -0.00063 1.87350 A7 2.13084 0.00005 0.00000 0.00220 0.00210 2.13294 A8 2.00972 0.00004 0.00000 0.00373 0.00364 2.01336 A9 1.87936 0.00010 0.00000 0.00096 0.00106 1.88042 A10 2.05721 0.00000 0.00000 0.00539 0.00520 2.06241 A11 1.76032 -0.00026 0.00000 -0.00982 -0.00987 1.75046 A12 1.43610 -0.00004 0.00000 -0.01709 -0.01708 1.41902 A13 2.14862 0.00015 0.00000 0.00221 0.00233 2.15096 A14 2.05960 -0.00010 0.00000 -0.00161 -0.00167 2.05793 A15 2.05741 -0.00006 0.00000 -0.00100 -0.00107 2.05634 A16 2.13334 -0.00001 0.00000 0.00087 0.00095 2.13429 A17 2.05981 -0.00003 0.00000 -0.00174 -0.00184 2.05798 A18 2.06948 0.00001 0.00000 -0.00161 -0.00168 2.06780 A19 2.15014 -0.00029 0.00000 -0.00890 -0.00900 2.14114 A20 2.06078 0.00001 0.00000 -0.00478 -0.00495 2.05582 A21 1.76116 -0.00003 0.00000 0.00572 0.00569 1.76684 A22 1.98641 0.00018 0.00000 0.00180 0.00162 1.98803 A23 1.82179 0.00027 0.00000 0.00305 0.00319 1.82498 A24 1.49731 0.00003 0.00000 0.02040 0.02035 1.51766 A25 1.95487 0.00019 0.00000 0.00210 0.00205 1.95692 A26 1.91759 -0.00004 0.00000 -0.00514 -0.00516 1.91243 A27 1.91702 0.00005 0.00000 0.00403 0.00399 1.92101 A28 1.94207 -0.00048 0.00000 -0.01170 -0.01171 1.93036 A29 1.85222 0.00039 0.00000 0.01246 0.01242 1.86464 A30 1.87740 -0.00010 0.00000 -0.00110 -0.00107 1.87633 A31 1.88400 0.00088 0.00000 0.00915 0.00915 1.89315 A32 1.65589 -0.00015 0.00000 -0.01320 -0.01314 1.64275 A33 1.90842 -0.00003 0.00000 -0.01136 -0.01155 1.89687 A34 1.58923 0.00003 0.00000 -0.00171 -0.00157 1.58766 A35 1.87857 0.00008 0.00000 0.00312 0.00309 1.88166 A36 2.09486 0.00005 0.00000 0.00677 0.00661 2.10148 A37 2.20080 -0.00006 0.00000 0.00286 0.00268 2.20348 A38 1.87442 0.00020 0.00000 0.00041 0.00045 1.87487 A39 2.28698 0.00027 0.00000 0.00426 0.00423 2.29121 A40 2.12178 -0.00047 0.00000 -0.00467 -0.00470 2.11708 A41 1.90564 -0.00038 0.00000 -0.00142 -0.00143 1.90421 A42 2.12123 -0.00012 0.00000 0.00144 0.00138 2.12261 A43 1.88153 0.00026 0.00000 0.00215 0.00218 1.88372 A44 2.28035 -0.00015 0.00000 -0.00372 -0.00377 2.27659 A45 1.91109 0.00019 0.00000 0.00965 0.00942 1.92051 A46 1.72521 -0.00001 0.00000 0.01418 0.01425 1.73946 A47 1.52386 0.00009 0.00000 0.00756 0.00775 1.53161 A48 1.86661 -0.00016 0.00000 -0.00373 -0.00376 1.86285 A49 2.21891 0.00000 0.00000 -0.00472 -0.00497 2.21394 A50 2.09106 0.00002 0.00000 -0.00686 -0.00713 2.08393 D1 0.54740 -0.00015 0.00000 0.00560 0.00558 0.55298 D2 -3.03622 0.00008 0.00000 0.03461 0.03461 -3.00161 D3 -1.47149 0.00009 0.00000 0.01660 0.01662 -1.45487 D4 2.64951 -0.00010 0.00000 0.00646 0.00644 2.65595 D5 -0.93411 0.00012 0.00000 0.03547 0.03547 -0.89863 D6 0.63063 0.00013 0.00000 0.01746 0.01748 0.64811 D7 -1.55404 -0.00016 0.00000 0.00517 0.00515 -1.54890 D8 1.14552 0.00006 0.00000 0.03418 0.03418 1.17970 D9 2.71026 0.00008 0.00000 0.01617 0.01619 2.72644 D10 -3.05571 0.00005 0.00000 0.01659 0.01667 -3.03904 D11 -0.11884 0.00002 0.00000 0.01417 0.01418 -0.10466 D12 0.53929 -0.00019 0.00000 -0.01275 -0.01274 0.52655 D13 -2.80703 -0.00022 0.00000 -0.01517 -0.01522 -2.82225 D14 -0.97825 -0.00001 0.00000 0.01100 0.01113 -0.96711 D15 1.95862 -0.00004 0.00000 0.00858 0.00865 1.96727 D16 1.06340 0.00007 0.00000 -0.02741 -0.02747 1.03593 D17 2.99409 0.00010 0.00000 -0.03194 -0.03182 2.96227 D18 -1.03548 0.00003 0.00000 -0.03310 -0.03309 -1.06857 D19 -1.18748 0.00012 0.00000 -0.02490 -0.02491 -1.21239 D20 0.74321 0.00014 0.00000 -0.02944 -0.02926 0.71395 D21 2.99682 0.00007 0.00000 -0.03059 -0.03052 2.96630 D22 3.05328 0.00011 0.00000 -0.02843 -0.02855 3.02473 D23 -1.29922 0.00013 0.00000 -0.03296 -0.03289 -1.33211 D24 0.95439 0.00006 0.00000 -0.03412 -0.03416 0.92023 D25 0.01237 0.00018 0.00000 0.01350 0.01347 0.02584 D26 2.93431 0.00007 0.00000 0.00019 0.00011 2.93442 D27 -2.92474 0.00022 0.00000 0.01599 0.01602 -2.90872 D28 -0.00280 0.00011 0.00000 0.00268 0.00266 -0.00014 D29 3.05790 0.00015 0.00000 0.01279 0.01267 3.07058 D30 -0.54435 -0.00005 0.00000 -0.01680 -0.01680 -0.56115 D31 1.04448 -0.00003 0.00000 0.00879 0.00863 1.05311 D32 0.13712 0.00027 0.00000 0.02618 0.02613 0.16325 D33 2.81805 0.00006 0.00000 -0.00340 -0.00335 2.81470 D34 -1.87630 0.00009 0.00000 0.02219 0.02208 -1.85422 D35 -3.03312 -0.00048 0.00000 0.01890 0.01890 -3.01422 D36 1.08229 0.00004 0.00000 0.03629 0.03629 1.11858 D37 -0.97955 0.00016 0.00000 0.03829 0.03831 -0.94123 D38 0.55156 -0.00025 0.00000 0.04877 0.04878 0.60034 D39 -1.61621 0.00027 0.00000 0.06617 0.06617 -1.55004 D40 2.60514 0.00039 0.00000 0.06817 0.06819 2.67333 D41 -1.04954 -0.00045 0.00000 0.02395 0.02392 -1.02562 D42 3.06588 0.00007 0.00000 0.04134 0.04131 3.10719 D43 1.00403 0.00018 0.00000 0.04334 0.04334 1.04737 D44 -0.97743 0.00019 0.00000 -0.02912 -0.02926 -1.00668 D45 0.97032 0.00007 0.00000 -0.02400 -0.02399 0.94634 D46 3.06050 0.00011 0.00000 -0.02930 -0.02934 3.03115 D47 3.05985 0.00041 0.00000 -0.02323 -0.02332 3.03653 D48 -1.27559 0.00029 0.00000 -0.01811 -0.01805 -1.29363 D49 0.81459 0.00033 0.00000 -0.02341 -0.02341 0.79118 D50 1.07856 0.00020 0.00000 -0.03024 -0.03031 1.04825 D51 3.02631 0.00009 0.00000 -0.02511 -0.02504 3.00127 D52 -1.16670 0.00012 0.00000 -0.03041 -0.03040 -1.19710 D53 -1.43290 0.00070 0.00000 0.02933 0.02935 -1.40356 D54 0.72114 0.00043 0.00000 0.01550 0.01554 0.73669 D55 2.75838 0.00028 0.00000 0.01536 0.01531 2.77369 D56 1.81125 0.00010 0.00000 -0.01233 -0.01248 1.79877 D57 -1.33055 0.00010 0.00000 -0.01945 -0.01956 -1.35011 D58 -0.14498 0.00017 0.00000 0.00414 0.00417 -0.14081 D59 2.99641 0.00017 0.00000 -0.00297 -0.00291 2.99349 D60 -2.83041 0.00005 0.00000 -0.02120 -0.02127 -2.85168 D61 0.31097 0.00006 0.00000 -0.02831 -0.02835 0.28262 D62 0.12600 -0.00010 0.00000 0.03293 0.03293 0.15893 D63 -1.72699 -0.00010 0.00000 0.01440 0.01438 -1.71261 D64 1.90395 0.00018 0.00000 0.04892 0.04884 1.95278 D65 1.90439 -0.00024 0.00000 0.01478 0.01481 1.91920 D66 0.05140 -0.00024 0.00000 -0.00375 -0.00374 0.04766 D67 -2.60085 0.00004 0.00000 0.03078 0.03072 -2.57013 D68 -1.72875 -0.00007 0.00000 0.04341 0.04347 -1.68528 D69 2.70144 -0.00007 0.00000 0.02488 0.02493 2.72637 D70 0.04920 0.00021 0.00000 0.05940 0.05938 0.10857 D71 0.18474 -0.00005 0.00000 -0.00279 -0.00283 0.18191 D72 -2.95667 -0.00006 0.00000 0.00351 0.00339 -2.95327 D73 2.99915 0.00003 0.00000 0.01157 0.01168 3.01083 D74 -0.15357 -0.00009 0.00000 0.00047 0.00052 -0.15305 D75 -1.92293 0.00010 0.00000 -0.01255 -0.01240 -1.93533 D76 0.05999 0.00025 0.00000 0.00250 0.00246 0.06244 D77 2.75501 -0.00001 0.00000 -0.02837 -0.02830 2.72670 D78 1.20617 -0.00004 0.00000 -0.02497 -0.02484 1.18133 D79 -3.09410 0.00012 0.00000 -0.00992 -0.00998 -3.10408 D80 -0.39908 -0.00014 0.00000 -0.04079 -0.04074 -0.43982 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.128934 0.001800 NO RMS Displacement 0.028747 0.001200 NO Predicted change in Energy=-9.728647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163432 -0.085340 -0.061731 2 6 0 0.092621 0.043916 1.434524 3 6 0 1.224504 -0.041337 2.241297 4 6 0 1.171387 -0.043509 3.639678 5 6 0 -0.035534 0.010102 4.340472 6 6 0 -0.109113 -0.081964 5.849127 7 8 0 -1.453229 -0.170629 6.316793 8 1 0 -1.834622 0.720934 6.326381 9 1 0 0.400824 0.785889 6.297214 10 1 0 0.407285 -0.982484 6.196021 11 1 0 -0.858665 0.562591 3.891726 12 1 0 2.076364 -0.309693 4.183807 13 1 0 2.168824 -0.306004 1.768242 14 1 0 -0.768309 0.587138 1.814435 15 1 0 0.968606 -0.756658 -0.372017 16 1 0 -0.770344 -0.475403 -0.478044 17 1 0 0.338710 0.900052 -0.516698 18 6 0 -1.130286 -1.757516 2.243426 19 6 0 -0.211266 -2.766456 1.689896 20 8 0 0.571537 -3.249726 2.751439 21 6 0 0.044112 -2.787030 3.953950 22 8 0 0.460146 -3.172838 5.015351 23 6 0 -1.012095 -1.789781 3.636890 24 1 0 -1.794955 -1.596536 4.359702 25 8 0 -0.071504 -3.183213 0.570105 26 1 0 -1.999886 -1.442644 1.682366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503495 0.000000 3 C 2.536089 1.392591 0.000000 4 C 3.836424 2.456437 1.399391 0.000000 5 C 4.407730 2.908969 2.448852 1.396655 0.000000 6 C 5.917139 4.421003 3.846638 2.553982 1.513251 7 O 6.580762 5.125645 4.878180 3.751228 2.438927 8 H 6.741681 5.301216 5.160157 4.103515 2.772333 9 H 6.422739 4.928617 4.220570 2.888627 2.149673 10 H 6.326436 4.881021 4.146498 2.828501 2.150437 11 H 4.134527 2.685481 2.725479 2.133540 1.088191 12 H 4.661999 3.408641 2.137996 1.088998 2.141712 13 H 2.723801 2.131767 1.088839 2.136833 3.402276 14 H 2.200083 1.086565 2.132721 2.737087 2.692730 15 H 1.093275 2.161448 2.721503 4.079632 4.878911 16 H 1.094259 2.161554 3.400389 4.573016 4.898342 17 H 1.099416 2.144946 3.045879 4.342709 4.952188 18 C 3.127879 2.322710 2.913813 3.191400 2.953058 19 C 3.224435 2.838266 3.129178 3.623233 3.842617 20 O 4.253682 3.579343 3.313664 3.380623 3.676960 21 C 4.841390 3.790003 3.444610 2.982688 2.824835 22 O 5.949575 4.827516 4.252754 3.491568 3.291241 23 C 4.238723 3.071361 3.163401 2.795901 2.165242 24 H 5.066365 3.848466 4.002925 3.424837 2.382690 25 O 3.170367 3.344924 3.787335 4.563420 4.941075 26 H 3.092587 2.578735 3.559882 3.980656 3.610357 6 7 8 9 10 6 C 0.000000 7 O 1.425911 0.000000 8 H 1.962090 0.969761 0.000000 9 H 1.101811 2.086342 2.236580 0.000000 10 H 1.094504 2.033521 2.818648 1.771278 0.000000 11 H 2.192875 2.602320 2.627758 2.724435 3.049535 12 H 2.757075 4.126378 4.576967 2.911052 2.699533 13 H 4.678975 5.816090 6.152951 4.982935 4.813093 14 H 4.142581 4.616769 4.638166 4.636991 4.800420 15 H 6.349750 7.137849 7.410121 6.868804 6.595847 16 H 6.373783 6.835863 6.990286 6.990465 6.796108 17 H 6.456673 7.145208 7.182143 6.815151 6.972033 18 C 4.105039 4.383471 4.827973 5.024580 4.311357 19 C 4.951377 5.448758 6.024464 5.849888 4.885726 20 O 4.482596 5.127598 5.859688 5.374742 4.127046 21 C 3.306442 3.830224 4.632913 4.287643 2.900890 22 O 3.251575 3.790517 4.705977 4.161516 2.488860 23 C 2.937007 3.161983 3.770093 3.963299 3.035707 24 H 2.711895 2.445443 3.039747 3.775095 2.932403 25 O 6.122682 6.633947 7.175351 6.984028 6.059981 26 H 4.773717 4.836815 5.125940 5.659205 5.136079 11 12 13 14 15 11 H 0.000000 12 H 3.075807 0.000000 13 H 3.798595 2.417336 0.000000 14 H 2.079400 3.809252 3.070275 0.000000 15 H 4.822741 4.709824 2.494859 3.098908 0.000000 16 H 4.492228 5.464802 3.703134 2.526748 1.764735 17 H 4.580588 5.155354 3.166203 2.599536 1.778310 18 C 2.858945 4.017944 3.635493 2.410905 3.499658 19 C 4.043480 4.181929 3.424148 3.401824 3.111732 20 O 4.228414 3.599996 3.490486 4.170694 4.016096 21 C 3.469703 3.212488 3.930294 4.077078 4.867350 22 O 4.117672 3.391346 4.656397 5.088457 5.926230 23 C 2.371104 3.468192 3.976390 3.005082 4.589319 24 H 2.399472 4.083382 4.908429 3.507252 5.543629 25 O 5.067922 5.092082 3.838350 4.031060 2.803140 26 H 3.194468 4.914937 4.321744 2.377865 3.674644 16 17 18 19 20 16 H 0.000000 17 H 1.767305 0.000000 18 C 3.029814 4.103523 0.000000 19 C 3.203351 4.314489 1.472737 0.000000 20 O 4.463975 5.287304 2.319691 1.404707 0.000000 21 C 5.064537 5.802418 2.316248 2.278504 1.392227 22 O 6.242408 6.870717 3.495166 3.416810 2.267955 23 C 4.326513 5.129538 1.398839 2.320777 2.328809 24 H 5.070557 5.879179 2.224033 3.317325 3.304516 25 O 2.986508 4.245288 2.440007 1.202976 2.275114 26 H 2.667340 3.974058 1.081729 2.225242 3.319741 21 22 23 24 25 21 C 0.000000 22 O 1.203538 0.000000 23 C 1.486812 2.445506 0.000000 24 H 2.228022 2.828442 1.082899 0.000000 25 O 3.408920 4.476938 3.497361 4.455208 0.000000 26 H 3.338473 4.489335 2.217296 2.689574 2.825839 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 -2.905382 -1.812542 -0.213700 2 6 0 -1.414066 -1.655015 -0.105708 3 6 0 -0.773501 -1.473473 1.117414 4 6 0 0.595148 -1.206224 1.234339 5 6 0 1.426502 -1.070062 0.120357 6 6 0 2.887707 -0.692943 0.232570 7 8 0 3.480188 -0.454482 -1.042312 8 1 0 3.704401 -1.309302 -1.441620 9 1 0 3.432856 -1.484367 0.771501 10 1 0 2.993798 0.231216 0.809296 11 1 0 1.189353 -1.657380 -0.764504 12 1 0 0.970904 -0.885753 2.204917 13 1 0 -1.393395 -1.347372 2.003642 14 1 0 -0.840985 -2.075838 -0.927359 15 1 0 -3.428830 -1.250334 0.564229 16 1 0 -3.279322 -1.463824 -1.181154 17 1 0 -3.179592 -2.873017 -0.119269 18 6 0 -0.831848 0.322127 -1.176649 19 6 0 -1.670255 1.164496 -0.306912 20 8 0 -0.817910 1.800892 0.610535 21 6 0 0.503354 1.597755 0.221570 22 8 0 1.416217 2.155878 0.772644 23 6 0 0.506642 0.609863 -0.889586 24 1 0 1.337793 0.593088 -1.583544 25 8 0 -2.857744 1.356457 -0.293732 26 1 0 -1.218799 -0.050964 -2.115377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0288871 0.5796451 0.4495052 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 929.8054261072 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-13362/556231/Gau-23586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002987 0.000598 0.000321 Ang= -0.35 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) = -689.098659697 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 -0.000273460 0.000069249 0.000095852 2 6 0.000346580 0.000748440 -0.000631114 3 6 -0.000131111 -0.000436803 0.000327294 4 6 0.000247661 0.000418720 -0.000324869 5 6 -0.000335756 -0.001224117 -0.000559268 6 6 -0.000620733 0.001772695 0.000032732 7 8 0.000598545 -0.000793222 0.000819809 8 1 0.000856619 -0.000523398 -0.000824980 9 1 0.000513501 -0.000038352 0.000165554 10 1 -0.001167303 -0.000099149 -0.000137865 11 1 -0.000108414 0.000133469 0.000369986 12 1 0.000039860 0.000053387 0.000013246 13 1 0.000020892 -0.000083190 0.000077299 14 1 0.000001541 -0.000053460 0.000275076 15 1 0.000083602 0.000031684 0.000051472 16 1 -0.000021809 -0.000002220 0.000026696 17 1 -0.000013487 0.000008781 -0.000045497 18 6 0.000299947 -0.001316142 -0.000234669 19 6 -0.000819617 0.000163230 -0.000347321 20 8 -0.000145284 -0.000089921 0.000557072 21 6 0.000987795 0.000082678 0.000104828 22 8 -0.000390444 -0.000362180 0.000182244 23 6 0.000094707 0.001342323 0.000619499 24 1 -0.000364195 0.000143475 -0.000156110 25 8 0.000307612 0.000439615 -0.000280887 26 1 -0.000007250 -0.000385595 -0.000176079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772695 RMS 0.000504485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001517867 RMS 0.000267367 Search for a saddle point. Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01371 0.00098 0.00404 0.01135 0.01356 Eigenvalues --- 0.01555 0.01666 0.01914 0.02113 0.02206 Eigenvalues --- 0.03228 0.03460 0.03609 0.03809 0.04084 Eigenvalues --- 0.04382 0.04703 0.04905 0.05047 0.05574 Eigenvalues --- 0.06305 0.06309 0.06393 0.06571 0.06710 Eigenvalues --- 0.07308 0.07878 0.07936 0.09137 0.11104 Eigenvalues --- 0.12472 0.12508 0.12652 0.14359 0.15733 Eigenvalues --- 0.15833 0.15925 0.15985 0.16001 0.16025 Eigenvalues --- 0.16297 0.17749 0.20279 0.21805 0.23131 Eigenvalues --- 0.25007 0.25044 0.32311 0.33714 0.34715 Eigenvalues --- 0.34813 0.34815 0.34817 0.34827 0.34996 Eigenvalues --- 0.35138 0.35180 0.35181 0.35436 0.35583 Eigenvalues --- 0.35737 0.35740 0.35952 0.37570 0.40312 Eigenvalues --- 0.40879 0.44218 0.44355 0.45182 0.47056 Eigenvalues --- 1.03536 1.03548 Eigenvectors required to have negative eigenvalues: R7 R14 D61 D4 D7 1 0.46122 0.45940 -0.20017 -0.18512 -0.18190 D30 D1 D67 D69 D12 1 0.17536 -0.17278 -0.16945 0.16941 -0.16692 RFO step: Lambda0=1.876371176D-06 Lambda=-1.18575233D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00894415 RMS(Int)= 0.00006854 Iteration 2 RMS(Cart)= 0.00010951 RMS(Int)= 0.00001210 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84119 -0.00015 0.00000 -0.00113 -0.00113 2.84007 R2 2.06599 0.00003 0.00000 0.00008 0.00008 2.06607 R3 2.06785 0.00001 0.00000 -0.00003 -0.00003 2.06782 R4 2.07759 0.00002 0.00000 0.00013 0.00013 2.07772 R5 2.63162 0.00009 0.00000 -0.00107 -0.00107 2.63055 R6 2.05331 0.00007 0.00000 0.00012 0.00012 2.05343 R7 4.38929 0.00040 0.00000 0.03205 0.03204 4.42133 R8 2.64447 -0.00028 0.00000 -0.00044 -0.00044 2.64403 R9 2.05761 0.00001 0.00000 0.00001 0.00001 2.05762 R10 2.63930 0.00016 0.00000 0.00061 0.00061 2.63991 R11 2.05791 0.00003 0.00000 0.00009 0.00009 2.05799 R12 2.85963 0.00003 0.00000 0.00030 0.00030 2.85993 R13 2.05638 -0.00000 0.00000 0.00015 0.00015 2.05653 R14 4.09172 -0.00042 0.00000 -0.01539 -0.01539 4.07633 R15 2.69458 -0.00129 0.00000 -0.00320 -0.00320 2.69138 R16 2.08212 0.00028 0.00000 0.00071 0.00071 2.08283 R17 2.06831 -0.00051 0.00000 -0.00183 -0.00183 2.06649 R18 1.83258 -0.00082 0.00000 -0.00273 -0.00273 1.82985 R19 2.78307 -0.00056 0.00000 -0.00308 -0.00308 2.77999 R20 2.64342 0.00046 0.00000 0.00095 0.00096 2.64438 R21 2.04417 -0.00001 0.00000 -0.00014 -0.00014 2.04403 R22 2.65451 0.00062 0.00000 0.00251 0.00250 2.65701 R23 2.27330 0.00014 0.00000 0.00018 0.00018 2.27347 R24 2.63093 -0.00004 0.00000 -0.00128 -0.00129 2.62964 R25 2.27436 0.00014 0.00000 0.00012 0.00012 2.27448 R26 2.80967 0.00041 0.00000 0.00274 0.00274 2.81241 R27 2.04638 0.00019 0.00000 0.00071 0.00071 2.04709 A1 1.94972 -0.00010 0.00000 -0.00088 -0.00088 1.94884 A2 1.94881 -0.00003 0.00000 -0.00066 -0.00066 1.94815 A3 1.92015 0.00007 0.00000 0.00062 0.00062 1.92077 A4 1.87717 0.00007 0.00000 0.00066 0.00066 1.87784 A5 1.89177 -0.00000 0.00000 0.00014 0.00014 1.89191 A6 1.87350 -0.00001 0.00000 0.00016 0.00016 1.87366 A7 2.13294 0.00014 0.00000 0.00351 0.00349 2.13643 A8 2.01336 -0.00002 0.00000 0.00105 0.00103 2.01439 A9 1.88042 -0.00002 0.00000 -0.00031 -0.00030 1.88012 A10 2.06241 -0.00008 0.00000 0.00044 0.00039 2.06280 A11 1.75046 -0.00014 0.00000 -0.00551 -0.00551 1.74495 A12 1.41902 0.00003 0.00000 -0.00693 -0.00694 1.41208 A13 2.15096 0.00010 0.00000 -0.00047 -0.00047 2.15049 A14 2.05793 0.00004 0.00000 0.00153 0.00152 2.05945 A15 2.05634 -0.00012 0.00000 0.00004 0.00004 2.05637 A16 2.13429 -0.00001 0.00000 -0.00076 -0.00076 2.13353 A17 2.05798 0.00001 0.00000 0.00055 0.00055 2.05853 A18 2.06780 -0.00000 0.00000 0.00057 0.00057 2.06837 A19 2.14114 -0.00016 0.00000 -0.00214 -0.00217 2.13898 A20 2.05582 0.00010 0.00000 -0.00122 -0.00125 2.05458 A21 1.76684 0.00004 0.00000 0.00244 0.00244 1.76928 A22 1.98803 -0.00004 0.00000 -0.00251 -0.00255 1.98548 A23 1.82498 0.00015 0.00000 0.00387 0.00388 1.82886 A24 1.51766 0.00006 0.00000 0.00650 0.00651 1.52417 A25 1.95692 0.00046 0.00000 0.00291 0.00289 1.95981 A26 1.91243 -0.00012 0.00000 0.00191 0.00189 1.91431 A27 1.92101 0.00011 0.00000 -0.00207 -0.00208 1.91893 A28 1.93036 0.00025 0.00000 0.00508 0.00507 1.93542 A29 1.86464 -0.00088 0.00000 -0.01105 -0.01105 1.85359 A30 1.87633 0.00015 0.00000 0.00293 0.00294 1.87927 A31 1.89315 -0.00152 0.00000 -0.00972 -0.00972 1.88343 A32 1.64275 -0.00010 0.00000 -0.00591 -0.00590 1.63685 A33 1.89687 -0.00020 0.00000 -0.00631 -0.00632 1.89055 A34 1.58766 0.00009 0.00000 -0.00319 -0.00317 1.58449 A35 1.88166 0.00027 0.00000 0.00308 0.00304 1.88470 A36 2.10148 -0.00019 0.00000 0.00055 0.00049 2.10197 A37 2.20348 -0.00000 0.00000 0.00336 0.00331 2.20679 A38 1.87487 -0.00018 0.00000 -0.00099 -0.00099 1.87388 A39 2.29121 -0.00006 0.00000 0.00036 0.00035 2.29156 A40 2.11708 0.00024 0.00000 0.00067 0.00067 2.11775 A41 1.90421 0.00026 0.00000 0.00136 0.00135 1.90556 A42 2.12261 0.00025 0.00000 0.00137 0.00135 2.12397 A43 1.88372 -0.00023 0.00000 -0.00013 -0.00014 1.88358 A44 2.27659 -0.00002 0.00000 -0.00102 -0.00104 2.27555 A45 1.92051 0.00012 0.00000 0.00319 0.00319 1.92370 A46 1.73946 -0.00004 0.00000 0.00320 0.00320 1.74266 A47 1.53161 0.00011 0.00000 0.00418 0.00419 1.53580 A48 1.86285 -0.00009 0.00000 -0.00194 -0.00194 1.86091 A49 2.21394 -0.00010 0.00000 -0.00272 -0.00275 2.21120 A50 2.08393 0.00009 0.00000 -0.00087 -0.00090 2.08303 D1 0.55298 -0.00009 0.00000 -0.00774 -0.00774 0.54524 D2 -3.00161 -0.00000 0.00000 0.00548 0.00548 -2.99613 D3 -1.45487 0.00002 0.00000 -0.00231 -0.00232 -1.45718 D4 2.65595 -0.00009 0.00000 -0.00795 -0.00796 2.64800 D5 -0.89863 0.00000 0.00000 0.00526 0.00526 -0.89337 D6 0.64811 0.00002 0.00000 -0.00253 -0.00253 0.64558 D7 -1.54890 -0.00008 0.00000 -0.00776 -0.00776 -1.55666 D8 1.17970 0.00002 0.00000 0.00546 0.00546 1.18516 D9 2.72644 0.00003 0.00000 -0.00233 -0.00234 2.72411 D10 -3.03904 -0.00006 0.00000 0.00120 0.00121 -3.03783 D11 -0.10466 0.00002 0.00000 0.00751 0.00752 -0.09714 D12 0.52655 -0.00017 0.00000 -0.01253 -0.01253 0.51402 D13 -2.82225 -0.00009 0.00000 -0.00622 -0.00621 -2.82847 D14 -0.96711 -0.00012 0.00000 -0.00178 -0.00177 -0.96889 D15 1.96727 -0.00004 0.00000 0.00453 0.00454 1.97181 D16 1.03593 0.00001 0.00000 0.00158 0.00158 1.03751 D17 2.96227 0.00023 0.00000 0.00132 0.00133 2.96360 D18 -1.06857 0.00020 0.00000 0.00170 0.00171 -1.06686 D19 -1.21239 -0.00007 0.00000 0.00074 0.00074 -1.21165 D20 0.71395 0.00015 0.00000 0.00048 0.00049 0.71444 D21 2.96630 0.00012 0.00000 0.00086 0.00087 2.96717 D22 3.02473 -0.00000 0.00000 0.00073 0.00072 3.02545 D23 -1.33211 0.00021 0.00000 0.00047 0.00047 -1.33164 D24 0.92023 0.00019 0.00000 0.00085 0.00085 0.92108 D25 0.02584 0.00011 0.00000 0.00500 0.00501 0.03085 D26 2.93442 0.00014 0.00000 0.00688 0.00688 2.94130 D27 -2.90872 0.00001 0.00000 -0.00147 -0.00145 -2.91018 D28 -0.00014 0.00004 0.00000 0.00041 0.00042 0.00028 D29 3.07058 0.00019 0.00000 0.01116 0.01116 3.08174 D30 -0.56115 -0.00006 0.00000 -0.00323 -0.00323 -0.56439 D31 1.05311 0.00005 0.00000 0.00529 0.00529 1.05840 D32 0.16325 0.00015 0.00000 0.00928 0.00928 0.17253 D33 2.81470 -0.00009 0.00000 -0.00511 -0.00511 2.80960 D34 -1.85422 0.00001 0.00000 0.00341 0.00342 -1.85080 D35 -3.01422 0.00028 0.00000 0.02163 0.02164 -2.99258 D36 1.11858 -0.00027 0.00000 0.01174 0.01174 1.13032 D37 -0.94123 -0.00045 0.00000 0.00825 0.00826 -0.93298 D38 0.60034 0.00048 0.00000 0.03519 0.03519 0.63553 D39 -1.55004 -0.00008 0.00000 0.02530 0.02529 -1.52475 D40 2.67333 -0.00025 0.00000 0.02181 0.02180 2.69513 D41 -1.02562 0.00036 0.00000 0.02678 0.02679 -0.99883 D42 3.10719 -0.00019 0.00000 0.01689 0.01689 3.12407 D43 1.04737 -0.00037 0.00000 0.01340 0.01340 1.06077 D44 -1.00668 0.00011 0.00000 -0.00575 -0.00576 -1.01244 D45 0.94634 0.00003 0.00000 -0.00538 -0.00538 0.94096 D46 3.03115 0.00014 0.00000 -0.00538 -0.00538 3.02577 D47 3.03653 0.00020 0.00000 -0.00630 -0.00630 3.03023 D48 -1.29363 0.00012 0.00000 -0.00592 -0.00591 -1.29955 D49 0.79118 0.00024 0.00000 -0.00592 -0.00592 0.78526 D50 1.04825 0.00022 0.00000 -0.00561 -0.00561 1.04264 D51 3.00127 0.00014 0.00000 -0.00523 -0.00523 2.99604 D52 -1.19710 0.00025 0.00000 -0.00523 -0.00524 -1.20233 D53 -1.40356 0.00016 0.00000 -0.00183 -0.00183 -1.40539 D54 0.73669 0.00051 0.00000 0.00637 0.00638 0.74307 D55 2.77369 0.00032 0.00000 0.00620 0.00619 2.77988 D56 1.79877 0.00005 0.00000 0.00244 0.00243 1.80120 D57 -1.35011 0.00018 0.00000 0.01000 0.00999 -1.34012 D58 -0.14081 0.00025 0.00000 0.01077 0.01078 -0.13003 D59 2.99349 0.00038 0.00000 0.01833 0.01834 3.01183 D60 -2.85168 0.00007 0.00000 -0.00471 -0.00470 -2.85638 D61 0.28262 0.00020 0.00000 0.00285 0.00285 0.28548 D62 0.15893 -0.00015 0.00000 0.00255 0.00254 0.16147 D63 -1.71261 -0.00012 0.00000 -0.00157 -0.00157 -1.71418 D64 1.95278 0.00005 0.00000 0.00948 0.00946 1.96224 D65 1.91920 -0.00024 0.00000 -0.00533 -0.00535 1.91385 D66 0.04766 -0.00020 0.00000 -0.00945 -0.00946 0.03820 D67 -2.57013 -0.00004 0.00000 0.00160 0.00157 -2.56856 D68 -1.68528 -0.00010 0.00000 0.01042 0.01043 -1.67485 D69 2.72637 -0.00006 0.00000 0.00630 0.00632 2.73269 D70 0.10857 0.00010 0.00000 0.01735 0.01735 0.12593 D71 0.18191 -0.00014 0.00000 -0.00745 -0.00745 0.17446 D72 -2.95327 -0.00025 0.00000 -0.01410 -0.01410 -2.96737 D73 3.01083 -0.00017 0.00000 -0.00783 -0.00785 3.00298 D74 -0.15305 0.00003 0.00000 0.00156 0.00156 -0.15149 D75 -1.93533 0.00004 0.00000 0.00104 0.00104 -1.93429 D76 0.06244 0.00013 0.00000 0.00521 0.00520 0.06764 D77 2.72670 -0.00009 0.00000 -0.00549 -0.00549 2.72121 D78 1.18133 0.00027 0.00000 0.01159 0.01159 1.19292 D79 -3.10408 0.00035 0.00000 0.01576 0.01575 -3.08833 D80 -0.43982 0.00014 0.00000 0.00506 0.00505 -0.43477 Item Value Threshold Converged? Maximum Force 0.001518 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.048240 0.001800 NO RMS Displacement 0.008940 0.001200 NO Predicted change in Energy=-5.890526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164926 -0.080521 -0.063399 2 6 0 0.098812 0.048546 1.432488 3 6 0 1.228608 -0.046223 2.240150 4 6 0 1.173209 -0.049324 3.638210 5 6 0 -0.035515 0.007080 4.336317 6 6 0 -0.108537 -0.072024 5.845893 7 8 0 -1.447641 -0.189069 6.316521 8 1 0 -1.841775 0.695406 6.316317 9 1 0 0.388083 0.806954 6.288136 10 1 0 0.417874 -0.963244 6.198655 11 1 0 -0.854370 0.565067 3.886366 12 1 0 2.076815 -0.316600 4.184173 13 1 0 2.173353 -0.311751 1.768413 14 1 0 -0.762875 0.587856 1.816422 15 1 0 0.968745 -0.752778 -0.375310 16 1 0 -0.770688 -0.469819 -0.476242 17 1 0 0.339798 0.904535 -0.519414 18 6 0 -1.136796 -1.762384 2.249702 19 6 0 -0.217393 -2.766578 1.692528 20 8 0 0.566025 -3.252994 2.753930 21 6 0 0.044243 -2.788662 3.957481 22 8 0 0.455221 -3.181503 5.018343 23 6 0 -1.011180 -1.787553 3.643171 24 1 0 -1.793885 -1.596109 4.367190 25 8 0 -0.072037 -3.173701 0.569808 26 1 0 -2.004475 -1.442750 1.688502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502899 0.000000 3 C 2.537505 1.392027 0.000000 4 C 3.836602 2.455426 1.399161 0.000000 5 C 4.405150 2.907230 2.448421 1.396979 0.000000 6 C 5.915622 4.419918 3.845778 2.552891 1.513410 7 O 6.581454 5.128524 4.878475 3.749898 2.440038 8 H 6.732732 5.294912 5.156782 4.100855 2.767087 9 H 6.417118 4.923025 4.221444 2.893397 2.151472 10 H 6.329021 4.882814 4.143427 2.821642 2.148347 11 H 4.129939 2.682698 2.724427 2.133105 1.088269 12 H 4.664002 3.408460 2.138173 1.089043 2.142394 13 H 2.728146 2.132224 1.088845 2.136655 3.402187 14 H 2.200288 1.086630 2.132512 2.733740 2.686303 15 H 1.093317 2.160333 2.721650 4.079828 4.877023 16 H 1.094242 2.160551 3.399323 4.569930 4.891690 17 H 1.099484 2.144928 3.051085 4.346293 4.952213 18 C 3.142225 2.339665 2.922403 3.193533 2.949200 19 C 3.231772 2.844738 3.129081 3.619796 3.836128 20 O 4.261785 3.586735 3.314569 3.378480 3.673402 21 C 4.849336 3.798462 3.445710 2.980011 2.822419 22 O 5.960240 4.839277 4.259867 3.497259 3.297430 23 C 4.246863 3.080659 3.165019 2.791598 2.157100 24 H 5.075832 3.860009 4.007732 3.424559 2.379713 25 O 3.166207 3.340103 3.776618 4.552742 4.930040 26 H 3.103406 2.591009 3.564749 3.980035 3.604128 6 7 8 9 10 6 C 0.000000 7 O 1.424215 0.000000 8 H 1.953039 0.968317 0.000000 9 H 1.102186 2.088720 2.232824 0.000000 10 H 1.093537 2.023211 2.805526 1.772709 0.000000 11 H 2.191323 2.612727 2.626141 2.714903 3.049757 12 H 2.756247 4.121282 4.574444 2.922474 2.688563 13 H 4.678710 5.814803 6.149719 4.986641 4.809698 14 H 4.135243 4.617728 4.628677 4.622655 4.796254 15 H 6.350380 7.137037 7.400955 6.868148 6.600362 16 H 6.369150 6.832182 6.974513 6.980667 6.797823 17 H 6.455370 7.149890 7.178455 6.808421 6.973317 18 C 4.104536 4.371609 4.803653 5.023515 4.318548 19 C 4.952062 5.434922 6.000282 5.852893 4.894973 20 O 4.487075 5.112196 5.837634 5.385672 4.138966 21 C 3.312033 3.814272 4.610846 4.298679 2.914552 22 O 3.266730 3.776349 4.689494 4.186248 2.513007 23 C 2.934243 3.145227 3.741749 3.960460 3.041740 24 H 2.711050 2.428897 3.008726 3.771701 2.940521 25 O 6.120360 6.620048 7.150129 6.982593 6.067129 26 H 4.770468 4.827043 5.100476 5.651738 5.141905 11 12 13 14 15 11 H 0.000000 12 H 3.075366 0.000000 13 H 3.797584 2.417693 0.000000 14 H 2.072091 3.806327 3.071324 0.000000 15 H 4.818958 4.712426 2.498226 3.098305 0.000000 16 H 4.484456 5.463626 3.705514 2.524885 1.765185 17 H 4.577355 5.160633 3.174182 2.602365 1.778490 18 C 2.859277 4.019921 3.645965 2.418920 3.513303 19 C 4.039620 4.180201 3.427478 3.400754 3.120620 20 O 4.228183 3.598679 3.493660 4.170975 4.025594 21 C 3.472760 3.208399 3.931947 4.078780 4.875716 22 O 4.127128 3.396038 4.663636 5.093537 5.937500 23 C 2.370349 3.462961 3.979190 3.006864 4.597723 24 H 2.405112 4.080803 4.913471 3.512706 5.552895 25 O 5.058656 5.083722 3.830038 4.022514 2.799526 26 H 3.191345 4.914623 4.328948 2.383547 3.684484 16 17 18 19 20 16 H 0.000000 17 H 1.767453 0.000000 18 C 3.039001 4.118348 0.000000 19 C 3.206992 4.322063 1.471106 0.000000 20 O 4.468431 5.296321 2.318570 1.406030 0.000000 21 C 5.069422 5.811165 2.316162 2.280121 1.391544 22 O 6.248723 6.883007 3.494823 3.418423 2.268249 23 C 4.331722 5.138054 1.399346 2.322412 2.329345 24 H 5.076839 5.889374 2.223324 3.318003 3.304097 25 O 2.982166 4.241229 2.438765 1.203070 2.276796 26 H 2.674872 3.985005 1.081655 2.224005 3.319578 21 22 23 24 25 21 C 0.000000 22 O 1.203601 0.000000 23 C 1.488263 2.446329 0.000000 24 H 2.229072 2.827711 1.083274 0.000000 25 O 3.411467 4.479679 3.499852 4.457990 0.000000 26 H 3.340208 4.490123 2.219517 2.691326 2.825241 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 -2.915562 -1.804076 -0.217288 2 6 0 -1.424401 -1.654352 -0.104468 3 6 0 -0.783430 -1.469988 1.117377 4 6 0 0.586315 -1.208881 1.232579 5 6 0 1.416263 -1.076673 0.116668 6 6 0 2.882592 -0.719696 0.230050 7 8 0 3.473046 -0.452231 -1.038104 8 1 0 3.683548 -1.301158 -1.453616 9 1 0 3.421816 -1.526724 0.752312 10 1 0 2.999659 0.193657 0.819883 11 1 0 1.175442 -1.666022 -0.765943 12 1 0 0.965544 -0.891670 2.202928 13 1 0 -1.401478 -1.342386 2.004686 14 1 0 -0.850257 -2.070951 -0.927613 15 1 0 -3.437711 -1.240902 0.560875 16 1 0 -3.284189 -1.450678 -1.185064 17 1 0 -3.196032 -2.863300 -0.126470 18 6 0 -0.824809 0.334528 -1.180980 19 6 0 -1.661619 1.173104 -0.308804 20 8 0 -0.806793 1.805598 0.611057 21 6 0 0.514065 1.595391 0.226944 22 8 0 1.428497 2.154424 0.774622 23 6 0 0.515615 0.607464 -0.886126 24 1 0 1.347386 0.590620 -1.579924 25 8 0 -2.849837 1.360615 -0.289922 26 1 0 -1.213211 -0.038663 -2.118984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0275468 0.5803941 0.4496548 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 929.7785907057 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-13362/556231/Gau-23586.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000988 0.000126 0.002154 Ang= -0.27 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) = -689.098704065 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 -0.000021555 -0.000033959 0.000162788 2 6 0.000325466 0.000596307 -0.000404710 3 6 -0.000230385 -0.000121075 -0.000335068 4 6 0.000097887 0.000557396 0.000100284 5 6 -0.000289832 -0.000368341 -0.000213134 6 6 0.000513434 -0.000953248 -0.000060197 7 8 0.000355718 0.000356063 0.000694327 8 1 -0.000914236 0.000517167 -0.000431838 9 1 0.000066037 -0.000176593 0.000112876 10 1 0.000318495 -0.000188644 -0.000119298 11 1 -0.000217137 -0.000019110 0.000120691 12 1 -0.000050951 -0.000038064 0.000016060 13 1 -0.000073453 -0.000181059 -0.000018687 14 1 0.000094250 -0.000102460 0.000170385 15 1 0.000023688 0.000050071 -0.000032525 16 1 0.000011211 -0.000007473 -0.000009055 17 1 -0.000031567 0.000019520 -0.000021586 18 6 0.000143859 -0.000787461 0.000437096 19 6 0.000031239 0.000847323 -0.000122038 20 8 0.000166395 -0.000156078 0.000271651 21 6 -0.000198703 -0.000715313 0.000188087 22 8 -0.000053831 0.000264217 -0.000170548 23 6 -0.000046711 0.000966997 -0.000131806 24 1 -0.000028668 0.000141751 -0.000149323 25 8 0.000093653 -0.000181505 -0.000021221 26 1 -0.000084305 -0.000286428 -0.000033211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966997 RMS 0.000330096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845750 RMS 0.000172257 Search for a saddle point. Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01383 -0.00056 0.00481 0.01094 0.01354 Eigenvalues --- 0.01519 0.01695 0.01938 0.02115 0.02205 Eigenvalues --- 0.03233 0.03459 0.03583 0.03724 0.04074 Eigenvalues --- 0.04386 0.04702 0.04906 0.05323 0.05564 Eigenvalues --- 0.06303 0.06308 0.06351 0.06574 0.06722 Eigenvalues --- 0.07322 0.07899 0.07927 0.09138 0.11098 Eigenvalues --- 0.12473 0.12505 0.12652 0.14376 0.15738 Eigenvalues --- 0.15840 0.15936 0.15986 0.16004 0.16055 Eigenvalues --- 0.16357 0.17797 0.20277 0.21803 0.23134 Eigenvalues --- 0.25020 0.25049 0.32308 0.33720 0.34739 Eigenvalues --- 0.34813 0.34815 0.34821 0.34833 0.34999 Eigenvalues --- 0.35139 0.35180 0.35182 0.35438 0.35605 Eigenvalues --- 0.35737 0.35742 0.35971 0.37572 0.40314 Eigenvalues --- 0.40875 0.44224 0.44351 0.45252 0.47057 Eigenvalues --- 1.03539 1.03550 Eigenvectors required to have negative eigenvalues: R7 R14 D61 D4 D7 1 0.47800 0.44473 -0.20281 -0.18761 -0.18465 D1 D12 D69 D30 D67 1 -0.17560 -0.17159 0.17090 0.17071 -0.16767 RFO step: Lambda0=3.330264756D-07 Lambda=-6.35190348D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.892 Iteration 1 RMS(Cart)= 0.06621672 RMS(Int)= 0.00406049 Iteration 2 RMS(Cart)= 0.00443719 RMS(Int)= 0.00050539 Iteration 3 RMS(Cart)= 0.00003418 RMS(Int)= 0.00050483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84007 -0.00010 0.00000 -0.00539 -0.00539 2.83468 R2 2.06607 -0.00000 0.00000 -0.00019 -0.00019 2.06588 R3 2.06782 -0.00000 0.00000 -0.00028 -0.00028 2.06754 R4 2.07772 0.00002 0.00000 0.00115 0.00115 2.07887 R5 2.63055 -0.00026 0.00000 -0.00968 -0.00949 2.62105 R6 2.05343 -0.00007 0.00000 -0.00195 -0.00195 2.05148 R7 4.42133 0.00038 0.00000 0.19403 0.19405 4.61538 R8 2.64403 0.00026 0.00000 0.00342 0.00371 2.64775 R9 2.05762 -0.00001 0.00000 0.00011 0.00011 2.05772 R10 2.63991 0.00007 0.00000 0.00827 0.00839 2.64830 R11 2.05799 -0.00002 0.00000 -0.00054 -0.00054 2.05746 R12 2.85993 0.00020 0.00000 0.00462 0.00462 2.86455 R13 2.05653 0.00010 0.00000 0.00345 0.00345 2.05998 R14 4.07633 -0.00041 0.00000 -0.17653 -0.17676 3.89957 R15 2.69138 0.00054 0.00000 0.00541 0.00541 2.69679 R16 2.08283 -0.00007 0.00000 -0.00040 -0.00040 2.08243 R17 2.06649 0.00027 0.00000 0.00206 0.00206 2.06854 R18 1.82985 0.00085 0.00000 0.01544 0.01544 1.84529 R19 2.77999 -0.00012 0.00000 -0.01380 -0.01364 2.76635 R20 2.64438 -0.00021 0.00000 -0.00095 -0.00064 2.64374 R21 2.04403 0.00000 0.00000 -0.00054 -0.00054 2.04349 R22 2.65701 0.00024 0.00000 0.01391 0.01340 2.67041 R23 2.27347 0.00009 0.00000 0.00129 0.00129 2.27477 R24 2.62964 -0.00014 0.00000 -0.01174 -0.01223 2.61740 R25 2.27448 -0.00026 0.00000 -0.00178 -0.00178 2.27270 R26 2.81241 0.00012 0.00000 0.01475 0.01495 2.82736 R27 2.04709 -0.00005 0.00000 0.00108 0.00108 2.04817 A1 1.94884 0.00005 0.00000 0.00209 0.00209 1.95094 A2 1.94815 0.00001 0.00000 -0.00198 -0.00198 1.94617 A3 1.92077 0.00000 0.00000 0.00070 0.00070 1.92147 A4 1.87784 -0.00001 0.00000 0.00175 0.00175 1.87959 A5 1.89191 -0.00003 0.00000 -0.00147 -0.00147 1.89044 A6 1.87366 -0.00002 0.00000 -0.00121 -0.00121 1.87245 A7 2.13643 0.00002 0.00000 0.00767 0.00676 2.14318 A8 2.01439 0.00003 0.00000 0.01072 0.00993 2.02432 A9 1.88012 0.00015 0.00000 0.00267 0.00287 1.88299 A10 2.06280 -0.00002 0.00000 0.01271 0.01088 2.07368 A11 1.74495 -0.00020 0.00000 -0.03686 -0.03670 1.70825 A12 1.41208 -0.00002 0.00000 -0.04371 -0.04345 1.36864 A13 2.15049 0.00010 0.00000 0.00894 0.00961 2.16009 A14 2.05945 -0.00010 0.00000 -0.00530 -0.00566 2.05379 A15 2.05637 -0.00001 0.00000 -0.00376 -0.00409 2.05228 A16 2.13353 0.00003 0.00000 0.00534 0.00576 2.13929 A17 2.05853 0.00002 0.00000 -0.00423 -0.00473 2.05379 A18 2.06837 -0.00007 0.00000 -0.00729 -0.00763 2.06074 A19 2.13898 -0.00013 0.00000 -0.02679 -0.02771 2.11126 A20 2.05458 -0.00001 0.00000 -0.01508 -0.01664 2.03794 A21 1.76928 -0.00001 0.00000 0.01959 0.01981 1.78909 A22 1.98548 0.00010 0.00000 0.00205 0.00039 1.98587 A23 1.82886 0.00007 0.00000 0.01483 0.01552 1.84438 A24 1.52417 0.00003 0.00000 0.05319 0.05298 1.57715 A25 1.95981 -0.00002 0.00000 0.00918 0.00909 1.96890 A26 1.91431 -0.00005 0.00000 -0.01192 -0.01194 1.90238 A27 1.91893 -0.00004 0.00000 0.00247 0.00233 1.92126 A28 1.93542 -0.00017 0.00000 -0.01528 -0.01528 1.92015 A29 1.85359 0.00035 0.00000 0.01521 0.01511 1.86870 A30 1.87927 -0.00006 0.00000 0.00105 0.00109 1.88036 A31 1.88343 0.00079 0.00000 0.01863 0.01863 1.90207 A32 1.63685 -0.00016 0.00000 -0.04122 -0.04095 1.59589 A33 1.89055 0.00003 0.00000 -0.03188 -0.03245 1.85810 A34 1.58449 0.00005 0.00000 -0.00876 -0.00807 1.57643 A35 1.88470 0.00008 0.00000 0.01181 0.01106 1.89576 A36 2.10197 0.00000 0.00000 0.01568 0.01425 2.11622 A37 2.20679 -0.00005 0.00000 0.00855 0.00705 2.21385 A38 1.87388 0.00002 0.00000 -0.00114 -0.00099 1.87289 A39 2.29156 0.00018 0.00000 0.00997 0.00976 2.30132 A40 2.11775 -0.00021 0.00000 -0.00882 -0.00902 2.10873 A41 1.90556 -0.00013 0.00000 0.00071 0.00031 1.90587 A42 2.12397 0.00009 0.00000 0.00778 0.00756 2.13153 A43 1.88358 0.00008 0.00000 0.00330 0.00355 1.88713 A44 2.27555 -0.00017 0.00000 -0.01132 -0.01152 2.26403 A45 1.92370 0.00015 0.00000 0.03011 0.02915 1.95285 A46 1.74266 -0.00010 0.00000 0.02900 0.02925 1.77191 A47 1.53580 0.00002 0.00000 0.02790 0.02900 1.56479 A48 1.86091 -0.00004 0.00000 -0.00934 -0.00978 1.85114 A49 2.21120 0.00004 0.00000 -0.01339 -0.01546 2.19573 A50 2.08303 -0.00004 0.00000 -0.02471 -0.02660 2.05643 D1 0.54524 -0.00010 0.00000 -0.00448 -0.00456 0.54068 D2 -2.99613 -0.00003 0.00000 0.08370 0.08371 -2.91242 D3 -1.45718 0.00003 0.00000 0.03802 0.03808 -1.41910 D4 2.64800 -0.00007 0.00000 -0.00216 -0.00224 2.64576 D5 -0.89337 -0.00000 0.00000 0.08602 0.08603 -0.80734 D6 0.64558 0.00005 0.00000 0.04034 0.04040 0.68598 D7 -1.55666 -0.00009 0.00000 -0.00448 -0.00455 -1.56121 D8 1.18516 -0.00002 0.00000 0.08371 0.08372 1.26888 D9 2.72411 0.00004 0.00000 0.03802 0.03809 2.76219 D10 -3.03783 0.00001 0.00000 0.04453 0.04478 -2.99305 D11 -0.09714 -0.00004 0.00000 0.04328 0.04333 -0.05380 D12 0.51402 -0.00008 0.00000 -0.04549 -0.04562 0.46841 D13 -2.82847 -0.00013 0.00000 -0.04674 -0.04707 -2.87553 D14 -0.96889 0.00005 0.00000 0.02204 0.02237 -0.94651 D15 1.97181 0.00000 0.00000 0.02079 0.02092 1.99274 D16 1.03751 0.00006 0.00000 -0.04876 -0.04921 0.98829 D17 2.96360 0.00009 0.00000 -0.05785 -0.05713 2.90647 D18 -1.06686 0.00006 0.00000 -0.06148 -0.06144 -1.12830 D19 -1.21165 0.00008 0.00000 -0.03856 -0.03860 -1.25025 D20 0.71444 0.00011 0.00000 -0.04765 -0.04652 0.66793 D21 2.96717 0.00008 0.00000 -0.05128 -0.05082 2.91634 D22 3.02545 0.00008 0.00000 -0.04977 -0.05068 2.97477 D23 -1.33164 0.00011 0.00000 -0.05886 -0.05860 -1.39024 D24 0.92108 0.00008 0.00000 -0.06249 -0.06290 0.85818 D25 0.03085 0.00007 0.00000 0.03909 0.03887 0.06972 D26 2.94130 -0.00002 0.00000 0.00719 0.00682 2.94813 D27 -2.91018 0.00013 0.00000 0.04052 0.04049 -2.86968 D28 0.00028 0.00004 0.00000 0.00861 0.00844 0.00872 D29 3.08174 -0.00003 0.00000 0.03896 0.03834 3.12008 D30 -0.56439 -0.00007 0.00000 -0.05021 -0.04993 -0.61431 D31 1.05840 -0.00004 0.00000 0.01816 0.01754 1.07594 D32 0.17253 0.00005 0.00000 0.07064 0.07014 0.24267 D33 2.80960 0.00001 0.00000 -0.01853 -0.01813 2.79146 D34 -1.85080 0.00004 0.00000 0.04984 0.04933 -1.80147 D35 -2.99258 -0.00035 0.00000 0.06559 0.06567 -2.92692 D36 1.13032 -0.00008 0.00000 0.08757 0.08766 1.21798 D37 -0.93298 0.00004 0.00000 0.09201 0.09212 -0.84086 D38 0.63553 -0.00029 0.00000 0.15567 0.15568 0.79120 D39 -1.52475 -0.00002 0.00000 0.17765 0.17767 -1.34708 D40 2.69513 0.00010 0.00000 0.18209 0.18213 2.87726 D41 -0.99883 -0.00039 0.00000 0.08812 0.08799 -0.91084 D42 3.12407 -0.00011 0.00000 0.11010 0.10999 -3.04912 D43 1.06077 0.00001 0.00000 0.11454 0.11444 1.17522 D44 -1.01244 0.00020 0.00000 -0.04775 -0.04838 -1.06083 D45 0.94096 0.00016 0.00000 -0.03455 -0.03445 0.90651 D46 3.02577 0.00011 0.00000 -0.05298 -0.05332 2.97245 D47 3.03023 0.00032 0.00000 -0.03398 -0.03429 2.99594 D48 -1.29955 0.00028 0.00000 -0.02078 -0.02036 -1.31991 D49 0.78526 0.00023 0.00000 -0.03921 -0.03923 0.74603 D50 1.04264 0.00020 0.00000 -0.05133 -0.05163 0.99101 D51 2.99604 0.00016 0.00000 -0.03813 -0.03769 2.95834 D52 -1.20233 0.00011 0.00000 -0.05656 -0.05657 -1.25890 D53 -1.40539 0.00049 0.00000 0.14626 0.14632 -1.25906 D54 0.74307 0.00027 0.00000 0.12612 0.12616 0.86923 D55 2.77988 0.00032 0.00000 0.12817 0.12806 2.90794 D56 1.80120 0.00015 0.00000 -0.00006 -0.00057 1.80063 D57 -1.34012 -0.00001 0.00000 -0.02472 -0.02511 -1.36524 D58 -0.13003 0.00016 0.00000 0.04707 0.04723 -0.08280 D59 3.01183 0.00001 0.00000 0.02241 0.02269 3.03452 D60 -2.85638 0.00011 0.00000 -0.03312 -0.03355 -2.88994 D61 0.28548 -0.00005 0.00000 -0.05778 -0.05810 0.22738 D62 0.16147 -0.00013 0.00000 0.05361 0.05367 0.21514 D63 -1.71418 -0.00006 0.00000 0.01187 0.01191 -1.70227 D64 1.96224 0.00004 0.00000 0.10991 0.10944 2.07169 D65 1.91385 -0.00027 0.00000 -0.00049 -0.00041 1.91344 D66 0.03820 -0.00020 0.00000 -0.04223 -0.04217 -0.00397 D67 -2.56856 -0.00009 0.00000 0.05581 0.05536 -2.51320 D68 -1.67485 -0.00019 0.00000 0.08812 0.08842 -1.58643 D69 2.73269 -0.00012 0.00000 0.04638 0.04665 2.77934 D70 0.12593 -0.00002 0.00000 0.14442 0.14418 0.27011 D71 0.17446 -0.00006 0.00000 -0.03187 -0.03197 0.14248 D72 -2.96737 0.00007 0.00000 -0.01017 -0.01069 -2.97806 D73 3.00298 0.00010 0.00000 0.02342 0.02393 3.02691 D74 -0.15149 -0.00006 0.00000 0.00569 0.00589 -0.14559 D75 -1.93429 0.00007 0.00000 -0.01739 -0.01692 -1.95121 D76 0.06764 0.00018 0.00000 0.02433 0.02392 0.09157 D77 2.72121 0.00012 0.00000 -0.06145 -0.06088 2.66033 D78 1.19292 -0.00011 0.00000 -0.03699 -0.03657 1.15635 D79 -3.08833 0.00000 0.00000 0.00473 0.00427 -3.08406 D80 -0.43477 -0.00006 0.00000 -0.08104 -0.08053 -0.51530 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.357505 0.001800 NO RMS Displacement 0.067050 0.001200 NO Predicted change in Energy=-2.917312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212041 -0.080673 -0.082265 2 6 0 0.133604 0.090476 1.405919 3 6 0 1.236142 -0.043645 2.236700 4 6 0 1.159766 -0.058960 3.635660 5 6 0 -0.059706 -0.020560 4.325147 6 6 0 -0.101152 -0.066728 5.839732 7 8 0 -1.413356 -0.298768 6.350450 8 1 0 -1.951013 0.506223 6.222218 9 1 0 0.296804 0.880343 6.238530 10 1 0 0.535178 -0.877436 6.208570 11 1 0 -0.855779 0.577667 3.881639 12 1 0 2.051381 -0.351900 4.187571 13 1 0 2.181120 -0.333832 1.780068 14 1 0 -0.742501 0.611625 1.779238 15 1 0 0.983509 -0.800746 -0.367662 16 1 0 -0.738441 -0.430004 -0.496504 17 1 0 0.443390 0.882033 -0.561720 18 6 0 -1.189166 -1.755508 2.304645 19 6 0 -0.288711 -2.741471 1.704622 20 8 0 0.531415 -3.246104 2.738859 21 6 0 0.071333 -2.773276 3.956717 22 8 0 0.528124 -3.150785 5.003246 23 6 0 -0.987429 -1.750579 3.689021 24 1 0 -1.754702 -1.607917 4.441124 25 8 0 -0.182267 -3.151011 0.577691 26 1 0 -2.061039 -1.396601 1.775136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500045 0.000000 3 C 2.535302 1.387002 0.000000 4 C 3.836876 2.459082 1.401127 0.000000 5 C 4.416191 2.927728 2.457919 1.401421 0.000000 6 C 5.930290 4.442806 3.843270 2.539273 1.515855 7 O 6.638472 5.195477 4.899782 3.748140 2.451861 8 H 6.691020 5.264523 5.132705 4.084930 2.730095 9 H 6.393996 4.899454 4.213164 2.898607 2.144705 10 H 6.349319 4.915645 4.118532 2.771260 2.152999 11 H 4.157666 2.710244 2.732761 2.127961 1.090094 12 H 4.657063 3.407514 2.136711 1.088759 2.141355 13 H 2.722066 2.124228 1.088901 2.135870 3.405418 14 H 2.203547 1.085598 2.133935 2.741278 2.710631 15 H 1.093215 2.159214 2.723918 4.075280 4.870262 16 H 1.094094 2.156520 3.393915 4.562417 4.886374 17 H 1.100092 2.143393 3.052293 4.360809 4.994922 18 C 3.235088 2.442352 2.969379 3.188630 2.892777 19 C 3.244004 2.878801 3.144288 3.608720 3.784568 20 O 4.252140 3.614934 3.317310 3.370010 3.642784 21 C 4.856262 3.835560 3.430178 2.941985 2.780352 22 O 5.948774 4.858207 4.220116 3.439280 3.256329 23 C 4.295336 3.139865 3.157075 2.734020 2.063563 24 H 5.163487 3.957614 4.031324 3.397376 2.325116 25 O 3.165121 3.360501 3.797356 4.551154 4.884483 26 H 3.216908 2.676598 3.593735 3.952773 3.521559 6 7 8 9 10 6 C 0.000000 7 O 1.427079 0.000000 8 H 1.973969 0.976488 0.000000 9 H 1.101977 2.080259 2.278797 0.000000 10 H 1.094625 2.037590 2.845320 1.774122 0.000000 11 H 2.195184 2.678443 2.585140 2.641021 3.076799 12 H 2.728435 4.084761 4.571139 2.967051 2.580600 13 H 4.664867 5.814627 6.124778 4.990265 4.755656 14 H 4.166426 4.709018 4.605614 4.586682 4.844456 15 H 6.344054 7.150523 7.331174 6.851233 6.591943 16 H 6.378558 6.881390 6.891159 6.938979 6.839614 17 H 6.494249 7.253957 7.203902 6.801830 6.995783 18 C 4.066029 4.305914 4.587289 4.962990 4.357178 19 C 4.928343 5.367993 5.806844 5.832383 4.943578 20 O 4.485977 5.050992 5.690009 5.415746 4.201130 21 C 3.301651 3.749327 4.469618 4.313518 2.979967 22 O 3.256855 3.703824 4.583200 4.222491 2.573125 23 C 2.871654 3.061434 3.526859 3.882139 3.070641 24 H 2.658119 2.340068 2.771357 3.691989 2.983458 25 O 6.099873 6.555579 6.954459 6.966090 6.114790 26 H 4.704323 4.749550 4.838324 5.537669 5.163836 11 12 13 14 15 11 H 0.000000 12 H 3.067453 0.000000 13 H 3.803970 2.411064 0.000000 14 H 2.105725 3.812378 3.072694 0.000000 15 H 4.831104 4.700209 2.503004 3.095655 0.000000 16 H 4.494142 5.452501 3.703494 2.502800 1.766115 17 H 4.639388 5.163719 3.159430 2.638094 1.777957 18 C 2.835800 4.002084 3.695290 2.465539 3.573977 19 C 4.009694 4.165467 3.449997 3.384486 3.111160 20 O 4.225101 3.575679 3.481686 4.174423 3.979276 21 C 3.477641 3.136391 3.891001 4.106250 4.839752 22 O 4.132135 3.289285 4.588736 5.115119 5.880197 23 C 2.339906 3.382191 3.961183 3.047502 4.609063 24 H 2.428551 4.015985 4.918862 3.610617 5.592294 25 O 5.027199 5.084824 3.868824 3.989361 2.788632 26 H 3.128536 4.880905 4.373261 2.402401 3.770398 16 17 18 19 20 16 H 0.000000 17 H 1.767037 0.000000 18 C 3.131542 4.223495 0.000000 19 C 3.223367 4.336134 1.463889 0.000000 20 O 4.473313 5.286122 2.317503 1.413120 0.000000 21 C 5.096846 5.823743 2.313882 2.280915 1.385071 22 O 6.265308 6.873110 3.489746 3.422817 2.266394 23 C 4.395968 5.200643 1.399007 2.325492 2.333729 24 H 5.176914 6.004990 2.214985 3.304924 3.287506 25 O 2.977768 4.237351 2.437958 1.203755 2.277944 26 H 2.800701 4.114029 1.081368 2.225937 3.327197 21 22 23 24 25 21 C 0.000000 22 O 1.202661 0.000000 23 C 1.496177 2.446357 0.000000 24 H 2.219710 2.812067 1.083845 0.000000 25 O 3.409518 4.482208 3.505691 4.447449 0.000000 26 H 3.346869 4.494621 2.222812 2.691837 2.835774 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 -2.987550 -1.732691 -0.184698 2 6 0 -1.491737 -1.663680 -0.095712 3 6 0 -0.818252 -1.476653 1.102292 4 6 0 0.559473 -1.237970 1.192073 5 6 0 1.373978 -1.085389 0.061905 6 6 0 2.856289 -0.800622 0.201481 7 8 0 3.461483 -0.403164 -1.028284 8 1 0 3.525041 -1.179929 -1.616609 9 1 0 3.358500 -1.698620 0.596113 10 1 0 3.017072 0.012642 0.916292 11 1 0 1.122668 -1.690088 -0.809581 12 1 0 0.956456 -0.923663 2.155926 13 1 0 -1.415669 -1.326137 2.000146 14 1 0 -0.945876 -2.059470 -0.946540 15 1 0 -3.468247 -1.120053 0.582585 16 1 0 -3.347729 -1.388614 -1.158826 17 1 0 -3.326041 -2.771901 -0.059524 18 6 0 -0.767691 0.385456 -1.210110 19 6 0 -1.614205 1.202228 -0.338749 20 8 0 -0.770937 1.805293 0.621522 21 6 0 0.550229 1.560730 0.285173 22 8 0 1.465603 2.065108 0.880225 23 6 0 0.568907 0.583037 -0.847219 24 1 0 1.412819 0.611958 -1.526700 25 8 0 -2.797591 1.422626 -0.345572 26 1 0 -1.134101 0.008302 -2.155019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0333238 0.5805924 0.4525857 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 930.8988956503 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-13362/556231/Gau-23586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.009587 0.001236 0.010214 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) = -689.098013548 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 -0.000211286 0.000869580 -0.000345506 2 6 -0.002053265 -0.002330245 0.000385518 3 6 0.001359278 -0.000260894 0.002393550 4 6 0.001674889 -0.000195129 -0.002762095 5 6 -0.000622463 0.000061485 -0.000641788 6 6 -0.002704120 0.003348787 0.000255817 7 8 -0.001927668 0.002201549 -0.000182922 8 1 0.005521305 -0.004247983 0.000283311 9 1 0.001048035 -0.000152106 0.000042825 10 1 -0.002798554 -0.000321107 0.000159633 11 1 -0.000582766 -0.000419469 0.000554612 12 1 0.000303476 0.000325048 -0.000044538 13 1 0.000312574 0.000411730 0.000170277 14 1 0.000080174 0.000814293 0.000227062 15 1 0.000134017 0.000004627 0.000097310 16 1 0.000073602 -0.000157632 0.000065155 17 1 -0.000102737 -0.000009480 -0.000024838 18 6 0.001176401 0.002045398 -0.002654141 19 6 -0.001586519 -0.001725928 0.000088976 20 8 0.000247895 0.000442305 0.000152653 21 6 0.000782745 0.001123162 -0.000112824 22 8 0.000203556 -0.001092476 0.000610440 23 6 0.000039817 -0.001323946 0.002012678 24 1 -0.000472954 0.000727226 0.000056913 25 8 0.000198136 0.000689269 -0.000403676 26 1 -0.000093567 -0.000828064 -0.000384399 ------------------------------------------------------------------- Cartesian Forces: Max 0.005521305 RMS 0.001370955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006578977 RMS 0.000833477 Search for a saddle point. Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01392 0.00222 0.00513 0.01100 0.01358 Eigenvalues --- 0.01518 0.01700 0.01942 0.02115 0.02205 Eigenvalues --- 0.03231 0.03457 0.03577 0.03722 0.04076 Eigenvalues --- 0.04382 0.04696 0.04904 0.05355 0.05560 Eigenvalues --- 0.06298 0.06307 0.06328 0.06555 0.06726 Eigenvalues --- 0.07299 0.07884 0.07911 0.09107 0.11054 Eigenvalues --- 0.12458 0.12480 0.12661 0.14388 0.15690 Eigenvalues --- 0.15829 0.15894 0.15983 0.16001 0.16066 Eigenvalues --- 0.16339 0.17796 0.20247 0.21837 0.23102 Eigenvalues --- 0.25015 0.25036 0.32306 0.33731 0.34767 Eigenvalues --- 0.34813 0.34815 0.34822 0.34850 0.35016 Eigenvalues --- 0.35140 0.35180 0.35182 0.35468 0.35657 Eigenvalues --- 0.35737 0.35752 0.36000 0.37561 0.40295 Eigenvalues --- 0.40819 0.44242 0.44342 0.45336 0.47047 Eigenvalues --- 1.03539 1.03553 Eigenvectors required to have negative eigenvalues: R14 R7 D61 D4 D7 1 -0.46522 -0.45102 0.19473 0.18732 0.18418 D1 D30 D67 D12 D69 1 0.17517 -0.17487 0.17478 0.16568 -0.16434 RFO step: Lambda0=4.456919907D-05 Lambda=-1.19272429D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04493781 RMS(Int)= 0.00166325 Iteration 2 RMS(Cart)= 0.00183418 RMS(Int)= 0.00020889 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00020888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83468 0.00012 0.00000 0.00341 0.00341 2.83808 R2 2.06588 0.00007 0.00000 0.00019 0.00019 2.06607 R3 2.06754 -0.00004 0.00000 0.00016 0.00016 2.06770 R4 2.07887 -0.00002 0.00000 -0.00073 -0.00073 2.07815 R5 2.62105 0.00164 0.00000 0.00634 0.00642 2.62748 R6 2.05148 0.00040 0.00000 0.00138 0.00138 2.05286 R7 4.61538 -0.00089 0.00000 -0.11701 -0.11698 4.49840 R8 2.64775 -0.00217 0.00000 -0.00306 -0.00294 2.64481 R9 2.05772 0.00009 0.00000 -0.00004 -0.00004 2.05769 R10 2.64830 0.00193 0.00000 -0.00450 -0.00445 2.64385 R11 2.05746 0.00014 0.00000 0.00037 0.00037 2.05782 R12 2.86455 0.00056 0.00000 -0.00251 -0.00251 2.86204 R13 2.05998 -0.00003 0.00000 -0.00236 -0.00236 2.05762 R14 3.89957 0.00030 0.00000 0.12157 0.12145 4.02102 R15 2.69679 -0.00294 0.00000 -0.00485 -0.00485 2.69193 R16 2.08243 0.00026 0.00000 0.00041 0.00041 2.08284 R17 2.06854 -0.00133 0.00000 -0.00215 -0.00215 2.06640 R18 1.84529 -0.00658 0.00000 -0.01497 -0.01497 1.83033 R19 2.76635 -0.00039 0.00000 0.00826 0.00830 2.77465 R20 2.64374 0.00192 0.00000 0.00087 0.00099 2.64473 R21 2.04349 -0.00001 0.00000 0.00028 0.00028 2.04377 R22 2.67041 0.00053 0.00000 -0.00804 -0.00827 2.66214 R23 2.27477 0.00016 0.00000 -0.00067 -0.00067 2.27409 R24 2.61740 0.00040 0.00000 0.00842 0.00823 2.62564 R25 2.27270 0.00095 0.00000 0.00138 0.00138 2.27409 R26 2.82736 0.00062 0.00000 -0.00922 -0.00912 2.81825 R27 2.04817 0.00047 0.00000 -0.00040 -0.00040 2.04777 A1 1.95094 -0.00019 0.00000 -0.00166 -0.00166 1.94928 A2 1.94617 -0.00002 0.00000 0.00125 0.00125 1.94742 A3 1.92147 0.00010 0.00000 -0.00020 -0.00020 1.92128 A4 1.87959 0.00006 0.00000 -0.00119 -0.00119 1.87840 A5 1.89044 0.00005 0.00000 0.00110 0.00110 1.89154 A6 1.87245 0.00002 0.00000 0.00078 0.00078 1.87323 A7 2.14318 -0.00020 0.00000 -0.00338 -0.00374 2.13944 A8 2.02432 -0.00001 0.00000 -0.00602 -0.00633 2.01799 A9 1.88299 -0.00019 0.00000 -0.00169 -0.00165 1.88134 A10 2.07368 0.00007 0.00000 -0.00576 -0.00649 2.06719 A11 1.70825 0.00062 0.00000 0.02370 0.02376 1.73201 A12 1.36864 0.00005 0.00000 0.02611 0.02622 1.39486 A13 2.16009 -0.00023 0.00000 -0.00724 -0.00697 2.15312 A14 2.05379 0.00038 0.00000 0.00469 0.00454 2.05832 A15 2.05228 -0.00011 0.00000 0.00318 0.00305 2.05533 A16 2.13929 -0.00013 0.00000 -0.00438 -0.00423 2.13506 A17 2.05379 -0.00013 0.00000 0.00356 0.00334 2.05714 A18 2.06074 0.00034 0.00000 0.00581 0.00566 2.06641 A19 2.11126 0.00013 0.00000 0.01910 0.01869 2.12996 A20 2.03794 0.00023 0.00000 0.01221 0.01151 2.04945 A21 1.78909 0.00007 0.00000 -0.01399 -0.01386 1.77523 A22 1.98587 -0.00042 0.00000 0.00020 -0.00051 1.98536 A23 1.84438 -0.00006 0.00000 -0.00960 -0.00931 1.83507 A24 1.57715 0.00009 0.00000 -0.03473 -0.03480 1.54235 A25 1.96890 0.00136 0.00000 -0.00324 -0.00330 1.96560 A26 1.90238 -0.00017 0.00000 0.00864 0.00861 1.91099 A27 1.92126 0.00026 0.00000 -0.00220 -0.00226 1.91900 A28 1.92015 0.00013 0.00000 0.01052 0.01050 1.93065 A29 1.86870 -0.00191 0.00000 -0.01345 -0.01349 1.85521 A30 1.88036 0.00027 0.00000 -0.00050 -0.00048 1.87988 A31 1.90207 -0.00419 0.00000 -0.01803 -0.01803 1.88404 A32 1.59589 0.00044 0.00000 0.02573 0.02582 1.62172 A33 1.85810 -0.00040 0.00000 0.01974 0.01952 1.87762 A34 1.57643 0.00018 0.00000 0.00374 0.00398 1.58041 A35 1.89576 0.00009 0.00000 -0.00666 -0.00694 1.88882 A36 2.11622 -0.00032 0.00000 -0.00881 -0.00932 2.10691 A37 2.21385 0.00013 0.00000 -0.00196 -0.00251 2.21134 A38 1.87289 -0.00019 0.00000 0.00026 0.00026 1.87315 A39 2.30132 -0.00034 0.00000 -0.00641 -0.00647 2.29485 A40 2.10873 0.00054 0.00000 0.00649 0.00644 2.11516 A41 1.90587 0.00067 0.00000 0.00054 0.00036 1.90622 A42 2.13153 -0.00035 0.00000 -0.00509 -0.00519 2.12634 A43 1.88713 -0.00043 0.00000 -0.00311 -0.00299 1.88414 A44 2.26403 0.00079 0.00000 0.00858 0.00849 2.27252 A45 1.95285 -0.00024 0.00000 -0.01901 -0.01937 1.93347 A46 1.77191 0.00021 0.00000 -0.02035 -0.02022 1.75170 A47 1.56479 -0.00003 0.00000 -0.01986 -0.01937 1.54543 A48 1.85114 -0.00017 0.00000 0.00676 0.00649 1.85763 A49 2.19573 -0.00013 0.00000 0.01176 0.01085 2.20658 A50 2.05643 0.00038 0.00000 0.01935 0.01851 2.07494 D1 0.54068 0.00029 0.00000 0.00176 0.00172 0.54240 D2 -2.91242 -0.00021 0.00000 -0.05397 -0.05395 -2.96637 D3 -1.41910 -0.00024 0.00000 -0.02648 -0.02646 -1.44555 D4 2.64576 0.00022 0.00000 -0.00005 -0.00009 2.64567 D5 -0.80734 -0.00028 0.00000 -0.05577 -0.05576 -0.86310 D6 0.68598 -0.00032 0.00000 -0.02829 -0.02826 0.65772 D7 -1.56121 0.00029 0.00000 0.00159 0.00155 -1.55966 D8 1.26888 -0.00021 0.00000 -0.05413 -0.05412 1.21476 D9 2.76219 -0.00025 0.00000 -0.02665 -0.02662 2.73558 D10 -2.99305 -0.00043 0.00000 -0.03142 -0.03134 -3.02439 D11 -0.05380 -0.00016 0.00000 -0.02725 -0.02725 -0.08105 D12 0.46841 0.00011 0.00000 0.02583 0.02577 0.49417 D13 -2.87553 0.00038 0.00000 0.02999 0.02986 -2.84567 D14 -0.94651 -0.00029 0.00000 -0.01637 -0.01627 -0.96279 D15 1.99274 -0.00002 0.00000 -0.01221 -0.01218 1.98056 D16 0.98829 0.00001 0.00000 0.03222 0.03204 1.02034 D17 2.90647 0.00020 0.00000 0.03617 0.03645 2.94292 D18 -1.12830 0.00031 0.00000 0.04035 0.04036 -1.08794 D19 -1.25025 0.00000 0.00000 0.02446 0.02445 -1.22580 D20 0.66793 0.00019 0.00000 0.02842 0.02885 0.69678 D21 2.91634 0.00030 0.00000 0.03259 0.03276 2.94911 D22 2.97477 0.00003 0.00000 0.03286 0.03250 3.00727 D23 -1.39024 0.00021 0.00000 0.03681 0.03691 -1.35333 D24 0.85818 0.00033 0.00000 0.04099 0.04082 0.89900 D25 0.06972 -0.00019 0.00000 -0.02448 -0.02460 0.04513 D26 2.94813 0.00020 0.00000 -0.00161 -0.00177 2.94635 D27 -2.86968 -0.00051 0.00000 -0.02881 -0.02885 -2.89853 D28 0.00872 -0.00012 0.00000 -0.00594 -0.00603 0.00269 D29 3.12008 0.00023 0.00000 -0.02169 -0.02195 3.09813 D30 -0.61431 -0.00002 0.00000 0.03524 0.03538 -0.57893 D31 1.07594 0.00019 0.00000 -0.00889 -0.00915 1.06679 D32 0.24267 -0.00009 0.00000 -0.04431 -0.04454 0.19813 D33 2.79146 -0.00035 0.00000 0.01262 0.01279 2.80425 D34 -1.80147 -0.00014 0.00000 -0.03152 -0.03174 -1.83321 D35 -2.92692 0.00025 0.00000 -0.04861 -0.04860 -2.97551 D36 1.21798 -0.00072 0.00000 -0.06607 -0.06606 1.15193 D37 -0.84086 -0.00109 0.00000 -0.06933 -0.06930 -0.91016 D38 0.79120 0.00030 0.00000 -0.10752 -0.10750 0.68370 D39 -1.34708 -0.00067 0.00000 -0.12498 -0.12496 -1.47204 D40 2.87726 -0.00104 0.00000 -0.12823 -0.12821 2.74905 D41 -0.91084 0.00037 0.00000 -0.06321 -0.06325 -0.97409 D42 -3.04912 -0.00060 0.00000 -0.08067 -0.08071 -3.12984 D43 1.17522 -0.00098 0.00000 -0.08392 -0.08396 1.09126 D44 -1.06083 -0.00014 0.00000 0.02778 0.02752 -1.03330 D45 0.90651 -0.00031 0.00000 0.01753 0.01757 0.92408 D46 2.97245 0.00010 0.00000 0.03075 0.03061 3.00305 D47 2.99594 -0.00029 0.00000 0.01790 0.01778 3.01372 D48 -1.31991 -0.00047 0.00000 0.00765 0.00782 -1.31208 D49 0.74603 -0.00006 0.00000 0.02087 0.02086 0.76689 D50 0.99101 0.00013 0.00000 0.02985 0.02974 1.02075 D51 2.95834 -0.00005 0.00000 0.01960 0.01979 2.97813 D52 -1.25890 0.00036 0.00000 0.03282 0.03283 -1.22608 D53 -1.25906 -0.00057 0.00000 -0.07233 -0.07231 -1.33137 D54 0.86923 0.00026 0.00000 -0.05586 -0.05582 0.81341 D55 2.90794 -0.00043 0.00000 -0.05847 -0.05853 2.84940 D56 1.80063 -0.00056 0.00000 -0.00488 -0.00507 1.79556 D57 -1.36524 0.00007 0.00000 0.01258 0.01243 -1.35281 D58 -0.08280 -0.00030 0.00000 -0.03430 -0.03422 -0.11702 D59 3.03452 0.00033 0.00000 -0.01684 -0.01672 3.01780 D60 -2.88994 -0.00008 0.00000 0.01479 0.01460 -2.87534 D61 0.22738 0.00054 0.00000 0.03225 0.03210 0.25948 D62 0.21514 -0.00002 0.00000 -0.03214 -0.03207 0.18307 D63 -1.70227 -0.00007 0.00000 -0.00339 -0.00334 -1.70561 D64 2.07169 -0.00035 0.00000 -0.06877 -0.06892 2.00276 D65 1.91344 0.00035 0.00000 0.00157 0.00163 1.91507 D66 -0.00397 0.00030 0.00000 0.03033 0.03036 0.02639 D67 -2.51320 0.00002 0.00000 -0.03505 -0.03522 -2.54842 D68 -1.58643 0.00001 0.00000 -0.05278 -0.05267 -1.63910 D69 2.77934 -0.00004 0.00000 -0.02402 -0.02394 2.75540 D70 0.27011 -0.00032 0.00000 -0.08940 -0.08952 0.18059 D71 0.14248 0.00024 0.00000 0.02349 0.02345 0.16593 D72 -2.97806 -0.00029 0.00000 0.00855 0.00833 -2.96972 D73 3.02691 -0.00041 0.00000 -0.01680 -0.01659 3.01032 D74 -0.14559 -0.00003 0.00000 -0.00475 -0.00468 -0.15027 D75 -1.95121 0.00003 0.00000 0.01046 0.01063 -1.94058 D76 0.09157 -0.00021 0.00000 -0.01672 -0.01688 0.07468 D77 2.66033 -0.00015 0.00000 0.03971 0.03996 2.70029 D78 1.15635 0.00041 0.00000 0.02339 0.02353 1.17988 D79 -3.08406 0.00017 0.00000 -0.00380 -0.00398 -3.08804 D80 -0.51530 0.00023 0.00000 0.05264 0.05286 -0.46243 Item Value Threshold Converged? Maximum Force 0.006579 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.257313 0.001800 NO RMS Displacement 0.044674 0.001200 NO Predicted change in Energy=-6.831939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181061 -0.077110 -0.068405 2 6 0 0.111555 0.063614 1.425221 3 6 0 1.232277 -0.047146 2.240654 4 6 0 1.169195 -0.054705 3.638783 5 6 0 -0.044228 -0.003410 4.333301 6 6 0 -0.107964 -0.067634 5.845121 7 8 0 -1.438486 -0.217019 6.331563 8 1 0 -1.879804 0.642387 6.262399 9 1 0 0.362359 0.833308 6.271649 10 1 0 0.449836 -0.936370 6.205508 11 1 0 -0.855514 0.567120 3.883975 12 1 0 2.068642 -0.330145 4.187369 13 1 0 2.177604 -0.319826 1.774109 14 1 0 -0.755750 0.594642 1.807186 15 1 0 0.974330 -0.765122 -0.372883 16 1 0 -0.759932 -0.452826 -0.481436 17 1 0 0.374338 0.901537 -0.531277 18 6 0 -1.157700 -1.764551 2.269820 19 6 0 -0.245371 -2.760947 1.694752 20 8 0 0.556685 -3.250472 2.744341 21 6 0 0.058979 -2.785529 3.955384 22 8 0 0.491104 -3.172562 5.009723 23 6 0 -1.002427 -1.780211 3.660623 24 1 0 -1.778649 -1.607378 4.396739 25 8 0 -0.117069 -3.168983 0.569934 26 1 0 -2.026530 -1.428802 1.720198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501850 0.000000 3 C 2.537264 1.390402 0.000000 4 C 3.836685 2.456106 1.399571 0.000000 5 C 4.408083 2.913020 2.451641 1.399064 0.000000 6 C 5.920593 4.427294 3.845627 2.549359 1.514526 7 O 6.603188 5.153016 4.888493 3.751987 2.445943 8 H 6.696560 5.262963 5.131757 4.082364 2.740039 9 H 6.407653 4.913572 4.216737 2.893361 2.150024 10 H 6.338182 4.895462 4.137994 2.807648 2.149342 11 H 4.136523 2.689648 2.727030 2.132189 1.088845 12 H 4.662467 3.408034 2.137591 1.088953 2.142958 13 H 2.727628 2.130096 1.088881 2.136396 3.403839 14 H 2.201524 1.086327 2.133550 2.735290 2.691688 15 H 1.093318 2.159713 2.722609 4.078740 4.875021 16 H 1.094178 2.159060 3.397536 4.566863 4.888343 17 H 1.099707 2.144541 3.052812 4.351505 4.965707 18 C 3.179156 2.380450 2.943182 3.195633 2.932472 19 C 3.239375 2.859753 3.137861 3.619945 3.821833 20 O 4.257095 3.594632 3.312313 3.374628 3.664601 21 C 4.851939 3.810788 3.437392 2.964829 2.809565 22 O 5.955278 4.844125 4.240908 3.472796 3.284455 23 C 4.266948 3.104459 3.164447 2.773768 2.127830 24 H 5.110743 3.898077 4.018544 3.416880 2.363250 25 O 3.171125 3.351636 3.789182 4.557524 4.918240 26 H 3.146368 2.624066 3.577663 3.972627 3.576251 6 7 8 9 10 6 C 0.000000 7 O 1.424510 0.000000 8 H 1.953885 0.968568 0.000000 9 H 1.102191 2.085622 2.250295 0.000000 10 H 1.093490 2.024627 2.814770 1.773073 0.000000 11 H 2.192679 2.635417 2.590702 2.693522 3.058421 12 H 2.748575 4.112214 4.565280 2.934151 2.657240 13 H 4.675528 5.818682 6.126431 4.985248 4.796103 14 H 4.142844 4.647032 4.595073 4.608531 4.810683 15 H 6.349915 7.146446 7.358949 6.861435 6.601488 16 H 6.371716 6.850766 6.923360 6.965474 6.812678 17 H 6.467640 7.185824 7.162566 6.803279 6.983400 18 C 4.094417 4.355623 4.717571 5.007403 4.331246 19 C 4.949584 5.421726 5.925998 5.851153 4.915213 20 O 4.493001 5.103989 5.785116 5.399715 4.164873 21 C 3.314503 3.806031 4.564188 4.307332 2.938574 22 O 3.270680 3.769059 4.663072 4.201907 2.536170 23 C 2.916337 3.125322 3.661695 3.938347 3.049193 24 H 2.694404 2.406731 2.924442 3.749153 2.947549 25 O 6.119317 6.607314 7.073749 6.982674 6.088155 26 H 4.748544 4.804051 4.994291 5.616016 5.147124 11 12 13 14 15 11 H 0.000000 12 H 3.073730 0.000000 13 H 3.799738 2.415741 0.000000 14 H 2.079365 3.807583 3.072770 0.000000 15 H 4.821207 4.709843 2.501146 3.097554 0.000000 16 H 4.483998 5.460185 3.705981 2.516943 1.765497 17 H 4.595521 5.162686 3.171482 2.615281 1.778435 18 C 2.851930 4.017934 3.668408 2.437497 3.539532 19 C 4.030013 4.180502 3.440375 3.396043 3.121875 20 O 4.226947 3.591191 3.486748 4.169610 4.008550 21 C 3.475868 3.181426 3.914872 4.087064 4.863517 22 O 4.131091 3.353241 4.631585 5.099285 5.916225 23 C 2.362506 3.436803 3.975457 3.022583 4.605121 24 H 2.417343 4.059163 4.918121 3.549788 5.571138 25 O 5.048429 5.091382 3.851397 4.012927 2.803320 26 H 3.168109 4.905550 4.348273 2.390978 3.718416 16 17 18 19 20 16 H 0.000000 17 H 1.767300 0.000000 18 C 3.073801 4.159485 0.000000 19 C 3.213719 4.330477 1.468282 0.000000 20 O 4.468326 5.291701 2.317810 1.408746 0.000000 21 C 5.079123 5.815843 2.315994 2.281160 1.389427 22 O 6.254189 6.878560 3.494011 3.420651 2.267670 23 C 4.356307 5.163262 1.399531 2.323709 2.330680 24 H 5.115405 5.934252 2.221275 3.313970 3.299085 25 O 2.982643 4.245383 2.438227 1.203399 2.277856 26 H 2.721028 4.032838 1.081517 2.224362 3.322702 21 22 23 24 25 21 C 0.000000 22 O 1.203394 0.000000 23 C 1.491352 2.447314 0.000000 24 H 2.227041 2.824417 1.083632 0.000000 25 O 3.411641 4.481251 3.502128 4.454648 0.000000 26 H 3.344565 4.494459 2.222055 2.693920 2.827964 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 -2.933525 -1.791363 -0.202381 2 6 0 -1.440912 -1.662431 -0.097334 3 6 0 -0.789484 -1.471007 1.116015 4 6 0 0.582188 -1.213536 1.221004 5 6 0 1.405571 -1.075135 0.098388 6 6 0 2.878109 -0.741886 0.218245 7 8 0 3.474841 -0.436554 -1.038701 8 1 0 3.612574 -1.269261 -1.513836 9 1 0 3.405874 -1.577813 0.705601 10 1 0 3.010204 0.144988 0.844125 11 1 0 1.160750 -1.670764 -0.779606 12 1 0 0.967716 -0.895236 2.188409 13 1 0 -1.400384 -1.336970 2.007361 14 1 0 -0.874459 -2.069557 -0.930092 15 1 0 -3.444503 -1.212239 0.571481 16 1 0 -3.300188 -1.443526 -1.172841 17 1 0 -3.229675 -2.845384 -0.098982 18 6 0 -0.805872 0.352635 -1.194046 19 6 0 -1.650504 1.180607 -0.324040 20 8 0 -0.803477 1.802998 0.613905 21 6 0 0.519728 1.586849 0.249328 22 8 0 1.431316 2.129567 0.817327 23 6 0 0.532787 0.604841 -0.872999 24 1 0 1.370052 0.607235 -1.560926 25 8 0 -2.837880 1.376225 -0.317599 26 1 0 -1.184881 -0.026795 -2.133229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0273718 0.5797707 0.4502827 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 929.7725966951 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-13362/556231/Gau-23586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999943 0.006911 -0.000755 -0.008072 Ang= 1.22 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) = -689.098686623 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 -0.000062411 0.000148212 0.000067482 2 6 0.000052928 -0.000298091 -0.000093604 3 6 -0.000209037 -0.000014764 -0.000166634 4 6 -0.000201271 0.000362167 0.000001190 5 6 0.000246880 0.000023819 -0.000276214 6 6 0.000113639 -0.000296728 0.000100015 7 8 0.000645877 -0.000363848 0.000068637 8 1 -0.000585041 0.000683276 -0.000188234 9 1 0.000342224 -0.000117731 0.000042111 10 1 -0.000281861 -0.000225606 -0.000019636 11 1 -0.000334390 -0.000203491 0.000113411 12 1 -0.000010466 0.000056228 0.000048808 13 1 -0.000021852 -0.000044351 0.000011452 14 1 0.000154520 0.000120852 0.000181405 15 1 0.000063355 0.000064870 -0.000017351 16 1 0.000012398 -0.000069662 0.000009375 17 1 -0.000060169 0.000005374 -0.000015839 18 6 0.000527108 0.000065523 0.000270550 19 6 -0.000193837 0.000243132 -0.000046576 20 8 0.000145764 -0.000136717 0.000233806 21 6 0.000136194 -0.000199497 -0.000110234 22 8 -0.000174220 -0.000001615 -0.000105946 23 6 -0.000247337 0.000049683 -0.000032233 24 1 -0.000034317 0.000489791 -0.000128225 25 8 0.000126858 0.000132320 0.000086126 26 1 -0.000151534 -0.000473147 -0.000033642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683276 RMS 0.000221317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887156 RMS 0.000126061 Search for a saddle point. Step number 18 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01385 0.00191 0.00497 0.01092 0.01353 Eigenvalues --- 0.01503 0.01697 0.01934 0.02115 0.02204 Eigenvalues --- 0.03237 0.03459 0.03558 0.03694 0.04076 Eigenvalues --- 0.04387 0.04701 0.04903 0.05374 0.05562 Eigenvalues --- 0.06291 0.06307 0.06323 0.06571 0.06725 Eigenvalues --- 0.07312 0.07898 0.07931 0.09132 0.11080 Eigenvalues --- 0.12469 0.12493 0.12655 0.14385 0.15726 Eigenvalues --- 0.15840 0.15929 0.15985 0.16003 0.16070 Eigenvalues --- 0.16392 0.17827 0.20269 0.21827 0.23129 Eigenvalues --- 0.25025 0.25046 0.32305 0.33743 0.34771 Eigenvalues --- 0.34813 0.34815 0.34822 0.34853 0.35023 Eigenvalues --- 0.35141 0.35180 0.35182 0.35468 0.35673 Eigenvalues --- 0.35737 0.35755 0.36011 0.37569 0.40306 Eigenvalues --- 0.40858 0.44256 0.44344 0.45342 0.47062 Eigenvalues --- 1.03539 1.03554 Eigenvectors required to have negative eigenvalues: R14 R7 D61 D4 D7 1 -0.46175 -0.45383 0.19351 0.18840 0.18524 D67 D1 D30 D12 D69 1 0.17654 0.17630 -0.17429 0.16593 -0.16250 RFO step: Lambda0=8.265979939D-08 Lambda=-1.78344519D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02847612 RMS(Int)= 0.00055878 Iteration 2 RMS(Cart)= 0.00066445 RMS(Int)= 0.00008600 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00008600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83808 -0.00006 0.00000 0.00214 0.00214 2.84022 R2 2.06607 0.00001 0.00000 -0.00004 -0.00004 2.06604 R3 2.06770 0.00001 0.00000 0.00019 0.00019 2.06789 R4 2.07815 0.00000 0.00000 -0.00048 -0.00048 2.07766 R5 2.62748 -0.00025 0.00000 0.00261 0.00263 2.63011 R6 2.05286 -0.00000 0.00000 0.00061 0.00061 2.05347 R7 4.49840 0.00000 0.00000 -0.08415 -0.08415 4.41425 R8 2.64481 -0.00000 0.00000 -0.00050 -0.00045 2.64436 R9 2.05769 -0.00001 0.00000 -0.00014 -0.00014 2.05755 R10 2.64385 -0.00024 0.00000 -0.00552 -0.00548 2.63837 R11 2.05782 0.00000 0.00000 0.00016 0.00016 2.05798 R12 2.86204 0.00001 0.00000 -0.00238 -0.00238 2.85966 R13 2.05762 0.00010 0.00000 -0.00061 -0.00061 2.05701 R14 4.02102 -0.00024 0.00000 0.05579 0.05575 4.07677 R15 2.69193 -0.00013 0.00000 -0.00037 -0.00037 2.69156 R16 2.08284 0.00007 0.00000 0.00027 0.00027 2.08311 R17 2.06640 0.00003 0.00000 0.00106 0.00106 2.06746 R18 1.83033 0.00089 0.00000 0.00644 0.00644 1.83677 R19 2.77465 -0.00016 0.00000 0.00626 0.00631 2.78096 R20 2.64473 -0.00033 0.00000 -0.00185 -0.00181 2.64292 R21 2.04377 -0.00001 0.00000 0.00039 0.00039 2.04416 R22 2.66214 0.00013 0.00000 -0.00592 -0.00599 2.65616 R23 2.27409 -0.00011 0.00000 -0.00081 -0.00081 2.27328 R24 2.62564 -0.00016 0.00000 0.00497 0.00488 2.63052 R25 2.27409 -0.00016 0.00000 0.00002 0.00002 2.27410 R26 2.81825 0.00012 0.00000 -0.00709 -0.00708 2.81117 R27 2.04777 0.00002 0.00000 -0.00094 -0.00094 2.04683 A1 1.94928 0.00001 0.00000 -0.00010 -0.00010 1.94918 A2 1.94742 -0.00001 0.00000 0.00086 0.00086 1.94828 A3 1.92128 0.00001 0.00000 -0.00064 -0.00064 1.92063 A4 1.87840 0.00000 0.00000 -0.00051 -0.00051 1.87789 A5 1.89154 -0.00002 0.00000 0.00011 0.00011 1.89165 A6 1.87323 -0.00000 0.00000 0.00029 0.00029 1.87352 A7 2.13944 0.00001 0.00000 -0.00368 -0.00380 2.13565 A8 2.01799 0.00003 0.00000 -0.00281 -0.00293 2.01506 A9 1.88134 0.00007 0.00000 -0.00123 -0.00113 1.88021 A10 2.06719 -0.00006 0.00000 -0.00443 -0.00471 2.06248 A11 1.73201 -0.00003 0.00000 0.01188 0.01187 1.74388 A12 1.39486 -0.00001 0.00000 0.01971 0.01971 1.41456 A13 2.15312 0.00002 0.00000 -0.00172 -0.00161 2.15151 A14 2.05832 -0.00001 0.00000 0.00018 0.00012 2.05845 A15 2.05533 -0.00001 0.00000 0.00073 0.00066 2.05599 A16 2.13506 -0.00001 0.00000 -0.00073 -0.00063 2.13443 A17 2.05714 0.00003 0.00000 0.00132 0.00124 2.05837 A18 2.06641 -0.00004 0.00000 0.00108 0.00102 2.06743 A19 2.12996 -0.00001 0.00000 0.00852 0.00838 2.13834 A20 2.04945 0.00001 0.00000 0.00480 0.00463 2.05408 A21 1.77523 0.00006 0.00000 -0.00473 -0.00479 1.77044 A22 1.98536 0.00003 0.00000 0.00239 0.00215 1.98750 A23 1.83507 -0.00013 0.00000 -0.00756 -0.00738 1.82769 A24 1.54235 0.00002 0.00000 -0.02002 -0.02005 1.52230 A25 1.96560 -0.00021 0.00000 -0.00718 -0.00718 1.95841 A26 1.91099 0.00001 0.00000 0.00194 0.00194 1.91294 A27 1.91900 0.00010 0.00000 0.00120 0.00119 1.92019 A28 1.93065 0.00011 0.00000 0.00415 0.00415 1.93480 A29 1.85521 0.00003 0.00000 0.00135 0.00134 1.85656 A30 1.87988 -0.00002 0.00000 -0.00126 -0.00126 1.87862 A31 1.88404 0.00026 0.00000 0.00630 0.00630 1.89033 A32 1.62172 -0.00005 0.00000 0.01521 0.01529 1.63701 A33 1.87762 -0.00001 0.00000 0.01516 0.01499 1.89261 A34 1.58041 0.00006 0.00000 0.00424 0.00437 1.58478 A35 1.88882 0.00009 0.00000 -0.00407 -0.00419 1.88462 A36 2.10691 -0.00005 0.00000 -0.00422 -0.00449 2.10241 A37 2.21134 -0.00004 0.00000 -0.00572 -0.00598 2.20535 A38 1.87315 0.00007 0.00000 0.00154 0.00162 1.87477 A39 2.29485 0.00001 0.00000 -0.00356 -0.00361 2.29124 A40 2.11516 -0.00008 0.00000 0.00205 0.00201 2.11717 A41 1.90622 -0.00019 0.00000 -0.00180 -0.00183 1.90439 A42 2.12634 0.00001 0.00000 -0.00276 -0.00278 2.12355 A43 1.88414 0.00011 0.00000 0.00032 0.00034 1.88448 A44 2.27252 -0.00012 0.00000 0.00255 0.00253 2.27505 A45 1.93347 0.00006 0.00000 -0.00865 -0.00887 1.92461 A46 1.75170 -0.00003 0.00000 -0.01140 -0.01138 1.74032 A47 1.54543 -0.00003 0.00000 -0.00948 -0.00928 1.53615 A48 1.85763 -0.00007 0.00000 0.00338 0.00341 1.86104 A49 2.20658 -0.00001 0.00000 0.00519 0.00493 2.21151 A50 2.07494 0.00009 0.00000 0.00833 0.00808 2.08302 D1 0.54240 -0.00002 0.00000 0.00077 0.00076 0.54316 D2 -2.96637 -0.00008 0.00000 -0.03306 -0.03306 -2.99943 D3 -1.44555 -0.00005 0.00000 -0.01184 -0.01184 -1.45739 D4 2.64567 -0.00001 0.00000 0.00065 0.00064 2.64631 D5 -0.86310 -0.00008 0.00000 -0.03319 -0.03318 -0.89628 D6 0.65772 -0.00004 0.00000 -0.01197 -0.01196 0.64576 D7 -1.55966 -0.00001 0.00000 0.00114 0.00112 -1.55853 D8 1.21476 -0.00008 0.00000 -0.03270 -0.03269 1.18207 D9 2.73558 -0.00004 0.00000 -0.01148 -0.01147 2.72411 D10 -3.02439 -0.00003 0.00000 -0.01284 -0.01276 -3.03715 D11 -0.08105 -0.00007 0.00000 -0.01761 -0.01758 -0.09864 D12 0.49417 0.00001 0.00000 0.02157 0.02157 0.51574 D13 -2.84567 -0.00002 0.00000 0.01680 0.01675 -2.82892 D14 -0.96279 0.00004 0.00000 -0.00674 -0.00661 -0.96939 D15 1.98056 0.00001 0.00000 -0.01151 -0.01143 1.96912 D16 1.02034 0.00004 0.00000 0.02224 0.02215 1.04248 D17 2.94292 0.00011 0.00000 0.02591 0.02604 2.96896 D18 -1.08794 0.00009 0.00000 0.02556 0.02558 -1.06236 D19 -1.22580 0.00001 0.00000 0.02061 0.02058 -1.20523 D20 0.69678 0.00008 0.00000 0.02428 0.02447 0.72125 D21 2.94911 0.00006 0.00000 0.02393 0.02401 2.97312 D22 3.00727 0.00007 0.00000 0.02471 0.02455 3.03182 D23 -1.35333 0.00014 0.00000 0.02839 0.02844 -1.32489 D24 0.89900 0.00012 0.00000 0.02803 0.02798 0.92698 D25 0.04513 -0.00001 0.00000 -0.01469 -0.01470 0.03043 D26 2.94635 -0.00005 0.00000 -0.00652 -0.00658 2.93977 D27 -2.89853 0.00003 0.00000 -0.00987 -0.00982 -2.90835 D28 0.00269 -0.00002 0.00000 -0.00170 -0.00171 0.00098 D29 3.09813 -0.00016 0.00000 -0.02067 -0.02077 3.07736 D30 -0.57893 -0.00008 0.00000 0.01277 0.01274 -0.56619 D31 1.06679 -0.00003 0.00000 -0.01167 -0.01184 1.05495 D32 0.19813 -0.00013 0.00000 -0.02891 -0.02895 0.16918 D33 2.80425 -0.00005 0.00000 0.00452 0.00456 2.80881 D34 -1.83321 0.00000 0.00000 -0.01992 -0.02002 -1.85323 D35 -2.97551 -0.00015 0.00000 -0.02751 -0.02747 -3.00298 D36 1.15193 -0.00015 0.00000 -0.02925 -0.02921 1.12272 D37 -0.91016 -0.00019 0.00000 -0.02959 -0.02955 -0.93971 D38 0.68370 -0.00022 0.00000 -0.06042 -0.06043 0.62327 D39 -1.47204 -0.00022 0.00000 -0.06216 -0.06217 -1.53421 D40 2.74905 -0.00026 0.00000 -0.06250 -0.06251 2.68654 D41 -0.97409 -0.00018 0.00000 -0.03490 -0.03493 -1.00902 D42 -3.12984 -0.00019 0.00000 -0.03664 -0.03667 3.11668 D43 1.09126 -0.00022 0.00000 -0.03699 -0.03702 1.05424 D44 -1.03330 0.00012 0.00000 0.03123 0.03109 -1.00221 D45 0.92408 0.00005 0.00000 0.02647 0.02647 0.95054 D46 3.00305 0.00013 0.00000 0.03227 0.03222 3.03528 D47 3.01372 0.00017 0.00000 0.02751 0.02744 3.04116 D48 -1.31208 0.00010 0.00000 0.02275 0.02281 -1.28927 D49 0.76689 0.00018 0.00000 0.02856 0.02856 0.79546 D50 1.02075 0.00014 0.00000 0.03139 0.03129 1.05204 D51 2.97813 0.00007 0.00000 0.02663 0.02666 3.00479 D52 -1.22608 0.00015 0.00000 0.03243 0.03242 -1.19366 D53 -1.33137 0.00014 0.00000 -0.04699 -0.04698 -1.37835 D54 0.81341 0.00008 0.00000 -0.04656 -0.04656 0.76685 D55 2.84940 0.00013 0.00000 -0.04515 -0.04514 2.80426 D56 1.79556 0.00008 0.00000 0.01459 0.01446 1.81002 D57 -1.35281 0.00007 0.00000 0.01888 0.01877 -1.33404 D58 -0.11702 0.00009 0.00000 -0.00647 -0.00644 -0.12346 D59 3.01780 0.00008 0.00000 -0.00218 -0.00213 3.01567 D60 -2.87534 0.00011 0.00000 0.02828 0.02825 -2.84708 D61 0.25948 0.00010 0.00000 0.03257 0.03257 0.29204 D62 0.18307 -0.00013 0.00000 -0.03104 -0.03110 0.15197 D63 -1.70561 -0.00008 0.00000 -0.01578 -0.01582 -1.72144 D64 2.00276 -0.00012 0.00000 -0.04845 -0.04858 1.95418 D65 1.91507 -0.00015 0.00000 -0.00974 -0.00976 1.90532 D66 0.02639 -0.00011 0.00000 0.00552 0.00552 0.03191 D67 -2.54842 -0.00014 0.00000 -0.02715 -0.02724 -2.57566 D68 -1.63910 -0.00018 0.00000 -0.04669 -0.04661 -1.68571 D69 2.75540 -0.00013 0.00000 -0.03143 -0.03134 2.72406 D70 0.18059 -0.00017 0.00000 -0.06411 -0.06409 0.11650 D71 0.16593 -0.00005 0.00000 0.00426 0.00422 0.17015 D72 -2.96972 -0.00004 0.00000 0.00053 0.00045 -2.96927 D73 3.01032 -0.00000 0.00000 -0.00622 -0.00612 3.00420 D74 -0.15027 -0.00002 0.00000 -0.00087 -0.00082 -0.15109 D75 -1.94058 0.00007 0.00000 0.00988 0.01003 -1.93055 D76 0.07468 0.00010 0.00000 -0.00318 -0.00322 0.07147 D77 2.70029 0.00010 0.00000 0.02551 0.02559 2.72588 D78 1.17988 0.00005 0.00000 0.01575 0.01587 1.19575 D79 -3.08804 0.00008 0.00000 0.00269 0.00262 -3.08542 D80 -0.46243 0.00008 0.00000 0.03138 0.03143 -0.43101 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.123700 0.001800 NO RMS Displacement 0.028441 0.001200 NO Predicted change in Energy=-9.570933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161052 -0.079741 -0.064343 2 6 0 0.094665 0.049362 1.431612 3 6 0 1.224957 -0.043995 2.238340 4 6 0 1.171900 -0.048116 3.636663 5 6 0 -0.034384 0.006249 4.337514 6 6 0 -0.102888 -0.079661 5.846784 7 8 0 -1.442295 -0.183930 6.319846 8 1 0 -1.841532 0.702130 6.304047 9 1 0 0.403096 0.793521 6.290268 10 1 0 0.417831 -0.976672 6.194877 11 1 0 -0.854428 0.565235 3.890363 12 1 0 2.076532 -0.315694 4.180766 13 1 0 2.168890 -0.309765 1.765204 14 1 0 -0.766921 0.588496 1.816075 15 1 0 0.967006 -0.749256 -0.376574 16 1 0 -0.773401 -0.471915 -0.477195 17 1 0 0.332737 0.905829 -0.520379 18 6 0 -1.133100 -1.762390 2.248109 19 6 0 -0.206519 -2.764153 1.697123 20 8 0 0.567615 -3.252791 2.763706 21 6 0 0.036268 -2.787466 3.963220 22 8 0 0.438534 -3.180522 5.027114 23 6 0 -1.014701 -1.785009 3.641480 24 1 0 -1.800143 -1.589664 4.361275 25 8 0 -0.051609 -3.169653 0.575201 26 1 0 -2.000617 -1.448571 1.683255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502982 0.000000 3 C 2.536833 1.391793 0.000000 4 C 3.836698 2.456051 1.399335 0.000000 5 C 4.407032 2.909086 2.448468 1.396163 0.000000 6 C 5.917016 4.421473 3.845167 2.551611 1.513264 7 O 6.583270 5.129475 4.877756 3.748591 2.438857 8 H 6.721462 5.283521 5.146846 4.093725 2.759943 9 H 6.418898 4.924982 4.218413 2.888085 2.150450 10 H 6.328369 4.883224 4.144336 2.824057 2.149518 11 H 4.133629 2.685584 2.724735 2.132269 1.088523 12 H 4.663227 3.408653 2.138228 1.089038 2.141070 13 H 2.726090 2.131353 1.088807 2.136541 3.401626 14 H 2.200828 1.086650 2.132118 2.734747 2.689475 15 H 1.093299 2.160626 2.720608 4.079173 4.878135 16 H 1.094281 2.160743 3.398629 4.570298 4.894508 17 H 1.099451 2.144874 3.051025 4.346862 4.954104 18 C 3.139039 2.335919 2.917774 3.190586 2.949724 19 C 3.231708 2.842019 3.121105 3.610915 3.830982 20 O 4.269824 3.591987 3.317299 3.375967 3.668871 21 C 4.854751 3.802636 3.451786 2.983343 2.819562 22 O 5.967811 4.845413 4.270072 3.504732 3.294648 23 C 4.245404 3.078819 3.164806 2.792498 2.157334 24 H 5.070725 3.854819 4.005893 3.425562 2.380212 25 O 3.162562 3.334200 3.763694 4.540211 4.923581 26 H 3.098485 2.587921 3.561640 3.980193 3.609385 6 7 8 9 10 6 C 0.000000 7 O 1.424314 0.000000 8 H 1.960400 0.971978 0.000000 9 H 1.102336 2.088481 2.246530 0.000000 10 H 1.094050 2.025864 2.816916 1.772822 0.000000 11 H 2.192780 2.609449 2.611318 2.719012 3.050722 12 H 2.753398 4.120093 4.571161 2.912172 2.691621 13 H 4.676881 5.813885 6.140726 4.981112 4.809675 14 H 4.139322 4.619170 4.616232 4.629188 4.798676 15 H 6.350057 7.139074 7.390880 6.866218 6.598279 16 H 6.371511 6.835943 6.964519 6.984557 6.796349 17 H 6.457688 7.150315 7.165315 6.811937 6.974648 18 C 4.104068 4.377920 4.798580 5.023110 4.312739 19 C 4.943372 5.436383 5.992673 5.841717 4.880030 20 O 4.474784 5.109185 5.829185 5.369948 4.120204 21 C 3.301422 3.810280 4.602487 4.286395 2.899113 22 O 3.252743 3.766728 4.680198 4.170112 2.494205 23 C 2.933084 3.149593 3.736144 3.959173 3.037334 24 H 2.714318 2.437241 3.004729 3.775560 2.942323 25 O 6.110668 6.621895 7.142423 6.969613 6.050645 26 H 4.776009 4.838286 5.099268 5.659451 5.140653 11 12 13 14 15 11 H 0.000000 12 H 3.074231 0.000000 13 H 3.797681 2.417334 0.000000 14 H 2.076264 3.807170 3.070578 0.000000 15 H 4.822060 4.710454 2.494974 3.098999 0.000000 16 H 4.489745 5.462886 3.702935 2.526578 1.765237 17 H 4.580395 5.160786 3.173802 2.601724 1.778281 18 C 2.862253 4.016195 3.639568 2.418140 3.510818 19 C 4.039172 4.168423 3.416318 3.401243 3.120447 20 O 4.227160 3.593247 3.496068 4.175461 4.035909 21 C 3.469762 3.212422 3.939334 4.080743 4.884096 22 O 4.122456 3.406842 4.677118 5.096017 5.948965 23 C 2.368813 3.464886 3.978946 3.004501 4.598338 24 H 2.399943 4.084629 4.912327 3.505706 5.550732 25 O 5.058083 5.066968 3.811258 4.021830 2.793166 26 H 3.200076 4.913666 4.323007 2.385223 3.679501 16 17 18 19 20 16 H 0.000000 17 H 1.767367 0.000000 18 C 3.036772 4.114923 0.000000 19 C 3.209886 4.321676 1.471620 0.000000 20 O 4.476051 5.304197 2.319389 1.405579 0.000000 21 C 5.072931 5.816441 2.315127 2.279185 1.392009 22 O 6.253219 6.890873 3.493423 3.417352 2.268236 23 C 4.329656 5.135881 1.398576 2.322155 2.329934 24 H 5.070932 5.882790 2.222668 3.319152 3.305222 25 O 2.984344 4.237637 2.438981 1.202970 2.275941 26 H 2.669731 3.980420 1.081725 2.224800 3.319398 21 22 23 24 25 21 C 0.000000 22 O 1.203403 0.000000 23 C 1.487607 2.445267 0.000000 24 H 2.228359 2.825924 1.083136 0.000000 25 O 3.410640 4.478826 3.499550 4.459607 0.000000 26 H 3.337631 4.486703 2.218077 2.689217 2.826400 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 -2.923327 -1.795682 -0.221721 2 6 0 -1.431698 -1.650393 -0.108205 3 6 0 -0.791831 -1.467791 1.114216 4 6 0 0.578419 -1.209797 1.232501 5 6 0 1.411669 -1.079400 0.119864 6 6 0 2.876927 -0.720359 0.238505 7 8 0 3.473963 -0.468673 -1.029909 8 1 0 3.667835 -1.322968 -1.451020 9 1 0 3.412316 -1.522807 0.771967 10 1 0 2.991375 0.198617 0.821026 11 1 0 1.172782 -1.669720 -0.762937 12 1 0 0.955872 -0.892419 2.203483 13 1 0 -1.411497 -1.336962 1.999880 14 1 0 -0.857720 -2.069701 -0.930115 15 1 0 -3.444405 -1.232616 0.557212 16 1 0 -3.290776 -1.439801 -1.189079 17 1 0 -3.206688 -2.854258 -0.132752 18 6 0 -0.826894 0.335354 -1.179437 19 6 0 -1.656142 1.176160 -0.301337 20 8 0 -0.794376 1.810926 0.609752 21 6 0 0.523476 1.594849 0.216982 22 8 0 1.443118 2.153040 0.756298 23 6 0 0.515339 0.602417 -0.891163 24 1 0 1.344511 0.577534 -1.587610 25 8 0 -2.843815 1.365446 -0.274136 26 1 0 -1.220361 -0.032966 -2.117334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0292130 0.5809329 0.4495781 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 930.0232109351 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= 9.93D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003413 -0.000567 -0.000382 Ang= 0.40 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) = -689.098754199 A.U. after 12 cycles NFock= 12 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 -0.000108665 0.000047249 0.000123685 2 6 0.000122790 0.000597582 -0.000399044 3 6 0.000135979 -0.000172845 0.000019153 4 6 0.000675153 0.000439636 -0.000374122 5 6 -0.000582543 -0.000410833 -0.000235314 6 6 -0.000107470 0.000447826 -0.000098376 7 8 -0.001091889 0.002140089 0.000974113 8 1 0.001335441 -0.002325005 -0.000548918 9 1 0.000119086 -0.000207993 0.000151197 10 1 -0.000351575 -0.000020341 -0.000134193 11 1 -0.000130640 -0.000057610 0.000330754 12 1 0.000033113 -0.000043816 -0.000052044 13 1 0.000009911 -0.000119063 0.000007754 14 1 0.000036302 -0.000092248 0.000122749 15 1 0.000004079 0.000019971 0.000028790 16 1 0.000027420 0.000003851 0.000001349 17 1 -0.000039353 0.000047210 -0.000018188 18 6 0.000100483 -0.000684447 -0.000193618 19 6 -0.000380289 0.000324117 -0.000189092 20 8 -0.000051449 0.000350935 0.000438786 21 6 0.000052208 -0.000651314 0.000175456 22 8 0.000109129 -0.000021822 0.000157847 23 6 -0.000003093 0.000728360 0.000237732 24 1 -0.000087121 0.000039259 -0.000092721 25 8 0.000102150 -0.000151778 -0.000275270 26 1 0.000070844 -0.000226970 -0.000158466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325005 RMS 0.000496255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002658047 RMS 0.000266721 Search for a saddle point. Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01403 -0.00115 0.00250 0.00698 0.01287 Eigenvalues --- 0.01422 0.01693 0.01921 0.02118 0.02192 Eigenvalues --- 0.02595 0.03259 0.03463 0.03634 0.04108 Eigenvalues --- 0.04387 0.04703 0.04866 0.05427 0.05515 Eigenvalues --- 0.05887 0.06306 0.06312 0.06576 0.06729 Eigenvalues --- 0.07190 0.07840 0.07940 0.09140 0.10958 Eigenvalues --- 0.12445 0.12466 0.12647 0.14385 0.15734 Eigenvalues --- 0.15841 0.15939 0.15986 0.16004 0.16080 Eigenvalues --- 0.16447 0.17867 0.20278 0.21819 0.23144 Eigenvalues --- 0.24991 0.25049 0.32222 0.33754 0.34775 Eigenvalues --- 0.34813 0.34815 0.34822 0.34858 0.35042 Eigenvalues --- 0.35138 0.35180 0.35182 0.35425 0.35704 Eigenvalues --- 0.35737 0.35763 0.36054 0.37556 0.40250 Eigenvalues --- 0.40875 0.44143 0.44247 0.45341 0.47068 Eigenvalues --- 1.03530 1.03553 Eigenvectors required to have negative eigenvalues: R7 R14 D4 D7 D67 1 0.45845 0.44999 -0.19412 -0.19128 -0.18522 D1 D61 D12 D30 D6 1 -0.18251 -0.18018 -0.16808 0.16631 -0.14985 RFO step: Lambda0=2.924531268D-06 Lambda=-1.56534136D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06348139 RMS(Int)= 0.01777528 Iteration 2 RMS(Cart)= 0.01622898 RMS(Int)= 0.00108148 Iteration 3 RMS(Cart)= 0.00102955 RMS(Int)= 0.00023310 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00023309 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84022 -0.00015 0.00000 -0.00014 -0.00014 2.84009 R2 2.06604 -0.00002 0.00000 -0.00112 -0.00112 2.06492 R3 2.06789 -0.00003 0.00000 0.00034 0.00034 2.06823 R4 2.07766 0.00004 0.00000 0.00035 0.00035 2.07801 R5 2.63011 0.00016 0.00000 0.00767 0.00768 2.63779 R6 2.05347 -0.00003 0.00000 0.00007 0.00007 2.05354 R7 4.41425 0.00045 0.00000 -0.07216 -0.07218 4.34207 R8 2.64436 -0.00001 0.00000 -0.00352 -0.00327 2.64109 R9 2.05755 0.00004 0.00000 0.00048 0.00048 2.05802 R10 2.63837 0.00079 0.00000 0.00885 0.00911 2.64748 R11 2.05798 0.00001 0.00000 0.00043 0.00043 2.05842 R12 2.85966 0.00034 0.00000 0.00273 0.00273 2.86239 R13 2.05701 -0.00007 0.00000 -0.00112 -0.00112 2.05589 R14 4.07677 -0.00012 0.00000 -0.00080 -0.00097 4.07580 R15 2.69156 -0.00008 0.00000 -0.00492 -0.00492 2.68665 R16 2.08311 -0.00005 0.00000 0.00302 0.00302 2.08613 R17 2.06746 -0.00019 0.00000 -0.00412 -0.00412 2.06334 R18 1.83677 -0.00266 0.00000 -0.03607 -0.03607 1.80071 R19 2.78096 -0.00023 0.00000 0.00549 0.00563 2.78659 R20 2.64292 0.00049 0.00000 0.00787 0.00764 2.65056 R21 2.04416 -0.00004 0.00000 -0.00002 -0.00002 2.04414 R22 2.65616 0.00037 0.00000 -0.00521 -0.00513 2.65102 R23 2.27328 0.00032 0.00000 0.00099 0.00099 2.27427 R24 2.63052 -0.00018 0.00000 0.00581 0.00570 2.63622 R25 2.27410 0.00018 0.00000 0.00047 0.00047 2.27457 R26 2.81117 0.00031 0.00000 -0.00378 -0.00391 2.80726 R27 2.04683 0.00001 0.00000 -0.00095 -0.00095 2.04588 A1 1.94918 -0.00003 0.00000 -0.00187 -0.00187 1.94731 A2 1.94828 0.00002 0.00000 0.00200 0.00200 1.95029 A3 1.92063 -0.00000 0.00000 -0.00194 -0.00194 1.91869 A4 1.87789 0.00001 0.00000 0.00221 0.00221 1.88010 A5 1.89165 0.00002 0.00000 0.00136 0.00135 1.89301 A6 1.87352 -0.00002 0.00000 -0.00168 -0.00168 1.87184 A7 2.13565 -0.00001 0.00000 -0.00689 -0.00683 2.12882 A8 2.01506 -0.00001 0.00000 -0.00260 -0.00282 2.01223 A9 1.88021 0.00005 0.00000 0.00269 0.00310 1.88331 A10 2.06248 0.00003 0.00000 -0.00195 -0.00224 2.06024 A11 1.74388 -0.00005 0.00000 0.00188 0.00147 1.74535 A12 1.41456 -0.00002 0.00000 0.02678 0.02671 1.44127 A13 2.15151 0.00005 0.00000 -0.00255 -0.00265 2.14886 A14 2.05845 -0.00001 0.00000 -0.00130 -0.00133 2.05712 A15 2.05599 -0.00004 0.00000 0.00098 0.00093 2.05693 A16 2.13443 -0.00001 0.00000 0.00029 0.00043 2.13486 A17 2.05837 -0.00005 0.00000 -0.00297 -0.00317 2.05520 A18 2.06743 0.00006 0.00000 -0.00065 -0.00076 2.06667 A19 2.13834 -0.00003 0.00000 -0.00068 -0.00074 2.13760 A20 2.05408 0.00006 0.00000 0.00107 0.00120 2.05528 A21 1.77044 -0.00003 0.00000 0.01426 0.01372 1.78416 A22 1.98750 -0.00008 0.00000 -0.00344 -0.00349 1.98401 A23 1.82769 0.00010 0.00000 -0.00055 0.00002 1.82771 A24 1.52230 0.00006 0.00000 -0.00908 -0.00923 1.51306 A25 1.95841 0.00056 0.00000 0.01203 0.01194 1.97035 A26 1.91294 -0.00007 0.00000 0.00611 0.00598 1.91891 A27 1.92019 -0.00007 0.00000 -0.00175 -0.00171 1.91849 A28 1.93480 -0.00024 0.00000 0.00750 0.00734 1.94213 A29 1.85656 -0.00025 0.00000 -0.02257 -0.02253 1.83402 A30 1.87862 0.00004 0.00000 -0.00274 -0.00272 1.87590 A31 1.89033 -0.00084 0.00000 -0.03207 -0.03207 1.85826 A32 1.63701 -0.00001 0.00000 0.02571 0.02624 1.66325 A33 1.89261 -0.00007 0.00000 0.01097 0.01003 1.90264 A34 1.58478 0.00003 0.00000 0.00446 0.00482 1.58960 A35 1.88462 0.00009 0.00000 -0.00238 -0.00274 1.88188 A36 2.10241 -0.00008 0.00000 -0.00771 -0.00809 2.09432 A37 2.20535 0.00001 0.00000 -0.00783 -0.00791 2.19744 A38 1.87477 -0.00021 0.00000 -0.00428 -0.00429 1.87048 A39 2.29124 0.00019 0.00000 0.00109 0.00107 2.29232 A40 2.11717 0.00002 0.00000 0.00321 0.00319 2.12036 A41 1.90439 0.00036 0.00000 0.00595 0.00574 1.91013 A42 2.12355 0.00011 0.00000 -0.00101 -0.00084 2.12272 A43 1.88448 -0.00024 0.00000 -0.00771 -0.00813 1.87635 A44 2.27505 0.00013 0.00000 0.00855 0.00873 2.28379 A45 1.92461 0.00007 0.00000 0.00229 0.00134 1.92595 A46 1.74032 -0.00002 0.00000 -0.01658 -0.01628 1.72403 A47 1.53615 0.00001 0.00000 0.01616 0.01665 1.55280 A48 1.86104 -0.00001 0.00000 0.00330 0.00342 1.86445 A49 2.21151 0.00001 0.00000 -0.00193 -0.00197 2.20954 A50 2.08302 -0.00004 0.00000 -0.00422 -0.00424 2.07878 D1 0.54316 -0.00004 0.00000 0.01965 0.01956 0.56272 D2 -2.99943 0.00000 0.00000 -0.01196 -0.01195 -3.01138 D3 -1.45739 -0.00000 0.00000 0.01928 0.01936 -1.43803 D4 2.64631 -0.00003 0.00000 0.02257 0.02248 2.66879 D5 -0.89628 0.00000 0.00000 -0.00904 -0.00903 -0.90531 D6 0.64576 -0.00000 0.00000 0.02220 0.02228 0.66804 D7 -1.55853 -0.00004 0.00000 0.02048 0.02039 -1.53815 D8 1.18207 -0.00000 0.00000 -0.01113 -0.01112 1.17094 D9 2.72411 -0.00001 0.00000 0.02011 0.02018 2.74429 D10 -3.03715 -0.00006 0.00000 -0.01495 -0.01473 -3.05188 D11 -0.09864 -0.00004 0.00000 -0.03158 -0.03158 -0.13022 D12 0.51574 -0.00009 0.00000 0.01766 0.01777 0.53351 D13 -2.82892 -0.00007 0.00000 0.00103 0.00092 -2.82801 D14 -0.96939 -0.00004 0.00000 -0.01365 -0.01320 -0.98259 D15 1.96912 -0.00003 0.00000 -0.03028 -0.03005 1.93907 D16 1.04248 0.00006 0.00000 0.04817 0.04812 1.09061 D17 2.96896 0.00013 0.00000 0.05753 0.05760 3.02656 D18 -1.06236 0.00014 0.00000 0.05410 0.05405 -1.00831 D19 -1.20523 0.00007 0.00000 0.05380 0.05371 -1.15152 D20 0.72125 0.00015 0.00000 0.06317 0.06318 0.78443 D21 2.97312 0.00015 0.00000 0.05974 0.05963 3.03275 D22 3.03182 0.00003 0.00000 0.05286 0.05280 3.08462 D23 -1.32489 0.00011 0.00000 0.06222 0.06227 -1.26261 D24 0.92698 0.00012 0.00000 0.05879 0.05872 0.98570 D25 0.03043 0.00005 0.00000 0.00175 0.00168 0.03211 D26 2.93977 0.00005 0.00000 -0.01496 -0.01526 2.92450 D27 -2.90835 0.00003 0.00000 0.01861 0.01877 -2.88958 D28 0.00098 0.00003 0.00000 0.00189 0.00183 0.00282 D29 3.07736 0.00011 0.00000 -0.01623 -0.01654 3.06083 D30 -0.56619 -0.00004 0.00000 -0.02407 -0.02430 -0.59049 D31 1.05495 0.00002 0.00000 -0.02665 -0.02731 1.02765 D32 0.16918 0.00013 0.00000 0.00085 0.00082 0.16999 D33 2.80881 -0.00002 0.00000 -0.00699 -0.00695 2.80186 D34 -1.85323 0.00004 0.00000 -0.00957 -0.00996 -1.86319 D35 -3.00298 -0.00015 0.00000 -0.10646 -0.10630 -3.10928 D36 1.12272 -0.00018 0.00000 -0.12896 -0.12887 0.99385 D37 -0.93971 -0.00015 0.00000 -0.12825 -0.12813 -1.06784 D38 0.62327 -0.00003 0.00000 -0.10004 -0.10001 0.52326 D39 -1.53421 -0.00007 0.00000 -0.12253 -0.12258 -1.65680 D40 2.68654 -0.00003 0.00000 -0.12183 -0.12184 2.56470 D41 -1.00902 -0.00012 0.00000 -0.08851 -0.08858 -1.09761 D42 3.11668 -0.00016 0.00000 -0.11101 -0.11116 3.00552 D43 1.05424 -0.00012 0.00000 -0.11030 -0.11041 0.94383 D44 -1.00221 0.00012 0.00000 0.07388 0.07383 -0.92838 D45 0.95054 0.00012 0.00000 0.07058 0.07051 1.02106 D46 3.03528 0.00009 0.00000 0.06822 0.06808 3.10335 D47 3.04116 0.00013 0.00000 0.06785 0.06777 3.10893 D48 -1.28927 0.00013 0.00000 0.06456 0.06446 -1.22482 D49 0.79546 0.00009 0.00000 0.06219 0.06202 0.85748 D50 1.05204 0.00019 0.00000 0.07386 0.07381 1.12586 D51 3.00479 0.00019 0.00000 0.07057 0.07050 3.07530 D52 -1.19366 0.00015 0.00000 0.06820 0.06807 -1.12559 D53 -1.37835 0.00025 0.00000 0.31297 0.31290 -1.06545 D54 0.76685 0.00039 0.00000 0.33502 0.33507 1.10192 D55 2.80426 0.00017 0.00000 0.32270 0.32272 3.12698 D56 1.81002 -0.00001 0.00000 0.02296 0.02237 1.83238 D57 -1.33404 -0.00001 0.00000 0.03417 0.03368 -1.30036 D58 -0.12346 0.00005 0.00000 0.00213 0.00228 -0.12118 D59 3.01567 0.00005 0.00000 0.01333 0.01359 3.02926 D60 -2.84708 0.00001 0.00000 0.04263 0.04248 -2.80460 D61 0.29204 0.00002 0.00000 0.05383 0.05379 0.34584 D62 0.15197 -0.00007 0.00000 -0.07413 -0.07447 0.07750 D63 -1.72144 -0.00007 0.00000 -0.05765 -0.05798 -1.77941 D64 1.95418 0.00001 0.00000 -0.05118 -0.05165 1.90254 D65 1.90532 -0.00007 0.00000 -0.04188 -0.04200 1.86332 D66 0.03191 -0.00007 0.00000 -0.02539 -0.02550 0.00640 D67 -2.57566 0.00001 0.00000 -0.01893 -0.01917 -2.59483 D68 -1.68571 -0.00006 0.00000 -0.08527 -0.08517 -1.77088 D69 2.72406 -0.00006 0.00000 -0.06879 -0.06867 2.65539 D70 0.11650 0.00002 0.00000 -0.06232 -0.06234 0.05416 D71 0.17015 0.00007 0.00000 0.02471 0.02452 0.19467 D72 -2.96927 0.00006 0.00000 0.01486 0.01457 -2.95471 D73 3.00420 -0.00001 0.00000 -0.02902 -0.02886 2.97534 D74 -0.15109 -0.00010 0.00000 -0.04031 -0.04010 -0.19119 D75 -1.93055 0.00004 0.00000 0.04333 0.04398 -1.88657 D76 0.07147 0.00010 0.00000 0.04016 0.03993 0.11140 D77 2.72588 0.00005 0.00000 0.03486 0.03475 2.76063 D78 1.19575 -0.00006 0.00000 0.03061 0.03120 1.22695 D79 -3.08542 0.00000 0.00000 0.02743 0.02715 -3.05827 D80 -0.43101 -0.00006 0.00000 0.02214 0.02197 -0.40904 Item Value Threshold Converged? Maximum Force 0.002658 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.360551 0.001800 NO RMS Displacement 0.066037 0.001200 NO Predicted change in Energy=-9.554666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120202 -0.055995 -0.061843 2 6 0 0.061339 0.050684 1.436119 3 6 0 1.208083 -0.026444 2.228233 4 6 0 1.172012 -0.034851 3.625347 5 6 0 -0.030354 -0.003864 4.343759 6 6 0 -0.078791 -0.115811 5.853551 7 8 0 -1.404548 -0.102877 6.366840 8 1 0 -1.784290 0.733481 6.113251 9 1 0 0.535285 0.679913 6.310060 10 1 0 0.338707 -1.074083 6.169134 11 1 0 -0.859014 0.559988 3.920690 12 1 0 2.085281 -0.303530 4.154736 13 1 0 2.145805 -0.291325 1.741855 14 1 0 -0.796256 0.589565 1.829852 15 1 0 0.928374 -0.716057 -0.386168 16 1 0 -0.814591 -0.444705 -0.477671 17 1 0 0.284529 0.938083 -0.502303 18 6 0 -1.094613 -1.769880 2.229125 19 6 0 -0.131146 -2.769715 1.732633 20 8 0 0.594482 -3.231596 2.840853 21 6 0 -0.013854 -2.783718 4.013641 22 8 0 0.325574 -3.188754 5.095079 23 6 0 -1.034349 -1.774473 3.630441 24 1 0 -1.848530 -1.563733 4.312201 25 8 0 0.086911 -3.180874 0.622771 26 1 0 -1.957704 -1.507568 1.632162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502909 0.000000 3 C 2.535508 1.395856 0.000000 4 C 3.834334 2.456345 1.397605 0.000000 5 C 4.408482 2.909597 2.451466 1.400985 0.000000 6 C 5.919042 4.422788 3.847981 2.556551 1.514711 7 O 6.607195 5.146301 4.894870 3.762854 2.447666 8 H 6.510157 5.074261 4.962373 3.939508 2.598282 9 H 6.427675 4.937191 4.196774 2.850262 2.157276 10 H 6.317383 4.872727 4.169421 2.871455 2.147923 11 H 4.147152 2.698061 2.735179 2.136849 1.087930 12 H 4.658578 3.407740 2.134870 1.089267 2.145098 13 H 2.722457 2.134349 1.089059 2.135790 3.404146 14 H 2.198898 1.086686 2.134373 2.736380 2.694158 15 H 1.092708 2.158789 2.718251 4.076230 4.878379 16 H 1.094462 2.162234 3.404125 4.577044 4.904646 17 H 1.099636 2.143542 3.039587 4.332634 4.946790 18 C 3.108329 2.297724 2.888248 3.177632 2.953496 19 C 3.263065 2.842467 3.092683 3.572123 3.805006 20 O 4.328398 3.609831 3.320363 3.341878 3.614886 21 C 4.905916 3.831854 3.504764 3.018827 2.799436 22 O 6.037400 4.894054 4.358650 3.581015 3.291609 23 C 4.233097 3.057249 3.170219 2.809686 2.156823 24 H 5.028065 3.811271 4.006128 3.454406 2.395819 25 O 3.199168 3.332440 3.712810 4.482228 4.894169 26 H 3.048674 2.557951 3.545594 3.992092 3.650830 6 7 8 9 10 6 C 0.000000 7 O 1.421712 0.000000 8 H 1.922879 0.952893 0.000000 9 H 1.103933 2.092591 2.328525 0.000000 10 H 1.091872 2.005310 2.788822 1.770595 0.000000 11 H 2.191210 2.592421 2.386118 2.769032 3.026586 12 H 2.757611 4.136735 4.459232 2.831090 2.775261 13 H 4.678213 5.833611 5.966991 4.940201 4.845526 14 H 4.147585 4.629660 4.398230 4.674765 4.783852 15 H 6.348918 7.170888 7.190421 6.851476 6.591500 16 H 6.382315 6.878389 6.765257 7.011436 6.775414 17 H 6.452873 7.149944 6.934510 6.821864 6.968488 18 C 4.111484 4.471649 4.672142 5.031112 4.249966 19 C 4.901827 5.496313 5.847656 5.770347 4.772680 20 O 4.386087 5.120311 5.664714 5.228653 3.974637 21 C 3.241483 3.828640 4.462454 4.191877 2.773680 22 O 3.190888 3.759433 4.568602 4.060387 2.371834 23 C 2.933678 3.227873 3.607852 3.958298 2.969982 24 H 2.757573 2.559836 2.919778 3.835096 2.910664 25 O 6.064909 6.685271 6.997781 6.888539 5.938360 26 H 4.825704 4.969539 5.013236 5.734353 5.103482 11 12 13 14 15 11 H 0.000000 12 H 3.077225 0.000000 13 H 3.808018 2.413672 0.000000 14 H 2.091989 3.808669 3.072367 0.000000 15 H 4.834467 4.704085 2.488175 3.096731 0.000000 16 H 4.511869 5.467027 3.703210 2.528777 1.766333 17 H 4.584050 5.145126 3.164180 2.593937 1.778820 18 C 2.888804 3.996234 3.594978 2.411518 3.470271 19 C 4.050223 4.106239 3.365562 3.425870 3.135189 20 O 4.201762 3.538692 3.501370 4.190173 4.105251 21 C 3.450117 3.252323 4.004643 4.093913 4.951902 22 O 4.103109 3.507896 4.790872 5.118193 6.043316 23 C 2.358961 3.488646 3.984955 2.981188 4.594091 24 H 2.375419 4.133736 4.917359 3.450512 5.523081 25 O 5.075933 4.974673 3.720334 4.056259 2.793089 26 H 3.274030 4.915162 4.281363 2.405413 3.609653 16 17 18 19 20 16 H 0.000000 17 H 1.766571 0.000000 18 C 3.026756 4.086049 0.000000 19 C 3.279972 4.349194 1.474599 0.000000 20 O 4.556847 5.353409 2.316002 1.402862 0.000000 21 C 5.126797 5.859572 2.319570 2.284065 1.395026 22 O 6.315483 6.954362 3.499118 3.419098 2.270613 23 C 4.323559 5.116343 1.402618 2.325501 2.323735 24 H 5.026344 5.829963 2.224881 3.325353 3.303776 25 O 3.083878 4.274418 2.442800 1.203492 2.275981 26 H 2.624459 3.945220 1.081711 2.222482 3.308604 21 22 23 24 25 21 C 0.000000 22 O 1.203650 0.000000 23 C 1.485540 2.448417 0.000000 24 H 2.223407 2.824945 1.082635 0.000000 25 O 3.415536 4.478678 3.504463 4.469113 0.000000 26 H 3.328447 4.475661 2.217418 2.682850 2.828298 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 -2.952918 -1.778686 -0.260021 2 6 0 -1.462872 -1.629244 -0.132880 3 6 0 -0.840205 -1.457263 1.104505 4 6 0 0.528757 -1.212199 1.243026 5 6 0 1.381836 -1.082178 0.139346 6 6 0 2.844718 -0.715708 0.280855 7 8 0 3.509057 -0.598449 -0.970611 8 1 0 3.450353 -1.452693 -1.388733 9 1 0 3.353230 -1.442742 0.937745 10 1 0 2.938579 0.267857 0.745587 11 1 0 1.164978 -1.681838 -0.742115 12 1 0 0.889933 -0.888168 2.218248 13 1 0 -1.474510 -1.309067 1.977285 14 1 0 -0.881876 -2.065616 -0.940908 15 1 0 -3.480846 -1.209612 0.509042 16 1 0 -3.313129 -1.435246 -1.234774 17 1 0 -3.233069 -2.837647 -0.163497 18 6 0 -0.859808 0.335861 -1.159627 19 6 0 -1.633079 1.205536 -0.254000 20 8 0 -0.716377 1.823656 0.609485 21 6 0 0.580622 1.600141 0.146956 22 8 0 1.527561 2.170399 0.623280 23 6 0 0.502270 0.574719 -0.925051 24 1 0 1.303400 0.508759 -1.650268 25 8 0 -2.815084 1.416278 -0.171259 26 1 0 -1.294212 0.005063 -2.093418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0295906 0.5827328 0.4465674 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 930.1790726724 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999936 0.006079 -0.000725 0.009475 Ang= 1.29 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) = -689.098052090 A.U. after 13 cycles NFock= 13 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 -0.000540349 -0.000029384 -0.000138302 2 6 -0.000674158 -0.000889468 0.000541315 3 6 -0.000504103 -0.000903960 0.001870078 4 6 -0.000455610 -0.001177639 -0.000794524 5 6 -0.000447702 -0.001759884 0.000342951 6 6 0.001948787 -0.002890017 0.001335185 7 8 0.006970668 -0.012031571 0.000539387 8 1 -0.009386122 0.015672739 -0.001925800 9 1 -0.000902870 0.000533096 -0.000578186 10 1 0.002151440 -0.000518297 0.000076276 11 1 -0.000038806 0.000847411 -0.000943108 12 1 -0.000125521 0.000633204 0.000249820 13 1 0.000055888 0.000792822 0.000122477 14 1 -0.000021540 0.000144573 0.000324446 15 1 0.000183504 -0.000265145 -0.000265122 16 1 0.000037583 0.000010863 0.000079834 17 1 0.000123109 -0.000184091 0.000023468 18 6 0.000151883 0.000731304 -0.001740825 19 6 -0.000019558 0.000873113 0.000107044 20 8 0.000734109 -0.002257241 0.000677638 21 6 0.001374932 0.000990039 -0.002066911 22 8 -0.000520435 -0.000029740 -0.000793457 23 6 0.000971175 0.001355573 0.002226836 24 1 -0.000673957 -0.000414274 -0.000211179 25 8 -0.000346951 0.000366396 0.001093710 26 1 -0.000045397 0.000399580 -0.000153051 ------------------------------------------------------------------- Cartesian Forces: Max 0.015672739 RMS 0.002762039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018009406 RMS 0.001606921 Search for a saddle point. Step number 20 out of a maximum of 156 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 --- -0.01442 0.00094 0.00324 0.00742 0.01288 Eigenvalues --- 0.01422 0.01707 0.01934 0.02120 0.02193 Eigenvalues --- 0.02606 0.03260 0.03465 0.03637 0.04116 Eigenvalues --- 0.04392 0.04705 0.04869 0.05430 0.05524 Eigenvalues --- 0.05894 0.06306 0.06312 0.06584 0.06728 Eigenvalues --- 0.07206 0.07845 0.07948 0.09149 0.10972 Eigenvalues --- 0.12458 0.12477 0.12647 0.14391 0.15715 Eigenvalues --- 0.15830 0.15955 0.15986 0.16007 0.16086 Eigenvalues --- 0.16498 0.17921 0.20287 0.21801 0.23182 Eigenvalues --- 0.24987 0.25046 0.32229 0.33774 0.34792 Eigenvalues --- 0.34813 0.34815 0.34822 0.34869 0.35097 Eigenvalues --- 0.35140 0.35180 0.35182 0.35453 0.35735 Eigenvalues --- 0.35738 0.35834 0.36418 0.37608 0.40261 Eigenvalues --- 0.40899 0.44154 0.44254 0.45403 0.47086 Eigenvalues --- 1.03531 1.03557 Eigenvectors required to have negative eigenvalues: R7 R14 D4 D7 D61 1 0.47409 0.44119 -0.19573 -0.19267 -0.18820 D1 D67 D12 D30 D69 1 -0.18386 -0.17783 -0.16824 0.16684 0.15740 RFO step: Lambda0=1.798413971D-04 Lambda=-1.76470630D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02515744 RMS(Int)= 0.00093370 Iteration 2 RMS(Cart)= 0.00094438 RMS(Int)= 0.00004200 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00004193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84009 0.00033 0.00000 0.00087 0.00087 2.84096 R2 2.06492 0.00037 0.00000 0.00141 0.00141 2.06633 R3 2.06823 -0.00007 0.00000 -0.00035 -0.00035 2.06788 R4 2.07801 -0.00016 0.00000 -0.00056 -0.00056 2.07745 R5 2.63779 0.00013 0.00000 -0.00431 -0.00433 2.63345 R6 2.05354 0.00021 0.00000 0.00032 0.00032 2.05386 R7 4.34207 -0.00214 0.00000 0.01072 0.01074 4.35281 R8 2.64109 -0.00154 0.00000 0.00199 0.00200 2.64310 R9 2.05802 -0.00020 0.00000 -0.00057 -0.00057 2.05746 R10 2.64748 -0.00123 0.00000 -0.00990 -0.00985 2.63762 R11 2.05842 -0.00014 0.00000 -0.00034 -0.00034 2.05807 R12 2.86239 -0.00063 0.00000 -0.00284 -0.00284 2.85955 R13 2.05589 0.00084 0.00000 0.00117 0.00117 2.05707 R14 4.07580 -0.00067 0.00000 0.05547 0.05543 4.13124 R15 2.68665 0.00178 0.00000 0.00196 0.00196 2.68861 R16 2.08613 -0.00036 0.00000 -0.00201 -0.00201 2.08412 R17 2.06334 0.00130 0.00000 0.00438 0.00438 2.06772 R18 1.80071 0.01801 0.00000 0.04165 0.04165 1.84235 R19 2.78659 -0.00025 0.00000 -0.00111 -0.00110 2.78549 R20 2.65056 0.00006 0.00000 -0.00610 -0.00610 2.64446 R21 2.04414 0.00022 0.00000 0.00023 0.00023 2.04437 R22 2.65102 0.00038 0.00000 0.00005 0.00004 2.65107 R23 2.27427 -0.00120 0.00000 -0.00109 -0.00109 2.27318 R24 2.63622 -0.00043 0.00000 -0.00136 -0.00138 2.63484 R25 2.27457 -0.00085 0.00000 -0.00035 -0.00035 2.27422 R26 2.80726 0.00036 0.00000 -0.00046 -0.00047 2.80679 R27 2.04588 0.00029 0.00000 0.00033 0.00033 2.04622 A1 1.94731 0.00023 0.00000 0.00140 0.00140 1.94870 A2 1.95029 -0.00014 0.00000 -0.00098 -0.00098 1.94930 A3 1.91869 0.00006 0.00000 0.00150 0.00150 1.92019 A4 1.88010 -0.00008 0.00000 -0.00214 -0.00214 1.87796 A5 1.89301 -0.00013 0.00000 -0.00080 -0.00080 1.89220 A6 1.87184 0.00005 0.00000 0.00094 0.00094 1.87279 A7 2.12882 0.00040 0.00000 0.00637 0.00638 2.13520 A8 2.01223 0.00002 0.00000 0.00235 0.00229 2.01452 A9 1.88331 -0.00053 0.00000 -0.00622 -0.00622 1.87710 A10 2.06024 -0.00033 0.00000 -0.00335 -0.00340 2.05684 A11 1.74535 0.00008 0.00000 0.00058 0.00058 1.74593 A12 1.44127 0.00016 0.00000 -0.00867 -0.00866 1.43261 A13 2.14886 0.00012 0.00000 0.00031 0.00021 2.14907 A14 2.05712 0.00012 0.00000 0.00294 0.00288 2.06000 A15 2.05693 -0.00016 0.00000 0.00085 0.00080 2.05773 A16 2.13486 -0.00001 0.00000 -0.00187 -0.00192 2.13294 A17 2.05520 0.00032 0.00000 0.00495 0.00484 2.06004 A18 2.06667 -0.00022 0.00000 0.00209 0.00200 2.06867 A19 2.13760 -0.00041 0.00000 0.00757 0.00752 2.14512 A20 2.05528 -0.00002 0.00000 -0.00088 -0.00102 2.05426 A21 1.78416 -0.00013 0.00000 -0.01328 -0.01331 1.77085 A22 1.98401 0.00021 0.00000 0.00251 0.00248 1.98650 A23 1.82771 0.00072 0.00000 0.00391 0.00401 1.83171 A24 1.51306 -0.00010 0.00000 -0.01060 -0.01064 1.50242 A25 1.97035 -0.00171 0.00000 -0.00779 -0.00784 1.96251 A26 1.91891 0.00029 0.00000 -0.00340 -0.00349 1.91543 A27 1.91849 -0.00035 0.00000 0.00103 0.00104 1.91953 A28 1.94213 -0.00008 0.00000 -0.00876 -0.00884 1.93329 A29 1.83402 0.00204 0.00000 0.01974 0.01976 1.85378 A30 1.87590 -0.00007 0.00000 0.00061 0.00063 1.87653 A31 1.85826 0.00581 0.00000 0.03177 0.03177 1.89003 A32 1.66325 0.00028 0.00000 -0.00785 -0.00779 1.65546 A33 1.90264 -0.00024 0.00000 -0.00051 -0.00056 1.90208 A34 1.58960 -0.00003 0.00000 -0.00717 -0.00718 1.58243 A35 1.88188 -0.00022 0.00000 0.00019 0.00013 1.88201 A36 2.09432 0.00008 0.00000 0.00069 0.00061 2.09493 A37 2.19744 0.00016 0.00000 0.00661 0.00662 2.20406 A38 1.87048 0.00110 0.00000 0.00479 0.00476 1.87523 A39 2.29232 -0.00063 0.00000 -0.00395 -0.00394 2.28838 A40 2.12036 -0.00047 0.00000 -0.00079 -0.00078 2.11957 A41 1.91013 -0.00144 0.00000 -0.00538 -0.00547 1.90466 A42 2.12272 -0.00067 0.00000 -0.00251 -0.00253 2.12019 A43 1.87635 0.00131 0.00000 0.00651 0.00640 1.88275 A44 2.28379 -0.00063 0.00000 -0.00355 -0.00357 2.28021 A45 1.92595 -0.00000 0.00000 -0.00650 -0.00658 1.91937 A46 1.72403 0.00055 0.00000 -0.00178 -0.00178 1.72226 A47 1.55280 0.00005 0.00000 -0.01278 -0.01270 1.54010 A48 1.86445 -0.00065 0.00000 -0.00125 -0.00130 1.86316 A49 2.20954 -0.00021 0.00000 0.00338 0.00323 2.21277 A50 2.07878 0.00063 0.00000 0.01034 0.01026 2.08904 D1 0.56272 -0.00000 0.00000 -0.02059 -0.02060 0.54211 D2 -3.01138 0.00013 0.00000 -0.00808 -0.00807 -3.01945 D3 -1.43803 0.00008 0.00000 -0.02026 -0.02025 -1.45828 D4 2.66879 -0.00004 0.00000 -0.02304 -0.02306 2.64573 D5 -0.90531 0.00009 0.00000 -0.01054 -0.01053 -0.91583 D6 0.66804 0.00004 0.00000 -0.02271 -0.02271 0.64533 D7 -1.53815 -0.00003 0.00000 -0.02150 -0.02152 -1.55966 D8 1.17094 0.00011 0.00000 -0.00899 -0.00898 1.16196 D9 2.74429 0.00005 0.00000 -0.02117 -0.02116 2.72312 D10 -3.05188 0.00012 0.00000 -0.00479 -0.00481 -3.05670 D11 -0.13022 0.00052 0.00000 0.01729 0.01727 -0.11295 D12 0.53351 -0.00011 0.00000 -0.01904 -0.01904 0.51447 D13 -2.82801 0.00029 0.00000 0.00303 0.00304 -2.82497 D14 -0.98259 -0.00029 0.00000 -0.00894 -0.00896 -0.99156 D15 1.93907 0.00012 0.00000 0.01313 0.01311 1.95218 D16 1.09061 0.00015 0.00000 -0.00016 -0.00016 1.09045 D17 3.02656 -0.00004 0.00000 -0.00324 -0.00328 3.02328 D18 -1.00831 0.00005 0.00000 0.00059 0.00056 -1.00774 D19 -1.15152 -0.00010 0.00000 -0.00484 -0.00486 -1.15637 D20 0.78443 -0.00029 0.00000 -0.00793 -0.00797 0.77646 D21 3.03275 -0.00020 0.00000 -0.00409 -0.00413 3.02862 D22 3.08462 0.00022 0.00000 -0.00027 -0.00025 3.08438 D23 -1.26261 0.00003 0.00000 -0.00335 -0.00336 -1.26597 D24 0.98570 0.00012 0.00000 0.00048 0.00048 0.98618 D25 0.03211 -0.00002 0.00000 -0.00483 -0.00489 0.02722 D26 2.92450 0.00041 0.00000 0.01945 0.01942 2.94392 D27 -2.88958 -0.00045 0.00000 -0.02715 -0.02718 -2.91676 D28 0.00282 -0.00003 0.00000 -0.00287 -0.00288 -0.00006 D29 3.06083 0.00060 0.00000 0.00936 0.00932 3.07014 D30 -0.59049 0.00017 0.00000 0.03048 0.03044 -0.56004 D31 1.02765 -0.00001 0.00000 0.01088 0.01083 1.03848 D32 0.16999 0.00010 0.00000 -0.01546 -0.01548 0.15451 D33 2.80186 -0.00033 0.00000 0.00566 0.00564 2.80751 D34 -1.86319 -0.00051 0.00000 -0.01394 -0.01397 -1.87715 D35 -3.10928 -0.00100 0.00000 0.00547 0.00550 -3.10378 D36 0.99385 0.00013 0.00000 0.02531 0.02531 1.01916 D37 -1.06784 0.00025 0.00000 0.02600 0.02601 -1.04183 D38 0.52326 -0.00054 0.00000 -0.01389 -0.01388 0.50938 D39 -1.65680 0.00060 0.00000 0.00596 0.00593 -1.65087 D40 2.56470 0.00072 0.00000 0.00664 0.00663 2.57133 D41 -1.09761 -0.00082 0.00000 -0.00441 -0.00439 -1.10199 D42 3.00552 0.00032 0.00000 0.01544 0.01542 3.02094 D43 0.94383 0.00044 0.00000 0.01612 0.01612 0.95995 D44 -0.92838 -0.00031 0.00000 -0.02095 -0.02098 -0.94937 D45 1.02106 -0.00079 0.00000 -0.02519 -0.02527 0.99579 D46 3.10335 -0.00010 0.00000 -0.01696 -0.01704 3.08631 D47 3.10893 -0.00013 0.00000 -0.02474 -0.02473 3.08420 D48 -1.22482 -0.00061 0.00000 -0.02899 -0.02902 -1.25384 D49 0.85748 0.00008 0.00000 -0.02075 -0.02079 0.83669 D50 1.12586 -0.00036 0.00000 -0.02477 -0.02470 1.10115 D51 3.07530 -0.00084 0.00000 -0.02901 -0.02899 3.04630 D52 -1.12559 -0.00015 0.00000 -0.02078 -0.02077 -1.14636 D53 -1.06545 -0.00065 0.00000 -0.12360 -0.12364 -1.18909 D54 1.10192 -0.00162 0.00000 -0.14078 -0.14073 0.96119 D55 3.12698 -0.00058 0.00000 -0.13320 -0.13322 2.99376 D56 1.83238 0.00003 0.00000 -0.00016 -0.00016 1.83222 D57 -1.30036 -0.00026 0.00000 -0.00789 -0.00790 -1.30826 D58 -0.12118 0.00023 0.00000 0.00335 0.00339 -0.11779 D59 3.02926 -0.00005 0.00000 -0.00438 -0.00435 3.02491 D60 -2.80460 0.00016 0.00000 -0.01300 -0.01298 -2.81758 D61 0.34584 -0.00012 0.00000 -0.02074 -0.02072 0.32512 D62 0.07750 0.00015 0.00000 0.01518 0.01511 0.09261 D63 -1.77941 -0.00016 0.00000 0.02057 0.02053 -1.75889 D64 1.90254 0.00010 0.00000 -0.00603 -0.00610 1.89644 D65 1.86332 0.00027 0.00000 0.00617 0.00612 1.86944 D66 0.00640 -0.00004 0.00000 0.01156 0.01154 0.01794 D67 -2.59483 0.00022 0.00000 -0.01504 -0.01509 -2.60992 D68 -1.77088 0.00032 0.00000 0.02161 0.02162 -1.74926 D69 2.65539 0.00000 0.00000 0.02701 0.02703 2.68243 D70 0.05416 0.00026 0.00000 0.00040 0.00041 0.05456 D71 0.19467 -0.00050 0.00000 -0.01898 -0.01896 0.17572 D72 -2.95471 -0.00025 0.00000 -0.01219 -0.01215 -2.96685 D73 2.97534 -0.00002 0.00000 0.00932 0.00929 2.98463 D74 -0.19119 0.00046 0.00000 0.02599 0.02599 -0.16520 D75 -1.88657 -0.00015 0.00000 -0.01440 -0.01440 -1.90096 D76 0.11140 -0.00013 0.00000 -0.02258 -0.02266 0.08874 D77 2.76063 -0.00064 0.00000 -0.00054 -0.00053 2.76010 D78 1.22695 0.00040 0.00000 0.00441 0.00442 1.23137 D79 -3.05827 0.00042 0.00000 -0.00378 -0.00384 -3.06211 D80 -0.40904 -0.00009 0.00000 0.01827 0.01829 -0.39075 Item Value Threshold Converged? Maximum Force 0.018009 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.150185 0.001800 NO RMS Displacement 0.024969 0.001200 NO Predicted change in Energy=-8.511877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119468 -0.056684 -0.054582 2 6 0 0.068888 0.044277 1.444541 3 6 0 1.212224 -0.042730 2.236521 4 6 0 1.174978 -0.049986 3.634671 5 6 0 -0.024257 -0.001886 4.347199 6 6 0 -0.088577 -0.099438 5.855887 7 8 0 -1.424278 -0.075143 6.345307 8 1 0 -1.792954 0.812955 6.184521 9 1 0 0.508183 0.710690 6.307431 10 1 0 0.341199 -1.049378 6.187797 11 1 0 -0.852826 0.549772 3.906639 12 1 0 2.087830 -0.308038 4.169664 13 1 0 2.153151 -0.295664 1.750640 14 1 0 -0.788675 0.576558 1.847678 15 1 0 0.934633 -0.704728 -0.388037 16 1 0 -0.811933 -0.459127 -0.464421 17 1 0 0.266306 0.940185 -0.494165 18 6 0 -1.099529 -1.781110 2.224574 19 6 0 -0.137068 -2.773231 1.712625 20 8 0 0.595132 -3.253320 2.808748 21 6 0 0.002955 -2.800973 3.987210 22 8 0 0.353252 -3.209632 5.063600 23 6 0 -1.032797 -1.800926 3.622231 24 1 0 -1.838823 -1.587019 4.312917 25 8 0 0.070214 -3.171472 0.596632 26 1 0 -1.958153 -1.502094 1.628524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503369 0.000000 3 C 2.538397 1.393564 0.000000 4 C 3.837282 2.455401 1.398666 0.000000 5 C 4.404468 2.904520 2.446532 1.395770 0.000000 6 C 5.914284 4.416495 3.846442 2.555938 1.513206 7 O 6.583469 5.124580 4.882041 3.755571 2.440873 8 H 6.583315 5.150217 5.034879 4.006872 2.677313 9 H 6.419904 4.927960 4.199479 2.857777 2.152618 10 H 6.324705 4.875317 4.169486 2.865733 2.149093 11 H 4.123640 2.677127 2.721174 2.132056 1.088552 12 H 4.667106 3.409773 2.138719 1.089086 2.141533 13 H 2.729798 2.133871 1.088760 2.136997 3.401402 14 H 2.200980 1.086857 2.130332 2.727973 2.677039 15 H 1.093456 2.160755 2.720956 4.082724 4.882204 16 H 1.094274 2.161804 3.400835 4.573595 4.897059 17 H 1.099337 2.144809 3.052463 4.342052 4.940722 18 C 3.107113 2.303408 2.892457 3.187247 2.971092 19 C 3.250917 2.837718 3.090419 3.582149 3.825450 20 O 4.317800 3.607234 3.319056 3.358529 3.649972 21 C 4.886796 3.816407 3.483553 3.010955 2.822272 22 O 6.015939 4.875077 4.331221 3.563767 3.308380 23 C 4.229544 3.059546 3.170420 2.817839 2.186156 24 H 5.025124 3.811571 4.000643 3.450433 2.409662 25 O 3.182516 3.325657 3.712471 4.493758 4.911411 26 H 3.039501 2.556171 3.542696 3.993715 3.658111 6 7 8 9 10 6 C 0.000000 7 O 1.422750 0.000000 8 H 1.960959 0.974932 0.000000 9 H 1.102870 2.086475 2.306685 0.000000 10 H 1.094192 2.022585 2.832472 1.772015 0.000000 11 H 2.192058 2.581508 2.478277 2.764424 3.030950 12 H 2.761089 4.137943 4.514062 2.846601 2.770049 13 H 4.681550 5.827315 6.038218 4.948031 4.851765 14 H 4.124663 4.588831 4.457877 4.646421 4.770421 15 H 6.356093 7.162315 7.276098 6.856716 6.611546 16 H 6.371728 6.847978 6.840250 6.997796 6.777176 17 H 6.444372 7.118100 6.990107 6.809764 6.972273 18 C 4.127527 4.471714 4.784474 5.046140 4.279984 19 C 4.931343 5.513468 5.966620 5.802267 4.819500 20 O 4.438410 5.165857 5.799430 5.287884 4.042254 21 C 3.286126 3.876566 4.594991 4.239158 2.832857 22 O 3.239790 3.824579 4.695090 4.115829 2.435295 23 C 2.962403 3.247573 3.738388 3.986620 3.005798 24 H 2.767131 2.566754 3.043827 3.842655 2.925189 25 O 6.092813 6.698360 7.111368 6.919265 5.986472 26 H 4.830462 4.956739 5.113107 5.733359 5.126299 11 12 13 14 15 11 H 0.000000 12 H 3.074488 0.000000 13 H 3.794600 2.419938 0.000000 14 H 2.060134 3.801107 3.069939 0.000000 15 H 4.817989 4.718036 2.495207 3.099985 0.000000 16 H 4.486169 5.468656 3.704717 2.533572 1.765402 17 H 4.557626 5.160166 3.182240 2.594117 1.778668 18 C 2.884998 4.014047 3.607088 2.407753 3.481688 19 C 4.045783 4.130907 3.374150 3.415248 3.136882 20 O 4.214909 3.571404 3.506386 4.184081 4.102440 21 C 3.459240 3.254953 3.987751 4.075780 4.940147 22 O 4.114159 3.496732 4.765139 5.097194 6.027678 23 C 2.374670 3.502387 3.989853 2.976753 4.599421 24 H 2.388123 4.132181 4.916169 3.444020 5.528966 25 O 5.065156 5.003657 3.733715 4.043579 2.793138 26 H 3.259097 4.924748 4.286397 2.395099 3.615317 16 17 18 19 20 16 H 0.000000 17 H 1.766793 0.000000 18 C 3.010157 4.081972 0.000000 19 C 3.248084 4.338444 1.474018 0.000000 20 O 4.527801 5.348162 2.319598 1.402886 0.000000 21 C 5.095616 5.843658 2.315702 2.279060 1.394297 22 O 6.283467 6.936663 3.494469 3.414659 2.268209 23 C 4.306963 5.113323 1.399389 2.322564 2.328380 24 H 5.014938 5.824635 2.223826 3.326348 3.311075 25 O 3.043162 4.258405 2.439590 1.202914 2.275015 26 H 2.604231 3.926672 1.081832 2.222434 3.313455 21 22 23 24 25 21 C 0.000000 22 O 1.203465 0.000000 23 C 1.485290 2.446044 0.000000 24 H 2.229779 2.828708 1.082812 0.000000 25 O 3.411423 4.476089 3.499897 4.468298 0.000000 26 H 3.331130 4.478619 2.218209 2.688386 2.822392 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 -2.906702 -1.829270 -0.251564 2 6 0 -1.420324 -1.648858 -0.116464 3 6 0 -0.802470 -1.451165 1.116903 4 6 0 0.563553 -1.183595 1.253483 5 6 0 1.411700 -1.062339 0.151613 6 6 0 2.871779 -0.684759 0.275694 7 8 0 3.514423 -0.577365 -0.989096 8 1 0 3.568909 -1.468287 -1.381248 9 1 0 3.392141 -1.414792 0.918032 10 1 0 2.965124 0.296788 0.750149 11 1 0 1.185720 -1.660765 -0.729162 12 1 0 0.926562 -0.858583 2.227495 13 1 0 -1.437015 -1.321372 1.992062 14 1 0 -0.824025 -2.070893 -0.921182 15 1 0 -3.451705 -1.279325 0.520562 16 1 0 -3.269513 -1.481781 -1.223704 17 1 0 -3.165697 -2.894357 -0.167575 18 6 0 -0.861915 0.324091 -1.165911 19 6 0 -1.663281 1.174414 -0.267306 20 8 0 -0.773212 1.827054 0.598677 21 6 0 0.531861 1.619283 0.154066 22 8 0 1.462143 2.209682 0.638145 23 6 0 0.488734 0.600755 -0.926130 24 1 0 1.299331 0.543190 -1.641743 25 8 0 -2.850905 1.352293 -0.197243 26 1 0 -1.287042 -0.034479 -2.093842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0234387 0.5812554 0.4458276 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 929.0982153538 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= 9.80D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999954 0.002658 0.000208 -0.009236 Ang= 1.10 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) = -689.098728630 A.U. after 13 cycles NFock= 13 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 0.000201376 -0.000121771 0.000064082 2 6 0.000405580 0.000171926 0.000018268 3 6 0.000034110 0.000346318 -0.000420106 4 6 0.000041246 -0.000038768 0.000317087 5 6 -0.000372039 -0.000099682 -0.000085435 6 6 -0.000130413 0.001242670 -0.000025127 7 8 -0.002417460 0.002502253 -0.001109659 8 1 0.002723313 -0.003987460 0.001009137 9 1 0.000398276 0.000050361 -0.000265467 10 1 -0.000557300 0.000094669 0.000341652 11 1 0.000052011 -0.000107820 0.000106105 12 1 0.000010879 -0.000087052 -0.000081275 13 1 -0.000032724 -0.000102237 -0.000030067 14 1 -0.000099721 -0.000106785 -0.000207928 15 1 -0.000107797 0.000047564 0.000085857 16 1 -0.000097856 0.000065175 -0.000012821 17 1 0.000032579 0.000003535 -0.000016689 18 6 -0.000258691 -0.000375910 0.000186770 19 6 -0.000111755 0.000018330 -0.000330690 20 8 -0.000075792 0.000250107 0.000224034 21 6 -0.000225291 -0.000584907 -0.000238027 22 8 0.000104697 0.000471703 0.000368774 23 6 0.000437647 0.000439324 -0.000032788 24 1 -0.000009661 -0.000258968 0.000084792 25 8 0.000017972 -0.000115388 -0.000036684 26 1 0.000036812 0.000282812 0.000086205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003987460 RMS 0.000740166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004827766 RMS 0.000433921 Search for a saddle point. Step number 21 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 19 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 --- -0.01674 -0.00036 0.00244 0.00711 0.01283 Eigenvalues --- 0.01421 0.01719 0.01904 0.02122 0.02187 Eigenvalues --- 0.02657 0.03258 0.03472 0.03630 0.04133 Eigenvalues --- 0.04401 0.04709 0.04871 0.05469 0.05538 Eigenvalues --- 0.05899 0.06306 0.06312 0.06599 0.06729 Eigenvalues --- 0.07230 0.07856 0.07946 0.09144 0.10965 Eigenvalues --- 0.12453 0.12458 0.12647 0.14415 0.15755 Eigenvalues --- 0.15852 0.15979 0.15987 0.16019 0.16107 Eigenvalues --- 0.16576 0.18003 0.20287 0.21808 0.23182 Eigenvalues --- 0.25001 0.25056 0.32226 0.33784 0.34800 Eigenvalues --- 0.34813 0.34816 0.34823 0.34873 0.35128 Eigenvalues --- 0.35147 0.35181 0.35183 0.35464 0.35736 Eigenvalues --- 0.35739 0.35860 0.37314 0.38115 0.40266 Eigenvalues --- 0.40898 0.44137 0.44255 0.45543 0.47103 Eigenvalues --- 1.03530 1.03559 Eigenvectors required to have negative eigenvalues: R7 R14 D4 D7 D61 1 0.48798 0.40324 -0.19581 -0.19308 -0.19156 D1 D12 D69 D67 D30 1 -0.18426 -0.16730 0.16699 -0.16670 0.16010 RFO step: Lambda0=8.551240786D-06 Lambda=-1.14375778D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08816309 RMS(Int)= 0.02813837 Iteration 2 RMS(Cart)= 0.02733056 RMS(Int)= 0.00260979 Iteration 3 RMS(Cart)= 0.00247022 RMS(Int)= 0.00038017 Iteration 4 RMS(Cart)= 0.00001240 RMS(Int)= 0.00038007 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84096 -0.00012 0.00000 -0.00119 -0.00119 2.83976 R2 2.06633 -0.00013 0.00000 -0.00189 -0.00189 2.06444 R3 2.06788 0.00006 0.00000 0.00046 0.00046 2.06833 R4 2.07745 0.00001 0.00000 0.00063 0.00063 2.07808 R5 2.63345 -0.00014 0.00000 0.00287 0.00330 2.63675 R6 2.05386 -0.00005 0.00000 -0.00070 -0.00070 2.05316 R7 4.35281 0.00037 0.00000 0.02368 0.02350 4.37631 R8 2.64310 0.00034 0.00000 -0.00524 -0.00494 2.63816 R9 2.05746 0.00001 0.00000 0.00039 0.00039 2.05784 R10 2.63762 0.00016 0.00000 0.01452 0.01443 2.65205 R11 2.05807 -0.00001 0.00000 -0.00004 -0.00004 2.05803 R12 2.85955 -0.00005 0.00000 0.00361 0.00361 2.86316 R13 2.05707 -0.00014 0.00000 -0.00047 -0.00047 2.05660 R14 4.13124 -0.00042 0.00000 -0.21533 -0.21532 3.91592 R15 2.68861 -0.00035 0.00000 0.00862 0.00862 2.69723 R16 2.08412 0.00014 0.00000 -0.00136 -0.00136 2.08276 R17 2.06772 -0.00020 0.00000 -0.00294 -0.00294 2.06478 R18 1.84235 -0.00483 0.00000 -0.04664 -0.04664 1.79572 R19 2.78549 0.00009 0.00000 -0.00553 -0.00559 2.77990 R20 2.64446 0.00003 0.00000 0.01150 0.01144 2.65590 R21 2.04437 -0.00000 0.00000 0.00004 0.00004 2.04440 R22 2.65107 0.00023 0.00000 0.01060 0.01028 2.66135 R23 2.27318 0.00007 0.00000 0.00035 0.00035 2.27353 R24 2.63484 -0.00013 0.00000 -0.00956 -0.00970 2.62514 R25 2.27422 0.00020 0.00000 0.00012 0.00012 2.27434 R26 2.80679 -0.00025 0.00000 0.00799 0.00822 2.81501 R27 2.04622 0.00001 0.00000 0.00127 0.00127 2.04749 A1 1.94870 -0.00006 0.00000 -0.00013 -0.00013 1.94858 A2 1.94930 -0.00002 0.00000 -0.00115 -0.00115 1.94815 A3 1.92019 0.00003 0.00000 -0.00035 -0.00035 1.91984 A4 1.87796 0.00005 0.00000 0.00222 0.00222 1.88018 A5 1.89220 0.00002 0.00000 -0.00107 -0.00107 1.89113 A6 1.87279 -0.00002 0.00000 0.00054 0.00054 1.87333 A7 2.13520 -0.00005 0.00000 -0.00574 -0.00593 2.12927 A8 2.01452 -0.00004 0.00000 -0.00090 -0.00091 2.01361 A9 1.87710 0.00007 0.00000 0.00714 0.00788 1.88498 A10 2.05684 0.00010 0.00000 0.01030 0.01051 2.06735 A11 1.74593 -0.00001 0.00000 0.00152 0.00093 1.74686 A12 1.43261 -0.00006 0.00000 -0.01699 -0.01713 1.41548 A13 2.14907 -0.00002 0.00000 -0.00265 -0.00212 2.14695 A14 2.06000 -0.00003 0.00000 -0.00127 -0.00165 2.05835 A15 2.05773 0.00003 0.00000 -0.00027 -0.00075 2.05698 A16 2.13294 -0.00000 0.00000 -0.00167 -0.00178 2.13117 A17 2.06004 -0.00009 0.00000 -0.00383 -0.00404 2.05600 A18 2.06867 0.00007 0.00000 -0.00036 -0.00050 2.06817 A19 2.14512 0.00003 0.00000 -0.02051 -0.02063 2.12448 A20 2.05426 -0.00000 0.00000 -0.00184 -0.00329 2.05097 A21 1.77085 0.00010 0.00000 0.01698 0.01655 1.78740 A22 1.98650 0.00004 0.00000 -0.00410 -0.00447 1.98202 A23 1.83171 -0.00027 0.00000 -0.01062 -0.01006 1.82165 A24 1.50242 0.00003 0.00000 0.05700 0.05680 1.55922 A25 1.96251 0.00006 0.00000 -0.00989 -0.00989 1.95262 A26 1.91543 -0.00020 0.00000 -0.00423 -0.00421 1.91121 A27 1.91953 0.00027 0.00000 0.00565 0.00562 1.92515 A28 1.93329 0.00051 0.00000 0.01292 0.01292 1.94621 A29 1.85378 -0.00065 0.00000 -0.00653 -0.00653 1.84725 A30 1.87653 0.00001 0.00000 0.00268 0.00269 1.87922 A31 1.89003 -0.00148 0.00000 -0.02144 -0.02144 1.86860 A32 1.65546 -0.00002 0.00000 -0.01719 -0.01709 1.63837 A33 1.90208 0.00002 0.00000 -0.01361 -0.01474 1.88734 A34 1.58243 -0.00001 0.00000 0.01484 0.01562 1.59805 A35 1.88201 -0.00005 0.00000 0.00273 0.00317 1.88519 A36 2.09493 0.00008 0.00000 0.01099 0.01083 2.10576 A37 2.20406 -0.00002 0.00000 -0.00666 -0.00698 2.19708 A38 1.87523 -0.00019 0.00000 -0.00236 -0.00248 1.87275 A39 2.28838 0.00017 0.00000 0.00862 0.00867 2.29704 A40 2.11957 0.00001 0.00000 -0.00626 -0.00622 2.11336 A41 1.90466 0.00013 0.00000 0.00345 0.00340 1.90806 A42 2.12019 0.00046 0.00000 0.00993 0.00973 2.12992 A43 1.88275 -0.00006 0.00000 0.00224 0.00258 1.88533 A44 2.28021 -0.00040 0.00000 -0.01225 -0.01243 2.26778 A45 1.91937 0.00004 0.00000 0.01840 0.01703 1.93639 A46 1.72226 -0.00016 0.00000 0.04138 0.04208 1.76434 A47 1.54010 0.00001 0.00000 0.01178 0.01264 1.55274 A48 1.86316 0.00016 0.00000 -0.00505 -0.00566 1.85750 A49 2.21277 0.00005 0.00000 -0.00939 -0.01027 2.20251 A50 2.08904 -0.00018 0.00000 -0.02200 -0.02326 2.06578 D1 0.54211 0.00002 0.00000 0.02516 0.02499 0.56711 D2 -3.01945 0.00006 0.00000 0.03722 0.03722 -2.98223 D3 -1.45828 0.00001 0.00000 0.02077 0.02093 -1.43735 D4 2.64573 0.00004 0.00000 0.02711 0.02695 2.67268 D5 -0.91583 0.00007 0.00000 0.03918 0.03918 -0.87665 D6 0.64533 0.00003 0.00000 0.02273 0.02289 0.66822 D7 -1.55966 0.00002 0.00000 0.02683 0.02666 -1.53300 D8 1.16196 0.00005 0.00000 0.03889 0.03890 1.20085 D9 2.72312 0.00001 0.00000 0.02244 0.02260 2.74573 D10 -3.05670 0.00011 0.00000 0.04087 0.04129 -3.01540 D11 -0.11295 -0.00002 0.00000 0.01584 0.01591 -0.09704 D12 0.51447 0.00011 0.00000 0.03118 0.03144 0.54591 D13 -2.82497 -0.00002 0.00000 0.00615 0.00606 -2.81892 D14 -0.99156 0.00017 0.00000 0.04828 0.04907 -0.94249 D15 1.95218 0.00003 0.00000 0.02326 0.02369 1.97587 D16 1.09045 0.00001 0.00000 -0.07559 -0.07567 1.01478 D17 3.02328 -0.00004 0.00000 -0.08252 -0.08194 2.94135 D18 -1.00774 -0.00006 0.00000 -0.08712 -0.08696 -1.09471 D19 -1.15637 0.00004 0.00000 -0.07323 -0.07314 -1.22952 D20 0.77646 -0.00001 0.00000 -0.08016 -0.07941 0.69705 D21 3.02862 -0.00003 0.00000 -0.08476 -0.08444 2.94418 D22 3.08438 -0.00005 0.00000 -0.08144 -0.08166 3.00272 D23 -1.26597 -0.00010 0.00000 -0.08837 -0.08792 -1.35390 D24 0.98618 -0.00013 0.00000 -0.09297 -0.09295 0.89323 D25 0.02722 -0.00000 0.00000 0.00875 0.00866 0.03588 D26 2.94392 -0.00010 0.00000 -0.02146 -0.02176 2.92216 D27 -2.91676 0.00014 0.00000 0.03385 0.03412 -2.88264 D28 -0.00006 0.00004 0.00000 0.00364 0.00370 0.00364 D29 3.07014 -0.00022 0.00000 0.00555 0.00515 3.07530 D30 -0.56004 -0.00006 0.00000 -0.05744 -0.05755 -0.61760 D31 1.03848 0.00003 0.00000 0.01673 0.01614 1.05462 D32 0.15451 -0.00010 0.00000 0.03634 0.03621 0.19072 D33 2.80751 0.00006 0.00000 -0.02665 -0.02649 2.78101 D34 -1.87715 0.00014 0.00000 0.04752 0.04720 -1.82995 D35 -3.10378 0.00050 0.00000 0.15785 0.15787 -2.94591 D36 1.01916 -0.00004 0.00000 0.15126 0.15126 1.17042 D37 -1.04183 -0.00010 0.00000 0.14715 0.14715 -0.89468 D38 0.50938 0.00035 0.00000 0.21784 0.21779 0.72717 D39 -1.65087 -0.00019 0.00000 0.21125 0.21118 -1.43969 D40 2.57133 -0.00025 0.00000 0.20714 0.20707 2.77840 D41 -1.10199 0.00043 0.00000 0.15943 0.15949 -0.94250 D42 3.02094 -0.00011 0.00000 0.15284 0.15289 -3.10936 D43 0.95995 -0.00017 0.00000 0.14873 0.14878 1.10873 D44 -0.94937 0.00004 0.00000 -0.07054 -0.07108 -1.02045 D45 0.99579 0.00015 0.00000 -0.05185 -0.05176 0.94403 D46 3.08631 -0.00003 0.00000 -0.07012 -0.07015 3.01616 D47 3.08420 0.00007 0.00000 -0.05072 -0.05109 3.03311 D48 -1.25384 0.00019 0.00000 -0.03203 -0.03177 -1.28560 D49 0.83669 0.00000 0.00000 -0.05030 -0.05016 0.78653 D50 1.10115 0.00004 0.00000 -0.06093 -0.06098 1.04017 D51 3.04630 0.00016 0.00000 -0.04224 -0.04166 3.00465 D52 -1.14636 -0.00003 0.00000 -0.06051 -0.06005 -1.20641 D53 -1.18909 -0.00043 0.00000 -0.40238 -0.40233 -1.59142 D54 0.96119 -0.00027 0.00000 -0.40545 -0.40547 0.55573 D55 2.99376 -0.00037 0.00000 -0.39935 -0.39938 2.59438 D56 1.83222 -0.00007 0.00000 -0.02291 -0.02386 1.80837 D57 -1.30826 -0.00002 0.00000 -0.01547 -0.01620 -1.32447 D58 -0.11779 -0.00007 0.00000 -0.00237 -0.00229 -0.12008 D59 3.02491 -0.00003 0.00000 0.00507 0.00536 3.03027 D60 -2.81758 -0.00009 0.00000 -0.01438 -0.01452 -2.83211 D61 0.32512 -0.00004 0.00000 -0.00694 -0.00687 0.31824 D62 0.09261 0.00002 0.00000 0.08412 0.08466 0.17727 D63 -1.75889 0.00011 0.00000 0.03147 0.03163 -1.72726 D64 1.89644 0.00009 0.00000 0.11075 0.11068 2.00712 D65 1.86944 -0.00002 0.00000 0.06038 0.06086 1.93030 D66 0.01794 0.00007 0.00000 0.00773 0.00783 0.02577 D67 -2.60992 0.00006 0.00000 0.08701 0.08688 -2.52304 D68 -1.74926 0.00003 0.00000 0.07932 0.07989 -1.66936 D69 2.68243 0.00012 0.00000 0.02667 0.02687 2.70929 D70 0.05456 0.00010 0.00000 0.10595 0.10592 0.16048 D71 0.17572 0.00007 0.00000 -0.00332 -0.00364 0.17207 D72 -2.96685 0.00003 0.00000 -0.00988 -0.01031 -2.97716 D73 2.98463 0.00015 0.00000 0.01651 0.01714 3.00177 D74 -0.16520 -0.00003 0.00000 0.00794 0.00829 -0.15691 D75 -1.90096 -0.00006 0.00000 -0.04453 -0.04389 -1.94486 D76 0.08874 -0.00003 0.00000 -0.00960 -0.00987 0.07886 D77 2.76010 0.00006 0.00000 -0.07820 -0.07757 2.68254 D78 1.23137 -0.00026 0.00000 -0.05401 -0.05352 1.17785 D79 -3.06211 -0.00023 0.00000 -0.01909 -0.01950 -3.08161 D80 -0.39075 -0.00014 0.00000 -0.08768 -0.08719 -0.47794 Item Value Threshold Converged? Maximum Force 0.004828 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.494497 0.001800 NO RMS Displacement 0.096642 0.001200 NO Predicted change in Energy=-1.133473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182459 -0.109520 -0.075511 2 6 0 0.102550 0.047922 1.416818 3 6 0 1.232859 -0.035467 2.230658 4 6 0 1.167401 -0.039228 3.625171 5 6 0 -0.054361 -0.001191 4.314659 6 6 0 -0.119541 -0.090884 5.825714 7 8 0 -1.454626 -0.289904 6.289574 8 1 0 -1.826537 0.570405 6.446198 9 1 0 0.331415 0.812426 6.267762 10 1 0 0.450686 -0.953260 6.179270 11 1 0 -0.859583 0.586944 3.878633 12 1 0 2.066017 -0.315154 4.175093 13 1 0 2.177583 -0.311844 1.764874 14 1 0 -0.757698 0.602705 1.781016 15 1 0 0.972964 -0.805548 -0.365523 16 1 0 -0.758590 -0.481392 -0.492766 17 1 0 0.387730 0.863068 -0.545841 18 6 0 -1.134165 -1.720237 2.257811 19 6 0 -0.234597 -2.743432 1.702952 20 8 0 0.547096 -3.234965 2.766309 21 6 0 0.043899 -2.752676 3.967960 22 8 0 0.450231 -3.141255 5.032094 23 6 0 -0.991413 -1.728074 3.655961 24 1 0 -1.778070 -1.554077 4.380416 25 8 0 -0.092212 -3.159654 0.583160 26 1 0 -2.012954 -1.403849 1.711890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502737 0.000000 3 C 2.535199 1.395308 0.000000 4 C 3.830156 2.453227 1.396053 0.000000 5 C 4.397887 2.902502 2.449729 1.403405 0.000000 6 C 5.908977 4.416668 3.841417 2.549761 1.515117 7 O 6.574716 5.126663 4.874640 3.746586 2.438110 8 H 6.857918 5.411934 5.243831 4.158547 2.830333 9 H 6.411652 4.916147 4.222527 2.899565 2.150675 10 H 6.317130 4.878987 4.128641 2.805808 2.153667 11 H 4.148032 2.697551 2.735239 2.136586 1.088303 12 H 4.653785 3.405159 2.133825 1.089064 2.148035 13 H 2.721851 2.134558 1.088964 2.134359 3.402864 14 H 2.199512 1.086486 2.138167 2.742078 2.697911 15 H 1.092456 2.159345 2.720427 4.068253 4.858651 16 H 1.094515 2.160613 3.403198 4.567533 4.882405 17 H 1.099671 2.144253 3.038183 4.338129 4.956497 18 C 3.126067 2.315842 2.905510 3.161119 2.889935 19 C 3.205363 2.826163 3.124896 3.601839 3.791225 20 O 4.239965 3.577163 3.315717 3.366772 3.635441 21 C 4.832714 3.788815 3.437306 2.956783 2.774982 22 O 5.945649 4.833421 4.255170 3.480853 3.260264 23 C 4.233387 3.060176 3.137481 2.741099 2.072214 24 H 5.077962 3.858243 3.999165 3.397199 2.320980 25 O 3.132508 3.319859 3.772347 4.536244 4.888907 26 H 3.112864 2.582647 3.560461 3.954427 3.546540 6 7 8 9 10 6 C 0.000000 7 O 1.427314 0.000000 8 H 1.932909 0.950253 0.000000 9 H 1.102151 2.098940 2.178800 0.000000 10 H 1.092636 2.020500 2.752917 1.771921 0.000000 11 H 2.190488 2.633548 2.743658 2.679039 3.062999 12 H 2.748001 4.106895 4.592832 2.942710 2.652018 13 H 4.670763 5.802269 6.223032 4.994829 4.783355 14 H 4.153058 4.648607 4.786165 4.621800 4.819322 15 H 6.327379 7.102773 7.491995 6.857834 6.567260 16 H 6.362710 6.820651 7.099015 6.968990 6.797138 17 H 6.462513 7.172623 7.340112 6.814024 6.966358 18 C 4.051443 4.289949 4.823796 4.964072 4.298587 19 C 4.903715 5.342787 6.001181 5.813947 4.869472 20 O 4.437297 5.009358 5.801427 5.356124 4.106552 21 C 3.250093 3.701448 4.547864 4.252259 2.879803 22 O 3.203004 3.652388 4.578185 4.143982 2.470492 23 C 2.854537 3.036251 3.710237 3.876276 3.007836 24 H 2.642071 2.312495 2.963651 3.689490 2.926467 25 O 6.074740 6.531064 7.162153 6.947775 6.039814 26 H 4.715129 4.744238 5.132845 5.582464 5.121527 11 12 13 14 15 11 H 0.000000 12 H 3.075842 0.000000 13 H 3.807909 2.412802 0.000000 14 H 2.100149 3.814111 3.074498 0.000000 15 H 4.828056 4.696003 2.496686 3.096127 0.000000 16 H 4.501186 5.458476 3.707668 2.518999 1.766224 17 H 4.605215 5.147046 3.150142 2.606542 1.777440 18 C 2.832940 3.986401 3.632387 2.401067 3.486908 19 C 4.026860 4.159428 3.425649 3.387678 3.080939 20 O 4.221729 3.580096 3.493708 4.171451 3.986452 21 C 3.460827 3.173859 3.919676 4.084589 4.840820 22 O 4.116498 3.366313 4.654465 5.103512 5.904493 23 C 2.329435 3.407890 3.952777 3.000428 4.569700 24 H 2.383144 4.044019 4.902182 3.528419 5.536462 25 O 5.048366 5.064693 3.828634 4.004133 2.752529 26 H 3.160427 4.887804 4.330806 2.367848 3.686368 16 17 18 19 20 16 H 0.000000 17 H 1.767609 0.000000 18 C 3.039979 4.104887 0.000000 19 C 3.195711 4.295487 1.471060 0.000000 20 O 4.461900 5.271585 2.319398 1.408325 0.000000 21 C 5.069596 5.793637 2.319132 2.282084 1.389163 22 O 6.249816 6.866722 3.496605 3.422052 2.269790 23 C 4.338244 5.125543 1.405440 2.327652 2.330067 24 H 5.092926 5.899261 2.224337 3.311448 3.291978 25 O 2.962223 4.205625 2.441730 1.203099 2.276077 26 H 2.699048 3.999943 1.081851 2.226458 3.319434 21 22 23 24 25 21 C 0.000000 22 O 1.203528 0.000000 23 C 1.489639 2.443186 0.000000 24 H 2.219534 2.812320 1.083485 0.000000 25 O 3.411895 4.481919 3.507148 4.454116 0.000000 26 H 3.337639 4.484375 2.219928 2.683052 2.836571 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 -2.973354 -1.705890 -0.218927 2 6 0 -1.476559 -1.618708 -0.117824 3 6 0 -0.825586 -1.471851 1.107554 4 6 0 0.547107 -1.242210 1.216848 5 6 0 1.371564 -1.099603 0.090137 6 6 0 2.844163 -0.766721 0.217488 7 8 0 3.421774 -0.419914 -1.040811 8 1 0 3.760740 -1.221457 -1.422403 9 1 0 3.373466 -1.612481 0.685746 10 1 0 2.981274 0.106739 0.859457 11 1 0 1.135899 -1.702412 -0.784785 12 1 0 0.934940 -0.934323 2.186824 13 1 0 -1.437910 -1.327992 1.996491 14 1 0 -0.927628 -2.057992 -0.946170 15 1 0 -3.464798 -1.111573 0.554850 16 1 0 -3.333274 -1.351762 -1.190017 17 1 0 -3.297362 -2.751161 -0.110742 18 6 0 -0.800249 0.328995 -1.172424 19 6 0 -1.617847 1.197286 -0.311249 20 8 0 -0.749128 1.806186 0.615005 21 6 0 0.566176 1.551242 0.247917 22 8 0 1.496578 2.080380 0.798232 23 6 0 0.550970 0.551261 -0.856090 24 1 0 1.381211 0.540426 -1.552166 25 8 0 -2.799858 1.420905 -0.294165 26 1 0 -1.179801 -0.019272 -2.123766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0480746 0.5851300 0.4556309 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 933.9015949596 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-13362/556231/Gau-23586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.014926 0.000907 0.008852 Ang= -1.99 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) = -689.098194306 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 -0.000854636 0.000762746 -0.000134702 2 6 -0.003871967 -0.002593106 -0.000257906 3 6 0.001237279 -0.000793163 0.004918944 4 6 0.003642810 0.000618327 -0.004612335 5 6 -0.004352633 -0.005409014 -0.000188531 6 6 0.001109302 -0.002709824 0.000582673 7 8 0.008909214 -0.010832725 -0.001746302 8 1 -0.010236154 0.015963059 0.002790384 9 1 -0.001406841 -0.000392831 0.000547777 10 1 0.002040086 -0.000152269 -0.001397573 11 1 -0.000026502 0.001201564 0.000316828 12 1 -0.000067199 0.000583176 0.000304682 13 1 0.000059997 0.000648556 -0.000009034 14 1 0.000762102 0.001023314 0.000357898 15 1 0.000229394 -0.000403860 -0.000237347 16 1 0.000366830 -0.000025482 0.000102710 17 1 0.000041814 0.000024617 0.000085600 18 6 0.002266688 0.001397443 -0.004614346 19 6 -0.001107166 0.000858494 0.000314996 20 8 0.000664917 -0.000450459 0.000693912 21 6 -0.000612303 -0.001093407 0.000231064 22 8 0.000780514 -0.000660669 -0.000696402 23 6 0.002237087 0.005005462 0.004074432 24 1 -0.001463970 -0.001174323 -0.000931416 25 8 -0.000313454 -0.000350950 -0.000121824 26 1 -0.000035208 -0.001044678 -0.000374181 ------------------------------------------------------------------- Cartesian Forces: Max 0.015963059 RMS 0.003220745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018918696 RMS 0.001760054 Search for a saddle point. Step number 22 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 18 19 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 --- -0.02075 0.00158 0.00280 0.00687 0.01278 Eigenvalues --- 0.01417 0.01710 0.01883 0.02120 0.02184 Eigenvalues --- 0.02641 0.03253 0.03482 0.03625 0.04134 Eigenvalues --- 0.04400 0.04710 0.04872 0.05476 0.05565 Eigenvalues --- 0.05884 0.06306 0.06312 0.06606 0.06727 Eigenvalues --- 0.07236 0.07858 0.07943 0.09140 0.10945 Eigenvalues --- 0.12441 0.12452 0.12639 0.14428 0.15707 Eigenvalues --- 0.15824 0.15967 0.15986 0.16011 0.16111 Eigenvalues --- 0.16543 0.18019 0.20269 0.21804 0.23169 Eigenvalues --- 0.25001 0.25058 0.32224 0.33780 0.34801 Eigenvalues --- 0.34813 0.34816 0.34823 0.34874 0.35128 Eigenvalues --- 0.35149 0.35181 0.35183 0.35463 0.35736 Eigenvalues --- 0.35739 0.35862 0.37345 0.38463 0.40252 Eigenvalues --- 0.40879 0.44133 0.44277 0.45608 0.47109 Eigenvalues --- 1.03530 1.03559 Eigenvectors required to have negative eigenvalues: R14 R7 D61 D4 D7 1 0.45895 0.45770 -0.18937 -0.18198 -0.17954 D67 D30 D1 D69 D12 1 -0.17943 0.17522 -0.17090 0.16170 -0.15915 RFO step: Lambda0=1.078041564D-03 Lambda=-1.97677313D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04304113 RMS(Int)= 0.00164759 Iteration 2 RMS(Cart)= 0.00173905 RMS(Int)= 0.00008865 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00008849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83976 0.00013 0.00000 -0.00205 -0.00205 2.83771 R2 2.06444 0.00049 0.00000 0.00162 0.00162 2.06606 R3 2.06833 -0.00035 0.00000 -0.00081 -0.00081 2.06752 R4 2.07808 -0.00001 0.00000 -0.00001 -0.00001 2.07806 R5 2.63675 0.00246 0.00000 -0.00749 -0.00739 2.62936 R6 2.05316 0.00004 0.00000 -0.00043 -0.00043 2.05273 R7 4.37631 -0.00249 0.00000 0.07623 0.07615 4.45245 R8 2.63816 -0.00340 0.00000 0.00471 0.00473 2.64289 R9 2.05784 -0.00011 0.00000 -0.00031 -0.00031 2.05753 R10 2.65205 0.00301 0.00000 -0.00689 -0.00696 2.64509 R11 2.05803 -0.00005 0.00000 -0.00011 -0.00011 2.05792 R12 2.86316 0.00065 0.00000 -0.00113 -0.00113 2.86203 R13 2.05660 0.00054 0.00000 0.00064 0.00064 2.05723 R14 3.91592 -0.00121 0.00000 0.11497 0.11505 4.03097 R15 2.69723 0.00086 0.00000 -0.00507 -0.00507 2.69216 R16 2.08276 -0.00068 0.00000 -0.00047 -0.00047 2.08229 R17 2.06478 0.00073 0.00000 0.00227 0.00227 2.06705 R18 1.79572 0.01892 0.00000 0.03334 0.03334 1.82906 R19 2.77990 -0.00104 0.00000 -0.00319 -0.00319 2.77671 R20 2.65590 0.00287 0.00000 -0.00921 -0.00917 2.64673 R21 2.04440 -0.00009 0.00000 -0.00081 -0.00081 2.04359 R22 2.66135 0.00069 0.00000 -0.00051 -0.00059 2.66076 R23 2.27353 0.00020 0.00000 0.00027 0.00027 2.27380 R24 2.62514 -0.00003 0.00000 0.00088 0.00083 2.62597 R25 2.27434 -0.00014 0.00000 0.00015 0.00015 2.27449 R26 2.81501 0.00157 0.00000 0.00086 0.00090 2.81591 R27 2.04749 0.00025 0.00000 -0.00020 -0.00020 2.04729 A1 1.94858 0.00016 0.00000 0.00004 0.00004 1.94861 A2 1.94815 0.00005 0.00000 -0.00038 -0.00038 1.94777 A3 1.91984 -0.00013 0.00000 0.00104 0.00104 1.92088 A4 1.88018 -0.00017 0.00000 -0.00213 -0.00213 1.87806 A5 1.89113 0.00002 0.00000 0.00111 0.00111 1.89224 A6 1.87333 0.00008 0.00000 0.00032 0.00032 1.87365 A7 2.12927 0.00020 0.00000 0.01156 0.01143 2.14070 A8 2.01361 -0.00003 0.00000 0.00357 0.00345 2.01706 A9 1.88498 -0.00034 0.00000 -0.00589 -0.00568 1.87929 A10 2.06735 -0.00033 0.00000 -0.00471 -0.00485 2.06250 A11 1.74686 0.00022 0.00000 -0.01012 -0.01019 1.73667 A12 1.41548 0.00047 0.00000 -0.01199 -0.01204 1.40344 A13 2.14695 0.00034 0.00000 0.00326 0.00316 2.15011 A14 2.05835 -0.00008 0.00000 0.00148 0.00139 2.05974 A15 2.05698 -0.00013 0.00000 0.00035 0.00023 2.05720 A16 2.13117 -0.00023 0.00000 0.00368 0.00344 2.13460 A17 2.05600 0.00052 0.00000 0.00208 0.00211 2.05810 A18 2.06817 -0.00018 0.00000 -0.00080 -0.00081 2.06736 A19 2.12448 -0.00086 0.00000 0.00782 0.00789 2.13238 A20 2.05097 0.00021 0.00000 0.00219 0.00186 2.05283 A21 1.78740 -0.00019 0.00000 -0.01009 -0.01011 1.77729 A22 1.98202 -0.00018 0.00000 -0.00020 -0.00015 1.98188 A23 1.82165 0.00183 0.00000 0.01226 0.01220 1.83386 A24 1.55922 0.00001 0.00000 -0.02314 -0.02311 1.53611 A25 1.95262 0.00074 0.00000 0.00872 0.00871 1.96133 A26 1.91121 0.00048 0.00000 -0.00097 -0.00097 1.91025 A27 1.92515 -0.00167 0.00000 -0.00593 -0.00599 1.91916 A28 1.94621 -0.00210 0.00000 -0.01505 -0.01503 1.93118 A29 1.84725 0.00229 0.00000 0.01250 0.01250 1.85975 A30 1.87922 0.00024 0.00000 0.00072 0.00074 1.87996 A31 1.86860 0.00508 0.00000 0.01921 0.01921 1.88781 A32 1.63837 0.00051 0.00000 -0.00548 -0.00557 1.63280 A33 1.88734 -0.00043 0.00000 -0.00390 -0.00397 1.88337 A34 1.59805 0.00026 0.00000 -0.01959 -0.01938 1.57867 A35 1.88519 0.00008 0.00000 0.00245 0.00249 1.88768 A36 2.10576 -0.00038 0.00000 -0.00339 -0.00371 2.10205 A37 2.19708 0.00012 0.00000 0.01433 0.01412 2.21120 A38 1.87275 0.00041 0.00000 0.00054 0.00053 1.87328 A39 2.29704 -0.00026 0.00000 -0.00279 -0.00283 2.29422 A40 2.11336 -0.00015 0.00000 0.00236 0.00232 2.11567 A41 1.90806 0.00031 0.00000 -0.00139 -0.00142 1.90663 A42 2.12992 -0.00139 0.00000 -0.00426 -0.00431 2.12561 A43 1.88533 0.00001 0.00000 -0.00119 -0.00110 1.88423 A44 2.26778 0.00139 0.00000 0.00542 0.00538 2.27316 A45 1.93639 -0.00001 0.00000 -0.00350 -0.00362 1.93277 A46 1.76434 0.00093 0.00000 -0.01914 -0.01904 1.74530 A47 1.55274 0.00037 0.00000 -0.00759 -0.00752 1.54522 A48 1.85750 -0.00083 0.00000 0.00073 0.00059 1.85808 A49 2.20251 -0.00036 0.00000 0.00343 0.00331 2.20581 A50 2.06578 0.00052 0.00000 0.01374 0.01353 2.07931 D1 0.56711 0.00027 0.00000 -0.04276 -0.04283 0.52428 D2 -2.98223 -0.00026 0.00000 -0.01628 -0.01624 -2.99846 D3 -1.43735 0.00012 0.00000 -0.03169 -0.03166 -1.46902 D4 2.67268 0.00019 0.00000 -0.04572 -0.04579 2.62689 D5 -0.87665 -0.00033 0.00000 -0.01924 -0.01920 -0.89585 D6 0.66822 0.00004 0.00000 -0.03465 -0.03462 0.63360 D7 -1.53300 0.00024 0.00000 -0.04488 -0.04495 -1.57795 D8 1.20085 -0.00029 0.00000 -0.01840 -0.01836 1.18250 D9 2.74573 0.00009 0.00000 -0.03381 -0.03378 2.71194 D10 -3.01540 -0.00043 0.00000 -0.01569 -0.01565 -3.03106 D11 -0.09704 0.00017 0.00000 0.01114 0.01117 -0.08588 D12 0.54591 0.00004 0.00000 -0.04494 -0.04488 0.50103 D13 -2.81892 0.00064 0.00000 -0.01811 -0.01806 -2.83697 D14 -0.94249 -0.00058 0.00000 -0.02523 -0.02517 -0.96766 D15 1.97587 0.00003 0.00000 0.00160 0.00165 1.97752 D16 1.01478 0.00008 0.00000 0.03276 0.03277 1.04755 D17 2.94135 0.00028 0.00000 0.03257 0.03261 2.97396 D18 -1.09471 0.00040 0.00000 0.03842 0.03849 -1.05622 D19 -1.22952 -0.00011 0.00000 0.02787 0.02791 -1.20160 D20 0.69705 0.00009 0.00000 0.02769 0.02776 0.72481 D21 2.94418 0.00021 0.00000 0.03354 0.03363 2.97781 D22 3.00272 0.00019 0.00000 0.03325 0.03323 3.03595 D23 -1.35390 0.00039 0.00000 0.03306 0.03307 -1.32083 D24 0.89323 0.00051 0.00000 0.03891 0.03895 0.93218 D25 0.03588 0.00019 0.00000 0.00152 0.00154 0.03743 D26 2.92216 0.00068 0.00000 0.02370 0.02375 2.94591 D27 -2.88264 -0.00042 0.00000 -0.02542 -0.02538 -2.90802 D28 0.00364 0.00007 0.00000 -0.00325 -0.00317 0.00047 D29 3.07530 0.00165 0.00000 0.01700 0.01699 3.09229 D30 -0.61760 -0.00006 0.00000 0.03664 0.03670 -0.58090 D31 1.05462 -0.00010 0.00000 0.00487 0.00493 1.05956 D32 0.19072 0.00106 0.00000 -0.00574 -0.00574 0.18498 D33 2.78101 -0.00065 0.00000 0.01390 0.01396 2.79498 D34 -1.82995 -0.00069 0.00000 -0.01786 -0.01780 -1.84775 D35 -2.94591 -0.00243 0.00000 -0.06015 -0.06020 -3.00611 D36 1.17042 -0.00059 0.00000 -0.04622 -0.04626 1.12416 D37 -0.89468 -0.00018 0.00000 -0.04294 -0.04299 -0.93767 D38 0.72717 -0.00090 0.00000 -0.07965 -0.07963 0.64754 D39 -1.43969 0.00094 0.00000 -0.06571 -0.06569 -1.50538 D40 2.77840 0.00135 0.00000 -0.06243 -0.06243 2.71598 D41 -0.94250 -0.00170 0.00000 -0.05909 -0.05905 -1.00155 D42 -3.10936 0.00014 0.00000 -0.04515 -0.04511 3.12872 D43 1.10873 0.00054 0.00000 -0.04187 -0.04184 1.06689 D44 -1.02045 -0.00001 0.00000 0.01714 0.01712 -1.00333 D45 0.94403 -0.00049 0.00000 0.00717 0.00721 0.95123 D46 3.01616 0.00020 0.00000 0.01794 0.01801 3.03417 D47 3.03311 0.00018 0.00000 0.00739 0.00737 3.04047 D48 -1.28560 -0.00030 0.00000 -0.00258 -0.00255 -1.28815 D49 0.78653 0.00040 0.00000 0.00819 0.00825 0.79478 D50 1.04017 0.00018 0.00000 0.01272 0.01281 1.05298 D51 3.00465 -0.00030 0.00000 0.00275 0.00290 3.00754 D52 -1.20641 0.00040 0.00000 0.01352 0.01370 -1.19271 D53 -1.59142 0.00077 0.00000 0.16074 0.16080 -1.43062 D54 0.55573 0.00039 0.00000 0.15479 0.15481 0.71054 D55 2.59438 0.00093 0.00000 0.15518 0.15511 2.74949 D56 1.80837 -0.00017 0.00000 0.00482 0.00474 1.81311 D57 -1.32447 -0.00042 0.00000 -0.01000 -0.01010 -1.33457 D58 -0.12008 0.00008 0.00000 0.01056 0.01058 -0.10950 D59 3.03027 -0.00017 0.00000 -0.00426 -0.00426 3.02601 D60 -2.83211 0.00040 0.00000 -0.02171 -0.02154 -2.85364 D61 0.31824 0.00015 0.00000 -0.03653 -0.03638 0.28187 D62 0.17727 0.00004 0.00000 -0.02612 -0.02595 0.15133 D63 -1.72726 -0.00062 0.00000 -0.00274 -0.00263 -1.72989 D64 2.00712 0.00034 0.00000 -0.03752 -0.03743 1.96969 D65 1.93030 0.00047 0.00000 -0.03284 -0.03277 1.89753 D66 0.02577 -0.00018 0.00000 -0.00946 -0.00946 0.01631 D67 -2.52304 0.00077 0.00000 -0.04424 -0.04426 -2.56730 D68 -1.66936 -0.00003 0.00000 -0.00420 -0.00395 -1.67331 D69 2.70929 -0.00069 0.00000 0.01918 0.01936 2.72866 D70 0.16048 0.00027 0.00000 -0.01560 -0.01543 0.14505 D71 0.17207 0.00015 0.00000 -0.00762 -0.00763 0.16444 D72 -2.97716 0.00037 0.00000 0.00529 0.00535 -2.97182 D73 3.00177 -0.00028 0.00000 0.00366 0.00371 3.00547 D74 -0.15691 -0.00020 0.00000 0.00188 0.00190 -0.15501 D75 -1.94486 0.00015 0.00000 0.01677 0.01677 -1.92809 D76 0.07886 0.00024 0.00000 0.00507 0.00505 0.08392 D77 2.68254 -0.00093 0.00000 0.03295 0.03317 2.71570 D78 1.17785 0.00020 0.00000 0.01467 0.01461 1.19246 D79 -3.08161 0.00029 0.00000 0.00297 0.00290 -3.07871 D80 -0.47794 -0.00088 0.00000 0.03085 0.03102 -0.44693 Item Value Threshold Converged? Maximum Force 0.018919 0.000450 NO RMS Force 0.001760 0.000300 NO Maximum Displacement 0.240973 0.001800 NO RMS Displacement 0.042414 0.001200 NO Predicted change in Energy=-5.380580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165186 -0.071824 -0.069591 2 6 0 0.103187 0.057038 1.425235 3 6 0 1.229885 -0.046576 2.235050 4 6 0 1.170183 -0.056811 3.632295 5 6 0 -0.042470 -0.006850 4.329570 6 6 0 -0.107470 -0.081149 5.840868 7 8 0 -1.444169 -0.189669 6.321526 8 1 0 -1.829491 0.697923 6.344621 9 1 0 0.390520 0.801538 6.273364 10 1 0 0.423912 -0.969542 6.194234 11 1 0 -0.856058 0.565094 3.886748 12 1 0 2.072428 -0.326438 4.179276 13 1 0 2.175767 -0.309255 1.764102 14 1 0 -0.761297 0.587104 1.814656 15 1 0 0.976224 -0.734158 -0.384011 16 1 0 -0.767016 -0.473107 -0.478244 17 1 0 0.325673 0.915274 -0.526909 18 6 0 -1.137729 -1.768244 2.249766 19 6 0 -0.208705 -2.765438 1.700609 20 8 0 0.562643 -3.254897 2.772035 21 6 0 0.032133 -2.788667 3.968777 22 8 0 0.431721 -3.179938 5.034569 23 6 0 -1.013971 -1.778132 3.644842 24 1 0 -1.804030 -1.588472 4.361464 25 8 0 -0.048457 -3.172495 0.579709 26 1 0 -2.000056 -1.450450 1.679791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501650 0.000000 3 C 2.538818 1.391397 0.000000 4 C 3.835910 2.454090 1.398557 0.000000 5 C 4.404539 2.908687 2.451016 1.399721 0.000000 6 C 5.916752 4.422815 3.845990 2.551624 1.514519 7 O 6.591683 5.140899 4.885727 3.752926 2.442554 8 H 6.761166 5.324128 5.177126 4.113925 2.783986 9 H 6.406763 4.913369 4.210915 2.884421 2.149257 10 H 6.333115 4.888772 4.144466 2.820201 2.149712 11 H 4.135362 2.690226 2.730092 2.134752 1.088640 12 H 4.664255 3.407302 2.137338 1.089006 2.144183 13 H 2.731527 2.131804 1.088800 2.136603 3.404945 14 H 2.200669 1.086256 2.131452 2.729296 2.682217 15 H 1.093311 2.159063 2.719668 4.077638 4.876942 16 H 1.094086 2.159059 3.395807 4.563175 4.884408 17 H 1.099663 2.144046 3.061237 4.353978 4.956938 18 C 3.155130 2.356136 2.927449 3.188550 2.937292 19 C 3.244836 2.852977 3.122080 3.601306 3.814299 20 O 4.285413 3.604703 3.320676 3.367032 3.652655 21 C 4.869020 3.817419 3.458249 2.978493 2.806108 22 O 5.981962 4.859346 4.276954 3.502231 3.284869 23 C 4.254281 3.089101 3.165547 2.780941 2.133097 24 H 5.080579 3.868672 4.012944 3.423977 2.367622 25 O 3.175121 3.341825 3.761075 4.528891 4.907423 26 H 3.106320 2.600183 3.565347 3.975540 3.596867 6 7 8 9 10 6 C 0.000000 7 O 1.424631 0.000000 8 H 1.956036 0.967897 0.000000 9 H 1.101900 2.085880 2.223570 0.000000 10 H 1.093836 2.028332 2.807290 1.773161 0.000000 11 H 2.190114 2.616044 2.646952 2.702924 3.052528 12 H 2.751910 4.120000 4.578538 2.913134 2.681650 13 H 4.678165 5.821370 6.167467 4.975381 4.809475 14 H 4.133333 4.624021 4.655524 4.610070 4.796726 15 H 6.352159 7.149755 7.429494 6.857263 6.605586 16 H 6.365517 6.839280 7.003688 6.967698 6.796082 17 H 6.459803 7.159211 7.204852 6.801533 6.981114 18 C 4.099236 4.377789 4.829943 5.012850 4.316883 19 C 4.935322 5.432664 6.015701 5.830307 4.880381 20 O 4.465363 5.101157 5.840416 5.361305 4.117468 21 C 3.294673 3.803905 4.611571 4.281254 2.900926 22 O 3.247051 3.757251 4.676229 4.169948 2.496144 23 C 2.919593 3.142121 3.752962 3.941626 3.036565 24 H 2.709054 2.434747 3.026740 3.766106 2.950567 25 O 6.102434 6.619194 7.168433 6.957252 6.049714 26 H 4.771942 4.841930 5.138602 5.646877 5.146562 11 12 13 14 15 11 H 0.000000 12 H 3.075131 0.000000 13 H 3.802903 2.417445 0.000000 14 H 2.074374 3.802103 3.071215 0.000000 15 H 4.825421 4.710784 2.496764 3.098201 0.000000 16 H 4.487643 5.456780 3.703368 2.526157 1.765195 17 H 4.582519 5.171187 3.189209 2.602331 1.778838 18 C 2.864178 4.013343 3.652913 2.424601 3.531984 19 C 4.036176 4.158855 3.423824 3.399692 3.142578 20 O 4.224646 3.582687 3.506408 4.174969 4.060271 21 C 3.470350 3.204635 3.950094 4.082352 4.905005 22 O 4.123243 3.400869 4.688120 5.097229 5.969869 23 C 2.360966 3.452375 3.983617 3.001294 4.613287 24 H 2.400386 4.080790 4.921531 3.508084 5.565896 25 O 5.055522 5.055203 3.814197 4.020923 2.814998 26 H 3.200283 4.908763 4.329773 2.388376 3.691964 16 17 18 19 20 16 H 0.000000 17 H 1.767467 0.000000 18 C 3.042507 4.129497 0.000000 19 C 3.211526 4.335325 1.469373 0.000000 20 O 4.480029 5.322548 2.318225 1.408013 0.000000 21 C 5.077051 5.832370 2.316212 2.281036 1.389605 22 O 6.257397 6.907391 3.494450 3.420123 2.267558 23 C 4.331733 5.143208 1.400589 2.324493 2.329880 24 H 5.073678 5.890719 2.221608 3.318202 3.302181 25 O 2.987020 4.251404 2.438755 1.203242 2.277395 26 H 2.670712 3.984369 1.081422 2.222289 3.319104 21 22 23 24 25 21 C 0.000000 22 O 1.203610 0.000000 23 C 1.490117 2.446718 0.000000 24 H 2.228490 2.825671 1.083380 0.000000 25 O 3.411686 4.480670 3.503071 4.460139 0.000000 26 H 3.340670 4.489900 2.222873 2.692368 2.825661 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 -2.937024 -1.790188 -0.225007 2 6 0 -1.446499 -1.653108 -0.104606 3 6 0 -0.806097 -1.464876 1.116230 4 6 0 0.563928 -1.208137 1.230588 5 6 0 1.396154 -1.076487 0.112873 6 6 0 2.866736 -0.736587 0.237864 7 8 0 3.473525 -0.480820 -1.025451 8 1 0 3.700220 -1.330906 -1.428919 9 1 0 3.388912 -1.553504 0.761469 10 1 0 2.990509 0.172842 0.832923 11 1 0 1.161408 -1.676546 -0.764600 12 1 0 0.944168 -0.891545 2.200701 13 1 0 -1.424064 -1.334832 2.003186 14 1 0 -0.869824 -2.064308 -0.928204 15 1 0 -3.457858 -1.233218 0.558476 16 1 0 -3.298787 -1.421376 -1.189439 17 1 0 -3.225772 -2.848566 -0.149374 18 6 0 -0.822501 0.346340 -1.183592 19 6 0 -1.646436 1.185924 -0.303089 20 8 0 -0.777932 1.816588 0.608209 21 6 0 0.536765 1.592726 0.217748 22 8 0 1.460934 2.143974 0.756927 23 6 0 0.523960 0.593412 -0.887538 24 1 0 1.350562 0.570441 -1.587476 25 8 0 -2.833044 1.382881 -0.272097 26 1 0 -1.221255 -0.023580 -2.118273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0280359 0.5811395 0.4493256 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 929.9229598953 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= 9.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999963 0.005866 0.000011 -0.006301 Ang= 0.99 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) = -689.098717856 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 0.000315702 0.000114649 -0.000021542 2 6 -0.000660362 -0.000517472 0.000178115 3 6 0.000143977 0.000093582 0.000087874 4 6 -0.000240156 0.000585956 0.000301598 5 6 -0.000082880 -0.000286210 -0.000554441 6 6 0.000328098 0.000241734 0.000019295 7 8 0.000600461 -0.000989688 0.000483262 8 1 -0.000579809 0.000844138 -0.000674013 9 1 0.000455050 -0.000288053 0.000148918 10 1 -0.000321029 -0.000122763 -0.000022798 11 1 -0.000122005 -0.000139119 -0.000000860 12 1 -0.000037964 -0.000076800 0.000048845 13 1 -0.000021054 -0.000168369 -0.000001268 14 1 -0.000000528 0.000221258 0.000014180 15 1 0.000022272 0.000042928 -0.000058843 16 1 -0.000086969 0.000001013 -0.000067671 17 1 -0.000030407 -0.000053282 -0.000051219 18 6 0.000748636 0.000494454 -0.000081825 19 6 -0.000351101 -0.000275492 0.000202708 20 8 0.000352261 -0.000074229 -0.000188469 21 6 -0.000047322 0.000094529 0.000316954 22 8 -0.000089325 -0.000072115 -0.000208969 23 6 0.000064989 0.000470780 0.000068751 24 1 -0.000185132 -0.000033305 -0.000106162 25 8 0.000083906 0.000081863 0.000040579 26 1 -0.000259308 -0.000189986 0.000127002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989688 RMS 0.000307846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989781 RMS 0.000156304 Search for a saddle point. Step number 23 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 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 --- -0.01926 0.00197 0.00235 0.00605 0.01225 Eigenvalues --- 0.01425 0.01674 0.01823 0.02110 0.02163 Eigenvalues --- 0.02512 0.03220 0.03478 0.03582 0.04120 Eigenvalues --- 0.04400 0.04716 0.04867 0.05485 0.05566 Eigenvalues --- 0.05824 0.06306 0.06311 0.06591 0.06729 Eigenvalues --- 0.07227 0.07853 0.07936 0.09138 0.10947 Eigenvalues --- 0.12437 0.12448 0.12647 0.14450 0.15747 Eigenvalues --- 0.15846 0.15974 0.15987 0.16012 0.16111 Eigenvalues --- 0.16581 0.18044 0.20273 0.21836 0.23170 Eigenvalues --- 0.24993 0.25057 0.32208 0.33780 0.34802 Eigenvalues --- 0.34813 0.34816 0.34823 0.34875 0.35128 Eigenvalues --- 0.35149 0.35181 0.35183 0.35462 0.35736 Eigenvalues --- 0.35738 0.35860 0.37347 0.38381 0.40250 Eigenvalues --- 0.40863 0.44073 0.44166 0.45604 0.47083 Eigenvalues --- 1.03530 1.03557 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D61 D67 1 0.50621 0.40975 0.19738 -0.18989 -0.17374 D69 D4 D7 D60 D77 1 0.16995 -0.14406 -0.14199 -0.13764 0.13678 RFO step: Lambda0=1.194260471D-05 Lambda=-3.38090839D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02874642 RMS(Int)= 0.00166084 Iteration 2 RMS(Cart)= 0.00165998 RMS(Int)= 0.00002729 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00002680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83771 0.00020 0.00000 0.00187 0.00187 2.83958 R2 2.06606 0.00001 0.00000 -0.00009 -0.00009 2.06597 R3 2.06752 0.00010 0.00000 0.00064 0.00064 2.06817 R4 2.07806 -0.00003 0.00000 -0.00027 -0.00027 2.07779 R5 2.62936 0.00020 0.00000 0.00142 0.00143 2.63079 R6 2.05273 0.00011 0.00000 0.00096 0.00096 2.05368 R7 4.45245 -0.00024 0.00000 -0.02947 -0.02948 4.42297 R8 2.64289 -0.00002 0.00000 0.00066 0.00069 2.64358 R9 2.05753 0.00002 0.00000 0.00014 0.00014 2.05767 R10 2.64509 -0.00050 0.00000 -0.00491 -0.00490 2.64019 R11 2.05792 0.00001 0.00000 0.00015 0.00015 2.05808 R12 2.86203 -0.00005 0.00000 -0.00085 -0.00085 2.86118 R13 2.05723 0.00002 0.00000 0.00031 0.00031 2.05755 R14 4.03097 -0.00042 0.00000 0.02528 0.02526 4.05623 R15 2.69216 -0.00007 0.00000 -0.00200 -0.00200 2.69017 R16 2.08229 0.00003 0.00000 0.00166 0.00166 2.08394 R17 2.06705 -0.00006 0.00000 -0.00060 -0.00060 2.06645 R18 1.82906 0.00099 0.00000 0.00471 0.00471 1.83377 R19 2.77671 0.00001 0.00000 0.00344 0.00345 2.78016 R20 2.64673 -0.00024 0.00000 -0.00245 -0.00246 2.64427 R21 2.04359 0.00009 0.00000 0.00071 0.00071 2.04430 R22 2.66076 -0.00001 0.00000 -0.00399 -0.00400 2.65676 R23 2.27380 -0.00005 0.00000 -0.00028 -0.00028 2.27352 R24 2.62597 0.00015 0.00000 0.00446 0.00444 2.63041 R25 2.27449 -0.00019 0.00000 -0.00065 -0.00065 2.27385 R26 2.81591 0.00008 0.00000 -0.00302 -0.00303 2.81289 R27 2.04729 0.00006 0.00000 -0.00023 -0.00023 2.04706 A1 1.94861 0.00007 0.00000 0.00063 0.00063 1.94924 A2 1.94777 0.00002 0.00000 0.00073 0.00073 1.94850 A3 1.92088 0.00007 0.00000 -0.00002 -0.00002 1.92086 A4 1.87806 -0.00002 0.00000 0.00059 0.00059 1.87864 A5 1.89224 -0.00007 0.00000 -0.00065 -0.00065 1.89159 A6 1.87365 -0.00007 0.00000 -0.00138 -0.00138 1.87227 A7 2.14070 -0.00010 0.00000 -0.00462 -0.00464 2.13606 A8 2.01706 0.00004 0.00000 0.00023 0.00020 2.01726 A9 1.87929 0.00015 0.00000 0.00103 0.00108 1.88037 A10 2.06250 0.00001 0.00000 0.00029 0.00027 2.06276 A11 1.73667 -0.00007 0.00000 0.00019 0.00016 1.73683 A12 1.40344 0.00006 0.00000 0.01134 0.01132 1.41476 A13 2.15011 -0.00000 0.00000 0.00085 0.00088 2.15099 A14 2.05974 -0.00001 0.00000 -0.00101 -0.00103 2.05870 A15 2.05720 0.00000 0.00000 -0.00097 -0.00100 2.05621 A16 2.13460 -0.00009 0.00000 -0.00054 -0.00052 2.13409 A17 2.05810 0.00009 0.00000 -0.00003 -0.00006 2.05804 A18 2.06736 -0.00003 0.00000 -0.00084 -0.00086 2.06650 A19 2.13238 -0.00012 0.00000 0.00243 0.00241 2.13479 A20 2.05283 0.00002 0.00000 -0.00027 -0.00029 2.05254 A21 1.77729 0.00017 0.00000 0.00089 0.00084 1.77813 A22 1.98188 0.00010 0.00000 0.00446 0.00441 1.98628 A23 1.83386 -0.00013 0.00000 -0.00439 -0.00432 1.82953 A24 1.53611 -0.00003 0.00000 -0.01043 -0.01043 1.52568 A25 1.96133 -0.00067 0.00000 -0.00113 -0.00114 1.96019 A26 1.91025 0.00010 0.00000 0.00370 0.00368 1.91393 A27 1.91916 0.00033 0.00000 0.00235 0.00234 1.92150 A28 1.93118 0.00042 0.00000 0.00646 0.00645 1.93764 A29 1.85975 -0.00000 0.00000 -0.00939 -0.00939 1.85036 A30 1.87996 -0.00016 0.00000 -0.00236 -0.00236 1.87760 A31 1.88781 -0.00011 0.00000 -0.00368 -0.00368 1.88413 A32 1.63280 0.00008 0.00000 0.00628 0.00632 1.63912 A33 1.88337 0.00001 0.00000 0.00668 0.00660 1.88997 A34 1.57867 0.00005 0.00000 0.00342 0.00347 1.58214 A35 1.88768 -0.00002 0.00000 -0.00163 -0.00165 1.88602 A36 2.10205 0.00004 0.00000 -0.00014 -0.00021 2.10184 A37 2.21120 -0.00008 0.00000 -0.00505 -0.00510 2.20610 A38 1.87328 0.00014 0.00000 0.00109 0.00110 1.87438 A39 2.29422 -0.00005 0.00000 -0.00207 -0.00208 2.29214 A40 2.11567 -0.00010 0.00000 0.00101 0.00100 2.11667 A41 1.90663 -0.00021 0.00000 -0.00203 -0.00204 1.90460 A42 2.12561 -0.00012 0.00000 -0.00241 -0.00241 2.12320 A43 1.88423 0.00005 0.00000 -0.00036 -0.00038 1.88385 A44 2.27316 0.00007 0.00000 0.00287 0.00287 2.27603 A45 1.93277 0.00002 0.00000 -0.00278 -0.00288 1.92989 A46 1.74530 -0.00010 0.00000 -0.00872 -0.00869 1.73660 A47 1.54522 0.00012 0.00000 0.00045 0.00051 1.54574 A48 1.85808 0.00002 0.00000 0.00149 0.00150 1.85958 A49 2.20581 -0.00008 0.00000 0.00216 0.00214 2.20795 A50 2.07931 0.00003 0.00000 0.00210 0.00206 2.08138 D1 0.52428 0.00001 0.00000 0.00721 0.00720 0.53148 D2 -2.99846 -0.00011 0.00000 -0.00454 -0.00454 -3.00301 D3 -1.46902 0.00004 0.00000 0.00902 0.00903 -1.45999 D4 2.62689 0.00004 0.00000 0.00891 0.00890 2.63579 D5 -0.89585 -0.00008 0.00000 -0.00285 -0.00285 -0.89870 D6 0.63360 0.00007 0.00000 0.01072 0.01073 0.64432 D7 -1.57795 0.00001 0.00000 0.00763 0.00762 -1.57033 D8 1.18250 -0.00011 0.00000 -0.00413 -0.00412 1.17837 D9 2.71194 0.00004 0.00000 0.00944 0.00945 2.72139 D10 -3.03106 -0.00007 0.00000 -0.00802 -0.00799 -3.03905 D11 -0.08588 -0.00013 0.00000 -0.01491 -0.01491 -0.10078 D12 0.50103 0.00004 0.00000 0.00407 0.00409 0.50513 D13 -2.83697 -0.00002 0.00000 -0.00281 -0.00282 -2.83979 D14 -0.96766 0.00001 0.00000 -0.00899 -0.00893 -0.97659 D15 1.97752 -0.00005 0.00000 -0.01588 -0.01584 1.96168 D16 1.04755 -0.00006 0.00000 0.01226 0.01224 1.05979 D17 2.97396 -0.00005 0.00000 0.01407 0.01409 2.98805 D18 -1.05622 -0.00010 0.00000 0.01185 0.01186 -1.04437 D19 -1.20160 0.00002 0.00000 0.01699 0.01698 -1.18462 D20 0.72481 0.00003 0.00000 0.01880 0.01883 0.74364 D21 2.97781 -0.00002 0.00000 0.01658 0.01660 2.99441 D22 3.03595 -0.00000 0.00000 0.01556 0.01554 3.05149 D23 -1.32083 0.00001 0.00000 0.01737 0.01740 -1.30343 D24 0.93218 -0.00005 0.00000 0.01515 0.01516 0.94734 D25 0.03743 0.00006 0.00000 0.00129 0.00129 0.03872 D26 2.94591 -0.00007 0.00000 -0.00581 -0.00584 2.94008 D27 -2.90802 0.00012 0.00000 0.00817 0.00820 -2.89982 D28 0.00047 -0.00001 0.00000 0.00108 0.00107 0.00154 D29 3.09229 -0.00013 0.00000 -0.01376 -0.01378 3.07851 D30 -0.58090 -0.00010 0.00000 0.00154 0.00151 -0.57939 D31 1.05956 -0.00004 0.00000 -0.01009 -0.01015 1.04941 D32 0.18498 -0.00002 0.00000 -0.00673 -0.00672 0.17826 D33 2.79498 0.00001 0.00000 0.00857 0.00857 2.80355 D34 -1.84775 0.00008 0.00000 -0.00306 -0.00309 -1.85084 D35 -3.00611 0.00000 0.00000 -0.03414 -0.03411 -3.04022 D36 1.12416 -0.00014 0.00000 -0.04433 -0.04431 1.07984 D37 -0.93767 -0.00020 0.00000 -0.04508 -0.04506 -0.98273 D38 0.64754 -0.00001 0.00000 -0.04759 -0.04760 0.59994 D39 -1.50538 -0.00015 0.00000 -0.05779 -0.05780 -1.56318 D40 2.71598 -0.00021 0.00000 -0.05853 -0.05855 2.65743 D41 -1.00155 0.00005 0.00000 -0.03512 -0.03512 -1.03667 D42 3.12872 -0.00009 0.00000 -0.04532 -0.04533 3.08339 D43 1.06689 -0.00015 0.00000 -0.04606 -0.04607 1.02082 D44 -1.00333 -0.00001 0.00000 0.02195 0.02192 -0.98141 D45 0.95123 -0.00002 0.00000 0.01849 0.01850 0.96973 D46 3.03417 0.00002 0.00000 0.02010 0.02010 3.05427 D47 3.04047 0.00011 0.00000 0.02083 0.02081 3.06129 D48 -1.28815 0.00009 0.00000 0.01737 0.01739 -1.27076 D49 0.79478 0.00014 0.00000 0.01898 0.01899 0.81377 D50 1.05298 0.00002 0.00000 0.01946 0.01942 1.07241 D51 3.00754 0.00001 0.00000 0.01600 0.01600 3.02354 D52 -1.19271 0.00005 0.00000 0.01762 0.01760 -1.17511 D53 -1.43062 0.00044 0.00000 0.17711 0.17712 -1.25350 D54 0.71054 0.00039 0.00000 0.18582 0.18583 0.89637 D55 2.74949 0.00042 0.00000 0.18101 0.18100 2.93048 D56 1.81311 -0.00006 0.00000 0.00695 0.00688 1.81999 D57 -1.33457 0.00004 0.00000 0.01358 0.01351 -1.32106 D58 -0.10950 -0.00010 0.00000 -0.00222 -0.00222 -0.11172 D59 3.02601 0.00000 0.00000 0.00440 0.00441 3.03042 D60 -2.85364 0.00005 0.00000 0.01463 0.01464 -2.83900 D61 0.28187 0.00015 0.00000 0.02125 0.02127 0.30314 D62 0.15133 -0.00014 0.00000 -0.02294 -0.02296 0.12837 D63 -1.72989 -0.00005 0.00000 -0.01242 -0.01244 -1.74233 D64 1.96969 0.00000 0.00000 -0.02345 -0.02349 1.94619 D65 1.89753 -0.00005 0.00000 -0.01392 -0.01392 1.88360 D66 0.01631 0.00004 0.00000 -0.00340 -0.00341 0.01290 D67 -2.56730 0.00009 0.00000 -0.01443 -0.01446 -2.58176 D68 -1.67331 -0.00018 0.00000 -0.03061 -0.03057 -1.70388 D69 2.72866 -0.00009 0.00000 -0.02009 -0.02005 2.70861 D70 0.14505 -0.00004 0.00000 -0.03112 -0.03110 0.11395 D71 0.16444 0.00010 0.00000 0.00694 0.00692 0.17137 D72 -2.97182 0.00001 0.00000 0.00115 0.00111 -2.97071 D73 3.00547 -0.00010 0.00000 -0.01415 -0.01410 2.99138 D74 -0.15501 -0.00006 0.00000 -0.00904 -0.00902 -0.16403 D75 -1.92809 0.00003 0.00000 0.01373 0.01380 -1.91429 D76 0.08392 0.00003 0.00000 0.00761 0.00760 0.09151 D77 2.71570 -0.00006 0.00000 0.01772 0.01774 2.73344 D78 1.19246 0.00007 0.00000 0.01933 0.01939 1.21185 D79 -3.07871 0.00006 0.00000 0.01321 0.01319 -3.06553 D80 -0.44693 -0.00002 0.00000 0.02332 0.02333 -0.42360 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.242837 0.001800 NO RMS Displacement 0.028320 0.001200 NO Predicted change in Energy=-1.857169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148752 -0.065025 -0.064294 2 6 0 0.087954 0.057215 1.432132 3 6 0 1.220856 -0.042299 2.235078 4 6 0 1.171640 -0.050475 3.633110 5 6 0 -0.034069 -0.004042 4.337434 6 6 0 -0.093132 -0.093369 5.847713 7 8 0 -1.429743 -0.157487 6.333433 8 1 0 -1.832908 0.717357 6.216117 9 1 0 0.448431 0.758749 6.291243 10 1 0 0.396320 -1.009636 6.189289 11 1 0 -0.853288 0.563044 3.898352 12 1 0 2.077181 -0.322401 4.173628 13 1 0 2.162513 -0.309908 1.758303 14 1 0 -0.774442 0.589308 1.824821 15 1 0 0.959522 -0.725554 -0.383010 16 1 0 -0.784276 -0.463252 -0.474956 17 1 0 0.308942 0.923980 -0.517232 18 6 0 -1.126173 -1.769878 2.248063 19 6 0 -0.183814 -2.764246 1.711765 20 8 0 0.576760 -3.247327 2.790980 21 6 0 0.021898 -2.787591 3.981908 22 8 0 0.401278 -3.188116 5.051255 23 6 0 -1.019957 -1.779847 3.643276 24 1 0 -1.815406 -1.582293 4.351571 25 8 0 -0.005449 -3.166878 0.592162 26 1 0 -1.990842 -1.468169 1.672211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502642 0.000000 3 C 2.537131 1.392154 0.000000 4 C 3.836314 2.455662 1.398922 0.000000 5 C 4.405946 2.908508 2.448715 1.397127 0.000000 6 C 5.917022 4.421857 3.844517 2.550678 1.514071 7 O 6.590228 5.135392 4.882157 3.751052 2.440382 8 H 6.631943 5.197308 5.074567 4.035939 2.699201 9 H 6.415705 4.922708 4.206043 2.871158 2.152214 10 H 6.329366 4.885058 4.153478 2.838161 2.150772 11 H 4.135350 2.687757 2.726719 2.132391 1.088806 12 H 4.663161 3.408362 2.137692 1.089086 2.141393 13 H 2.727098 2.131892 1.088874 2.136360 3.401536 14 H 2.202088 1.086762 2.132709 2.732483 2.685785 15 H 1.093264 2.160347 2.718366 4.077982 4.877539 16 H 1.094426 2.160707 3.397358 4.568610 4.892114 17 H 1.099520 2.144793 3.056221 4.349614 4.954459 18 C 3.143080 2.340537 2.914317 3.186635 2.945562 19 C 3.248197 2.848280 3.107403 3.590735 3.812518 20 O 4.296840 3.606300 3.316036 3.359007 3.644658 21 C 4.878546 3.820817 3.467787 2.989209 2.806720 22 O 5.998859 4.871180 4.301015 3.528368 3.292020 23 C 4.248832 3.080815 3.165966 2.791760 2.146466 24 H 5.065559 3.851478 4.008742 3.432942 2.379966 25 O 3.174303 3.333024 3.737110 4.510528 4.902184 26 H 3.092269 2.589561 3.558782 3.981993 3.616081 6 7 8 9 10 6 C 0.000000 7 O 1.423574 0.000000 8 H 1.954435 0.970390 0.000000 9 H 1.102776 2.090169 2.282951 0.000000 10 H 1.093518 2.020258 2.820050 1.772087 0.000000 11 H 2.192880 2.604051 2.521012 2.731062 3.046840 12 H 2.750505 4.121950 4.532291 2.882014 2.713019 13 H 4.675265 5.818879 6.073777 4.962625 4.821067 14 H 4.136894 4.616785 4.518875 4.633903 4.793316 15 H 6.350563 7.151356 7.309455 6.856385 6.602500 16 H 6.371078 6.845749 6.874876 6.985292 6.790030 17 H 6.458265 7.150119 7.068819 6.811908 6.980252 18 C 4.103089 4.402523 4.736166 5.022015 4.292926 19 C 4.924214 5.450445 5.927079 5.812302 4.843907 20 O 4.442952 5.110982 5.766869 5.321367 4.072876 21 C 3.279221 3.815020 4.551555 4.253409 2.858994 22 O 3.233612 3.765811 4.647710 4.137335 2.457829 23 C 2.926219 3.168110 3.676470 3.951248 3.013511 24 H 2.724255 2.471150 2.960613 3.790483 2.932043 25 O 6.088921 6.636809 7.075009 6.935133 6.011900 26 H 4.788131 4.874393 5.044655 5.678439 5.129599 11 12 13 14 15 11 H 0.000000 12 H 3.073669 0.000000 13 H 3.799594 2.416864 0.000000 14 H 2.075196 3.805241 3.072250 0.000000 15 H 4.824606 4.708995 2.491018 3.100001 0.000000 16 H 4.492646 5.460505 3.700612 2.529220 1.765811 17 H 4.580222 5.165685 3.183751 2.602102 1.778267 18 C 2.870618 4.008050 3.631368 2.422520 3.516145 19 C 4.037353 4.139502 3.395761 3.407044 3.138720 20 O 4.217848 3.566254 3.494204 4.180787 4.071862 21 C 3.464057 3.215293 3.957975 4.085416 4.917687 22 O 4.119991 3.433833 4.714823 5.105010 5.992251 23 C 2.362622 3.463768 3.980196 2.996657 4.608779 24 H 2.394483 4.095269 4.916080 3.490548 5.554321 25 O 5.055892 5.025464 3.771236 4.027372 2.800391 26 H 3.221111 4.911078 4.312696 2.395022 3.671520 16 17 18 19 20 16 H 0.000000 17 H 1.766727 0.000000 18 C 3.039572 4.118650 0.000000 19 C 3.230616 4.337540 1.471198 0.000000 20 O 4.502204 5.330647 2.318965 1.405898 0.000000 21 C 5.090787 5.839556 2.315173 2.279564 1.391955 22 O 6.274506 6.922854 3.493192 3.416752 2.267849 23 C 4.329989 5.136777 1.399286 2.323556 2.330109 24 H 5.060716 5.873627 2.221481 3.320796 3.306091 25 O 3.009137 4.250261 2.439188 1.203094 2.276015 26 H 2.660073 3.975556 1.081798 2.224125 3.318076 21 22 23 24 25 21 C 0.000000 22 O 1.203267 0.000000 23 C 1.488516 2.446535 0.000000 24 H 2.228246 2.825228 1.083258 0.000000 25 O 3.411009 4.477654 3.501767 4.463184 0.000000 26 H 3.335670 4.483123 2.219202 2.687521 2.827349 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 -2.939207 -1.788186 -0.232510 2 6 0 -1.448143 -1.646976 -0.111177 3 6 0 -0.814319 -1.457062 1.113687 4 6 0 0.556172 -1.205026 1.237034 5 6 0 1.394420 -1.078834 0.126458 6 6 0 2.861407 -0.727108 0.255483 7 8 0 3.481881 -0.524535 -1.009641 8 1 0 3.569333 -1.389002 -1.441737 9 1 0 3.381809 -1.511319 0.830209 10 1 0 2.975630 0.213353 0.801622 11 1 0 1.161950 -1.678891 -0.751829 12 1 0 0.929803 -0.881441 2.207499 13 1 0 -1.438264 -1.315279 1.994730 14 1 0 -0.868922 -2.066859 -0.929256 15 1 0 -3.462781 -1.226975 0.546039 16 1 0 -3.301204 -1.428703 -1.200754 17 1 0 -3.225779 -2.846434 -0.149243 18 6 0 -0.831113 0.342499 -1.178591 19 6 0 -1.641809 1.189110 -0.289521 20 8 0 -0.762054 1.819718 0.607648 21 6 0 0.548247 1.596433 0.194377 22 8 0 1.477778 2.159901 0.710447 23 6 0 0.518030 0.589368 -0.901335 24 1 0 1.338637 0.550528 -1.607412 25 8 0 -2.828044 1.384155 -0.242185 26 1 0 -1.238812 -0.018202 -2.113451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0283053 0.5822710 0.4488806 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 930.1821789582 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.003102 -0.000506 0.001740 Ang= 0.41 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) = -689.098847425 A.U. after 12 cycles NFock= 12 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 -0.000245896 0.000074655 0.000035837 2 6 -0.000007399 -0.000322901 -0.000010451 3 6 0.000047294 0.000029072 0.000217007 4 6 0.000697171 -0.000253086 -0.000704280 5 6 -0.000407572 -0.000261789 0.000337022 6 6 -0.000336842 0.000042620 -0.000081828 7 8 -0.000238920 0.000767593 0.000080545 8 1 0.000304106 -0.000455592 0.000306470 9 1 -0.000224451 0.000058024 0.000012987 10 1 -0.000031004 -0.000097535 -0.000111979 11 1 -0.000040648 -0.000009509 0.000130101 12 1 0.000058209 0.000140998 -0.000043969 13 1 -0.000003838 0.000190591 -0.000019378 14 1 0.000170591 0.000053920 -0.000099923 15 1 -0.000026791 -0.000040840 0.000066916 16 1 0.000072800 -0.000002710 0.000045826 17 1 0.000012917 0.000043271 0.000037948 18 6 0.000067135 0.000147614 -0.000696089 19 6 -0.000029015 0.000216024 -0.000340621 20 8 -0.000284275 0.000230070 0.000364291 21 6 -0.000021724 -0.000404397 -0.000261306 22 8 0.000162707 0.000110671 0.000288891 23 6 0.000299214 0.000117951 0.000626810 24 1 -0.000013798 -0.000142094 -0.000019269 25 8 -0.000115636 -0.000169044 -0.000097619 26 1 0.000135665 -0.000063581 -0.000063938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767593 RMS 0.000250451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956838 RMS 0.000162521 Search for a saddle point. Step number 24 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 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 --- -0.01951 0.00177 0.00300 0.00602 0.01208 Eigenvalues --- 0.01417 0.01654 0.01814 0.02108 0.02155 Eigenvalues --- 0.02491 0.03211 0.03477 0.03575 0.04116 Eigenvalues --- 0.04401 0.04716 0.04865 0.05488 0.05566 Eigenvalues --- 0.05826 0.06306 0.06310 0.06595 0.06729 Eigenvalues --- 0.07232 0.07855 0.07940 0.09144 0.10952 Eigenvalues --- 0.12436 0.12447 0.12640 0.14454 0.15738 Eigenvalues --- 0.15841 0.15975 0.15987 0.16014 0.16114 Eigenvalues --- 0.16599 0.18065 0.20276 0.21840 0.23186 Eigenvalues --- 0.24993 0.25060 0.32210 0.33782 0.34802 Eigenvalues --- 0.34813 0.34816 0.34823 0.34875 0.35130 Eigenvalues --- 0.35150 0.35181 0.35183 0.35465 0.35736 Eigenvalues --- 0.35738 0.35863 0.37377 0.38551 0.40259 Eigenvalues --- 0.40870 0.44053 0.44160 0.45632 0.47085 Eigenvalues --- 1.03530 1.03559 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D61 D67 1 0.50256 0.41497 0.19759 -0.19078 -0.17282 D69 D4 D7 D60 D1 1 0.17245 -0.14532 -0.14315 -0.13898 -0.13504 RFO step: Lambda0=1.770803001D-06 Lambda=-4.16009841D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00882998 RMS(Int)= 0.00012190 Iteration 2 RMS(Cart)= 0.00011975 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83958 -0.00020 0.00000 -0.00025 -0.00025 2.83933 R2 2.06597 -0.00001 0.00000 -0.00001 -0.00001 2.06596 R3 2.06817 -0.00008 0.00000 -0.00020 -0.00020 2.06797 R4 2.07779 0.00002 0.00000 -0.00002 -0.00002 2.07777 R5 2.63079 0.00004 0.00000 0.00016 0.00017 2.63095 R6 2.05368 -0.00015 0.00000 -0.00036 -0.00036 2.05333 R7 4.42297 -0.00013 0.00000 -0.01202 -0.01202 4.41096 R8 2.64358 -0.00016 0.00000 0.00004 0.00005 2.64363 R9 2.05767 -0.00004 0.00000 -0.00013 -0.00013 2.05754 R10 2.64019 0.00096 0.00000 0.00097 0.00097 2.64116 R11 2.05808 -0.00001 0.00000 -0.00003 -0.00003 2.05804 R12 2.86118 0.00021 0.00000 -0.00011 -0.00011 2.86107 R13 2.05755 -0.00003 0.00000 -0.00045 -0.00045 2.05709 R14 4.05623 0.00000 0.00000 0.01556 0.01556 4.07179 R15 2.69017 0.00005 0.00000 0.00018 0.00018 2.69035 R16 2.08394 -0.00006 0.00000 -0.00035 -0.00035 2.08359 R17 2.06645 0.00003 0.00000 0.00035 0.00035 2.06680 R18 1.83377 -0.00057 0.00000 -0.00268 -0.00268 1.83109 R19 2.78016 -0.00015 0.00000 0.00072 0.00073 2.78089 R20 2.64427 0.00072 0.00000 0.00089 0.00089 2.64516 R21 2.04430 -0.00009 0.00000 -0.00023 -0.00023 2.04408 R22 2.65676 0.00025 0.00000 -0.00044 -0.00045 2.65632 R23 2.27352 0.00013 0.00000 0.00002 0.00002 2.27354 R24 2.63041 -0.00016 0.00000 0.00024 0.00024 2.63065 R25 2.27385 0.00027 0.00000 0.00040 0.00040 2.27425 R26 2.81289 -0.00000 0.00000 -0.00139 -0.00139 2.81150 R27 2.04706 -0.00003 0.00000 -0.00024 -0.00024 2.04682 A1 1.94924 -0.00008 0.00000 -0.00060 -0.00060 1.94864 A2 1.94850 0.00000 0.00000 0.00008 0.00008 1.94858 A3 1.92086 -0.00005 0.00000 -0.00016 -0.00016 1.92070 A4 1.87864 0.00002 0.00000 -0.00030 -0.00030 1.87834 A5 1.89159 0.00007 0.00000 0.00053 0.00053 1.89212 A6 1.87227 0.00004 0.00000 0.00051 0.00051 1.87278 A7 2.13606 0.00006 0.00000 0.00090 0.00090 2.13696 A8 2.01726 -0.00007 0.00000 -0.00125 -0.00125 2.01601 A9 1.88037 -0.00011 0.00000 -0.00115 -0.00115 1.87922 A10 2.06276 -0.00001 0.00000 -0.00145 -0.00146 2.06131 A11 1.73683 0.00011 0.00000 0.00301 0.00301 1.73984 A12 1.41476 0.00003 0.00000 0.00231 0.00231 1.41707 A13 2.15099 0.00005 0.00000 -0.00069 -0.00069 2.15030 A14 2.05870 -0.00004 0.00000 0.00038 0.00038 2.05908 A15 2.05621 -0.00000 0.00000 0.00073 0.00073 2.05693 A16 2.13409 0.00001 0.00000 0.00034 0.00034 2.13443 A17 2.05804 -0.00006 0.00000 0.00009 0.00008 2.05812 A18 2.06650 0.00008 0.00000 0.00089 0.00088 2.06738 A19 2.13479 0.00015 0.00000 0.00288 0.00288 2.13767 A20 2.05254 -0.00003 0.00000 0.00135 0.00134 2.05389 A21 1.77813 -0.00012 0.00000 -0.00224 -0.00223 1.77590 A22 1.98628 -0.00015 0.00000 -0.00143 -0.00144 1.98485 A23 1.82953 0.00011 0.00000 0.00040 0.00040 1.82993 A24 1.52568 0.00005 0.00000 -0.00444 -0.00444 1.52123 A25 1.96019 0.00081 0.00000 0.00148 0.00148 1.96167 A26 1.91393 -0.00006 0.00000 -0.00018 -0.00018 1.91375 A27 1.92150 -0.00036 0.00000 -0.00141 -0.00141 1.92009 A28 1.93764 -0.00051 0.00000 -0.00220 -0.00220 1.93543 A29 1.85036 -0.00008 0.00000 0.00181 0.00181 1.85217 A30 1.87760 0.00018 0.00000 0.00050 0.00050 1.87809 A31 1.88413 0.00003 0.00000 0.00055 0.00055 1.88468 A32 1.63912 0.00004 0.00000 0.00354 0.00354 1.64266 A33 1.88997 -0.00001 0.00000 0.00221 0.00221 1.89217 A34 1.58214 0.00001 0.00000 -0.00113 -0.00112 1.58101 A35 1.88602 0.00002 0.00000 -0.00081 -0.00082 1.88521 A36 2.10184 -0.00006 0.00000 -0.00182 -0.00182 2.10002 A37 2.20610 0.00002 0.00000 0.00064 0.00064 2.20673 A38 1.87438 -0.00022 0.00000 -0.00049 -0.00049 1.87389 A39 2.29214 0.00009 0.00000 -0.00037 -0.00037 2.29177 A40 2.11667 0.00013 0.00000 0.00086 0.00086 2.11753 A41 1.90460 0.00037 0.00000 0.00109 0.00109 1.90568 A42 2.12320 0.00018 0.00000 0.00037 0.00037 2.12357 A43 1.88385 -0.00015 0.00000 -0.00070 -0.00069 1.88316 A44 2.27603 -0.00003 0.00000 0.00031 0.00031 2.27634 A45 1.92989 -0.00003 0.00000 -0.00214 -0.00214 1.92774 A46 1.73660 0.00012 0.00000 -0.00260 -0.00260 1.73401 A47 1.54574 -0.00005 0.00000 -0.00220 -0.00219 1.54354 A48 1.85958 -0.00003 0.00000 0.00108 0.00108 1.86066 A49 2.20795 0.00003 0.00000 0.00125 0.00124 2.20919 A50 2.08138 -0.00002 0.00000 0.00148 0.00146 2.08284 D1 0.53148 0.00007 0.00000 -0.00199 -0.00199 0.52949 D2 -3.00301 0.00001 0.00000 -0.00737 -0.00737 -3.01038 D3 -1.45999 -0.00002 0.00000 -0.00564 -0.00564 -1.46562 D4 2.63579 0.00004 0.00000 -0.00273 -0.00274 2.63305 D5 -0.89870 -0.00002 0.00000 -0.00812 -0.00812 -0.90682 D6 0.64432 -0.00006 0.00000 -0.00639 -0.00639 0.63794 D7 -1.57033 0.00006 0.00000 -0.00215 -0.00215 -1.57248 D8 1.17837 0.00001 0.00000 -0.00754 -0.00754 1.17084 D9 2.72139 -0.00003 0.00000 -0.00580 -0.00580 2.71559 D10 -3.03905 0.00001 0.00000 -0.00222 -0.00222 -3.04127 D11 -0.10078 0.00007 0.00000 0.00031 0.00031 -0.10048 D12 0.50513 0.00008 0.00000 0.00324 0.00323 0.50836 D13 -2.83979 0.00014 0.00000 0.00577 0.00576 -2.83403 D14 -0.97659 -0.00001 0.00000 -0.00080 -0.00079 -0.97738 D15 1.96168 0.00005 0.00000 0.00173 0.00174 1.96341 D16 1.05979 0.00005 0.00000 0.00524 0.00524 1.06503 D17 2.98805 0.00009 0.00000 0.00614 0.00615 2.99420 D18 -1.04437 0.00011 0.00000 0.00698 0.00698 -1.03739 D19 -1.18462 -0.00002 0.00000 0.00311 0.00311 -1.18151 D20 0.74364 0.00001 0.00000 0.00401 0.00402 0.74766 D21 2.99441 0.00004 0.00000 0.00484 0.00485 2.99926 D22 3.05149 -0.00001 0.00000 0.00461 0.00460 3.05609 D23 -1.30343 0.00003 0.00000 0.00551 0.00551 -1.29792 D24 0.94734 0.00005 0.00000 0.00634 0.00634 0.95368 D25 0.03872 -0.00004 0.00000 -0.00460 -0.00460 0.03411 D26 2.94008 0.00009 0.00000 0.00187 0.00187 2.94194 D27 -2.89982 -0.00010 0.00000 -0.00709 -0.00709 -2.90691 D28 0.00154 0.00003 0.00000 -0.00062 -0.00062 0.00092 D29 3.07851 0.00014 0.00000 -0.00023 -0.00024 3.07827 D30 -0.57939 0.00003 0.00000 0.00547 0.00548 -0.57391 D31 1.04941 0.00002 0.00000 -0.00052 -0.00053 1.04888 D32 0.17826 0.00003 0.00000 -0.00663 -0.00663 0.17162 D33 2.80355 -0.00008 0.00000 -0.00092 -0.00092 2.80263 D34 -1.85084 -0.00009 0.00000 -0.00692 -0.00692 -1.85776 D35 -3.04022 -0.00021 0.00000 -0.00994 -0.00994 -3.05016 D36 1.07984 -0.00008 0.00000 -0.00801 -0.00801 1.07183 D37 -0.98273 -0.00004 0.00000 -0.00766 -0.00766 -0.99039 D38 0.59994 -0.00014 0.00000 -0.01614 -0.01614 0.58380 D39 -1.56318 -0.00000 0.00000 -0.01421 -0.01421 -1.57739 D40 2.65743 0.00003 0.00000 -0.01386 -0.01386 2.64357 D41 -1.03667 -0.00020 0.00000 -0.01088 -0.01088 -1.04755 D42 3.08339 -0.00007 0.00000 -0.00895 -0.00895 3.07444 D43 1.02082 -0.00003 0.00000 -0.00860 -0.00860 1.01222 D44 -0.98141 0.00006 0.00000 0.00448 0.00448 -0.97693 D45 0.96973 0.00007 0.00000 0.00376 0.00376 0.97348 D46 3.05427 0.00005 0.00000 0.00470 0.00469 3.05896 D47 3.06129 -0.00010 0.00000 0.00213 0.00213 3.06341 D48 -1.27076 -0.00009 0.00000 0.00141 0.00141 -1.26936 D49 0.81377 -0.00011 0.00000 0.00234 0.00234 0.81612 D50 1.07241 0.00003 0.00000 0.00478 0.00478 1.07719 D51 3.02354 0.00005 0.00000 0.00406 0.00406 3.02761 D52 -1.17511 0.00003 0.00000 0.00500 0.00500 -1.17011 D53 -1.25350 -0.00020 0.00000 -0.03577 -0.03577 -1.28927 D54 0.89637 -0.00007 0.00000 -0.03656 -0.03656 0.85981 D55 2.93048 -0.00017 0.00000 -0.03606 -0.03607 2.89442 D56 1.81999 0.00000 0.00000 0.00137 0.00137 1.82136 D57 -1.32106 -0.00009 0.00000 -0.00097 -0.00097 -1.32203 D58 -0.11172 -0.00000 0.00000 -0.00216 -0.00216 -0.11388 D59 3.03042 -0.00009 0.00000 -0.00450 -0.00450 3.02592 D60 -2.83900 0.00004 0.00000 0.00197 0.00197 -2.83703 D61 0.30314 -0.00005 0.00000 -0.00037 -0.00037 0.30277 D62 0.12837 0.00010 0.00000 -0.00447 -0.00447 0.12389 D63 -1.74233 -0.00001 0.00000 -0.00109 -0.00109 -1.74342 D64 1.94619 0.00003 0.00000 -0.00860 -0.00861 1.93759 D65 1.88360 0.00015 0.00000 0.00005 0.00005 1.88366 D66 0.01290 0.00004 0.00000 0.00343 0.00343 0.01634 D67 -2.58176 0.00008 0.00000 -0.00408 -0.00408 -2.58584 D68 -1.70388 0.00008 0.00000 -0.00518 -0.00518 -1.70906 D69 2.70861 -0.00003 0.00000 -0.00180 -0.00180 2.70681 D70 0.11395 0.00001 0.00000 -0.00931 -0.00931 0.10464 D71 0.17137 0.00002 0.00000 -0.00003 -0.00003 0.17134 D72 -2.97071 0.00010 0.00000 0.00203 0.00203 -2.96868 D73 2.99138 0.00005 0.00000 0.00309 0.00309 2.99447 D74 -0.16403 -0.00000 0.00000 0.00217 0.00217 -0.16187 D75 -1.91429 -0.00004 0.00000 -0.00056 -0.00055 -1.91485 D76 0.09151 -0.00004 0.00000 -0.00360 -0.00360 0.08791 D77 2.73344 -0.00006 0.00000 0.00319 0.00319 2.73663 D78 1.21185 -0.00010 0.00000 -0.00159 -0.00159 1.21026 D79 -3.06553 -0.00010 0.00000 -0.00463 -0.00464 -3.07016 D80 -0.42360 -0.00011 0.00000 0.00215 0.00215 -0.42145 Item Value Threshold Converged? Maximum Force 0.000957 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.059497 0.001800 NO RMS Displacement 0.008801 0.001200 NO Predicted change in Energy=-2.005682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145609 -0.064572 -0.063795 2 6 0 0.086730 0.053790 1.432886 3 6 0 1.220771 -0.042247 2.234799 4 6 0 1.171907 -0.051167 3.632863 5 6 0 -0.033764 -0.003685 4.338201 6 6 0 -0.096391 -0.093791 5.848231 7 8 0 -1.433833 -0.143229 6.333660 8 1 0 -1.816285 0.742903 6.247602 9 1 0 0.452384 0.752677 6.293248 10 1 0 0.384441 -1.015326 6.188471 11 1 0 -0.854878 0.559834 3.898663 12 1 0 2.078931 -0.318495 4.173153 13 1 0 2.163492 -0.304031 1.757054 14 1 0 -0.775096 0.585602 1.826679 15 1 0 0.960302 -0.719095 -0.384875 16 1 0 -0.785117 -0.468657 -0.473679 17 1 0 0.298280 0.926600 -0.514562 18 6 0 -1.121538 -1.772484 2.241091 19 6 0 -0.177216 -2.767793 1.708955 20 8 0 0.577835 -3.250687 2.791821 21 6 0 0.018633 -2.790709 3.980771 22 8 0 0.395565 -3.189088 5.052022 23 6 0 -1.022671 -1.785125 3.637294 24 1 0 -1.819781 -1.584459 4.342645 25 8 0 0.004061 -3.171977 0.590367 26 1 0 -1.983826 -1.472929 1.660786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502508 0.000000 3 C 2.537716 1.392241 0.000000 4 C 3.836502 2.455305 1.398946 0.000000 5 C 4.406069 2.908380 2.449417 1.397640 0.000000 6 C 5.917048 4.421604 3.846357 2.553087 1.514012 7 O 6.590011 5.135028 4.884443 3.754019 2.441623 8 H 6.658436 5.222818 5.093403 4.049283 2.716723 9 H 6.416697 4.923948 4.206344 2.870806 2.151891 10 H 6.328649 4.883362 4.156664 2.842681 2.149840 11 H 4.134238 2.687519 2.727501 2.133501 1.088566 12 H 4.664111 3.408302 2.137748 1.089069 2.142388 13 H 2.728495 2.132150 1.088804 2.136783 3.403008 14 H 2.200981 1.086573 2.131723 2.731043 2.684133 15 H 1.093261 2.159800 2.718209 4.078373 4.879285 16 H 1.094322 2.160569 3.397244 4.568143 4.892332 17 H 1.099510 2.144552 3.057554 4.349757 4.952271 18 C 3.136100 2.334177 2.912074 3.187452 2.951232 19 C 3.248732 2.847317 3.107971 3.591882 3.817565 20 O 4.300312 3.606585 3.319296 3.361131 3.648063 21 C 4.879186 3.819362 3.470965 2.992687 2.810339 22 O 5.999721 4.869269 4.303525 3.530336 3.292515 23 C 4.245378 3.077628 3.168225 2.796928 2.154700 24 H 5.058609 3.845171 4.008290 3.435837 2.385104 25 O 3.178668 3.335003 3.738950 4.512217 4.907724 26 H 3.080932 2.582636 3.556091 3.983610 3.623529 6 7 8 9 10 6 C 0.000000 7 O 1.423670 0.000000 8 H 1.953865 0.968971 0.000000 9 H 1.102589 2.088563 2.269149 0.000000 10 H 1.093705 2.021820 2.817457 1.772407 0.000000 11 H 2.191653 2.599750 2.544667 2.734989 3.043068 12 H 2.754706 4.127714 4.539010 2.878866 2.723670 13 H 4.678568 5.823395 6.090953 4.962013 4.827879 14 H 4.134621 4.612808 4.544598 4.635176 4.788812 15 H 6.352891 7.155573 7.337344 6.857217 6.605168 16 H 6.370354 6.845919 6.907011 6.986728 6.786085 17 H 6.456167 7.144431 7.087452 6.811775 6.979194 18 C 4.108576 4.416007 4.781419 5.027290 4.292210 19 C 4.928532 5.464002 5.967483 5.814279 4.842795 20 O 4.445472 5.123254 5.798534 5.320024 4.070807 21 C 3.282378 3.828172 4.581688 4.253384 2.856526 22 O 3.233702 3.777109 4.667145 4.132962 2.452933 23 C 2.933743 3.183593 3.719470 3.958575 3.013479 24 H 2.731109 2.488020 3.007572 3.798656 2.930799 25 O 6.093476 6.650283 7.116477 6.937345 6.011206 26 H 4.795740 4.889411 5.096750 5.687543 5.130109 11 12 13 14 15 11 H 0.000000 12 H 3.074743 0.000000 13 H 3.800435 2.417621 0.000000 14 H 2.073679 3.803788 3.071090 0.000000 15 H 4.824856 4.710354 2.491547 3.099164 0.000000 16 H 4.492219 5.460620 3.701022 2.530457 1.765529 17 H 4.576116 5.166783 3.186488 2.598043 1.778596 18 C 2.873736 4.011228 3.630712 2.419159 3.512746 19 C 4.040686 4.142648 3.398728 3.408310 3.142489 20 O 4.218748 3.571991 3.502546 4.180793 4.080029 21 C 3.463510 3.223924 3.965968 4.082841 4.923128 22 O 4.116826 3.441866 4.722916 5.101134 5.998304 23 C 2.365439 3.472475 3.985044 2.993320 4.609387 24 H 2.392937 4.102603 4.918459 3.482903 5.552222 25 O 5.060534 5.028300 3.774839 4.031743 2.807512 26 H 3.227187 4.914336 4.309970 2.392926 3.663453 16 17 18 19 20 16 H 0.000000 17 H 1.766964 0.000000 18 C 3.030367 4.110299 0.000000 19 C 3.227919 4.338049 1.471582 0.000000 20 O 4.501202 5.334795 2.318675 1.405662 0.000000 21 C 5.087245 5.839915 2.315871 2.280357 1.392081 22 O 6.271214 6.923526 3.494238 3.417845 2.268376 23 C 4.323149 5.131888 1.399756 2.323558 2.329016 24 H 5.050992 5.863792 2.222482 3.321840 3.306046 25 O 3.010471 4.255087 2.439353 1.203106 2.276359 26 H 2.646017 3.962056 1.081679 2.223249 3.316892 21 22 23 24 25 21 C 0.000000 22 O 1.203480 0.000000 23 C 1.487780 2.446213 0.000000 24 H 2.228399 2.825918 1.083131 0.000000 25 O 3.411805 4.478832 3.501614 4.463878 0.000000 26 H 3.335973 4.484104 2.219881 2.689185 2.825643 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 -2.931062 -1.799273 -0.235895 2 6 0 -1.441297 -1.648976 -0.111230 3 6 0 -0.809909 -1.458769 1.114946 4 6 0 0.559434 -1.201117 1.239702 5 6 0 1.399560 -1.074490 0.129949 6 6 0 2.865234 -0.716666 0.256419 7 8 0 3.488771 -0.528232 -1.009493 8 1 0 3.609744 -1.399432 -1.416042 9 1 0 3.387319 -1.492726 0.840252 10 1 0 2.974425 0.230261 0.792698 11 1 0 1.169198 -1.673102 -0.749581 12 1 0 0.931380 -0.879475 2.211440 13 1 0 -1.435270 -1.323811 1.995970 14 1 0 -0.858831 -2.067590 -0.927402 15 1 0 -3.459058 -1.245232 0.544795 16 1 0 -3.293866 -1.436624 -1.202539 17 1 0 -3.210678 -2.859823 -0.158629 18 6 0 -0.838107 0.338669 -1.176036 19 6 0 -1.648965 1.185341 -0.286537 20 8 0 -0.768058 1.820947 0.605592 21 6 0 0.542055 1.601169 0.189432 22 8 0 1.471647 2.166898 0.703409 23 6 0 0.511248 0.593677 -0.904872 24 1 0 1.330593 0.553134 -1.612120 25 8 0 -2.835545 1.377959 -0.237655 26 1 0 -1.248617 -0.023543 -2.108941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0270484 0.5815251 0.4480526 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 929.7698701793 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000714 0.000002 -0.001445 Ang= 0.18 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) = -689.098866065 A.U. after 11 cycles NFock= 11 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 0.000002245 0.000017413 0.000015389 2 6 -0.000092919 -0.000138660 0.000007853 3 6 -0.000000792 0.000040825 0.000183105 4 6 0.000118840 0.000082866 -0.000091869 5 6 -0.000211372 -0.000222747 -0.000111816 6 6 0.000065375 0.000064774 0.000087319 7 8 0.000296994 -0.000525333 0.000002952 8 1 -0.000259922 0.000557461 -0.000053792 9 1 0.000047819 -0.000041729 0.000001348 10 1 -0.000086240 -0.000023722 -0.000003578 11 1 -0.000040278 -0.000007801 -0.000007685 12 1 0.000003635 0.000016787 0.000000645 13 1 0.000009681 0.000005127 0.000008690 14 1 -0.000007308 0.000037809 -0.000008126 15 1 -0.000007918 -0.000016955 -0.000013397 16 1 -0.000002142 0.000019232 -0.000000123 17 1 0.000014753 -0.000003832 -0.000005830 18 6 0.000124425 0.000030509 -0.000130067 19 6 -0.000236975 0.000053462 -0.000074252 20 8 0.000107350 -0.000014060 0.000221626 21 6 -0.000022193 -0.000208103 -0.000248596 22 8 0.000068461 0.000038288 0.000020199 23 6 0.000190457 0.000352003 0.000157268 24 1 -0.000094502 -0.000094428 -0.000037204 25 8 0.000017817 -0.000024334 0.000061018 26 1 -0.000005291 0.000005147 0.000018923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557461 RMS 0.000136740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618024 RMS 0.000061075 Search for a saddle point. Step number 25 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 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 --- -0.01907 0.00142 0.00317 0.00618 0.01157 Eigenvalues --- 0.01411 0.01619 0.01802 0.02106 0.02153 Eigenvalues --- 0.02473 0.03202 0.03476 0.03570 0.04114 Eigenvalues --- 0.04402 0.04718 0.04861 0.05492 0.05567 Eigenvalues --- 0.05833 0.06306 0.06310 0.06596 0.06729 Eigenvalues --- 0.07234 0.07857 0.07942 0.09145 0.10952 Eigenvalues --- 0.12431 0.12447 0.12641 0.14462 0.15746 Eigenvalues --- 0.15844 0.15976 0.15987 0.16015 0.16118 Eigenvalues --- 0.16615 0.18088 0.20280 0.21869 0.23200 Eigenvalues --- 0.24992 0.25061 0.32210 0.33783 0.34802 Eigenvalues --- 0.34813 0.34816 0.34823 0.34877 0.35131 Eigenvalues --- 0.35151 0.35181 0.35184 0.35467 0.35736 Eigenvalues --- 0.35739 0.35866 0.37396 0.38686 0.40270 Eigenvalues --- 0.40871 0.44045 0.44161 0.45662 0.47092 Eigenvalues --- 1.03530 1.03560 Eigenvectors required to have negative eigenvalues: R14 R7 D61 D30 D69 1 0.47958 0.44276 -0.19550 0.19181 0.18032 D67 D60 D12 D4 D7 1 -0.16473 -0.14483 -0.14117 -0.14098 -0.13902 RFO step: Lambda0=2.598446983D-06 Lambda=-3.85501769D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227056 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83933 0.00000 0.00000 -0.00007 -0.00007 2.83926 R2 2.06596 0.00001 0.00000 0.00003 0.00003 2.06599 R3 2.06797 -0.00001 0.00000 0.00000 0.00000 2.06797 R4 2.07777 0.00000 0.00000 -0.00001 -0.00001 2.07777 R5 2.63095 0.00007 0.00000 -0.00040 -0.00040 2.63056 R6 2.05333 0.00002 0.00000 0.00003 0.00003 2.05335 R7 4.41096 -0.00007 0.00000 0.00373 0.00373 4.41469 R8 2.64363 -0.00014 0.00000 0.00030 0.00030 2.64393 R9 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R10 2.64116 0.00005 0.00000 -0.00058 -0.00058 2.64057 R11 2.05804 -0.00000 0.00000 -0.00001 -0.00001 2.05803 R12 2.86107 0.00003 0.00000 -0.00013 -0.00013 2.86093 R13 2.05709 0.00003 0.00000 -0.00001 -0.00001 2.05708 R14 4.07179 -0.00014 0.00000 0.00479 0.00479 4.07658 R15 2.69035 -0.00006 0.00000 -0.00032 -0.00032 2.69002 R16 2.08359 -0.00001 0.00000 0.00003 0.00003 2.08362 R17 2.06680 -0.00002 0.00000 -0.00005 -0.00005 2.06675 R18 1.83109 0.00062 0.00000 0.00108 0.00108 1.83217 R19 2.78089 -0.00006 0.00000 -0.00014 -0.00014 2.78075 R20 2.64516 0.00002 0.00000 -0.00073 -0.00073 2.64443 R21 2.04408 -0.00000 0.00000 -0.00004 -0.00004 2.04404 R22 2.65632 0.00013 0.00000 0.00013 0.00013 2.65645 R23 2.27354 -0.00005 0.00000 -0.00005 -0.00005 2.27349 R24 2.63065 -0.00016 0.00000 -0.00033 -0.00033 2.63032 R25 2.27425 0.00003 0.00000 0.00006 0.00006 2.27431 R26 2.81150 0.00009 0.00000 0.00006 0.00006 2.81156 R27 2.04682 0.00003 0.00000 0.00004 0.00004 2.04686 A1 1.94864 0.00002 0.00000 0.00008 0.00008 1.94872 A2 1.94858 -0.00001 0.00000 -0.00007 -0.00007 1.94851 A3 1.92070 0.00001 0.00000 0.00013 0.00013 1.92083 A4 1.87834 -0.00001 0.00000 -0.00010 -0.00010 1.87824 A5 1.89212 -0.00001 0.00000 0.00002 0.00002 1.89214 A6 1.87278 -0.00000 0.00000 -0.00007 -0.00007 1.87271 A7 2.13696 0.00001 0.00000 0.00049 0.00049 2.13745 A8 2.01601 -0.00001 0.00000 0.00006 0.00006 2.01607 A9 1.87922 -0.00001 0.00000 -0.00037 -0.00037 1.87885 A10 2.06131 -0.00001 0.00000 -0.00003 -0.00003 2.06128 A11 1.73984 0.00001 0.00000 -0.00028 -0.00028 1.73956 A12 1.41707 0.00001 0.00000 -0.00077 -0.00077 1.41630 A13 2.15030 0.00002 0.00000 0.00027 0.00027 2.15057 A14 2.05908 0.00000 0.00000 0.00004 0.00004 2.05912 A15 2.05693 -0.00002 0.00000 -0.00015 -0.00015 2.05678 A16 2.13443 -0.00004 0.00000 0.00016 0.00016 2.13458 A17 2.05812 0.00002 0.00000 -0.00003 -0.00003 2.05809 A18 2.06738 0.00002 0.00000 0.00002 0.00002 2.06740 A19 2.13767 -0.00004 0.00000 0.00039 0.00039 2.13806 A20 2.05389 0.00001 0.00000 0.00034 0.00034 2.05422 A21 1.77590 0.00004 0.00000 -0.00034 -0.00034 1.77555 A22 1.98485 0.00001 0.00000 0.00026 0.00026 1.98511 A23 1.82993 0.00001 0.00000 -0.00032 -0.00032 1.82961 A24 1.52123 -0.00001 0.00000 -0.00147 -0.00147 1.51976 A25 1.96167 -0.00007 0.00000 -0.00039 -0.00039 1.96128 A26 1.91375 0.00002 0.00000 0.00042 0.00042 1.91417 A27 1.92009 0.00002 0.00000 -0.00020 -0.00020 1.91989 A28 1.93543 0.00003 0.00000 0.00076 0.00076 1.93619 A29 1.85217 0.00000 0.00000 -0.00072 -0.00072 1.85145 A30 1.87809 -0.00000 0.00000 0.00011 0.00011 1.87821 A31 1.88468 0.00003 0.00000 -0.00020 -0.00020 1.88448 A32 1.64266 0.00005 0.00000 -0.00005 -0.00005 1.64261 A33 1.89217 -0.00003 0.00000 -0.00023 -0.00023 1.89195 A34 1.58101 0.00001 0.00000 -0.00101 -0.00101 1.58000 A35 1.88521 -0.00002 0.00000 -0.00005 -0.00005 1.88516 A36 2.10002 0.00000 0.00000 0.00014 0.00013 2.10015 A37 2.20673 0.00000 0.00000 0.00053 0.00053 2.20726 A38 1.87389 0.00004 0.00000 0.00018 0.00018 1.87407 A39 2.29177 0.00003 0.00000 -0.00001 -0.00001 2.29176 A40 2.11753 -0.00007 0.00000 -0.00017 -0.00017 2.11735 A41 1.90568 -0.00005 0.00000 -0.00035 -0.00035 1.90533 A42 2.12357 -0.00004 0.00000 -0.00016 -0.00016 2.12341 A43 1.88316 0.00006 0.00000 0.00018 0.00018 1.88334 A44 2.27634 -0.00002 0.00000 -0.00003 -0.00003 2.27630 A45 1.92774 0.00001 0.00000 -0.00010 -0.00010 1.92765 A46 1.73401 0.00004 0.00000 -0.00077 -0.00077 1.73323 A47 1.54354 0.00001 0.00000 -0.00057 -0.00057 1.54298 A48 1.86066 -0.00004 0.00000 0.00006 0.00006 1.86072 A49 2.20919 -0.00002 0.00000 0.00009 0.00009 2.20928 A50 2.08284 0.00003 0.00000 0.00065 0.00065 2.08349 D1 0.52949 0.00003 0.00000 -0.00308 -0.00308 0.52641 D2 -3.01038 0.00000 0.00000 -0.00166 -0.00166 -3.01203 D3 -1.46562 0.00001 0.00000 -0.00270 -0.00270 -1.46832 D4 2.63305 0.00003 0.00000 -0.00320 -0.00320 2.62986 D5 -0.90682 0.00000 0.00000 -0.00178 -0.00178 -0.90859 D6 0.63794 0.00001 0.00000 -0.00282 -0.00282 0.63512 D7 -1.57248 0.00002 0.00000 -0.00324 -0.00324 -1.57572 D8 1.17084 -0.00000 0.00000 -0.00182 -0.00182 1.16901 D9 2.71559 0.00001 0.00000 -0.00286 -0.00286 2.71273 D10 -3.04127 -0.00000 0.00000 -0.00025 -0.00025 -3.04151 D11 -0.10048 -0.00000 0.00000 0.00066 0.00066 -0.09982 D12 0.50836 0.00002 0.00000 -0.00172 -0.00172 0.50664 D13 -2.83403 0.00002 0.00000 -0.00082 -0.00082 -2.83485 D14 -0.97738 0.00000 0.00000 -0.00069 -0.00069 -0.97807 D15 1.96341 0.00000 0.00000 0.00021 0.00021 1.96362 D16 1.06503 0.00000 0.00000 0.00051 0.00051 1.06554 D17 2.99420 -0.00000 0.00000 0.00040 0.00040 2.99460 D18 -1.03739 -0.00000 0.00000 0.00047 0.00047 -1.03692 D19 -1.18151 -0.00001 0.00000 0.00028 0.00028 -1.18123 D20 0.74766 -0.00001 0.00000 0.00016 0.00016 0.74783 D21 2.99926 -0.00002 0.00000 0.00024 0.00024 2.99949 D22 3.05609 -0.00000 0.00000 0.00037 0.00037 3.05646 D23 -1.29792 -0.00000 0.00000 0.00026 0.00026 -1.29766 D24 0.95368 -0.00001 0.00000 0.00033 0.00033 0.95400 D25 0.03411 0.00001 0.00000 0.00020 0.00020 0.03432 D26 2.94194 0.00001 0.00000 0.00091 0.00091 2.94285 D27 -2.90691 0.00001 0.00000 -0.00072 -0.00072 -2.90763 D28 0.00092 0.00001 0.00000 -0.00001 -0.00001 0.00091 D29 3.07827 0.00001 0.00000 -0.00043 -0.00043 3.07784 D30 -0.57391 -0.00002 0.00000 0.00186 0.00186 -0.57206 D31 1.04888 -0.00001 0.00000 0.00006 0.00006 1.04894 D32 0.17162 0.00001 0.00000 -0.00114 -0.00114 0.17049 D33 2.80263 -0.00002 0.00000 0.00115 0.00115 2.80378 D34 -1.85776 -0.00000 0.00000 -0.00065 -0.00065 -1.85841 D35 -3.05016 -0.00005 0.00000 -0.00412 -0.00412 -3.05428 D36 1.07183 -0.00005 0.00000 -0.00513 -0.00513 1.06670 D37 -0.99039 -0.00008 0.00000 -0.00541 -0.00541 -0.99580 D38 0.58380 -0.00002 0.00000 -0.00635 -0.00635 0.57745 D39 -1.57739 -0.00002 0.00000 -0.00736 -0.00736 -1.58475 D40 2.64357 -0.00005 0.00000 -0.00763 -0.00763 2.63594 D41 -1.04755 -0.00002 0.00000 -0.00461 -0.00461 -1.05216 D42 3.07444 -0.00002 0.00000 -0.00562 -0.00562 3.06882 D43 1.01222 -0.00005 0.00000 -0.00590 -0.00590 1.00632 D44 -0.97693 -0.00002 0.00000 0.00010 0.00010 -0.97683 D45 0.97348 -0.00004 0.00000 -0.00023 -0.00023 0.97326 D46 3.05896 -0.00000 0.00000 0.00028 0.00028 3.05924 D47 3.06341 0.00001 0.00000 -0.00002 -0.00002 3.06339 D48 -1.26936 -0.00001 0.00000 -0.00035 -0.00035 -1.26970 D49 0.81612 0.00002 0.00000 0.00016 0.00016 0.81628 D50 1.07719 -0.00000 0.00000 0.00012 0.00012 1.07731 D51 3.02761 -0.00002 0.00000 -0.00021 -0.00021 3.02740 D52 -1.17011 0.00001 0.00000 0.00030 0.00031 -1.16980 D53 -1.28927 -0.00000 0.00000 0.00382 0.00382 -1.28545 D54 0.85981 0.00000 0.00000 0.00465 0.00465 0.86446 D55 2.89442 0.00001 0.00000 0.00476 0.00476 2.89917 D56 1.82136 -0.00004 0.00000 -0.00060 -0.00060 1.82076 D57 -1.32203 -0.00002 0.00000 -0.00113 -0.00113 -1.32316 D58 -0.11388 -0.00002 0.00000 -0.00033 -0.00033 -0.11421 D59 3.02592 -0.00001 0.00000 -0.00086 -0.00086 3.02506 D60 -2.83703 0.00000 0.00000 -0.00180 -0.00180 -2.83883 D61 0.30277 0.00002 0.00000 -0.00233 -0.00233 0.30044 D62 0.12389 0.00000 0.00000 -0.00021 -0.00021 0.12368 D63 -1.74342 -0.00003 0.00000 0.00069 0.00069 -1.74273 D64 1.93759 0.00002 0.00000 -0.00102 -0.00102 1.93657 D65 1.88366 0.00004 0.00000 -0.00037 -0.00037 1.88328 D66 0.01634 0.00001 0.00000 0.00053 0.00053 0.01687 D67 -2.58584 0.00006 0.00000 -0.00118 -0.00118 -2.58702 D68 -1.70906 0.00001 0.00000 0.00107 0.00107 -1.70799 D69 2.70681 -0.00002 0.00000 0.00197 0.00197 2.70878 D70 0.10464 0.00003 0.00000 0.00026 0.00026 0.10490 D71 0.17134 0.00003 0.00000 -0.00005 -0.00005 0.17129 D72 -2.96868 0.00002 0.00000 0.00042 0.00042 -2.96826 D73 2.99447 0.00000 0.00000 0.00134 0.00134 2.99581 D74 -0.16187 -0.00002 0.00000 0.00038 0.00038 -0.16149 D75 -1.91485 -0.00000 0.00000 -0.00014 -0.00014 -1.91498 D76 0.08791 0.00002 0.00000 -0.00054 -0.00054 0.08738 D77 2.73663 -0.00004 0.00000 0.00084 0.00084 2.73747 D78 1.21026 -0.00003 0.00000 -0.00121 -0.00121 1.20905 D79 -3.07016 -0.00002 0.00000 -0.00161 -0.00161 -3.07177 D80 -0.42145 -0.00008 0.00000 -0.00024 -0.00024 -0.42168 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.012935 0.001800 NO RMS Displacement 0.002270 0.001200 NO Predicted change in Energy=-6.281046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145379 -0.063578 -0.063573 2 6 0 0.086853 0.054357 1.433118 3 6 0 1.220505 -0.041972 2.235180 4 6 0 1.171674 -0.050944 3.633404 5 6 0 -0.033599 -0.003446 4.338810 6 6 0 -0.096587 -0.094112 5.848720 7 8 0 -1.434253 -0.137896 6.333572 8 1 0 -1.813952 0.749749 6.244512 9 1 0 0.456700 0.748962 6.294628 10 1 0 0.379066 -1.018602 6.188135 11 1 0 -0.855532 0.558570 3.898886 12 1 0 2.078899 -0.317685 4.173636 13 1 0 2.163460 -0.303141 1.757557 14 1 0 -0.775503 0.584982 1.827391 15 1 0 0.961819 -0.715664 -0.385234 16 1 0 -0.784342 -0.470425 -0.473012 17 1 0 0.294780 0.928073 -0.514377 18 6 0 -1.121924 -1.774246 2.241007 19 6 0 -0.176995 -2.768875 1.708874 20 8 0 0.578630 -3.251378 2.791605 21 6 0 0.019120 -2.791645 3.980298 22 8 0 0.397305 -3.188740 5.051620 23 6 0 -1.023252 -1.787116 3.636836 24 1 0 -1.820276 -1.586062 4.342208 25 8 0 0.004151 -3.173310 0.590384 26 1 0 -1.983583 -1.473997 1.660166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502471 0.000000 3 C 2.537840 1.392031 0.000000 4 C 3.836806 2.455440 1.399105 0.000000 5 C 4.406429 2.908761 2.449392 1.397332 0.000000 6 C 5.917321 4.421904 3.846442 2.553032 1.513941 7 O 6.589706 5.134703 4.884031 3.753575 2.441103 8 H 6.655254 5.219783 5.090137 4.046351 2.714528 9 H 6.417465 4.924788 4.205721 2.869346 2.152147 10 H 6.328549 4.883320 4.157845 2.844510 2.149613 11 H 4.134002 2.687439 2.727361 2.133436 1.088562 12 H 4.664441 3.408387 2.137865 1.089063 2.142119 13 H 2.728838 2.131986 1.088805 2.136830 3.402903 14 H 2.201000 1.086587 2.131528 2.730857 2.684006 15 H 1.093277 2.159838 2.717968 4.078645 4.880030 16 H 1.094324 2.160488 3.396658 4.567780 4.892372 17 H 1.099507 2.144610 3.059088 4.351035 4.952675 18 C 3.137440 2.336153 2.913380 3.188908 2.953127 19 C 3.250250 2.848911 3.109020 3.593032 3.818995 20 O 4.301374 3.607660 3.319925 3.362010 3.649347 21 C 4.879671 3.820005 3.471234 2.993352 2.811647 22 O 5.999609 4.869047 4.302574 3.529412 3.292396 23 C 4.246093 3.078916 3.169323 2.798572 2.157233 24 H 5.058919 3.845896 4.008757 3.436678 2.386817 25 O 3.180886 3.336895 3.740341 4.513563 4.909191 26 H 3.081077 2.583432 3.556336 3.984269 3.624926 6 7 8 9 10 6 C 0.000000 7 O 1.423499 0.000000 8 H 1.953995 0.969544 0.000000 9 H 1.102603 2.088957 2.271206 0.000000 10 H 1.093677 2.021119 2.817725 1.772470 0.000000 11 H 2.191767 2.597629 2.541079 2.738207 3.041770 12 H 2.754746 4.127939 4.536764 2.875389 2.727438 13 H 4.678580 5.823294 6.087787 4.960338 4.829696 14 H 4.134390 4.611092 4.540537 4.636961 4.787546 15 H 6.353639 7.156628 7.335248 6.857173 6.606099 16 H 6.370158 6.845622 6.904639 6.987706 6.784165 17 H 6.456550 7.142846 7.082453 6.813285 6.979994 18 C 4.109715 4.418628 4.783043 5.028963 4.289963 19 C 4.929417 5.467228 5.969284 5.814283 4.841119 20 O 4.446369 5.127475 5.801382 5.318717 4.069586 21 C 3.283454 3.833089 4.585661 4.252469 2.854432 22 O 3.233577 3.782281 4.671652 4.129660 2.449795 23 C 2.935541 3.187669 3.723018 3.960531 3.011019 24 H 2.732508 2.492334 3.012443 3.801171 2.926869 25 O 6.094399 6.653341 7.117938 6.937392 6.009837 26 H 4.796751 4.891590 5.098044 5.689883 5.127573 11 12 13 14 15 11 H 0.000000 12 H 3.074767 0.000000 13 H 3.800282 2.417602 0.000000 14 H 2.073208 3.803588 3.071016 0.000000 15 H 4.824947 4.710579 2.491118 3.099302 0.000000 16 H 4.491925 5.460111 3.700400 2.530971 1.765481 17 H 4.575658 5.168410 3.188971 2.597518 1.778619 18 C 2.874292 4.012716 3.632027 2.420133 3.515639 19 C 4.040848 4.143965 3.399992 3.408902 3.146086 20 O 4.218838 3.573146 3.503290 4.181034 4.082767 21 C 3.463464 3.224988 3.966286 4.082652 4.925063 22 O 4.115911 3.441158 4.721953 5.100207 5.999514 23 C 2.366229 3.474294 3.986101 2.993713 4.611459 24 H 2.393055 4.103749 4.918989 3.482712 5.553949 25 O 5.060846 5.029798 3.776609 4.032717 2.812291 26 H 3.227336 4.915115 4.310262 2.393077 3.665259 16 17 18 19 20 16 H 0.000000 17 H 1.766921 0.000000 18 C 3.029820 4.111170 0.000000 19 C 3.226820 4.339682 1.471510 0.000000 20 O 4.499902 5.336468 2.318828 1.405733 0.000000 21 C 5.085822 5.840753 2.315646 2.279989 1.391905 22 O 6.269536 6.923799 3.494052 3.417611 2.268143 23 C 4.322222 5.132448 1.399371 2.323153 2.329057 24 H 5.050163 5.863510 2.222195 3.321726 3.306417 25 O 3.009671 4.257499 2.439258 1.203080 2.276290 26 H 2.644954 3.960999 1.081658 2.223250 3.317254 21 22 23 24 25 21 C 0.000000 22 O 1.203511 0.000000 23 C 1.487812 2.446251 0.000000 24 H 2.228853 2.826571 1.083152 0.000000 25 O 3.411365 4.478553 3.501137 4.463638 0.000000 26 H 3.336171 4.484522 2.219798 2.689345 2.825453 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 -2.928801 -1.803298 -0.235153 2 6 0 -1.439296 -1.650984 -0.110280 3 6 0 -0.807906 -1.459165 1.115405 4 6 0 0.561319 -1.199952 1.240015 5 6 0 1.401280 -1.073042 0.130558 6 6 0 2.866412 -0.713089 0.256410 7 8 0 3.490178 -0.530309 -1.010026 8 1 0 3.609053 -1.403722 -1.413802 9 1 0 3.389050 -1.484994 0.845262 10 1 0 2.973920 0.237192 0.787011 11 1 0 1.170943 -1.670900 -0.749486 12 1 0 0.933005 -0.878023 2.211750 13 1 0 -1.433160 -1.324998 1.996628 14 1 0 -0.856120 -2.068138 -0.926711 15 1 0 -3.457664 -1.251975 0.546896 16 1 0 -3.292213 -1.438766 -1.200862 17 1 0 -3.206875 -2.864444 -0.160588 18 6 0 -0.838890 0.338993 -1.176635 19 6 0 -1.650527 1.184587 -0.286939 20 8 0 -0.770365 1.821132 0.605367 21 6 0 0.539697 1.602707 0.188922 22 8 0 1.468880 2.168364 0.703791 23 6 0 0.509829 0.595706 -0.905903 24 1 0 1.329262 0.555271 -1.613091 25 8 0 -2.837239 1.376268 -0.238210 26 1 0 -1.249543 -0.024923 -2.108789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0262279 0.5813911 0.4478798 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 929.6441820100 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000205 -0.000026 -0.000437 Ang= 0.06 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) = -689.098867096 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.000023268 0.000007809 0.000012854 2 6 0.000048284 -0.000028569 0.000005099 3 6 -0.000041142 0.000057958 -0.000023713 4 6 0.000022033 0.000077249 0.000040686 5 6 -0.000036448 -0.000025000 -0.000087033 6 6 0.000061975 -0.000050548 0.000027565 7 8 -0.000007168 0.000020221 0.000011706 8 1 -0.000067390 0.000072986 0.000016015 9 1 0.000004783 -0.000030126 0.000010884 10 1 0.000006449 -0.000019344 0.000007374 11 1 -0.000033620 -0.000037865 -0.000002351 12 1 0.000003902 -0.000005282 -0.000003598 13 1 0.000001827 -0.000021190 0.000001959 14 1 -0.000021666 -0.000003322 -0.000014602 15 1 -0.000006827 -0.000008686 -0.000004089 16 1 -0.000009322 0.000017628 -0.000005175 17 1 0.000014971 -0.000003355 -0.000006693 18 6 0.000058544 -0.000076958 -0.000003287 19 6 -0.000157961 0.000012364 -0.000137327 20 8 0.000015547 0.000028415 0.000157230 21 6 0.000076361 -0.000084057 -0.000144682 22 8 -0.000000648 -0.000011116 0.000056117 23 6 0.000067652 0.000137895 0.000064918 24 1 -0.000030768 -0.000043587 -0.000016704 25 8 0.000017387 0.000002605 0.000013963 26 1 -0.000010025 0.000013876 0.000022885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157961 RMS 0.000050594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102529 RMS 0.000023014 Search for a saddle point. Step number 26 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01747 0.00122 0.00314 0.00525 0.00983 Eigenvalues --- 0.01408 0.01568 0.01790 0.02100 0.02150 Eigenvalues --- 0.02441 0.03200 0.03491 0.03580 0.04107 Eigenvalues --- 0.04403 0.04722 0.04857 0.05511 0.05568 Eigenvalues --- 0.05828 0.06306 0.06310 0.06594 0.06734 Eigenvalues --- 0.07235 0.07856 0.07942 0.09145 0.10951 Eigenvalues --- 0.12422 0.12446 0.12640 0.14467 0.15745 Eigenvalues --- 0.15844 0.15975 0.15987 0.16013 0.16119 Eigenvalues --- 0.16622 0.18104 0.20281 0.21888 0.23214 Eigenvalues --- 0.24987 0.25063 0.32206 0.33783 0.34802 Eigenvalues --- 0.34813 0.34816 0.34824 0.34877 0.35132 Eigenvalues --- 0.35152 0.35181 0.35184 0.35468 0.35736 Eigenvalues --- 0.35739 0.35872 0.37408 0.38784 0.40281 Eigenvalues --- 0.40870 0.44006 0.44152 0.45675 0.47105 Eigenvalues --- 1.03528 1.03561 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D61 D69 1 -0.48832 -0.44630 -0.19745 0.19108 -0.18341 D67 D60 D12 D33 D77 1 0.15759 0.14716 0.13475 -0.13016 -0.12215 RFO step: Lambda0=9.788431799D-08 Lambda=-2.66526955D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00386088 RMS(Int)= 0.00001274 Iteration 2 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83926 0.00000 0.00000 0.00010 0.00010 2.83936 R2 2.06599 0.00000 0.00000 0.00002 0.00002 2.06601 R3 2.06797 0.00000 0.00000 0.00004 0.00004 2.06802 R4 2.07777 0.00000 0.00000 -0.00002 -0.00002 2.07775 R5 2.63056 -0.00003 0.00000 -0.00018 -0.00018 2.63038 R6 2.05335 0.00001 0.00000 0.00008 0.00008 2.05343 R7 4.41469 0.00003 0.00000 0.00105 0.00105 4.41574 R8 2.64393 0.00003 0.00000 0.00026 0.00026 2.64419 R9 2.05754 0.00001 0.00000 0.00004 0.00004 2.05758 R10 2.64057 0.00001 0.00000 -0.00023 -0.00023 2.64035 R11 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R12 2.86093 0.00007 0.00000 0.00033 0.00033 2.86127 R13 2.05708 0.00001 0.00000 -0.00002 -0.00002 2.05706 R14 4.07658 -0.00003 0.00000 0.00258 0.00258 4.07916 R15 2.69002 0.00007 0.00000 0.00013 0.00013 2.69016 R16 2.08362 -0.00002 0.00000 -0.00006 -0.00006 2.08356 R17 2.06675 0.00002 0.00000 0.00013 0.00013 2.06688 R18 1.83217 0.00009 0.00000 0.00057 0.00057 1.83275 R19 2.78075 -0.00004 0.00000 -0.00012 -0.00012 2.78063 R20 2.64443 0.00003 0.00000 -0.00013 -0.00013 2.64430 R21 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R22 2.65645 0.00010 0.00000 0.00034 0.00034 2.65679 R23 2.27349 -0.00001 0.00000 -0.00006 -0.00006 2.27343 R24 2.63032 -0.00009 0.00000 -0.00038 -0.00038 2.62994 R25 2.27431 0.00005 0.00000 0.00016 0.00016 2.27447 R26 2.81156 0.00005 0.00000 0.00007 0.00007 2.81163 R27 2.04686 0.00000 0.00000 0.00001 0.00001 2.04687 A1 1.94872 0.00000 0.00000 0.00011 0.00011 1.94883 A2 1.94851 0.00000 0.00000 0.00003 0.00003 1.94854 A3 1.92083 0.00001 0.00000 0.00017 0.00017 1.92099 A4 1.87824 -0.00000 0.00000 -0.00007 -0.00007 1.87817 A5 1.89214 -0.00001 0.00000 -0.00010 -0.00010 1.89204 A6 1.87271 -0.00001 0.00000 -0.00015 -0.00015 1.87256 A7 2.13745 0.00000 0.00000 0.00018 0.00018 2.13762 A8 2.01607 0.00000 0.00000 -0.00001 -0.00001 2.01606 A9 1.87885 0.00001 0.00000 -0.00004 -0.00004 1.87881 A10 2.06128 -0.00001 0.00000 -0.00014 -0.00014 2.06114 A11 1.73956 0.00000 0.00000 0.00011 0.00011 1.73967 A12 1.41630 -0.00000 0.00000 -0.00021 -0.00021 1.41609 A13 2.15057 0.00001 0.00000 0.00030 0.00030 2.15087 A14 2.05912 -0.00000 0.00000 -0.00008 -0.00008 2.05904 A15 2.05678 -0.00001 0.00000 -0.00015 -0.00015 2.05663 A16 2.13458 -0.00000 0.00000 0.00026 0.00026 2.13484 A17 2.05809 -0.00000 0.00000 -0.00019 -0.00019 2.05790 A18 2.06740 0.00001 0.00000 -0.00004 -0.00004 2.06736 A19 2.13806 -0.00001 0.00000 0.00035 0.00035 2.13841 A20 2.05422 0.00001 0.00000 0.00031 0.00031 2.05453 A21 1.77555 0.00001 0.00000 0.00017 0.00017 1.77572 A22 1.98511 0.00000 0.00000 0.00000 0.00000 1.98511 A23 1.82961 0.00000 0.00000 -0.00024 -0.00024 1.82937 A24 1.51976 -0.00001 0.00000 -0.00142 -0.00142 1.51834 A25 1.96128 0.00001 0.00000 -0.00011 -0.00011 1.96117 A26 1.91417 0.00002 0.00000 0.00041 0.00041 1.91459 A27 1.91989 -0.00000 0.00000 0.00011 0.00011 1.92000 A28 1.93619 -0.00003 0.00000 -0.00021 -0.00021 1.93598 A29 1.85145 0.00002 0.00000 0.00007 0.00007 1.85152 A30 1.87821 -0.00001 0.00000 -0.00030 -0.00030 1.87790 A31 1.88448 0.00007 0.00000 0.00054 0.00054 1.88502 A32 1.64261 0.00001 0.00000 0.00061 0.00061 1.64322 A33 1.89195 -0.00001 0.00000 -0.00000 -0.00000 1.89195 A34 1.58000 0.00001 0.00000 -0.00058 -0.00058 1.57942 A35 1.88516 0.00002 0.00000 0.00019 0.00019 1.88535 A36 2.10015 -0.00001 0.00000 -0.00006 -0.00006 2.10010 A37 2.20726 -0.00001 0.00000 -0.00009 -0.00009 2.20717 A38 1.87407 -0.00003 0.00000 -0.00026 -0.00026 1.87381 A39 2.29176 0.00003 0.00000 0.00016 0.00016 2.29192 A40 2.11735 -0.00000 0.00000 0.00010 0.00010 2.11746 A41 1.90533 0.00002 0.00000 0.00012 0.00012 1.90545 A42 2.12341 0.00002 0.00000 0.00016 0.00016 2.12357 A43 1.88334 0.00000 0.00000 0.00001 0.00001 1.88335 A44 2.27630 -0.00003 0.00000 -0.00017 -0.00017 2.27614 A45 1.92765 0.00001 0.00000 0.00012 0.00012 1.92776 A46 1.73323 0.00002 0.00000 0.00014 0.00014 1.73337 A47 1.54298 -0.00000 0.00000 -0.00002 -0.00002 1.54296 A48 1.86072 -0.00002 0.00000 -0.00008 -0.00008 1.86064 A49 2.20928 -0.00001 0.00000 -0.00039 -0.00039 2.20890 A50 2.08349 0.00001 0.00000 0.00037 0.00037 2.08386 D1 0.52641 0.00002 0.00000 -0.00256 -0.00256 0.52386 D2 -3.01203 0.00000 0.00000 -0.00252 -0.00252 -3.01455 D3 -1.46832 0.00001 0.00000 -0.00278 -0.00278 -1.47110 D4 2.62986 0.00002 0.00000 -0.00255 -0.00255 2.62730 D5 -0.90859 0.00001 0.00000 -0.00251 -0.00251 -0.91111 D6 0.63512 0.00001 0.00000 -0.00277 -0.00277 0.63234 D7 -1.57572 0.00002 0.00000 -0.00262 -0.00262 -1.57834 D8 1.16901 0.00000 0.00000 -0.00258 -0.00258 1.16644 D9 2.71273 0.00001 0.00000 -0.00284 -0.00284 2.70989 D10 -3.04151 -0.00001 0.00000 -0.00049 -0.00049 -3.04200 D11 -0.09982 -0.00001 0.00000 -0.00011 -0.00011 -0.09993 D12 0.50664 0.00000 0.00000 -0.00056 -0.00056 0.50608 D13 -2.83485 -0.00000 0.00000 -0.00018 -0.00018 -2.83503 D14 -0.97807 0.00000 0.00000 -0.00036 -0.00036 -0.97843 D15 1.96362 -0.00000 0.00000 0.00002 0.00002 1.96364 D16 1.06554 -0.00003 0.00000 -0.00010 -0.00010 1.06543 D17 2.99460 -0.00001 0.00000 0.00033 0.00033 2.99492 D18 -1.03692 -0.00002 0.00000 -0.00003 -0.00003 -1.03695 D19 -1.18123 -0.00003 0.00000 -0.00035 -0.00035 -1.18158 D20 0.74783 -0.00001 0.00000 0.00008 0.00008 0.74791 D21 2.99949 -0.00002 0.00000 -0.00027 -0.00027 2.99922 D22 3.05646 -0.00003 0.00000 -0.00017 -0.00017 3.05629 D23 -1.29766 -0.00001 0.00000 0.00026 0.00026 -1.29741 D24 0.95400 -0.00001 0.00000 -0.00010 -0.00010 0.95391 D25 0.03432 0.00001 0.00000 0.00059 0.00059 0.03490 D26 2.94285 0.00000 0.00000 0.00069 0.00069 2.94354 D27 -2.90763 0.00002 0.00000 0.00020 0.00020 -2.90743 D28 0.00091 0.00001 0.00000 0.00030 0.00030 0.00120 D29 3.07784 -0.00000 0.00000 -0.00100 -0.00100 3.07684 D30 -0.57206 -0.00001 0.00000 0.00047 0.00047 -0.57159 D31 1.04894 -0.00001 0.00000 -0.00101 -0.00101 1.04793 D32 0.17049 0.00001 0.00000 -0.00108 -0.00108 0.16941 D33 2.80378 0.00001 0.00000 0.00039 0.00039 2.80417 D34 -1.85841 0.00000 0.00000 -0.00109 -0.00109 -1.85950 D35 -3.05428 -0.00005 0.00000 -0.01017 -0.01017 -3.06446 D36 1.06670 -0.00002 0.00000 -0.01013 -0.01013 1.05656 D37 -0.99580 -0.00002 0.00000 -0.01008 -0.01008 -1.00588 D38 0.57745 -0.00005 0.00000 -0.01167 -0.01167 0.56578 D39 -1.58475 -0.00002 0.00000 -0.01163 -0.01163 -1.59638 D40 2.63594 -0.00001 0.00000 -0.01157 -0.01157 2.62437 D41 -1.05216 -0.00004 0.00000 -0.00995 -0.00995 -1.06211 D42 3.06882 -0.00002 0.00000 -0.00991 -0.00991 3.05891 D43 1.00632 -0.00001 0.00000 -0.00986 -0.00986 0.99647 D44 -0.97683 -0.00000 0.00000 0.00098 0.00098 -0.97586 D45 0.97326 -0.00001 0.00000 0.00099 0.00099 0.97425 D46 3.05924 0.00000 0.00000 0.00138 0.00138 3.06062 D47 3.06339 0.00000 0.00000 0.00061 0.00061 3.06401 D48 -1.26970 -0.00000 0.00000 0.00063 0.00063 -1.26907 D49 0.81628 0.00001 0.00000 0.00102 0.00102 0.81730 D50 1.07731 0.00000 0.00000 0.00100 0.00100 1.07831 D51 3.02740 -0.00000 0.00000 0.00102 0.00102 3.02842 D52 -1.16980 0.00001 0.00000 0.00141 0.00141 -1.16839 D53 -1.28545 -0.00000 0.00000 0.00330 0.00330 -1.28215 D54 0.86446 -0.00000 0.00000 0.00361 0.00361 0.86807 D55 2.89917 -0.00002 0.00000 0.00318 0.00318 2.90235 D56 1.82076 -0.00001 0.00000 0.00015 0.00015 1.82091 D57 -1.32316 0.00000 0.00000 0.00083 0.00083 -1.32233 D58 -0.11421 -0.00001 0.00000 -0.00011 -0.00011 -0.11432 D59 3.02506 0.00001 0.00000 0.00057 0.00057 3.02562 D60 -2.83883 0.00000 0.00000 -0.00017 -0.00017 -2.83900 D61 0.30044 0.00001 0.00000 0.00050 0.00050 0.30095 D62 0.12368 0.00001 0.00000 -0.00052 -0.00052 0.12317 D63 -1.74273 -0.00001 0.00000 -0.00069 -0.00069 -1.74342 D64 1.93657 0.00002 0.00000 -0.00067 -0.00067 1.93590 D65 1.88328 0.00003 0.00000 0.00024 0.00024 1.88352 D66 0.01687 0.00000 0.00000 0.00007 0.00007 0.01693 D67 -2.58702 0.00003 0.00000 0.00009 0.00009 -2.58693 D68 -1.70799 0.00002 0.00000 0.00032 0.00032 -1.70766 D69 2.70878 -0.00001 0.00000 0.00015 0.00015 2.70893 D70 0.10490 0.00002 0.00000 0.00017 0.00017 0.10507 D71 0.17129 0.00001 0.00000 0.00015 0.00015 0.17144 D72 -2.96826 0.00000 0.00000 -0.00045 -0.00045 -2.96871 D73 2.99581 -0.00002 0.00000 -0.00065 -0.00065 2.99516 D74 -0.16149 -0.00001 0.00000 -0.00013 -0.00013 -0.16161 D75 -1.91498 -0.00001 0.00000 -0.00012 -0.00012 -1.91510 D76 0.08738 0.00001 0.00000 0.00004 0.00004 0.08742 D77 2.73747 -0.00002 0.00000 -0.00025 -0.00025 2.73722 D78 1.20905 -0.00000 0.00000 0.00047 0.00047 1.20952 D79 -3.07177 0.00001 0.00000 0.00063 0.00063 -3.07114 D80 -0.42168 -0.00001 0.00000 0.00034 0.00034 -0.42134 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.024413 0.001800 NO RMS Displacement 0.003861 0.001200 NO Predicted change in Energy=-1.283691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144984 -0.062965 -0.063657 2 6 0 0.086125 0.054450 1.433113 3 6 0 1.219588 -0.040635 2.235429 4 6 0 1.170810 -0.049518 3.633793 5 6 0 -0.034232 -0.003872 4.339478 6 6 0 -0.097265 -0.095714 5.849492 7 8 0 -1.435141 -0.127906 6.334882 8 1 0 -1.808362 0.762667 6.244387 9 1 0 0.463728 0.741635 6.296480 10 1 0 0.370243 -1.024858 6.187736 11 1 0 -0.857511 0.556326 3.899782 12 1 0 2.078609 -0.314683 4.173856 13 1 0 2.162977 -0.300568 1.757948 14 1 0 -0.777011 0.583848 1.827445 15 1 0 0.963859 -0.711851 -0.385631 16 1 0 -0.783218 -0.473283 -0.473141 17 1 0 0.290494 0.929264 -0.514441 18 6 0 -1.121137 -1.776141 2.240369 19 6 0 -0.175698 -2.770209 1.708270 20 8 0 0.579834 -3.252414 2.791435 21 6 0 0.019719 -2.793259 3.979830 22 8 0 0.397210 -3.190691 5.051367 23 6 0 -1.023035 -1.789140 3.636167 24 1 0 -1.820718 -1.588513 4.340925 25 8 0 0.006401 -3.174021 0.589744 26 1 0 -1.982707 -1.476090 1.659294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502522 0.000000 3 C 2.537927 1.391938 0.000000 4 C 3.837140 2.455676 1.399243 0.000000 5 C 4.407177 2.909440 2.449579 1.397211 0.000000 6 C 5.918201 4.422735 3.846894 2.553325 1.514118 7 O 6.591079 5.135644 4.884743 3.754065 2.441223 8 H 6.654972 5.219101 5.087781 4.043551 2.713632 9 H 6.418748 4.926169 4.204213 2.866319 2.152580 10 H 6.328973 4.883859 4.160627 2.848652 2.149901 11 H 4.134896 2.688268 2.727778 2.133513 1.088550 12 H 4.664631 3.408507 2.137877 1.089073 2.141992 13 H 2.728919 2.131871 1.088824 2.136872 3.402948 14 H 2.201070 1.086629 2.131393 2.730943 2.684668 15 H 1.093286 2.159968 2.717698 4.078883 4.880991 16 H 1.094347 2.160570 3.396288 4.567790 4.893120 17 H 1.099499 2.144769 3.060344 4.352105 4.953455 18 C 3.137925 2.336709 2.913933 3.189966 2.954414 19 C 3.251420 2.850081 3.110514 3.594841 3.820457 20 O 4.302701 3.608898 3.321740 3.364129 3.650554 21 C 4.880572 3.820946 3.472688 2.995475 2.812995 22 O 6.000814 4.870265 4.304494 3.531988 3.293744 23 C 4.246486 3.079368 3.169967 2.799865 2.158601 24 H 5.058817 3.845874 4.009053 3.437699 2.388017 25 O 3.181950 3.337762 3.741419 4.514932 4.910398 26 H 3.080998 2.583366 3.556285 3.984774 3.625930 6 7 8 9 10 6 C 0.000000 7 O 1.423570 0.000000 8 H 1.954638 0.969847 0.000000 9 H 1.102572 2.088847 2.272784 0.000000 10 H 1.093747 2.021283 2.818647 1.772304 0.000000 11 H 2.191917 2.594522 2.538478 2.743022 3.040108 12 H 2.755020 4.129329 4.533908 2.868655 2.734699 13 H 4.678825 5.824483 6.085240 4.957006 4.833376 14 H 4.135302 4.610500 4.539277 4.640754 4.787093 15 H 6.354713 7.159712 7.335976 6.856629 6.607534 16 H 6.370933 6.847880 6.906785 6.989897 6.782477 17 H 6.457599 7.142034 7.079175 6.815707 6.981700 18 C 4.110709 4.424965 4.790615 5.030212 4.286065 19 C 4.930395 5.474806 5.976886 5.813225 4.838380 20 O 4.446902 5.136019 5.809237 5.315191 4.067038 21 C 3.284216 3.842785 4.595075 4.249646 2.850432 22 O 3.234254 3.792832 4.681547 4.125278 2.445996 23 C 2.936588 3.195714 3.732461 3.961382 3.005970 24 H 2.733956 2.501580 3.025122 3.804271 2.920398 25 O 6.095218 6.660591 7.125018 6.936018 6.007396 26 H 4.797718 4.896790 5.105440 5.692701 5.123161 11 12 13 14 15 11 H 0.000000 12 H 3.074828 0.000000 13 H 3.800667 2.417422 0.000000 14 H 2.074082 3.803625 3.070920 0.000000 15 H 4.826015 4.710555 2.490375 3.099543 0.000000 16 H 4.493113 5.459834 3.699683 2.531849 1.765460 17 H 4.576283 5.169612 3.190992 2.596789 1.778558 18 C 2.874640 4.014051 3.632555 2.420429 3.517925 19 C 4.041463 4.146157 3.401617 3.409615 3.149579 20 O 4.219111 3.575987 3.505401 4.181772 4.086036 21 C 3.463475 3.228005 3.967850 4.083184 4.927566 22 O 4.115897 3.445077 4.724126 5.100942 6.002224 23 C 2.366030 3.476108 3.986757 2.993839 4.613367 24 H 2.392218 4.105521 4.919391 3.482249 5.555424 25 O 5.061441 5.031473 3.777864 4.033265 2.816090 26 H 3.227471 4.915911 4.310254 2.392765 3.667155 16 17 18 19 20 16 H 0.000000 17 H 1.766833 0.000000 18 C 3.028987 4.111070 0.000000 19 C 3.225446 4.340954 1.471447 0.000000 20 O 4.498771 5.338443 2.318698 1.405915 0.000000 21 C 5.084874 5.842000 2.315557 2.280066 1.391702 22 O 6.268804 6.925579 3.494001 3.417796 2.268139 23 C 4.321505 5.132507 1.399302 2.323201 2.328934 24 H 5.049295 5.862679 2.221926 3.321652 3.306379 25 O 3.007858 4.258742 2.439257 1.203049 2.276492 26 H 2.644177 3.959583 1.081657 2.223156 3.317181 21 22 23 24 25 21 C 0.000000 22 O 1.203596 0.000000 23 C 1.487849 2.446269 0.000000 24 H 2.229128 2.826819 1.083159 0.000000 25 O 3.411428 4.478738 3.501190 4.463582 0.000000 26 H 3.336095 4.484420 2.219685 2.688871 2.825502 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 -2.926090 -1.808203 -0.234346 2 6 0 -1.436811 -1.653073 -0.109628 3 6 0 -0.805467 -1.460189 1.115808 4 6 0 0.563503 -1.198934 1.240500 5 6 0 1.403429 -1.070155 0.131384 6 6 0 2.867907 -0.706780 0.257149 7 8 0 3.494351 -0.535763 -1.009687 8 1 0 3.612937 -1.412829 -1.406292 9 1 0 3.390622 -1.471775 0.854825 10 1 0 2.972903 0.248912 0.778599 11 1 0 1.174194 -1.667414 -0.749340 12 1 0 0.934569 -0.877023 2.212489 13 1 0 -1.430792 -1.327177 1.997177 14 1 0 -0.852932 -2.069022 -0.926227 15 1 0 -3.455926 -1.260094 0.549316 16 1 0 -3.290674 -1.441895 -1.198966 17 1 0 -3.202066 -2.870080 -0.162561 18 6 0 -0.840199 0.338395 -1.176547 19 6 0 -1.653170 1.183215 -0.287440 20 8 0 -0.773630 1.821781 0.604323 21 6 0 0.536510 1.605329 0.187768 22 8 0 1.464996 2.173277 0.701570 23 6 0 0.508105 0.597485 -0.906370 24 1 0 1.327150 0.557799 -1.614059 25 8 0 -2.840202 1.372585 -0.238243 26 1 0 -1.250400 -0.026971 -2.108333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0251878 0.5810572 0.4474338 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 929.4203954281 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000489 0.000028 -0.000616 Ang= 0.09 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) = -689.098868191 A.U. after 9 cycles NFock= 9 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 0.000016095 -0.000005028 0.000017944 2 6 0.000075818 0.000041313 -0.000008737 3 6 -0.000044984 0.000038039 -0.000058565 4 6 -0.000013391 -0.000000367 0.000057251 5 6 -0.000003055 0.000045614 -0.000028121 6 6 -0.000036363 0.000074109 0.000040170 7 8 -0.000088654 0.000101910 -0.000065173 8 1 0.000114235 -0.000172775 0.000020437 9 1 0.000038812 -0.000011737 -0.000022651 10 1 -0.000020440 -0.000002414 -0.000005030 11 1 -0.000013537 -0.000039193 0.000003721 12 1 0.000003772 -0.000008667 -0.000003436 13 1 -0.000004223 -0.000015474 0.000007519 14 1 -0.000019828 -0.000036691 -0.000022465 15 1 -0.000008204 -0.000013095 0.000012129 16 1 -0.000003164 0.000015269 0.000005628 17 1 0.000018041 0.000006884 0.000008648 18 6 -0.000057042 -0.000079063 0.000082706 19 6 -0.000024184 0.000105256 -0.000061199 20 8 0.000059575 -0.000031950 0.000060589 21 6 -0.000011126 -0.000050069 -0.000061141 22 8 0.000000292 0.000021730 -0.000014408 23 6 0.000038983 0.000024025 -0.000034489 24 1 -0.000005401 -0.000002791 0.000005681 25 8 -0.000003888 -0.000028585 0.000040934 26 1 -0.000008139 0.000023750 0.000022057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172775 RMS 0.000044971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203509 RMS 0.000024460 Search for a saddle point. Step number 27 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01775 0.00184 0.00305 0.00390 0.00848 Eigenvalues --- 0.01399 0.01539 0.01785 0.02096 0.02146 Eigenvalues --- 0.02420 0.03199 0.03479 0.03572 0.04104 Eigenvalues --- 0.04406 0.04714 0.04858 0.05509 0.05572 Eigenvalues --- 0.05825 0.06306 0.06310 0.06595 0.06735 Eigenvalues --- 0.07235 0.07854 0.07943 0.09145 0.10940 Eigenvalues --- 0.12409 0.12445 0.12640 0.14471 0.15745 Eigenvalues --- 0.15844 0.15975 0.15987 0.16014 0.16123 Eigenvalues --- 0.16631 0.18121 0.20281 0.21898 0.23220 Eigenvalues --- 0.24980 0.25063 0.32202 0.33783 0.34803 Eigenvalues --- 0.34813 0.34816 0.34824 0.34877 0.35133 Eigenvalues --- 0.35153 0.35181 0.35184 0.35464 0.35736 Eigenvalues --- 0.35739 0.35871 0.37414 0.38978 0.40289 Eigenvalues --- 0.40872 0.43960 0.44113 0.45713 0.47112 Eigenvalues --- 1.03523 1.03560 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D61 D69 1 0.51114 0.42753 0.20548 -0.18091 0.17428 D67 D60 D33 D77 D12 1 -0.16663 -0.13917 0.13471 0.13108 -0.13024 RFO step: Lambda0=1.062221083D-07 Lambda=-1.07451566D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146045 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83936 -0.00004 0.00000 -0.00016 -0.00016 2.83920 R2 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R3 2.06802 -0.00000 0.00000 -0.00002 -0.00002 2.06800 R4 2.07775 0.00000 0.00000 0.00003 0.00003 2.07778 R5 2.63038 -0.00006 0.00000 -0.00011 -0.00011 2.63027 R6 2.05343 -0.00001 0.00000 -0.00005 -0.00005 2.05338 R7 4.41574 0.00005 0.00000 0.00309 0.00309 4.41883 R8 2.64419 0.00001 0.00000 -0.00011 -0.00011 2.64407 R9 2.05758 -0.00000 0.00000 -0.00001 -0.00001 2.05757 R10 2.64035 -0.00003 0.00000 0.00026 0.00026 2.64060 R11 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R12 2.86127 -0.00003 0.00000 0.00002 0.00002 2.86129 R13 2.05706 -0.00001 0.00000 0.00002 0.00002 2.05708 R14 4.07916 -0.00002 0.00000 -0.00524 -0.00524 4.07393 R15 2.69016 -0.00004 0.00000 0.00000 0.00000 2.69016 R16 2.08356 0.00000 0.00000 -0.00002 -0.00002 2.08353 R17 2.06688 -0.00001 0.00000 -0.00006 -0.00006 2.06682 R18 1.83275 -0.00020 0.00000 -0.00022 -0.00022 1.83253 R19 2.78063 -0.00001 0.00000 -0.00033 -0.00033 2.78030 R20 2.64430 -0.00007 0.00000 0.00007 0.00007 2.64437 R21 2.04404 0.00000 0.00000 -0.00001 -0.00001 2.04403 R22 2.65679 0.00004 0.00000 0.00037 0.00037 2.65716 R23 2.27343 -0.00003 0.00000 -0.00001 -0.00001 2.27342 R24 2.62994 -0.00004 0.00000 -0.00035 -0.00035 2.62958 R25 2.27447 -0.00002 0.00000 -0.00003 -0.00003 2.27444 R26 2.81163 0.00001 0.00000 0.00038 0.00038 2.81201 R27 2.04687 0.00001 0.00000 0.00007 0.00007 2.04695 A1 1.94883 -0.00001 0.00000 -0.00004 -0.00004 1.94879 A2 1.94854 -0.00000 0.00000 -0.00004 -0.00004 1.94849 A3 1.92099 -0.00001 0.00000 -0.00003 -0.00003 1.92096 A4 1.87817 0.00001 0.00000 0.00005 0.00005 1.87822 A5 1.89204 0.00001 0.00000 0.00002 0.00002 1.89206 A6 1.87256 0.00001 0.00000 0.00006 0.00006 1.87261 A7 2.13762 -0.00001 0.00000 -0.00003 -0.00003 2.13760 A8 2.01606 0.00000 0.00000 0.00019 0.00019 2.01625 A9 1.87881 0.00002 0.00000 0.00012 0.00012 1.87893 A10 2.06114 0.00001 0.00000 0.00036 0.00036 2.06150 A11 1.73967 -0.00000 0.00000 -0.00047 -0.00047 1.73920 A12 1.41609 -0.00001 0.00000 -0.00096 -0.00096 1.41513 A13 2.15087 -0.00000 0.00000 0.00007 0.00007 2.15094 A14 2.05904 0.00001 0.00000 -0.00001 -0.00001 2.05903 A15 2.05663 -0.00001 0.00000 -0.00006 -0.00006 2.05656 A16 2.13484 -0.00001 0.00000 -0.00005 -0.00005 2.13479 A17 2.05790 -0.00000 0.00000 -0.00004 -0.00004 2.05786 A18 2.06736 0.00001 0.00000 -0.00005 -0.00005 2.06730 A19 2.13841 -0.00001 0.00000 -0.00059 -0.00059 2.13782 A20 2.05453 0.00001 0.00000 -0.00011 -0.00011 2.05442 A21 1.77572 0.00001 0.00000 0.00055 0.00055 1.77627 A22 1.98511 0.00000 0.00000 -0.00017 -0.00017 1.98495 A23 1.82937 -0.00002 0.00000 0.00006 0.00006 1.82943 A24 1.51834 -0.00001 0.00000 0.00131 0.00131 1.51965 A25 1.96117 -0.00005 0.00000 -0.00022 -0.00022 1.96096 A26 1.91459 -0.00001 0.00000 -0.00003 -0.00003 1.91455 A27 1.92000 0.00000 0.00000 -0.00016 -0.00016 1.91984 A28 1.93598 0.00006 0.00000 0.00036 0.00036 1.93634 A29 1.85152 -0.00000 0.00000 -0.00006 -0.00006 1.85146 A30 1.87790 -0.00000 0.00000 0.00012 0.00012 1.87803 A31 1.88502 -0.00007 0.00000 -0.00032 -0.00032 1.88470 A32 1.64322 -0.00002 0.00000 -0.00092 -0.00092 1.64230 A33 1.89195 0.00000 0.00000 -0.00071 -0.00071 1.89124 A34 1.57942 0.00001 0.00000 0.00005 0.00005 1.57947 A35 1.88535 0.00000 0.00000 0.00018 0.00018 1.88553 A36 2.10010 0.00001 0.00000 0.00039 0.00039 2.10049 A37 2.20717 -0.00001 0.00000 0.00012 0.00012 2.20729 A38 1.87381 0.00002 0.00000 0.00006 0.00006 1.87387 A39 2.29192 0.00002 0.00000 0.00023 0.00023 2.29214 A40 2.11746 -0.00004 0.00000 -0.00029 -0.00029 2.11717 A41 1.90545 -0.00005 0.00000 -0.00011 -0.00011 1.90534 A42 2.12357 -0.00001 0.00000 0.00008 0.00008 2.12365 A43 1.88335 0.00003 0.00000 0.00017 0.00017 1.88352 A44 2.27614 -0.00002 0.00000 -0.00026 -0.00026 2.27588 A45 1.92776 0.00000 0.00000 0.00063 0.00063 1.92840 A46 1.73337 0.00000 0.00000 0.00112 0.00112 1.73449 A47 1.54296 -0.00000 0.00000 0.00058 0.00058 1.54354 A48 1.86064 -0.00000 0.00000 -0.00026 -0.00026 1.86038 A49 2.20890 -0.00000 0.00000 -0.00052 -0.00052 2.20838 A50 2.08386 0.00000 0.00000 -0.00046 -0.00046 2.08340 D1 0.52386 0.00001 0.00000 -0.00050 -0.00050 0.52336 D2 -3.01455 0.00001 0.00000 0.00104 0.00104 -3.01351 D3 -1.47110 0.00001 0.00000 0.00004 0.00004 -1.47106 D4 2.62730 0.00001 0.00000 -0.00050 -0.00050 2.62681 D5 -0.91111 0.00001 0.00000 0.00104 0.00104 -0.91006 D6 0.63234 0.00001 0.00000 0.00005 0.00005 0.63239 D7 -1.57834 0.00001 0.00000 -0.00048 -0.00048 -1.57882 D8 1.16644 0.00001 0.00000 0.00106 0.00106 1.16750 D9 2.70989 0.00001 0.00000 0.00007 0.00007 2.70996 D10 -3.04200 -0.00000 0.00000 0.00103 0.00103 -3.04098 D11 -0.09993 -0.00001 0.00000 0.00099 0.00099 -0.09893 D12 0.50608 -0.00000 0.00000 -0.00051 -0.00051 0.50557 D13 -2.83503 -0.00001 0.00000 -0.00055 -0.00055 -2.83557 D14 -0.97843 0.00001 0.00000 0.00079 0.00079 -0.97765 D15 1.96364 0.00000 0.00000 0.00075 0.00075 1.96439 D16 1.06543 -0.00001 0.00000 -0.00171 -0.00171 1.06372 D17 2.99492 -0.00002 0.00000 -0.00201 -0.00201 2.99291 D18 -1.03695 -0.00002 0.00000 -0.00206 -0.00206 -1.03901 D19 -1.18158 -0.00000 0.00000 -0.00149 -0.00149 -1.18307 D20 0.74791 -0.00001 0.00000 -0.00179 -0.00178 0.74613 D21 2.99922 -0.00001 0.00000 -0.00183 -0.00183 2.99739 D22 3.05629 -0.00001 0.00000 -0.00179 -0.00179 3.05450 D23 -1.29741 -0.00002 0.00000 -0.00209 -0.00208 -1.29949 D24 0.95391 -0.00002 0.00000 -0.00213 -0.00213 0.95177 D25 0.03490 0.00001 0.00000 0.00085 0.00085 0.03576 D26 2.94354 -0.00000 0.00000 0.00014 0.00014 2.94368 D27 -2.90743 0.00001 0.00000 0.00088 0.00088 -2.90655 D28 0.00120 0.00000 0.00000 0.00017 0.00017 0.00138 D29 3.07684 -0.00002 0.00000 0.00064 0.00064 3.07747 D30 -0.57159 0.00000 0.00000 -0.00135 -0.00135 -0.57293 D31 1.04793 0.00000 0.00000 0.00043 0.00043 1.04836 D32 0.16941 -0.00001 0.00000 0.00135 0.00135 0.17076 D33 2.80417 0.00001 0.00000 -0.00063 -0.00063 2.80353 D34 -1.85950 0.00001 0.00000 0.00114 0.00114 -1.85836 D35 -3.06446 0.00003 0.00000 0.00097 0.00097 -3.06349 D36 1.05656 -0.00000 0.00000 0.00069 0.00069 1.05725 D37 -1.00588 -0.00000 0.00000 0.00065 0.00065 -1.00523 D38 0.56578 0.00001 0.00000 0.00286 0.00286 0.56864 D39 -1.59638 -0.00003 0.00000 0.00258 0.00258 -1.59380 D40 2.62437 -0.00002 0.00000 0.00254 0.00254 2.62690 D41 -1.06211 0.00002 0.00000 0.00141 0.00141 -1.06071 D42 3.05891 -0.00001 0.00000 0.00112 0.00112 3.06003 D43 0.99647 -0.00001 0.00000 0.00108 0.00108 0.99755 D44 -0.97586 -0.00001 0.00000 -0.00181 -0.00181 -0.97767 D45 0.97425 -0.00001 0.00000 -0.00138 -0.00138 0.97288 D46 3.06062 -0.00001 0.00000 -0.00167 -0.00167 3.05895 D47 3.06401 -0.00000 0.00000 -0.00144 -0.00144 3.06256 D48 -1.26907 -0.00000 0.00000 -0.00101 -0.00101 -1.27008 D49 0.81730 0.00000 0.00000 -0.00131 -0.00131 0.81599 D50 1.07831 -0.00000 0.00000 -0.00162 -0.00162 1.07669 D51 3.02842 0.00000 0.00000 -0.00119 -0.00119 3.02724 D52 -1.16839 0.00000 0.00000 -0.00149 -0.00149 -1.16988 D53 -1.28215 -0.00002 0.00000 -0.00267 -0.00267 -1.28482 D54 0.86807 -0.00002 0.00000 -0.00261 -0.00261 0.86546 D55 2.90235 0.00001 0.00000 -0.00231 -0.00231 2.90004 D56 1.82091 0.00000 0.00000 -0.00041 -0.00041 1.82050 D57 -1.32233 -0.00002 0.00000 -0.00095 -0.00095 -1.32328 D58 -0.11432 0.00001 0.00000 0.00066 0.00066 -0.11367 D59 3.02562 -0.00001 0.00000 0.00011 0.00011 3.02574 D60 -2.83900 0.00000 0.00000 -0.00086 -0.00086 -2.83986 D61 0.30095 -0.00002 0.00000 -0.00140 -0.00140 0.29954 D62 0.12317 0.00001 0.00000 0.00200 0.00200 0.12517 D63 -1.74342 0.00001 0.00000 0.00058 0.00058 -1.74285 D64 1.93590 0.00001 0.00000 0.00305 0.00305 1.93895 D65 1.88352 -0.00001 0.00000 0.00076 0.00076 1.88428 D66 0.01693 -0.00001 0.00000 -0.00067 -0.00067 0.01626 D67 -2.58693 -0.00001 0.00000 0.00181 0.00181 -2.58512 D68 -1.70766 0.00000 0.00000 0.00248 0.00248 -1.70519 D69 2.70893 -0.00000 0.00000 0.00105 0.00105 2.70998 D70 0.10507 0.00000 0.00000 0.00353 0.00353 0.10860 D71 0.17144 -0.00000 0.00000 -0.00036 -0.00036 0.17108 D72 -2.96871 0.00001 0.00000 0.00012 0.00012 -2.96859 D73 2.99516 0.00001 0.00000 0.00027 0.00027 2.99543 D74 -0.16161 -0.00000 0.00000 -0.00005 -0.00005 -0.16167 D75 -1.91510 0.00001 0.00000 -0.00058 -0.00057 -1.91567 D76 0.08742 0.00001 0.00000 0.00048 0.00048 0.08790 D77 2.73722 0.00001 0.00000 -0.00181 -0.00181 2.73542 D78 1.20952 -0.00000 0.00000 -0.00093 -0.00093 1.20859 D79 -3.07114 -0.00000 0.00000 0.00012 0.00012 -3.07102 D80 -0.42134 -0.00001 0.00000 -0.00217 -0.00217 -0.42351 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006800 0.001800 NO RMS Displacement 0.001461 0.001200 NO Predicted change in Energy=-4.841524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146278 -0.063506 -0.063927 2 6 0 0.086847 0.055080 1.432644 3 6 0 1.219828 -0.040458 2.235487 4 6 0 1.170449 -0.049456 3.633769 5 6 0 -0.035075 -0.004469 4.338941 6 6 0 -0.097842 -0.095700 5.849015 7 8 0 -1.435732 -0.130104 6.334215 8 1 0 -1.809450 0.760303 6.245384 9 1 0 0.461885 0.742734 6.295525 10 1 0 0.371128 -1.023990 6.187481 11 1 0 -0.857966 0.556434 3.899400 12 1 0 2.077985 -0.314852 4.174163 13 1 0 2.163353 -0.300702 1.758449 14 1 0 -0.776651 0.584233 1.826439 15 1 0 0.965020 -0.712997 -0.385017 16 1 0 -0.781940 -0.473735 -0.473436 17 1 0 0.292433 0.928338 -0.515383 18 6 0 -1.122270 -1.775611 2.241636 19 6 0 -0.177686 -2.769488 1.708145 20 8 0 0.579374 -3.252098 2.790314 21 6 0 0.021121 -2.792834 3.979323 22 8 0 0.400072 -3.190139 5.050374 23 6 0 -1.021909 -1.788140 3.637315 24 1 0 -1.819248 -1.588878 4.342907 25 8 0 0.002803 -3.173571 0.589460 26 1 0 -1.984262 -1.474535 1.661728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502437 0.000000 3 C 2.537783 1.391880 0.000000 4 C 3.836937 2.455621 1.399183 0.000000 5 C 4.406997 2.909463 2.449611 1.397347 0.000000 6 C 5.918066 4.422802 3.846672 2.553040 1.514128 7 O 6.591161 5.135946 4.884629 3.753810 2.441053 8 H 6.656646 5.220704 5.088911 4.044260 2.714370 9 H 6.418119 4.925559 4.203781 2.866107 2.152556 10 H 6.328759 4.884024 4.160034 2.847819 2.149773 11 H 4.135311 2.688664 2.728024 2.133572 1.088558 12 H 4.664340 3.408432 2.137800 1.089074 2.142082 13 H 2.728718 2.131808 1.088821 2.136775 3.402907 14 H 2.201102 1.086603 2.131545 2.731154 2.684990 15 H 1.093287 2.159866 2.717402 4.078373 4.880367 16 H 1.094338 2.160458 3.396037 4.567382 4.892545 17 H 1.099513 2.144680 3.060378 4.352294 4.953974 18 C 3.139449 2.338346 2.914828 3.189704 2.952563 19 C 3.250774 2.850274 3.111068 3.595007 3.819261 20 O 4.301323 3.608778 3.321543 3.364180 3.650054 21 C 4.879833 3.821062 3.471807 2.994409 2.812021 22 O 5.999693 4.870065 4.303032 3.530459 3.293020 23 C 4.247142 3.080159 3.169369 2.798119 2.155830 24 H 5.060656 3.847782 4.009340 3.436711 2.386135 25 O 3.181195 3.337995 3.742587 4.515674 4.909507 26 H 3.083519 2.584898 3.556961 3.983968 3.623244 6 7 8 9 10 6 C 0.000000 7 O 1.423571 0.000000 8 H 1.954342 0.969732 0.000000 9 H 1.102559 2.089089 2.271956 0.000000 10 H 1.093716 2.021214 2.818151 1.772349 0.000000 11 H 2.191817 2.594893 2.539788 2.741920 3.040350 12 H 2.754520 4.128701 4.534101 2.868875 2.733073 13 H 4.678435 5.824101 6.086171 4.956693 4.832343 14 H 4.135723 4.611367 4.541448 4.640239 4.787741 15 H 6.354044 7.159011 7.336928 6.855795 6.606599 16 H 6.370580 6.847601 6.908051 6.988972 6.782342 17 H 6.458059 7.143098 7.081957 6.815543 6.981846 18 C 4.109104 4.422121 4.788850 5.028481 4.285425 19 C 4.929738 5.472618 5.975669 5.812814 4.838638 20 O 4.447148 5.134855 5.808903 5.315919 4.067995 21 C 3.283966 3.841623 4.594650 4.249624 2.850838 22 O 3.234393 3.792392 4.681456 4.125737 2.446641 23 C 2.934257 3.192742 3.730524 3.958919 3.004634 24 H 2.731516 2.498081 3.022940 3.801670 2.918784 25 O 6.094780 6.658400 7.123841 6.935948 6.007845 26 H 4.795116 4.892904 5.102447 5.689638 5.121845 11 12 13 14 15 11 H 0.000000 12 H 3.074808 0.000000 13 H 3.800884 2.417263 0.000000 14 H 2.074741 3.803828 3.071051 0.000000 15 H 4.826071 4.709918 2.490067 3.099478 0.000000 16 H 4.493187 5.459358 3.699459 2.531551 1.765484 17 H 4.577340 5.169677 3.190798 2.597206 1.778581 18 C 2.873409 4.013741 3.633751 2.420890 3.519266 19 C 4.040562 4.146629 3.402631 3.408841 3.149009 20 O 4.219116 3.576072 3.504922 4.181542 4.083930 21 C 3.463637 3.226306 3.966379 4.083618 4.925863 22 O 4.116335 3.442443 4.721735 5.101404 5.999906 23 C 2.364867 3.473921 3.986038 2.994591 4.613347 24 H 2.392305 4.103662 4.919342 3.484542 5.556310 25 O 5.060590 5.032768 3.779932 4.032215 2.816006 26 H 3.224989 4.915185 4.311606 2.392484 3.669792 16 17 18 19 20 16 H 0.000000 17 H 1.766874 0.000000 18 C 3.030235 4.112649 0.000000 19 C 3.224112 4.340393 1.471272 0.000000 20 O 4.497171 5.337229 2.318761 1.406109 0.000000 21 C 5.084309 5.841500 2.315522 2.279983 1.391515 22 O 6.268053 6.924673 3.493913 3.417784 2.268008 23 C 4.322444 5.133386 1.399340 2.323242 2.329097 24 H 5.051407 5.865028 2.221709 3.321225 3.306091 25 O 3.005775 4.257960 2.439214 1.203045 2.276479 26 H 2.646905 3.961938 1.081652 2.223235 3.317479 21 22 23 24 25 21 C 0.000000 22 O 1.203580 0.000000 23 C 1.488049 2.446297 0.000000 24 H 2.229050 2.826647 1.083197 0.000000 25 O 3.411227 4.478600 3.501268 4.463126 0.000000 26 H 3.336274 4.484559 2.219779 2.688685 2.825759 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 -2.926950 -1.806829 -0.233061 2 6 0 -1.437529 -1.653299 -0.109076 3 6 0 -0.805512 -1.460325 1.115933 4 6 0 0.563512 -1.199351 1.239940 5 6 0 1.402792 -1.069956 0.130234 6 6 0 2.867519 -0.707613 0.256193 7 8 0 3.493288 -0.534319 -1.010668 8 1 0 3.613246 -1.410840 -1.407782 9 1 0 3.389971 -1.473996 0.852293 10 1 0 2.973031 0.247067 0.779326 11 1 0 1.173534 -1.667622 -0.750218 12 1 0 0.935080 -0.877479 2.211751 13 1 0 -1.430348 -1.326976 1.997596 14 1 0 -0.854375 -2.069050 -0.926260 15 1 0 -3.455784 -1.258007 0.550778 16 1 0 -3.291543 -1.440279 -1.197575 17 1 0 -3.204010 -2.868416 -0.160941 18 6 0 -0.838592 0.338747 -1.177201 19 6 0 -1.652461 1.183170 -0.288828 20 8 0 -0.773879 1.821439 0.604396 21 6 0 0.536557 1.604662 0.189572 22 8 0 1.464629 2.171962 0.704799 23 6 0 0.509514 0.596832 -0.904886 24 1 0 1.328997 0.558571 -1.612204 25 8 0 -2.839449 1.373152 -0.241072 26 1 0 -1.247615 -0.027065 -2.109324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0253730 0.5811190 0.4475826 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 929.4890160959 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000136 0.000042 0.000082 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) = -689.098868925 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 0.000010787 0.000015209 0.000002774 2 6 0.000013103 -0.000043752 -0.000002378 3 6 -0.000008028 0.000041569 0.000006308 4 6 0.000035663 -0.000004736 -0.000008592 5 6 -0.000033641 0.000018898 -0.000037482 6 6 -0.000030625 -0.000003999 0.000024344 7 8 -0.000029661 0.000095545 -0.000012487 8 1 0.000030091 -0.000089956 0.000012922 9 1 0.000004796 -0.000012290 -0.000002442 10 1 0.000006799 -0.000006569 0.000004093 11 1 -0.000012047 -0.000020028 -0.000002610 12 1 0.000002560 0.000001765 -0.000000476 13 1 -0.000000839 -0.000002871 0.000000159 14 1 -0.000006671 -0.000006237 -0.000014020 15 1 -0.000010373 -0.000010303 0.000005380 16 1 -0.000001818 0.000013215 0.000000302 17 1 0.000015570 0.000001916 0.000002812 18 6 0.000013795 -0.000012177 -0.000010281 19 6 -0.000061524 0.000038101 -0.000066896 20 8 0.000023270 0.000013998 0.000053272 21 6 0.000012032 -0.000038671 -0.000043836 22 8 0.000001419 0.000006575 0.000019783 23 6 0.000038505 0.000030624 0.000056705 24 1 -0.000008554 -0.000007369 -0.000000312 25 8 0.000002600 -0.000014076 -0.000000559 26 1 -0.000007209 -0.000004382 0.000013515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095545 RMS 0.000026598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094349 RMS 0.000012298 Search for a saddle point. Step number 28 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01821 0.00098 0.00264 0.00366 0.00785 Eigenvalues --- 0.01401 0.01513 0.01782 0.02092 0.02142 Eigenvalues --- 0.02402 0.03192 0.03462 0.03567 0.04102 Eigenvalues --- 0.04400 0.04711 0.04856 0.05508 0.05581 Eigenvalues --- 0.05806 0.06306 0.06310 0.06596 0.06738 Eigenvalues --- 0.07231 0.07853 0.07942 0.09145 0.10927 Eigenvalues --- 0.12400 0.12442 0.12638 0.14475 0.15744 Eigenvalues --- 0.15843 0.15974 0.15986 0.16014 0.16126 Eigenvalues --- 0.16630 0.18138 0.20280 0.21903 0.23230 Eigenvalues --- 0.24972 0.25063 0.32200 0.33783 0.34803 Eigenvalues --- 0.34813 0.34816 0.34824 0.34877 0.35133 Eigenvalues --- 0.35154 0.35181 0.35184 0.35461 0.35736 Eigenvalues --- 0.35739 0.35872 0.37419 0.39070 0.40287 Eigenvalues --- 0.40865 0.43933 0.44072 0.45740 0.47115 Eigenvalues --- 1.03520 1.03560 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D67 D61 1 0.52615 0.41522 0.20858 -0.17318 -0.17246 D69 D77 D33 D60 D12 1 0.16881 0.13648 0.13585 -0.13309 -0.12894 RFO step: Lambda0=1.013019035D-08 Lambda=-1.66426418D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00458402 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83920 -0.00001 0.00000 -0.00014 -0.00014 2.83905 R2 2.06601 -0.00000 0.00000 -0.00002 -0.00002 2.06600 R3 2.06800 -0.00000 0.00000 -0.00003 -0.00003 2.06796 R4 2.07778 0.00000 0.00000 0.00005 0.00005 2.07783 R5 2.63027 -0.00001 0.00000 -0.00032 -0.00032 2.62995 R6 2.05338 -0.00000 0.00000 -0.00008 -0.00008 2.05330 R7 4.41883 0.00001 0.00000 0.00908 0.00908 4.42792 R8 2.64407 -0.00001 0.00000 0.00003 0.00004 2.64411 R9 2.05757 0.00000 0.00000 0.00001 0.00001 2.05759 R10 2.64060 0.00003 0.00000 0.00060 0.00060 2.64120 R11 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R12 2.86129 0.00003 0.00000 0.00045 0.00045 2.86174 R13 2.05708 -0.00000 0.00000 0.00006 0.00006 2.05714 R14 4.07393 -0.00003 0.00000 -0.00833 -0.00833 4.06560 R15 2.69016 -0.00000 0.00000 0.00008 0.00008 2.69024 R16 2.08353 -0.00001 0.00000 -0.00009 -0.00009 2.08345 R17 2.06682 0.00001 0.00000 0.00002 0.00002 2.06684 R18 1.83253 -0.00009 0.00000 -0.00063 -0.00063 1.83190 R19 2.78030 -0.00002 0.00000 -0.00089 -0.00089 2.77941 R20 2.64437 0.00003 0.00000 0.00031 0.00031 2.64468 R21 2.04403 -0.00000 0.00000 -0.00005 -0.00005 2.04397 R22 2.65716 0.00005 0.00000 0.00090 0.00090 2.65806 R23 2.27342 0.00001 0.00000 0.00008 0.00008 2.27350 R24 2.62958 -0.00002 0.00000 -0.00057 -0.00057 2.62901 R25 2.27444 0.00002 0.00000 0.00003 0.00003 2.27447 R26 2.81201 0.00001 0.00000 0.00073 0.00073 2.81274 R27 2.04695 0.00001 0.00000 0.00014 0.00014 2.04708 A1 1.94879 -0.00001 0.00000 -0.00004 -0.00004 1.94875 A2 1.94849 0.00000 0.00000 -0.00002 -0.00002 1.94847 A3 1.92096 -0.00000 0.00000 0.00004 0.00004 1.92100 A4 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87822 A5 1.89206 0.00000 0.00000 -0.00006 -0.00006 1.89200 A6 1.87261 0.00000 0.00000 0.00008 0.00008 1.87270 A7 2.13760 -0.00001 0.00000 0.00010 0.00010 2.13769 A8 2.01625 0.00000 0.00000 0.00019 0.00019 2.01644 A9 1.87893 0.00001 0.00000 0.00072 0.00073 1.87965 A10 2.06150 -0.00000 0.00000 0.00061 0.00061 2.06211 A11 1.73920 0.00001 0.00000 -0.00072 -0.00072 1.73848 A12 1.41513 -0.00000 0.00000 -0.00238 -0.00238 1.41274 A13 2.15094 0.00000 0.00000 0.00040 0.00040 2.15135 A14 2.05903 -0.00000 0.00000 -0.00019 -0.00019 2.05884 A15 2.05656 -0.00000 0.00000 -0.00016 -0.00016 2.05640 A16 2.13479 -0.00001 0.00000 0.00004 0.00005 2.13484 A17 2.05786 0.00000 0.00000 -0.00011 -0.00011 2.05775 A18 2.06730 0.00000 0.00000 -0.00010 -0.00010 2.06720 A19 2.13782 -0.00000 0.00000 -0.00073 -0.00073 2.13709 A20 2.05442 0.00001 0.00000 -0.00038 -0.00038 2.05404 A21 1.77627 0.00001 0.00000 0.00053 0.00053 1.77680 A22 1.98495 -0.00000 0.00000 -0.00003 -0.00004 1.98491 A23 1.82943 -0.00001 0.00000 -0.00014 -0.00014 1.82929 A24 1.51965 -0.00000 0.00000 0.00218 0.00218 1.52182 A25 1.96096 0.00001 0.00000 0.00071 0.00071 1.96167 A26 1.91455 -0.00000 0.00000 -0.00008 -0.00008 1.91448 A27 1.91984 -0.00000 0.00000 -0.00002 -0.00002 1.91982 A28 1.93634 0.00000 0.00000 -0.00064 -0.00064 1.93570 A29 1.85146 0.00000 0.00000 0.00004 0.00004 1.85150 A30 1.87803 -0.00000 0.00000 -0.00004 -0.00004 1.87798 A31 1.88470 0.00001 0.00000 0.00008 0.00008 1.88478 A32 1.64230 -0.00001 0.00000 -0.00255 -0.00254 1.63975 A33 1.89124 -0.00000 0.00000 -0.00155 -0.00156 1.88968 A34 1.57947 0.00001 0.00000 0.00047 0.00048 1.57995 A35 1.88553 0.00001 0.00000 0.00065 0.00065 1.88618 A36 2.10049 -0.00001 0.00000 0.00067 0.00067 2.10115 A37 2.20729 -0.00001 0.00000 0.00021 0.00021 2.20750 A38 1.87387 -0.00002 0.00000 -0.00041 -0.00041 1.87346 A39 2.29214 0.00002 0.00000 0.00052 0.00052 2.29266 A40 2.11717 -0.00000 0.00000 -0.00012 -0.00012 2.11705 A41 1.90534 0.00001 0.00000 0.00031 0.00030 1.90564 A42 2.12365 0.00002 0.00000 0.00057 0.00057 2.12422 A43 1.88352 -0.00000 0.00000 -0.00002 -0.00002 1.88350 A44 2.27588 -0.00001 0.00000 -0.00054 -0.00054 2.27534 A45 1.92840 -0.00000 0.00000 0.00094 0.00093 1.92932 A46 1.73449 0.00001 0.00000 0.00259 0.00259 1.73708 A47 1.54354 -0.00000 0.00000 0.00033 0.00034 1.54388 A48 1.86038 -0.00000 0.00000 -0.00047 -0.00047 1.85991 A49 2.20838 -0.00000 0.00000 -0.00071 -0.00071 2.20767 A50 2.08340 0.00001 0.00000 -0.00082 -0.00083 2.08257 D1 0.52336 0.00002 0.00000 0.00069 0.00069 0.52405 D2 -3.01351 0.00000 0.00000 0.00333 0.00333 -3.01018 D3 -1.47106 0.00001 0.00000 0.00099 0.00099 -1.47007 D4 2.62681 0.00002 0.00000 0.00064 0.00064 2.62745 D5 -0.91006 0.00000 0.00000 0.00328 0.00328 -0.90678 D6 0.63239 0.00000 0.00000 0.00094 0.00094 0.63333 D7 -1.57882 0.00002 0.00000 0.00076 0.00076 -1.57805 D8 1.16750 0.00001 0.00000 0.00340 0.00340 1.17090 D9 2.70996 0.00001 0.00000 0.00106 0.00106 2.71101 D10 -3.04098 -0.00001 0.00000 0.00168 0.00169 -3.03929 D11 -0.09893 -0.00001 0.00000 0.00195 0.00195 -0.09699 D12 0.50557 0.00000 0.00000 -0.00092 -0.00092 0.50465 D13 -2.83557 0.00000 0.00000 -0.00066 -0.00066 -2.83624 D14 -0.97765 0.00000 0.00000 0.00209 0.00210 -0.97555 D15 1.96439 0.00000 0.00000 0.00236 0.00236 1.96675 D16 1.06372 -0.00001 0.00000 -0.00560 -0.00560 1.05812 D17 2.99291 -0.00001 0.00000 -0.00619 -0.00618 2.98673 D18 -1.03901 -0.00001 0.00000 -0.00618 -0.00618 -1.04519 D19 -1.18307 -0.00002 0.00000 -0.00567 -0.00567 -1.18873 D20 0.74613 -0.00001 0.00000 -0.00625 -0.00625 0.73988 D21 2.99739 -0.00001 0.00000 -0.00625 -0.00624 2.99115 D22 3.05450 -0.00001 0.00000 -0.00609 -0.00609 3.04841 D23 -1.29949 -0.00001 0.00000 -0.00667 -0.00667 -1.30616 D24 0.95177 -0.00001 0.00000 -0.00667 -0.00667 0.94511 D25 0.03576 0.00000 0.00000 0.00166 0.00166 0.03742 D26 2.94368 0.00000 0.00000 0.00084 0.00084 2.94452 D27 -2.90655 0.00000 0.00000 0.00140 0.00141 -2.90514 D28 0.00138 0.00000 0.00000 0.00058 0.00058 0.00196 D29 3.07747 -0.00001 0.00000 0.00136 0.00136 3.07883 D30 -0.57293 0.00000 0.00000 -0.00119 -0.00120 -0.57413 D31 1.04836 0.00000 0.00000 0.00151 0.00151 1.04987 D32 0.17076 -0.00001 0.00000 0.00219 0.00219 0.17294 D33 2.80353 0.00000 0.00000 -0.00036 -0.00036 2.80317 D34 -1.85836 0.00001 0.00000 0.00234 0.00234 -1.85602 D35 -3.06349 0.00000 0.00000 0.00150 0.00150 -3.06198 D36 1.05725 -0.00000 0.00000 0.00188 0.00188 1.05913 D37 -1.00523 0.00000 0.00000 0.00199 0.00199 -1.00324 D38 0.56864 -0.00001 0.00000 0.00405 0.00405 0.57269 D39 -1.59380 -0.00001 0.00000 0.00442 0.00442 -1.58938 D40 2.62690 -0.00001 0.00000 0.00453 0.00453 2.63144 D41 -1.06071 -0.00000 0.00000 0.00166 0.00166 -1.05905 D42 3.06003 -0.00000 0.00000 0.00204 0.00203 3.06207 D43 0.99755 0.00000 0.00000 0.00215 0.00215 0.99970 D44 -0.97767 -0.00001 0.00000 -0.00616 -0.00616 -0.98383 D45 0.97288 -0.00001 0.00000 -0.00516 -0.00516 0.96772 D46 3.05895 -0.00000 0.00000 -0.00578 -0.00578 3.05317 D47 3.06256 -0.00000 0.00000 -0.00553 -0.00553 3.05703 D48 -1.27008 -0.00001 0.00000 -0.00453 -0.00453 -1.27461 D49 0.81599 0.00000 0.00000 -0.00515 -0.00515 0.81084 D50 1.07669 -0.00000 0.00000 -0.00606 -0.00606 1.07063 D51 3.02724 -0.00000 0.00000 -0.00507 -0.00506 3.02217 D52 -1.16988 0.00000 0.00000 -0.00568 -0.00568 -1.17556 D53 -1.28482 -0.00000 0.00000 0.00180 0.00180 -1.28302 D54 0.86546 0.00000 0.00000 0.00175 0.00174 0.86721 D55 2.90004 -0.00000 0.00000 0.00139 0.00139 2.90143 D56 1.82050 -0.00001 0.00000 -0.00267 -0.00268 1.81782 D57 -1.32328 -0.00001 0.00000 -0.00288 -0.00289 -1.32617 D58 -0.11367 -0.00000 0.00000 -0.00019 -0.00018 -0.11385 D59 3.02574 -0.00000 0.00000 -0.00039 -0.00039 3.02535 D60 -2.83986 0.00000 0.00000 -0.00356 -0.00356 -2.84342 D61 0.29954 0.00000 0.00000 -0.00376 -0.00376 0.29578 D62 0.12517 0.00001 0.00000 0.00690 0.00690 0.13207 D63 -1.74285 0.00001 0.00000 0.00375 0.00375 -1.73910 D64 1.93895 0.00001 0.00000 0.00776 0.00775 1.94670 D65 1.88428 0.00001 0.00000 0.00368 0.00368 1.88797 D66 0.01626 0.00000 0.00000 0.00053 0.00053 0.01680 D67 -2.58512 0.00000 0.00000 0.00454 0.00454 -2.58059 D68 -1.70519 0.00000 0.00000 0.00747 0.00747 -1.69772 D69 2.70998 -0.00000 0.00000 0.00432 0.00432 2.71430 D70 0.10860 -0.00000 0.00000 0.00832 0.00832 0.11692 D71 0.17108 0.00001 0.00000 -0.00020 -0.00020 0.17088 D72 -2.96859 0.00001 0.00000 -0.00001 -0.00002 -2.96861 D73 2.99543 -0.00000 0.00000 0.00024 0.00025 2.99568 D74 -0.16167 -0.00001 0.00000 0.00050 0.00050 -0.16116 D75 -1.91567 0.00001 0.00000 -0.00255 -0.00254 -1.91822 D76 0.08790 0.00000 0.00000 -0.00063 -0.00063 0.08727 D77 2.73542 -0.00000 0.00000 -0.00426 -0.00426 2.73116 D78 1.20859 -0.00000 0.00000 -0.00225 -0.00224 1.20635 D79 -3.07102 -0.00000 0.00000 -0.00033 -0.00033 -3.07135 D80 -0.42351 -0.00001 0.00000 -0.00396 -0.00396 -0.42747 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.024398 0.001800 NO RMS Displacement 0.004585 0.001200 NO Predicted change in Energy=-8.272834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150116 -0.064808 -0.064497 2 6 0 0.089029 0.056042 1.431749 3 6 0 1.220638 -0.040198 2.236150 4 6 0 1.169777 -0.049081 3.634399 5 6 0 -0.036783 -0.005175 4.338497 6 6 0 -0.099788 -0.094665 5.848904 7 8 0 -1.437423 -0.132779 6.334656 8 1 0 -1.814536 0.755580 6.243346 9 1 0 0.456770 0.746343 6.294421 10 1 0 0.372482 -1.020785 6.188749 11 1 0 -0.859200 0.555942 3.898263 12 1 0 2.076836 -0.314313 4.175674 13 1 0 2.164633 -0.300908 1.760282 14 1 0 -0.775273 0.584931 1.824008 15 1 0 0.967741 -0.716689 -0.383557 16 1 0 -0.778515 -0.473465 -0.474595 17 1 0 0.299275 0.926039 -0.517223 18 6 0 -1.125881 -1.774985 2.245198 19 6 0 -0.184747 -2.768529 1.706320 20 8 0 0.578054 -3.251600 2.784866 21 6 0 0.026581 -2.792519 3.976755 22 8 0 0.410974 -3.189608 5.045963 23 6 0 -1.018724 -1.787662 3.640534 24 1 0 -1.814037 -1.591961 4.349513 25 8 0 -0.010108 -3.172700 0.586695 26 1 0 -1.989345 -1.470587 1.669279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502362 0.000000 3 C 2.537637 1.391712 0.000000 4 C 3.836899 2.455755 1.399202 0.000000 5 C 4.407363 2.910113 2.449938 1.397665 0.000000 6 C 5.918755 4.423756 3.846879 2.553018 1.514367 7 O 6.593487 5.138502 4.885858 3.754448 2.441869 8 H 6.657461 5.221530 5.089515 4.044775 2.714333 9 H 6.417775 4.925172 4.203772 2.866494 2.152675 10 H 6.329805 4.885586 4.159802 2.846856 2.149976 11 H 4.136124 2.689373 2.728319 2.133641 1.088590 12 H 4.664070 3.408469 2.137748 1.089074 2.142303 13 H 2.728340 2.131544 1.088828 2.136696 3.403069 14 H 2.201127 1.086558 2.131738 2.731796 2.686307 15 H 1.093278 2.159765 2.717437 4.078050 4.879868 16 H 1.094320 2.160360 3.395949 4.567250 4.892373 17 H 1.099539 2.144666 3.059998 4.352540 4.955614 18 C 3.144450 2.343153 2.918170 3.190403 2.949621 19 C 3.249313 2.851060 3.114421 3.598281 3.819212 20 O 4.296236 3.607016 3.320708 3.365705 3.651174 21 C 4.877232 3.820373 3.468536 2.991748 2.811433 22 O 5.995767 4.868309 4.297602 3.525791 3.292659 23 C 4.249903 3.083033 3.168700 2.795037 2.151422 24 H 5.066910 3.853689 4.010426 3.434386 2.382570 25 O 3.179421 3.338970 3.748067 4.520799 4.910188 26 H 3.091842 2.589721 3.559683 3.982766 3.617272 6 7 8 9 10 6 C 0.000000 7 O 1.423614 0.000000 8 H 1.954191 0.969398 0.000000 9 H 1.102514 2.088645 2.271899 0.000000 10 H 1.093724 2.021286 2.818067 1.772291 0.000000 11 H 2.192030 2.597054 2.540066 2.740365 3.041288 12 H 2.754203 4.128459 4.534613 2.870312 2.730641 13 H 4.678350 5.824772 6.086691 4.957009 4.831288 14 H 4.137380 4.615138 4.543098 4.639889 4.790264 15 H 6.353746 7.159619 7.336517 6.855431 6.606210 16 H 6.371090 6.849535 6.907577 6.988092 6.784136 17 H 6.459772 7.147409 7.085376 6.815833 6.983233 18 C 4.106463 4.417869 4.781547 5.025742 4.285500 19 C 4.931306 5.471552 5.971614 5.815199 4.843273 20 O 4.451296 5.137140 5.808878 5.321206 4.074950 21 C 3.286233 3.844116 4.595232 4.252080 2.855102 22 O 3.237941 3.797565 4.685202 4.129462 2.451781 23 C 2.930457 3.189395 3.725053 3.954918 3.002824 24 H 2.725568 2.492357 3.016214 3.795642 2.913743 25 O 6.096982 6.657132 7.119343 6.939381 6.013329 26 H 4.788826 4.884680 5.090036 5.682446 5.119195 11 12 13 14 15 11 H 0.000000 12 H 3.074834 0.000000 13 H 3.801147 2.417024 0.000000 14 H 2.076155 3.804405 3.071127 0.000000 15 H 4.826104 4.709414 2.490275 3.099299 0.000000 16 H 4.493114 5.459245 3.699536 2.530570 1.765461 17 H 4.579908 5.169282 3.189355 2.598532 1.778557 18 C 2.870011 4.014685 3.638067 2.422711 3.523293 19 C 4.038764 4.151584 3.407588 3.407091 3.147358 20 O 4.219328 3.578875 3.503368 4.180157 4.076338 21 C 3.464529 3.222517 3.961331 4.084661 4.920078 22 O 4.118215 3.435086 4.713343 5.102481 5.992078 23 C 2.363123 3.469815 3.984915 2.998038 4.613712 24 H 2.393496 4.098963 4.919426 3.492286 5.559347 25 O 5.058677 5.040484 3.788667 4.029418 2.815949 26 H 3.217517 4.914551 4.316475 2.392293 3.677887 16 17 18 19 20 16 H 0.000000 17 H 1.766934 0.000000 18 C 3.035109 4.117957 0.000000 19 C 3.221221 4.339153 1.470800 0.000000 20 O 4.492482 5.332370 2.318411 1.406586 0.000000 21 C 5.083375 5.839338 2.315564 2.280375 1.391214 22 O 6.266488 6.920987 3.493904 3.418393 2.268109 23 C 4.326557 5.136948 1.399503 2.323533 2.329160 24 H 5.059185 5.872949 2.221531 3.320448 3.305242 25 O 3.000442 4.256056 2.439096 1.203084 2.276865 26 H 2.656418 3.970187 1.081624 2.223196 3.317843 21 22 23 24 25 21 C 0.000000 22 O 1.203596 0.000000 23 C 1.488437 2.446368 0.000000 24 H 2.228938 2.826339 1.083269 0.000000 25 O 3.411508 4.479137 3.501653 4.462253 0.000000 26 H 3.337051 4.485372 2.220020 2.688702 2.826049 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 -2.926765 -1.806889 -0.228445 2 6 0 -1.437056 -1.654920 -0.106940 3 6 0 -0.802873 -1.461450 1.116679 4 6 0 0.566256 -1.199941 1.238597 5 6 0 1.403705 -1.068455 0.127355 6 6 0 2.868996 -0.707112 0.252490 7 8 0 3.493777 -0.528900 -1.014224 8 1 0 3.611546 -1.403383 -1.415649 9 1 0 3.392048 -1.476228 0.844448 10 1 0 2.975691 0.245242 0.779623 11 1 0 1.173541 -1.665981 -0.752994 12 1 0 0.939173 -0.878537 2.210047 13 1 0 -1.426264 -1.328369 1.999414 14 1 0 -0.855623 -2.069803 -0.925729 15 1 0 -3.453742 -1.256110 0.555261 16 1 0 -3.292337 -1.441491 -1.193005 17 1 0 -3.205032 -2.868029 -0.154053 18 6 0 -0.834755 0.339518 -1.179233 19 6 0 -1.653321 1.181771 -0.293901 20 8 0 -0.778835 1.819435 0.604512 21 6 0 0.533446 1.604018 0.195867 22 8 0 1.459133 2.170664 0.716115 23 6 0 0.512216 0.597897 -0.900817 24 1 0 1.333725 0.564557 -1.606143 25 8 0 -2.840619 1.371283 -0.251246 26 1 0 -1.239462 -0.028346 -2.112399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0252726 0.5808004 0.4476950 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 929.4573254083 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-13362/556231/Gau-23586.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000368 0.000121 -0.000431 Ang= -0.07 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) = -689.098869120 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 -0.000002655 0.000016326 0.000012570 2 6 -0.000047746 -0.000068183 -0.000010848 3 6 0.000005158 0.000011364 0.000059798 4 6 0.000011319 0.000015974 -0.000030014 5 6 -0.000062682 -0.000080092 -0.000020187 6 6 0.000013443 0.000030557 0.000074839 7 8 0.000107365 -0.000237102 -0.000079283 8 1 -0.000088869 0.000209504 -0.000012494 9 1 0.000043606 0.000000582 -0.000021917 10 1 -0.000009735 -0.000006333 -0.000021940 11 1 -0.000008224 0.000012230 0.000008625 12 1 -0.000006868 0.000008632 0.000004199 13 1 0.000004588 0.000004265 0.000007539 14 1 -0.000002159 0.000012011 0.000016805 15 1 0.000000622 -0.000008017 -0.000005130 16 1 -0.000002008 0.000004201 0.000007257 17 1 0.000006413 0.000001514 0.000007026 18 6 0.000025246 0.000065983 0.000002089 19 6 -0.000035470 0.000075867 0.000016487 20 8 0.000096176 -0.000059631 0.000065485 21 6 -0.000058620 -0.000085662 -0.000089027 22 8 0.000025970 0.000030890 -0.000040293 23 6 0.000018050 0.000075345 0.000011593 24 1 -0.000023023 0.000020232 -0.000018855 25 8 0.000013282 -0.000012780 0.000059789 26 1 -0.000023180 -0.000037676 -0.000004113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237102 RMS 0.000053685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228851 RMS 0.000030546 Search for a saddle point. Step number 29 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 24 25 26 27 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 --- -0.01808 0.00165 0.00194 0.00323 0.00771 Eigenvalues --- 0.01388 0.01505 0.01781 0.02088 0.02140 Eigenvalues --- 0.02390 0.03182 0.03448 0.03564 0.04098 Eigenvalues --- 0.04400 0.04715 0.04861 0.05508 0.05582 Eigenvalues --- 0.05810 0.06306 0.06310 0.06597 0.06739 Eigenvalues --- 0.07229 0.07851 0.07942 0.09147 0.10923 Eigenvalues --- 0.12394 0.12440 0.12639 0.14481 0.15744 Eigenvalues --- 0.15842 0.15974 0.15986 0.16015 0.16128 Eigenvalues --- 0.16631 0.18152 0.20280 0.21920 0.23242 Eigenvalues --- 0.24972 0.25065 0.32201 0.33783 0.34803 Eigenvalues --- 0.34813 0.34816 0.34824 0.34878 0.35134 Eigenvalues --- 0.35155 0.35181 0.35184 0.35463 0.35736 Eigenvalues --- 0.35740 0.35874 0.37425 0.39181 0.40301 Eigenvalues --- 0.40860 0.43938 0.44043 0.45764 0.47125 Eigenvalues --- 1.03520 1.03560 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D67 D61 1 -0.55704 -0.37709 -0.21357 0.19087 0.15426 D77 D69 D33 D64 D35 1 -0.15329 -0.15249 -0.13740 0.13099 -0.12946 RFO step: Lambda0=3.056473606D-07 Lambda=-1.16718024D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213323 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83905 -0.00002 0.00000 -0.00003 -0.00003 2.83902 R2 2.06600 0.00001 0.00000 0.00002 0.00002 2.06602 R3 2.06796 -0.00000 0.00000 0.00001 0.00001 2.06797 R4 2.07783 -0.00000 0.00000 -0.00002 -0.00002 2.07781 R5 2.62995 0.00002 0.00000 -0.00004 -0.00004 2.62991 R6 2.05330 0.00001 0.00000 0.00005 0.00005 2.05335 R7 4.42792 -0.00004 0.00000 -0.00224 -0.00224 4.42567 R8 2.64411 -0.00007 0.00000 0.00005 0.00005 2.64416 R9 2.05759 0.00000 0.00000 -0.00000 -0.00000 2.05759 R10 2.64120 -0.00003 0.00000 -0.00046 -0.00046 2.64075 R11 2.05805 -0.00001 0.00000 -0.00001 -0.00001 2.05805 R12 2.86174 -0.00006 0.00000 -0.00029 -0.00029 2.86145 R13 2.05714 0.00001 0.00000 -0.00003 -0.00003 2.05710 R14 4.06560 -0.00005 0.00000 0.00458 0.00458 4.07018 R15 2.69024 -0.00005 0.00000 -0.00014 -0.00014 2.69010 R16 2.08345 0.00001 0.00000 0.00005 0.00005 2.08349 R17 2.06684 -0.00001 0.00000 0.00002 0.00002 2.06686 R18 1.83190 0.00023 0.00000 0.00038 0.00038 1.83228 R19 2.77941 -0.00000 0.00000 0.00030 0.00030 2.77971 R20 2.64468 -0.00007 0.00000 -0.00042 -0.00042 2.64426 R21 2.04397 0.00001 0.00000 0.00003 0.00003 2.04400 R22 2.65806 0.00003 0.00000 -0.00022 -0.00022 2.65784 R23 2.27350 -0.00005 0.00000 -0.00007 -0.00007 2.27343 R24 2.62901 -0.00006 0.00000 0.00003 0.00003 2.62905 R25 2.27447 -0.00004 0.00000 -0.00000 -0.00000 2.27446 R26 2.81274 0.00003 0.00000 -0.00024 -0.00024 2.81249 R27 2.04708 0.00001 0.00000 -0.00003 -0.00003 2.04705 A1 1.94875 0.00001 0.00000 0.00002 0.00002 1.94877 A2 1.94847 -0.00001 0.00000 -0.00004 -0.00004 1.94843 A3 1.92100 -0.00001 0.00000 -0.00002 -0.00002 1.92099 A4 1.87822 0.00000 0.00000 -0.00002 -0.00002 1.87820 A5 1.89200 0.00000 0.00000 0.00005 0.00005 1.89205 A6 1.87270 0.00001 0.00000 0.00001 0.00001 1.87271 A7 2.13769 -0.00001 0.00000 0.00007 0.00007 2.13776 A8 2.01644 0.00000 0.00000 -0.00004 -0.00004 2.01640 A9 1.87965 0.00000 0.00000 -0.00028 -0.00028 1.87937 A10 2.06211 0.00000 0.00000 -0.00025 -0.00025 2.06186 A11 1.73848 0.00001 0.00000 0.00025 0.00025 1.73872 A12 1.41274 -0.00000 0.00000 0.00060 0.00060 1.41334 A13 2.15135 -0.00000 0.00000 -0.00008 -0.00008 2.15127 A14 2.05884 0.00001 0.00000 0.00011 0.00011 2.05894 A15 2.05640 -0.00001 0.00000 -0.00001 -0.00001 2.05639 A16 2.13484 -0.00002 0.00000 0.00003 0.00003 2.13486 A17 2.05775 0.00001 0.00000 0.00005 0.00005 2.05780 A18 2.06720 0.00000 0.00000 0.00004 0.00004 2.06724 A19 2.13709 -0.00002 0.00000 0.00031 0.00031 2.13740 A20 2.05404 0.00001 0.00000 0.00042 0.00042 2.05446 A21 1.77680 0.00003 0.00000 -0.00025 -0.00025 1.77655 A22 1.98491 0.00001 0.00000 0.00016 0.00016 1.98507 A23 1.82929 -0.00001 0.00000 -0.00027 -0.00027 1.82902 A24 1.52182 -0.00000 0.00000 -0.00140 -0.00140 1.52042 A25 1.96167 -0.00012 0.00000 -0.00074 -0.00074 1.96093 A26 1.91448 0.00001 0.00000 0.00013 0.00013 1.91461 A27 1.91982 0.00000 0.00000 -0.00022 -0.00022 1.91961 A28 1.93570 0.00008 0.00000 0.00082 0.00082 1.93652 A29 1.85150 0.00004 0.00000 -0.00001 -0.00001 1.85148 A30 1.87798 -0.00000 0.00000 0.00004 0.00004 1.87802 A31 1.88478 0.00000 0.00000 0.00003 0.00003 1.88481 A32 1.63975 0.00001 0.00000 0.00075 0.00076 1.64051 A33 1.88968 -0.00001 0.00000 0.00051 0.00051 1.89019 A34 1.57995 0.00001 0.00000 -0.00033 -0.00033 1.57961 A35 1.88618 -0.00002 0.00000 -0.00030 -0.00030 1.88588 A36 2.10115 0.00001 0.00000 -0.00017 -0.00017 2.10098 A37 2.20750 0.00000 0.00000 0.00009 0.00009 2.20759 A38 1.87346 0.00006 0.00000 0.00030 0.00030 1.87377 A39 2.29266 0.00001 0.00000 -0.00016 -0.00016 2.29251 A40 2.11705 -0.00007 0.00000 -0.00015 -0.00015 2.11691 A41 1.90564 -0.00008 0.00000 -0.00039 -0.00039 1.90526 A42 2.12422 -0.00005 0.00000 -0.00030 -0.00030 2.12391 A43 1.88350 0.00006 0.00000 0.00017 0.00017 1.88367 A44 2.27534 -0.00001 0.00000 0.00012 0.00012 2.27546 A45 1.92932 0.00000 0.00000 -0.00037 -0.00037 1.92895 A46 1.73708 0.00000 0.00000 -0.00119 -0.00118 1.73590 A47 1.54388 0.00001 0.00000 -0.00045 -0.00045 1.54343 A48 1.85991 -0.00001 0.00000 0.00017 0.00017 1.86008 A49 2.20767 -0.00001 0.00000 0.00024 0.00024 2.20791 A50 2.08257 0.00002 0.00000 0.00067 0.00067 2.08324 D1 0.52405 0.00001 0.00000 -0.00098 -0.00098 0.52307 D2 -3.01018 0.00000 0.00000 -0.00166 -0.00166 -3.01185 D3 -1.47007 0.00000 0.00000 -0.00112 -0.00112 -1.47119 D4 2.62745 0.00001 0.00000 -0.00101 -0.00101 2.62643 D5 -0.90678 0.00000 0.00000 -0.00170 -0.00170 -0.90848 D6 0.63333 0.00000 0.00000 -0.00115 -0.00115 0.63218 D7 -1.57805 0.00001 0.00000 -0.00104 -0.00104 -1.57910 D8 1.17090 -0.00000 0.00000 -0.00172 -0.00172 1.16918 D9 2.71101 0.00000 0.00000 -0.00118 -0.00118 2.70983 D10 -3.03929 0.00000 0.00000 -0.00078 -0.00078 -3.04006 D11 -0.09699 -0.00000 0.00000 -0.00068 -0.00068 -0.09767 D12 0.50465 0.00001 0.00000 -0.00012 -0.00012 0.50452 D13 -2.83624 0.00000 0.00000 -0.00003 -0.00003 -2.83626 D14 -0.97555 0.00001 0.00000 -0.00091 -0.00091 -0.97645 D15 1.96675 0.00000 0.00000 -0.00081 -0.00081 1.96594 D16 1.05812 0.00002 0.00000 0.00241 0.00241 1.06053 D17 2.98673 -0.00000 0.00000 0.00247 0.00247 2.98920 D18 -1.04519 0.00000 0.00000 0.00258 0.00258 -1.04262 D19 -1.18873 0.00002 0.00000 0.00233 0.00233 -1.18640 D20 0.73988 -0.00000 0.00000 0.00240 0.00240 0.74228 D21 2.99115 0.00001 0.00000 0.00250 0.00250 2.99364 D22 3.04841 0.00002 0.00000 0.00254 0.00254 3.05096 D23 -1.30616 0.00000 0.00000 0.00260 0.00261 -1.30355 D24 0.94511 0.00001 0.00000 0.00271 0.00271 0.94781 D25 0.03742 -0.00000 0.00000 -0.00066 -0.00066 0.03676 D26 2.94452 -0.00001 0.00000 -0.00009 -0.00009 2.94443 D27 -2.90514 0.00000 0.00000 -0.00077 -0.00077 -2.90591 D28 0.00196 -0.00000 0.00000 -0.00020 -0.00020 0.00176 D29 3.07883 -0.00001 0.00000 -0.00091 -0.00091 3.07792 D30 -0.57413 -0.00002 0.00000 0.00112 0.00112 -0.57300 D31 1.04987 -0.00000 0.00000 -0.00053 -0.00053 1.04934 D32 0.17294 -0.00001 0.00000 -0.00148 -0.00148 0.17146 D33 2.80317 -0.00001 0.00000 0.00055 0.00055 2.80372 D34 -1.85602 0.00000 0.00000 -0.00110 -0.00110 -1.85712 D35 -3.06198 0.00001 0.00000 -0.00167 -0.00167 -3.06366 D36 1.05913 -0.00001 0.00000 -0.00230 -0.00230 1.05683 D37 -1.00324 -0.00002 0.00000 -0.00230 -0.00230 -1.00553 D38 0.57269 0.00001 0.00000 -0.00370 -0.00370 0.56899 D39 -1.58938 -0.00001 0.00000 -0.00433 -0.00433 -1.59371 D40 2.63144 -0.00001 0.00000 -0.00433 -0.00433 2.62711 D41 -1.05905 0.00002 0.00000 -0.00204 -0.00204 -1.06109 D42 3.06207 -0.00001 0.00000 -0.00267 -0.00267 3.05940 D43 0.99970 -0.00001 0.00000 -0.00266 -0.00266 0.99704 D44 -0.98383 -0.00000 0.00000 0.00240 0.00240 -0.98143 D45 0.96772 -0.00002 0.00000 0.00191 0.00191 0.96963 D46 3.05317 0.00000 0.00000 0.00243 0.00243 3.05561 D47 3.05703 0.00002 0.00000 0.00230 0.00230 3.05933 D48 -1.27461 0.00000 0.00000 0.00181 0.00181 -1.27280 D49 0.81084 0.00002 0.00000 0.00233 0.00233 0.81318 D50 1.07063 0.00001 0.00000 0.00252 0.00252 1.07315 D51 3.02217 -0.00001 0.00000 0.00203 0.00203 3.02420 D52 -1.17556 0.00001 0.00000 0.00256 0.00256 -1.17300 D53 -1.28302 -0.00001 0.00000 -0.00125 -0.00125 -1.28427 D54 0.86721 -0.00003 0.00000 -0.00101 -0.00101 0.86620 D55 2.90143 0.00003 0.00000 -0.00055 -0.00055 2.90088 D56 1.81782 -0.00001 0.00000 0.00087 0.00087 1.81869 D57 -1.32617 -0.00001 0.00000 0.00053 0.00053 -1.32564 D58 -0.11385 0.00000 0.00000 0.00010 0.00010 -0.11375 D59 3.02535 -0.00000 0.00000 -0.00024 -0.00024 3.02511 D60 -2.84342 0.00001 0.00000 0.00091 0.00091 -2.84251 D61 0.29578 0.00000 0.00000 0.00057 0.00057 0.29635 D62 0.13207 -0.00001 0.00000 -0.00271 -0.00270 0.12937 D63 -1.73910 -0.00001 0.00000 -0.00127 -0.00127 -1.74037 D64 1.94670 -0.00001 0.00000 -0.00350 -0.00350 1.94321 D65 1.88797 -0.00001 0.00000 -0.00178 -0.00177 1.88619 D66 0.01680 -0.00001 0.00000 -0.00034 -0.00034 0.01646 D67 -2.58059 -0.00001 0.00000 -0.00257 -0.00257 -2.58315 D68 -1.69772 -0.00002 0.00000 -0.00274 -0.00274 -1.70045 D69 2.71430 -0.00002 0.00000 -0.00130 -0.00130 2.71300 D70 0.11692 -0.00001 0.00000 -0.00353 -0.00353 0.11339 D71 0.17088 0.00000 0.00000 0.00015 0.00015 0.17103 D72 -2.96861 0.00001 0.00000 0.00045 0.00045 -2.96816 D73 2.99568 0.00002 0.00000 0.00048 0.00048 2.99616 D74 -0.16116 -0.00001 0.00000 -0.00035 -0.00035 -0.16151 D75 -1.91822 0.00002 0.00000 0.00127 0.00128 -1.91694 D76 0.08727 0.00002 0.00000 0.00044 0.00044 0.08772 D77 2.73116 0.00001 0.00000 0.00234 0.00234 2.73350 D78 1.20635 -0.00001 0.00000 0.00034 0.00035 1.20669 D79 -3.07135 -0.00001 0.00000 -0.00049 -0.00049 -3.07184 D80 -0.42747 -0.00002 0.00000 0.00141 0.00141 -0.42606 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.009772 0.001800 NO RMS Displacement 0.002133 0.001200 NO Predicted change in Energy=-4.307509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148656 -0.064039 -0.064247 2 6 0 0.088205 0.055790 1.432090 3 6 0 1.220199 -0.040151 2.235944 4 6 0 1.169886 -0.049056 3.634238 5 6 0 -0.036149 -0.004713 4.338725 6 6 0 -0.099094 -0.095339 5.848915 7 8 0 -1.437020 -0.130426 6.333875 8 1 0 -1.811519 0.759421 6.244178 9 1 0 0.460199 0.743479 6.295193 10 1 0 0.370378 -1.023314 6.187609 11 1 0 -0.859121 0.555726 3.898708 12 1 0 2.077177 -0.314122 4.175199 13 1 0 2.164112 -0.300502 1.759718 14 1 0 -0.775985 0.584400 1.825044 15 1 0 0.967205 -0.714344 -0.384191 16 1 0 -0.779522 -0.474052 -0.474030 17 1 0 0.295820 0.927343 -0.516429 18 6 0 -1.124730 -1.775766 2.243878 19 6 0 -0.181855 -2.769072 1.707178 20 8 0 0.578980 -3.251793 2.787117 21 6 0 0.024478 -2.792864 3.977679 22 8 0 0.407186 -3.189455 5.047674 23 6 0 -1.020227 -1.788333 3.639196 24 1 0 -1.816281 -1.590867 4.346826 25 8 0 -0.004936 -3.173467 0.588032 26 1 0 -1.987499 -1.472622 1.666231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502344 0.000000 3 C 2.537648 1.391689 0.000000 4 C 3.836917 2.455704 1.399227 0.000000 5 C 4.407248 2.909923 2.449766 1.397423 0.000000 6 C 5.918433 4.423377 3.846705 2.552890 1.514215 7 O 6.592021 5.136972 4.884875 3.753748 2.441079 8 H 6.657071 5.221134 5.088867 4.044032 2.714146 9 H 6.418070 4.925552 4.203472 2.865737 2.152654 10 H 6.328908 4.884572 4.159863 2.847472 2.149694 11 H 4.135787 2.689157 2.728264 2.133677 1.088572 12 H 4.664187 3.408444 2.137798 1.089071 2.142106 13 H 2.728521 2.131589 1.088827 2.136711 3.402928 14 H 2.201103 1.086585 2.131585 2.731458 2.685703 15 H 1.093291 2.159774 2.717288 4.078169 4.880188 16 H 1.094324 2.160318 3.395750 4.567130 4.892391 17 H 1.099528 2.144629 3.060405 4.352629 4.954942 18 C 3.143081 2.341966 2.917382 3.190594 2.951275 19 C 3.250291 2.851043 3.113256 3.597117 3.819418 20 O 4.298515 3.607916 3.321084 3.365160 3.650945 21 C 4.878430 3.820852 3.469989 2.993058 2.812084 22 O 5.997234 4.868862 4.299411 3.527268 3.292680 23 C 4.249113 3.082324 3.169348 2.796731 2.153846 24 H 5.064557 3.851523 4.010081 3.435427 2.384286 25 O 3.180818 3.339043 3.746231 4.519018 4.910161 26 H 3.088983 2.588322 3.558915 3.983550 3.620048 6 7 8 9 10 6 C 0.000000 7 O 1.423539 0.000000 8 H 1.954290 0.969599 0.000000 9 H 1.102537 2.089173 2.272347 0.000000 10 H 1.093734 2.021220 2.818158 1.772343 0.000000 11 H 2.191993 2.595151 2.539642 2.742079 3.040411 12 H 2.754150 4.128341 4.533775 2.868363 2.732381 13 H 4.678218 5.824087 6.086005 4.956183 4.831786 14 H 4.136636 4.612754 4.542214 4.640656 4.788618 15 H 6.353878 7.159167 7.336795 6.855397 6.606074 16 H 6.370717 6.848208 6.908024 6.988681 6.782432 17 H 6.459058 7.144807 7.083423 6.816085 6.982459 18 C 4.107561 4.419587 4.785525 5.027102 4.284221 19 C 4.930484 5.472131 5.974147 5.813787 4.840133 20 O 4.449448 5.136797 5.809956 5.318167 4.070992 21 C 3.285336 3.843984 4.596371 4.250464 2.852147 22 O 3.236025 3.796455 4.684858 4.126389 2.448055 23 C 2.932162 3.191187 3.728690 3.956773 3.002240 24 H 2.727931 2.495014 3.020566 3.798377 2.914116 25 O 6.095951 6.657753 7.122031 6.937615 6.009932 26 H 4.791432 4.887885 5.096134 5.685914 5.119015 11 12 13 14 15 11 H 0.000000 12 H 3.074886 0.000000 13 H 3.801098 2.417084 0.000000 14 H 2.075528 3.804090 3.071073 0.000000 15 H 4.826155 4.709592 2.490019 3.099382 0.000000 16 H 4.493063 5.459088 3.699288 2.531022 1.765465 17 H 4.578801 5.169704 3.190448 2.597859 1.778590 18 C 2.871388 4.014799 3.636935 2.422277 3.522720 19 C 4.039279 4.149835 3.405900 3.407735 3.148979 20 O 4.219119 3.577887 3.504041 4.180656 4.080019 21 C 3.464107 3.224399 3.963490 4.084175 4.922894 22 O 4.117043 3.437677 4.716301 5.101688 5.995411 23 C 2.363877 3.471960 3.985736 2.996775 4.614215 24 H 2.392661 4.101042 4.919522 3.489037 5.558651 25 O 5.059357 5.037740 3.785703 4.030667 2.817368 26 H 3.220464 4.915143 4.314914 2.392556 3.675526 16 17 18 19 20 16 H 0.000000 17 H 1.766936 0.000000 18 C 3.033257 4.116315 0.000000 19 C 3.222110 4.340055 1.470957 0.000000 20 O 4.494046 5.334675 2.318704 1.406469 0.000000 21 C 5.083406 5.840425 2.315434 2.279981 1.391232 22 O 6.266651 6.922403 3.493789 3.417983 2.267933 23 C 4.324800 5.135765 1.399282 2.323232 2.329209 24 H 5.055966 5.869718 2.221446 3.320730 3.305849 25 O 3.002466 4.257573 2.439125 1.203048 2.276635 26 H 2.652748 3.967036 1.081639 2.223243 3.317928 21 22 23 24 25 21 C 0.000000 22 O 1.203595 0.000000 23 C 1.488308 2.446316 0.000000 24 H 2.229228 2.826743 1.083252 0.000000 25 O 3.411075 4.478673 3.501287 4.462524 0.000000 26 H 3.336747 4.485108 2.219882 2.688658 2.825941 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 -2.926381 -1.807725 -0.230027 2 6 0 -1.436878 -1.654685 -0.107560 3 6 0 -0.803522 -1.461110 1.116445 4 6 0 0.565547 -1.199518 1.239139 5 6 0 1.403663 -1.068851 0.128609 6 6 0 2.868490 -0.706354 0.254006 7 8 0 3.493393 -0.531756 -1.013068 8 1 0 3.612813 -1.407678 -1.411340 9 1 0 3.391432 -1.473037 0.849253 10 1 0 2.973907 0.247945 0.777890 11 1 0 1.173879 -1.666015 -0.752064 12 1 0 0.937919 -0.877938 2.210736 13 1 0 -1.427405 -1.328092 1.998840 14 1 0 -0.854623 -2.069497 -0.925836 15 1 0 -3.454244 -1.258379 0.554106 16 1 0 -3.291718 -1.441357 -1.194314 17 1 0 -3.203782 -2.869189 -0.157190 18 6 0 -0.836303 0.339469 -1.178758 19 6 0 -1.653135 1.182157 -0.291979 20 8 0 -0.777227 1.820188 0.604601 21 6 0 0.534193 1.604661 0.193198 22 8 0 1.460801 2.171256 0.711858 23 6 0 0.510911 0.597982 -0.902756 24 1 0 1.331686 0.562421 -1.608801 25 8 0 -2.840291 1.371880 -0.247367 26 1 0 -1.242773 -0.027889 -2.111374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0251116 0.5809496 0.4476509 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 929.4590181055 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000184 -0.000055 0.000096 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) = -689.098869466 A.U. after 8 cycles NFock= 8 Conv=0.99D-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 0.000007476 0.000004876 -0.000001979 2 6 0.000011329 -0.000001793 -0.000001236 3 6 0.000001952 0.000018056 -0.000027572 4 6 -0.000010706 0.000014688 0.000017985 5 6 0.000027117 0.000011002 -0.000025819 6 6 -0.000008227 -0.000023314 -0.000005255 7 8 0.000011392 -0.000020764 0.000020530 8 1 -0.000014242 0.000029826 0.000001287 9 1 -0.000013614 -0.000000802 0.000008823 10 1 0.000003563 0.000005832 0.000007254 11 1 0.000001916 -0.000003059 0.000007263 12 1 -0.000002227 -0.000002314 0.000001279 13 1 -0.000001330 -0.000004783 -0.000000887 14 1 -0.000005773 -0.000009912 0.000001638 15 1 -0.000005336 -0.000003844 -0.000000672 16 1 -0.000004622 0.000009289 -0.000003815 17 1 0.000007189 -0.000001011 -0.000000440 18 6 0.000020083 -0.000005708 0.000013343 19 6 -0.000025947 -0.000002836 -0.000045159 20 8 -0.000015391 0.000013231 0.000029511 21 6 0.000044514 0.000024372 -0.000009415 22 8 -0.000012845 -0.000020288 0.000021679 23 6 -0.000026504 -0.000028468 0.000003011 24 1 0.000006921 0.000007880 -0.000004217 25 8 0.000008781 0.000008075 -0.000008804 26 1 -0.000005469 -0.000018230 0.000001664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045159 RMS 0.000015013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033847 RMS 0.000008332 Search for a saddle point. Step number 30 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 24 25 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 --- -0.01889 0.00116 0.00249 0.00341 0.00727 Eigenvalues --- 0.01370 0.01494 0.01780 0.02087 0.02140 Eigenvalues --- 0.02387 0.03177 0.03446 0.03570 0.04095 Eigenvalues --- 0.04404 0.04722 0.04860 0.05519 0.05587 Eigenvalues --- 0.05802 0.06306 0.06310 0.06599 0.06746 Eigenvalues --- 0.07227 0.07850 0.07942 0.09141 0.10920 Eigenvalues --- 0.12387 0.12439 0.12644 0.14484 0.15744 Eigenvalues --- 0.15842 0.15974 0.15986 0.16015 0.16131 Eigenvalues --- 0.16641 0.18167 0.20282 0.21936 0.23282 Eigenvalues --- 0.24970 0.25068 0.32202 0.33784 0.34803 Eigenvalues --- 0.34813 0.34816 0.34824 0.34878 0.35134 Eigenvalues --- 0.35157 0.35181 0.35184 0.35466 0.35736 Eigenvalues --- 0.35741 0.35882 0.37433 0.39321 0.40314 Eigenvalues --- 0.40862 0.43942 0.44028 0.45790 0.47142 Eigenvalues --- 1.03520 1.03564 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D67 D69 1 -0.55312 -0.39458 -0.20991 0.19073 -0.15365 D61 D77 D33 D12 D64 1 0.15091 -0.14950 -0.13367 0.13048 0.12776 RFO step: Lambda0=2.585522969D-09 Lambda=-1.17022202D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058819 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83902 0.00001 0.00000 0.00008 0.00008 2.83910 R2 2.06602 -0.00000 0.00000 -0.00001 -0.00001 2.06602 R3 2.06797 0.00000 0.00000 0.00001 0.00001 2.06798 R4 2.07781 -0.00000 0.00000 -0.00001 -0.00001 2.07780 R5 2.62991 -0.00001 0.00000 0.00010 0.00010 2.63001 R6 2.05335 -0.00000 0.00000 0.00001 0.00001 2.05336 R7 4.42567 0.00002 0.00000 -0.00155 -0.00155 4.42412 R8 2.64416 0.00003 0.00000 0.00002 0.00002 2.64418 R9 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R10 2.64075 -0.00000 0.00000 -0.00002 -0.00002 2.64073 R11 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R12 2.86145 0.00003 0.00000 0.00007 0.00007 2.86152 R13 2.05710 -0.00001 0.00000 -0.00003 -0.00003 2.05708 R14 4.07018 0.00001 0.00000 0.00125 0.00125 4.07143 R15 2.69010 0.00001 0.00000 -0.00000 -0.00000 2.69009 R16 2.08349 -0.00000 0.00000 -0.00000 -0.00000 2.08349 R17 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R18 1.83228 0.00003 0.00000 0.00014 0.00014 1.83241 R19 2.77971 -0.00001 0.00000 0.00011 0.00011 2.77982 R20 2.64426 0.00001 0.00000 0.00008 0.00008 2.64434 R21 2.04400 -0.00000 0.00000 0.00001 0.00001 2.04401 R22 2.65784 0.00003 0.00000 -0.00008 -0.00008 2.65776 R23 2.27343 0.00001 0.00000 0.00000 0.00000 2.27343 R24 2.62905 -0.00001 0.00000 0.00013 0.00013 2.62917 R25 2.27446 0.00002 0.00000 0.00002 0.00002 2.27449 R26 2.81249 0.00000 0.00000 -0.00015 -0.00015 2.81235 R27 2.04705 -0.00001 0.00000 -0.00004 -0.00004 2.04701 A1 1.94877 0.00000 0.00000 0.00001 0.00001 1.94878 A2 1.94843 0.00000 0.00000 0.00003 0.00003 1.94846 A3 1.92099 0.00000 0.00000 -0.00001 -0.00001 1.92097 A4 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A5 1.89205 -0.00000 0.00000 -0.00001 -0.00001 1.89204 A6 1.87271 -0.00000 0.00000 -0.00002 -0.00002 1.87269 A7 2.13776 -0.00000 0.00000 -0.00007 -0.00007 2.13769 A8 2.01640 0.00000 0.00000 -0.00008 -0.00008 2.01632 A9 1.87937 0.00001 0.00000 0.00004 0.00004 1.87941 A10 2.06186 -0.00000 0.00000 -0.00011 -0.00011 2.06175 A11 1.73872 -0.00000 0.00000 0.00021 0.00021 1.73894 A12 1.41334 -0.00000 0.00000 0.00043 0.00043 1.41377 A13 2.15127 -0.00000 0.00000 -0.00004 -0.00004 2.15122 A14 2.05894 -0.00000 0.00000 -0.00001 -0.00001 2.05893 A15 2.05639 0.00000 0.00000 0.00003 0.00003 2.05642 A16 2.13486 0.00001 0.00000 0.00004 0.00004 2.13490 A17 2.05780 -0.00000 0.00000 -0.00000 -0.00001 2.05780 A18 2.06724 -0.00000 0.00000 -0.00001 -0.00001 2.06723 A19 2.13740 0.00001 0.00000 0.00018 0.00018 2.13758 A20 2.05446 -0.00000 0.00000 0.00001 0.00001 2.05447 A21 1.77655 -0.00000 0.00000 -0.00009 -0.00009 1.77646 A22 1.98507 -0.00000 0.00000 -0.00003 -0.00003 1.98504 A23 1.82902 -0.00000 0.00000 0.00004 0.00004 1.82905 A24 1.52042 0.00000 0.00000 -0.00031 -0.00031 1.52011 A25 1.96093 0.00003 0.00000 0.00023 0.00023 1.96116 A26 1.91461 0.00000 0.00000 0.00002 0.00002 1.91462 A27 1.91961 -0.00000 0.00000 0.00009 0.00009 1.91970 A28 1.93652 -0.00003 0.00000 -0.00025 -0.00025 1.93628 A29 1.85148 -0.00001 0.00000 -0.00003 -0.00003 1.85145 A30 1.87802 -0.00000 0.00000 -0.00008 -0.00008 1.87795 A31 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A32 1.64051 -0.00001 0.00000 0.00037 0.00037 1.64088 A33 1.89019 0.00000 0.00000 0.00030 0.00030 1.89048 A34 1.57961 0.00001 0.00000 0.00017 0.00017 1.57978 A35 1.88588 0.00001 0.00000 -0.00003 -0.00003 1.88585 A36 2.10098 -0.00001 0.00000 -0.00018 -0.00018 2.10079 A37 2.20759 -0.00000 0.00000 -0.00015 -0.00015 2.20744 A38 1.87377 -0.00002 0.00000 -0.00009 -0.00009 1.87368 A39 2.29251 0.00001 0.00000 -0.00004 -0.00004 2.29247 A40 2.11691 0.00001 0.00000 0.00013 0.00013 2.11704 A41 1.90526 0.00002 0.00000 0.00013 0.00013 1.90539 A42 2.12391 0.00002 0.00000 0.00002 0.00002 2.12394 A43 1.88367 -0.00001 0.00000 -0.00010 -0.00010 1.88357 A44 2.27546 -0.00000 0.00000 0.00009 0.00009 2.27555 A45 1.92895 0.00000 0.00000 -0.00018 -0.00018 1.92877 A46 1.73590 -0.00001 0.00000 -0.00028 -0.00028 1.73562 A47 1.54343 0.00000 0.00000 -0.00008 -0.00008 1.54335 A48 1.86008 0.00000 0.00000 0.00009 0.00009 1.86017 A49 2.20791 -0.00000 0.00000 0.00010 0.00010 2.20801 A50 2.08324 0.00000 0.00000 0.00010 0.00010 2.08334 D1 0.52307 0.00001 0.00000 0.00080 0.00080 0.52386 D2 -3.01185 0.00000 0.00000 0.00004 0.00004 -3.01181 D3 -1.47119 0.00000 0.00000 0.00053 0.00053 -1.47066 D4 2.62643 0.00001 0.00000 0.00083 0.00083 2.62726 D5 -0.90848 0.00000 0.00000 0.00007 0.00007 -0.90841 D6 0.63218 0.00001 0.00000 0.00056 0.00056 0.63274 D7 -1.57910 0.00001 0.00000 0.00081 0.00081 -1.57828 D8 1.16918 0.00000 0.00000 0.00006 0.00006 1.16923 D9 2.70983 0.00000 0.00000 0.00054 0.00054 2.71038 D10 -3.04006 -0.00001 0.00000 -0.00036 -0.00036 -3.04043 D11 -0.09767 -0.00001 0.00000 -0.00050 -0.00050 -0.09817 D12 0.50452 -0.00000 0.00000 0.00041 0.00041 0.50493 D13 -2.83626 -0.00000 0.00000 0.00027 0.00027 -2.83600 D14 -0.97645 0.00000 0.00000 -0.00018 -0.00018 -0.97663 D15 1.96594 -0.00000 0.00000 -0.00032 -0.00032 1.96563 D16 1.06053 -0.00001 0.00000 0.00051 0.00051 1.06103 D17 2.98920 0.00000 0.00000 0.00067 0.00067 2.98987 D18 -1.04262 0.00000 0.00000 0.00066 0.00066 -1.04196 D19 -1.18640 -0.00001 0.00000 0.00046 0.00046 -1.18594 D20 0.74228 0.00000 0.00000 0.00062 0.00062 0.74290 D21 2.99364 -0.00000 0.00000 0.00061 0.00061 2.99425 D22 3.05096 -0.00001 0.00000 0.00054 0.00054 3.05149 D23 -1.30355 0.00000 0.00000 0.00070 0.00070 -1.30285 D24 0.94781 0.00000 0.00000 0.00069 0.00069 0.94850 D25 0.03676 0.00000 0.00000 -0.00026 -0.00026 0.03650 D26 2.94443 -0.00000 0.00000 -0.00016 -0.00016 2.94427 D27 -2.90591 0.00000 0.00000 -0.00012 -0.00012 -2.90603 D28 0.00176 -0.00000 0.00000 -0.00002 -0.00002 0.00174 D29 3.07792 -0.00000 0.00000 -0.00022 -0.00022 3.07770 D30 -0.57300 -0.00000 0.00000 0.00011 0.00011 -0.57289 D31 1.04934 -0.00000 0.00000 -0.00029 -0.00029 1.04905 D32 0.17146 0.00000 0.00000 -0.00032 -0.00032 0.17114 D33 2.80372 0.00000 0.00000 0.00001 0.00001 2.80373 D34 -1.85712 0.00000 0.00000 -0.00039 -0.00039 -1.85750 D35 -3.06366 -0.00001 0.00000 -0.00059 -0.00059 -3.06425 D36 1.05683 0.00000 0.00000 -0.00045 -0.00045 1.05638 D37 -1.00553 0.00000 0.00000 -0.00042 -0.00042 -1.00596 D38 0.56899 -0.00001 0.00000 -0.00092 -0.00092 0.56807 D39 -1.59371 0.00000 0.00000 -0.00078 -0.00078 -1.59449 D40 2.62711 0.00000 0.00000 -0.00075 -0.00075 2.62636 D41 -1.06109 -0.00001 0.00000 -0.00058 -0.00058 -1.06167 D42 3.05940 0.00000 0.00000 -0.00044 -0.00044 3.05896 D43 0.99704 0.00000 0.00000 -0.00041 -0.00041 0.99663 D44 -0.98143 0.00000 0.00000 0.00077 0.00077 -0.98066 D45 0.96963 0.00000 0.00000 0.00068 0.00068 0.97031 D46 3.05561 0.00000 0.00000 0.00075 0.00075 3.05635 D47 3.05933 -0.00000 0.00000 0.00060 0.00060 3.05993 D48 -1.27280 0.00000 0.00000 0.00051 0.00051 -1.27229 D49 0.81318 0.00000 0.00000 0.00058 0.00058 0.81375 D50 1.07315 0.00000 0.00000 0.00071 0.00071 1.07386 D51 3.02420 0.00000 0.00000 0.00062 0.00062 3.02483 D52 -1.17300 0.00000 0.00000 0.00069 0.00069 -1.17231 D53 -1.28427 -0.00000 0.00000 0.00037 0.00037 -1.28390 D54 0.86620 0.00001 0.00000 0.00038 0.00038 0.86657 D55 2.90088 -0.00001 0.00000 0.00015 0.00015 2.90102 D56 1.81869 0.00000 0.00000 0.00034 0.00034 1.81903 D57 -1.32564 0.00000 0.00000 0.00062 0.00062 -1.32502 D58 -0.11375 0.00000 0.00000 -0.00011 -0.00011 -0.11386 D59 3.02511 0.00000 0.00000 0.00017 0.00017 3.02528 D60 -2.84251 0.00000 0.00000 0.00073 0.00073 -2.84177 D61 0.29635 0.00001 0.00000 0.00101 0.00101 0.29737 D62 0.12937 0.00000 0.00000 -0.00076 -0.00076 0.12861 D63 -1.74037 0.00001 0.00000 -0.00040 -0.00040 -1.74076 D64 1.94321 0.00000 0.00000 -0.00097 -0.00097 1.94224 D65 1.88619 -0.00000 0.00000 -0.00024 -0.00024 1.88595 D66 0.01646 0.00000 0.00000 0.00012 0.00012 0.01658 D67 -2.58315 -0.00000 0.00000 -0.00045 -0.00045 -2.58360 D68 -1.70045 -0.00001 0.00000 -0.00115 -0.00115 -1.70161 D69 2.71300 -0.00000 0.00000 -0.00079 -0.00079 2.71221 D70 0.11339 -0.00001 0.00000 -0.00137 -0.00137 0.11202 D71 0.17103 -0.00000 0.00000 0.00006 0.00006 0.17109 D72 -2.96816 -0.00000 0.00000 -0.00019 -0.00019 -2.96835 D73 2.99616 -0.00001 0.00000 -0.00041 -0.00041 2.99575 D74 -0.16151 0.00000 0.00000 0.00001 0.00001 -0.16150 D75 -1.91694 -0.00000 0.00000 0.00019 0.00019 -1.91675 D76 0.08772 -0.00000 0.00000 -0.00009 -0.00009 0.08762 D77 2.73350 0.00000 0.00000 0.00043 0.00043 2.73393 D78 1.20669 0.00001 0.00000 0.00066 0.00066 1.20735 D79 -3.07184 0.00001 0.00000 0.00037 0.00037 -3.07146 D80 -0.42606 0.00001 0.00000 0.00090 0.00090 -0.42516 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003031 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-5.721923D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148215 -0.063947 -0.064250 2 6 0 0.087830 0.055496 1.432161 3 6 0 1.220041 -0.040080 2.235845 4 6 0 1.169925 -0.048930 3.634157 5 6 0 -0.035978 -0.004602 4.338852 6 6 0 -0.098938 -0.095432 5.849065 7 8 0 -1.436758 -0.129709 6.334367 8 1 0 -1.810833 0.760388 6.244590 9 1 0 0.460809 0.743012 6.295477 10 1 0 0.370050 -1.023671 6.187701 11 1 0 -0.859078 0.555691 3.898924 12 1 0 2.077330 -0.313853 4.174999 13 1 0 2.163914 -0.300307 1.759470 14 1 0 -0.776255 0.584228 1.825200 15 1 0 0.966568 -0.714397 -0.384393 16 1 0 -0.780089 -0.473554 -0.474162 17 1 0 0.295670 0.927513 -0.516149 18 6 0 -1.124182 -1.775877 2.243367 19 6 0 -0.180998 -2.769259 1.707186 20 8 0 0.579137 -3.251887 2.787601 21 6 0 0.023957 -2.792983 3.977936 22 8 0 0.405806 -3.189888 5.048134 23 6 0 -1.020520 -1.788555 3.638789 24 1 0 -1.816810 -1.590723 4.346020 25 8 0 -0.003332 -3.173468 0.588090 26 1 0 -1.986936 -1.473344 1.665372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502384 0.000000 3 C 2.537680 1.391742 0.000000 4 C 3.836969 2.455732 1.399238 0.000000 5 C 4.407353 2.909947 2.449792 1.397413 0.000000 6 C 5.918561 4.423426 3.846833 2.553035 1.514251 7 O 6.592327 5.137149 4.885130 3.753992 2.441294 8 H 6.657241 5.221232 5.088908 4.044042 2.714250 9 H 6.418335 4.925813 4.203603 2.865771 2.152697 10 H 6.329074 4.884610 4.160181 2.847895 2.149792 11 H 4.135860 2.689191 2.728280 2.133664 1.088558 12 H 4.664244 3.408473 2.137806 1.089072 2.142092 13 H 2.728528 2.131632 1.088829 2.136740 3.402966 14 H 2.201090 1.086591 2.131570 2.731453 2.685736 15 H 1.093288 2.159812 2.717462 4.078351 4.880365 16 H 1.094328 2.160381 3.395962 4.567400 4.892722 17 H 1.099522 2.144650 3.060093 4.352333 4.954782 18 C 3.142419 2.341144 2.916921 3.190544 2.951722 19 C 3.250397 2.850815 3.113006 3.596999 3.819689 20 O 4.299036 3.607961 3.321279 3.365207 3.650973 21 C 4.878765 3.820848 3.470442 2.993535 2.812281 22 O 5.997861 4.869177 4.300376 3.528289 3.293069 23 C 4.248848 3.081910 3.169468 2.797206 2.154507 24 H 5.063877 3.850748 4.009962 3.435762 2.384783 25 O 3.180823 3.338709 3.745646 4.518606 4.910295 26 H 3.088182 2.587739 3.558706 3.983823 3.620903 6 7 8 9 10 6 C 0.000000 7 O 1.423537 0.000000 8 H 1.954342 0.969672 0.000000 9 H 1.102537 2.088998 2.272278 0.000000 10 H 1.093733 2.021196 2.818218 1.772293 0.000000 11 H 2.191991 2.595163 2.539663 2.742382 3.040336 12 H 2.754332 4.128631 4.533764 2.868193 2.733060 13 H 4.678382 5.824399 6.086049 4.956252 4.832229 14 H 4.136688 4.612869 4.542290 4.641004 4.788609 15 H 6.354087 7.159580 7.337055 6.855691 6.606354 16 H 6.371039 6.848760 6.908450 6.989125 6.782763 17 H 6.458953 7.144830 7.083282 6.816125 6.982425 18 C 4.108051 4.420844 4.786848 5.027583 4.284427 19 C 4.930643 5.473113 5.975182 5.813809 4.840015 20 O 4.449219 5.137254 5.810428 5.317745 4.070546 21 C 3.285272 3.844410 4.596806 4.250306 2.851896 22 O 3.236034 3.796595 4.685048 4.126329 2.447935 23 C 2.932797 3.192361 3.729866 3.957418 3.002613 24 H 2.728759 2.496503 3.021974 3.799243 2.914737 25 O 6.096008 6.658745 7.123081 6.937472 6.009716 26 H 4.792334 4.889536 5.098020 5.686964 5.119477 11 12 13 14 15 11 H 0.000000 12 H 3.074868 0.000000 13 H 3.801115 2.417118 0.000000 14 H 2.075573 3.804084 3.071046 0.000000 15 H 4.826273 4.709808 2.490233 3.099381 0.000000 16 H 4.493269 5.459400 3.699498 2.531004 1.765468 17 H 4.578707 5.169349 3.190035 2.597842 1.778576 18 C 2.871822 4.014772 3.636350 2.421986 3.521804 19 C 4.039653 4.149599 3.405447 3.407952 3.148662 20 O 4.219141 3.577919 3.504339 4.180799 4.080503 21 C 3.464046 3.225099 3.964144 4.084136 4.923307 22 O 4.117036 3.439177 4.717619 5.101816 5.996238 23 C 2.364154 3.472599 3.985892 2.996476 4.613928 24 H 2.392538 4.101703 4.919510 3.488223 5.558053 25 O 5.059699 5.037110 3.784725 4.030898 2.816640 26 H 3.221460 4.915375 4.314444 2.392676 3.674334 16 17 18 19 20 16 H 0.000000 17 H 1.766921 0.000000 18 C 3.033053 4.115729 0.000000 19 C 3.222957 4.340110 1.471017 0.000000 20 O 4.495079 5.335026 2.318640 1.406425 0.000000 21 C 5.084036 5.840609 2.315482 2.280104 1.391299 22 O 6.267422 6.922888 3.493853 3.418070 2.268016 23 C 4.324743 5.135454 1.399324 2.323288 2.329112 24 H 5.055394 5.868967 2.221523 3.320884 3.305858 25 O 3.003543 4.257558 2.439161 1.203049 2.276680 26 H 2.652107 3.966540 1.081642 2.223186 3.317732 21 22 23 24 25 21 C 0.000000 22 O 1.203606 0.000000 23 C 1.488230 2.446302 0.000000 24 H 2.229201 2.826714 1.083232 0.000000 25 O 3.411242 4.478801 3.501346 4.462715 0.000000 26 H 3.336629 4.484955 2.219840 2.688604 2.825889 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 -2.926329 -1.807910 -0.230555 2 6 0 -1.436844 -1.654437 -0.107912 3 6 0 -0.803707 -1.461126 1.116308 4 6 0 0.565352 -1.199552 1.239274 5 6 0 1.403732 -1.068933 0.128950 6 6 0 2.868530 -0.706189 0.254411 7 8 0 3.493991 -0.532441 -1.012501 8 1 0 3.613377 -1.408678 -1.410271 9 1 0 3.391452 -1.472428 0.850245 10 1 0 2.973841 0.248434 0.777725 11 1 0 1.174100 -1.666024 -0.751794 12 1 0 0.937542 -0.878035 2.210963 13 1 0 -1.427775 -1.328180 1.998585 14 1 0 -0.854428 -2.069429 -0.925991 15 1 0 -3.454459 -1.258383 0.553268 16 1 0 -3.291639 -1.442063 -1.195054 17 1 0 -3.203458 -2.869411 -0.157310 18 6 0 -0.836874 0.339302 -1.178423 19 6 0 -1.653333 1.182217 -0.291416 20 8 0 -0.776938 1.820377 0.604528 21 6 0 0.534370 1.604846 0.192543 22 8 0 1.461170 2.171890 0.710393 23 6 0 0.510495 0.598029 -0.903167 24 1 0 1.331029 0.561993 -1.609437 25 8 0 -2.840501 1.371717 -0.246166 26 1 0 -1.243720 -0.027620 -2.111050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0250948 0.5809130 0.4475763 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 929.4323125316 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000052 -0.000007 0.000005 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) = -689.098869493 A.U. after 7 cycles NFock= 7 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 0.000004116 -0.000002957 0.000005874 2 6 0.000016939 0.000013727 -0.000001539 3 6 -0.000013694 0.000010833 -0.000015830 4 6 -0.000010407 0.000004614 0.000019047 5 6 0.000002429 0.000004320 -0.000010530 6 6 0.000008773 0.000003491 0.000016244 7 8 -0.000024122 0.000021304 -0.000026390 8 1 0.000015166 -0.000033279 0.000006552 9 1 0.000008267 0.000000029 -0.000006394 10 1 0.000002672 -0.000000683 -0.000001796 11 1 -0.000005064 -0.000003036 0.000001002 12 1 -0.000000413 -0.000002122 0.000000240 13 1 -0.000000703 -0.000002748 0.000002774 14 1 -0.000008098 -0.000014385 0.000002249 15 1 -0.000004381 -0.000006134 0.000000468 16 1 -0.000003569 0.000009751 0.000000185 17 1 0.000008649 0.000001624 0.000001562 18 6 -0.000004389 -0.000011447 0.000028811 19 6 -0.000013478 0.000026126 -0.000014016 20 8 0.000025037 -0.000012364 0.000025809 21 6 0.000003691 -0.000008988 -0.000025922 22 8 0.000000130 0.000000981 -0.000006126 23 6 -0.000007008 0.000002708 -0.000019839 24 1 -0.000001593 0.000004775 -0.000000530 25 8 0.000005601 -0.000002375 0.000015998 26 1 -0.000004549 -0.000003764 0.000002097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033279 RMS 0.000011867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035918 RMS 0.000007105 Search for a saddle point. Step number 31 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01936 0.00033 0.00253 0.00341 0.00691 Eigenvalues --- 0.01351 0.01479 0.01779 0.02085 0.02140 Eigenvalues --- 0.02391 0.03152 0.03426 0.03565 0.04091 Eigenvalues --- 0.04411 0.04708 0.04870 0.05495 0.05589 Eigenvalues --- 0.05805 0.06305 0.06310 0.06599 0.06749 Eigenvalues --- 0.07227 0.07849 0.07943 0.09137 0.10908 Eigenvalues --- 0.12382 0.12432 0.12654 0.14490 0.15745 Eigenvalues --- 0.15841 0.15974 0.15986 0.16016 0.16134 Eigenvalues --- 0.16660 0.18179 0.20283 0.21990 0.23327 Eigenvalues --- 0.24966 0.25075 0.32204 0.33783 0.34803 Eigenvalues --- 0.34813 0.34816 0.34825 0.34878 0.35134 Eigenvalues --- 0.35158 0.35181 0.35185 0.35467 0.35736 Eigenvalues --- 0.35741 0.35891 0.37436 0.39483 0.40332 Eigenvalues --- 0.40870 0.43915 0.44031 0.45829 0.47142 Eigenvalues --- 1.03518 1.03566 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D67 D77 1 -0.55938 -0.39042 -0.20871 0.19672 -0.15323 D69 D61 D64 D12 D33 1 -0.14734 0.14242 0.13529 0.13258 -0.13215 RFO step: Lambda0=1.251694637D-09 Lambda=-1.13019373D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142897 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83910 -0.00001 0.00000 0.00005 0.00005 2.83915 R2 2.06602 0.00000 0.00000 0.00001 0.00001 2.06602 R3 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06798 R4 2.07780 0.00000 0.00000 -0.00001 -0.00001 2.07779 R5 2.63001 -0.00002 0.00000 0.00011 0.00011 2.63013 R6 2.05336 -0.00000 0.00000 0.00002 0.00002 2.05338 R7 4.42412 0.00001 0.00000 -0.00347 -0.00347 4.42065 R8 2.64418 0.00000 0.00000 -0.00007 -0.00007 2.64410 R9 2.05759 -0.00000 0.00000 -0.00001 -0.00001 2.05758 R10 2.64073 -0.00002 0.00000 -0.00021 -0.00021 2.64052 R11 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R12 2.86152 -0.00001 0.00000 -0.00017 -0.00017 2.86135 R13 2.05708 0.00000 0.00000 -0.00001 -0.00001 2.05706 R14 4.07143 -0.00000 0.00000 0.00232 0.00232 4.07375 R15 2.69009 -0.00000 0.00000 -0.00002 -0.00002 2.69008 R16 2.08349 0.00000 0.00000 0.00004 0.00004 2.08353 R17 2.06686 0.00000 0.00000 0.00002 0.00002 2.06688 R18 1.83241 -0.00004 0.00000 -0.00021 -0.00021 1.83220 R19 2.77982 -0.00000 0.00000 0.00030 0.00030 2.78012 R20 2.64434 -0.00003 0.00000 -0.00009 -0.00009 2.64425 R21 2.04401 0.00000 0.00000 0.00004 0.00004 2.04404 R22 2.65776 0.00002 0.00000 -0.00019 -0.00019 2.65757 R23 2.27343 -0.00001 0.00000 -0.00005 -0.00005 2.27338 R24 2.62917 -0.00002 0.00000 0.00011 0.00011 2.62928 R25 2.27449 -0.00001 0.00000 -0.00001 -0.00001 2.27448 R26 2.81235 0.00001 0.00000 -0.00024 -0.00024 2.81210 R27 2.04701 0.00000 0.00000 -0.00003 -0.00003 2.04699 A1 1.94878 0.00000 0.00000 -0.00001 -0.00001 1.94877 A2 1.94846 -0.00000 0.00000 0.00002 0.00002 1.94848 A3 1.92097 -0.00000 0.00000 -0.00007 -0.00007 1.92090 A4 1.87820 0.00000 0.00000 0.00005 0.00005 1.87825 A5 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A6 1.87269 0.00000 0.00000 0.00001 0.00001 1.87270 A7 2.13769 -0.00000 0.00000 -0.00024 -0.00024 2.13745 A8 2.01632 0.00000 0.00000 -0.00005 -0.00005 2.01627 A9 1.87941 0.00000 0.00000 -0.00009 -0.00009 1.87932 A10 2.06175 0.00000 0.00000 -0.00012 -0.00012 2.06163 A11 1.73894 -0.00000 0.00000 0.00036 0.00036 1.73930 A12 1.41377 -0.00000 0.00000 0.00083 0.00083 1.41460 A13 2.15122 0.00000 0.00000 -0.00013 -0.00013 2.15110 A14 2.05893 0.00000 0.00000 0.00007 0.00007 2.05900 A15 2.05642 -0.00000 0.00000 0.00002 0.00002 2.05644 A16 2.13490 -0.00000 0.00000 -0.00009 -0.00009 2.13482 A17 2.05780 0.00000 0.00000 0.00006 0.00006 2.05786 A18 2.06723 0.00000 0.00000 0.00007 0.00007 2.06730 A19 2.13758 -0.00000 0.00000 0.00017 0.00017 2.13775 A20 2.05447 0.00000 0.00000 0.00022 0.00022 2.05470 A21 1.77646 0.00000 0.00000 -0.00017 -0.00017 1.77629 A22 1.98504 0.00000 0.00000 0.00010 0.00010 1.98514 A23 1.82905 -0.00000 0.00000 -0.00009 -0.00009 1.82897 A24 1.52011 -0.00000 0.00000 -0.00082 -0.00082 1.51930 A25 1.96116 -0.00003 0.00000 -0.00040 -0.00040 1.96076 A26 1.91462 0.00000 0.00000 0.00003 0.00003 1.91465 A27 1.91970 0.00000 0.00000 -0.00006 -0.00006 1.91964 A28 1.93628 0.00002 0.00000 0.00040 0.00040 1.93667 A29 1.85145 0.00001 0.00000 0.00009 0.00009 1.85154 A30 1.87795 -0.00000 0.00000 -0.00004 -0.00004 1.87791 A31 1.88481 -0.00000 0.00000 -0.00002 -0.00002 1.88479 A32 1.64088 -0.00000 0.00000 0.00060 0.00060 1.64148 A33 1.89048 0.00000 0.00000 0.00056 0.00056 1.89104 A34 1.57978 0.00000 0.00000 0.00030 0.00030 1.58008 A35 1.88585 -0.00000 0.00000 -0.00027 -0.00027 1.88558 A36 2.10079 0.00000 0.00000 -0.00015 -0.00015 2.10064 A37 2.20744 -0.00000 0.00000 -0.00022 -0.00023 2.20721 A38 1.87368 0.00001 0.00000 0.00017 0.00017 1.87385 A39 2.29247 0.00001 0.00000 -0.00010 -0.00010 2.29237 A40 2.11704 -0.00002 0.00000 -0.00007 -0.00007 2.11697 A41 1.90539 -0.00002 0.00000 -0.00020 -0.00020 1.90518 A42 2.12394 -0.00001 0.00000 -0.00020 -0.00020 2.12374 A43 1.88357 0.00001 0.00000 0.00007 0.00007 1.88364 A44 2.27555 -0.00001 0.00000 0.00013 0.00013 2.27568 A45 1.92877 0.00000 0.00000 -0.00038 -0.00038 1.92839 A46 1.73562 -0.00000 0.00000 -0.00064 -0.00064 1.73498 A47 1.54335 0.00000 0.00000 -0.00013 -0.00013 1.54322 A48 1.86017 -0.00000 0.00000 0.00015 0.00015 1.86033 A49 2.20801 -0.00000 0.00000 0.00016 0.00016 2.20817 A50 2.08334 0.00000 0.00000 0.00030 0.00030 2.08363 D1 0.52386 0.00000 0.00000 0.00213 0.00213 0.52599 D2 -3.01181 0.00001 0.00000 0.00097 0.00097 -3.01083 D3 -1.47066 0.00001 0.00000 0.00187 0.00187 -1.46879 D4 2.62726 0.00001 0.00000 0.00219 0.00219 2.62946 D5 -0.90841 0.00001 0.00000 0.00104 0.00104 -0.90737 D6 0.63274 0.00001 0.00000 0.00193 0.00193 0.63467 D7 -1.57828 0.00001 0.00000 0.00218 0.00218 -1.57610 D8 1.16923 0.00001 0.00000 0.00102 0.00102 1.17026 D9 2.71038 0.00001 0.00000 0.00192 0.00192 2.71229 D10 -3.04043 0.00000 0.00000 -0.00059 -0.00059 -3.04102 D11 -0.09817 -0.00000 0.00000 -0.00081 -0.00081 -0.09898 D12 0.50493 -0.00000 0.00000 0.00058 0.00058 0.50551 D13 -2.83600 -0.00000 0.00000 0.00036 0.00036 -2.83564 D14 -0.97663 0.00000 0.00000 -0.00054 -0.00054 -0.97718 D15 1.96563 -0.00000 0.00000 -0.00076 -0.00076 1.96487 D16 1.06103 0.00000 0.00000 0.00140 0.00140 1.06243 D17 2.98987 -0.00000 0.00000 0.00145 0.00145 2.99132 D18 -1.04196 -0.00000 0.00000 0.00149 0.00149 -1.04047 D19 -1.18594 0.00000 0.00000 0.00151 0.00151 -1.18443 D20 0.74290 -0.00000 0.00000 0.00157 0.00157 0.74447 D21 2.99425 -0.00000 0.00000 0.00161 0.00161 2.99586 D22 3.05149 0.00000 0.00000 0.00158 0.00158 3.05308 D23 -1.30285 -0.00000 0.00000 0.00164 0.00164 -1.30122 D24 0.94850 -0.00000 0.00000 0.00168 0.00168 0.95018 D25 0.03650 0.00000 0.00000 -0.00052 -0.00052 0.03599 D26 2.94427 -0.00000 0.00000 -0.00027 -0.00027 2.94399 D27 -2.90603 0.00000 0.00000 -0.00030 -0.00030 -2.90633 D28 0.00174 -0.00000 0.00000 -0.00006 -0.00006 0.00168 D29 3.07770 -0.00000 0.00000 -0.00064 -0.00064 3.07706 D30 -0.57289 -0.00000 0.00000 0.00049 0.00049 -0.57240 D31 1.04905 0.00000 0.00000 -0.00049 -0.00049 1.04857 D32 0.17114 -0.00000 0.00000 -0.00088 -0.00088 0.17026 D33 2.80373 0.00000 0.00000 0.00025 0.00025 2.80398 D34 -1.85750 0.00000 0.00000 -0.00073 -0.00073 -1.85824 D35 -3.06425 0.00001 0.00000 -0.00131 -0.00131 -3.06556 D36 1.05638 0.00000 0.00000 -0.00157 -0.00157 1.05481 D37 -1.00596 0.00000 0.00000 -0.00150 -0.00150 -1.00745 D38 0.56807 0.00000 0.00000 -0.00244 -0.00244 0.56563 D39 -1.59449 -0.00000 0.00000 -0.00269 -0.00269 -1.59718 D40 2.62636 -0.00000 0.00000 -0.00262 -0.00262 2.62374 D41 -1.06167 0.00000 0.00000 -0.00150 -0.00150 -1.06317 D42 3.05896 -0.00000 0.00000 -0.00176 -0.00176 3.05720 D43 0.99663 -0.00000 0.00000 -0.00169 -0.00169 0.99494 D44 -0.98066 -0.00000 0.00000 0.00156 0.00156 -0.97909 D45 0.97031 -0.00000 0.00000 0.00131 0.00131 0.97162 D46 3.05635 -0.00000 0.00000 0.00155 0.00155 3.05790 D47 3.05993 0.00000 0.00000 0.00149 0.00149 3.06142 D48 -1.27229 0.00000 0.00000 0.00124 0.00124 -1.27105 D49 0.81375 0.00000 0.00000 0.00148 0.00148 0.81523 D50 1.07386 0.00000 0.00000 0.00161 0.00161 1.07547 D51 3.02483 -0.00000 0.00000 0.00136 0.00136 3.02618 D52 -1.17231 0.00000 0.00000 0.00160 0.00160 -1.17072 D53 -1.28390 -0.00000 0.00000 0.00004 0.00004 -1.28386 D54 0.86657 -0.00001 0.00000 0.00008 0.00008 0.86666 D55 2.90102 0.00000 0.00000 0.00029 0.00029 2.90131 D56 1.81903 -0.00000 0.00000 0.00063 0.00063 1.81966 D57 -1.32502 -0.00000 0.00000 0.00072 0.00072 -1.32430 D58 -0.11386 0.00000 0.00000 -0.00014 -0.00014 -0.11399 D59 3.02528 -0.00000 0.00000 -0.00005 -0.00005 3.02523 D60 -2.84177 0.00000 0.00000 0.00132 0.00132 -2.84046 D61 0.29737 -0.00000 0.00000 0.00140 0.00140 0.29877 D62 0.12861 0.00000 0.00000 -0.00175 -0.00175 0.12686 D63 -1.74076 0.00000 0.00000 -0.00092 -0.00092 -1.74169 D64 1.94224 0.00000 0.00000 -0.00217 -0.00217 1.94007 D65 1.88595 -0.00001 0.00000 -0.00096 -0.00096 1.88499 D66 0.01658 -0.00000 0.00000 -0.00014 -0.00014 0.01644 D67 -2.58360 -0.00000 0.00000 -0.00138 -0.00138 -2.58498 D68 -1.70161 -0.00000 0.00000 -0.00251 -0.00251 -1.70411 D69 2.71221 -0.00000 0.00000 -0.00168 -0.00168 2.71052 D70 0.11202 -0.00000 0.00000 -0.00292 -0.00292 0.10910 D71 0.17109 -0.00000 0.00000 0.00035 0.00035 0.17144 D72 -2.96835 0.00000 0.00000 0.00027 0.00027 -2.96807 D73 2.99575 0.00000 0.00000 -0.00022 -0.00022 2.99554 D74 -0.16150 -0.00000 0.00000 -0.00043 -0.00043 -0.16193 D75 -1.91675 0.00000 0.00000 0.00098 0.00098 -1.91578 D76 0.08762 0.00000 0.00000 0.00035 0.00035 0.08797 D77 2.73393 0.00000 0.00000 0.00144 0.00144 2.73537 D78 1.20735 0.00000 0.00000 0.00074 0.00074 1.20809 D79 -3.07146 0.00000 0.00000 0.00011 0.00011 -3.07135 D80 -0.42516 0.00000 0.00000 0.00120 0.00120 -0.42396 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007450 0.001800 NO RMS Displacement 0.001429 0.001200 NO Predicted change in Energy=-5.587622D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147025 -0.063773 -0.063936 2 6 0 0.086854 0.055025 1.432564 3 6 0 1.219548 -0.039990 2.235739 4 6 0 1.169938 -0.048779 3.634031 5 6 0 -0.035673 -0.004355 4.339002 6 6 0 -0.098536 -0.095902 5.849084 7 8 0 -1.436518 -0.128143 6.334053 8 1 0 -1.808990 0.762541 6.244650 9 1 0 0.462929 0.741202 6.295903 10 1 0 0.368782 -1.025239 6.187059 11 1 0 -0.859142 0.555512 3.899242 12 1 0 2.077559 -0.313496 4.174623 13 1 0 2.163303 -0.300003 1.759021 14 1 0 -0.777036 0.583880 1.825898 15 1 0 0.964525 -0.715134 -0.384421 16 1 0 -0.781845 -0.471912 -0.474031 17 1 0 0.295798 0.927736 -0.515286 18 6 0 -1.123051 -1.775998 2.242411 19 6 0 -0.178708 -2.769265 1.707633 20 8 0 0.580133 -3.251616 2.788951 21 6 0 0.022816 -2.793063 3.978490 22 8 0 0.403227 -3.190109 5.049143 23 6 0 -1.021212 -1.788841 3.637916 24 1 0 -1.818072 -1.590167 4.344247 25 8 0 0.000610 -3.173437 0.588817 26 1 0 -1.985719 -1.474813 1.663549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502413 0.000000 3 C 2.537592 1.391803 0.000000 4 C 3.836866 2.455668 1.399200 0.000000 5 C 4.407127 2.909626 2.449605 1.397302 0.000000 6 C 5.918204 4.422985 3.846652 2.552979 1.514160 7 O 6.591359 5.136031 4.884531 3.753669 2.440885 8 H 6.656353 5.220246 5.087973 4.043214 2.713720 9 H 6.418359 4.925885 4.203293 2.865221 2.152655 10 H 6.328391 4.883818 4.160222 2.848381 2.149675 11 H 4.135537 2.688846 2.728153 2.133699 1.088550 12 H 4.664194 3.408461 2.137816 1.089078 2.142041 13 H 2.728434 2.131728 1.088825 2.136716 3.402823 14 H 2.201094 1.086602 2.131556 2.731357 2.685392 15 H 1.093293 2.159835 2.717737 4.078503 4.880198 16 H 1.094328 2.160417 3.396319 4.567787 4.892920 17 H 1.099518 2.144621 3.059076 4.351383 4.954067 18 C 3.140708 2.339309 2.915740 3.190250 2.952423 19 C 3.250269 2.850053 3.111745 3.595957 3.819593 20 O 4.299871 3.607906 3.321060 3.364551 3.650559 21 C 4.879104 3.820661 3.471132 2.994268 2.812523 22 O 5.998599 4.869357 4.301729 3.529638 3.293321 23 C 4.247863 3.080784 3.169477 2.798029 2.155736 24 H 5.061972 3.848805 4.009488 3.436348 2.385744 25 O 3.180807 3.338011 3.743882 4.517096 4.910019 26 H 3.086071 2.586371 3.558069 3.984287 3.622565 6 7 8 9 10 6 C 0.000000 7 O 1.423527 0.000000 8 H 1.954239 0.969561 0.000000 9 H 1.102558 2.089286 2.272597 0.000000 10 H 1.093747 2.021261 2.818186 1.772294 0.000000 11 H 2.191973 2.594042 2.538899 2.743418 3.039849 12 H 2.754371 4.128709 4.533005 2.866924 2.734300 13 H 4.678268 5.824017 6.085145 4.955672 4.832576 14 H 4.136241 4.611438 4.541169 4.641467 4.787681 15 H 6.353750 7.158734 7.336245 6.855600 6.605711 16 H 6.371034 6.848123 6.907936 6.989501 6.782347 17 H 6.458215 7.143476 7.081960 6.815792 6.981466 18 C 4.108581 4.422129 4.788800 5.028163 4.283625 19 C 4.930002 5.473699 5.976286 5.812685 4.838040 20 O 4.447869 5.137190 5.810613 5.315548 4.067992 21 C 3.284589 3.844494 4.597099 4.249133 2.850030 22 O 3.235087 3.796220 4.684718 4.124703 2.445955 23 C 2.933707 3.193674 3.731649 3.958369 3.002216 24 H 2.730231 2.498484 3.024375 3.800948 2.915035 25 O 6.095200 6.659347 7.124256 6.936063 6.007547 26 H 4.793908 4.891702 5.101320 5.689051 5.119368 11 12 13 14 15 11 H 0.000000 12 H 3.074935 0.000000 13 H 3.801004 2.417161 0.000000 14 H 2.075163 3.804012 3.071045 0.000000 15 H 4.825979 4.710100 2.490732 3.099352 0.000000 16 H 4.493005 5.459970 3.699996 2.530690 1.765501 17 H 4.578263 5.168227 3.188634 2.598144 1.778579 18 C 2.872398 4.014506 3.634880 2.421205 3.519042 19 C 4.039837 4.148202 3.403661 3.408161 3.146923 20 O 4.218825 3.576999 3.504170 4.180958 4.080660 21 C 3.463681 3.226250 3.965234 4.083768 4.923372 22 O 4.116494 3.441377 4.719692 5.101502 5.997014 23 C 2.364434 3.473770 3.985978 2.995469 4.612504 24 H 2.391968 4.102999 4.919275 3.486017 5.555973 25 O 5.059955 5.034976 3.781963 4.031443 2.814174 26 H 3.223308 4.915728 4.313198 2.392799 3.670864 16 17 18 19 20 16 H 0.000000 17 H 1.766927 0.000000 18 C 3.032511 4.114390 0.000000 19 C 3.225099 4.339855 1.471174 0.000000 20 O 4.497643 5.335336 2.318834 1.406325 0.000000 21 C 5.085289 5.840624 2.315470 2.279905 1.391358 22 O 6.268847 6.923226 3.493848 3.417813 2.267939 23 C 4.324316 5.134529 1.399275 2.323153 2.329111 24 H 5.053718 5.867141 2.221554 3.321073 3.306168 25 O 3.006679 4.257440 2.439226 1.203021 2.276521 26 H 2.650354 3.965461 1.081661 2.223251 3.317704 21 22 23 24 25 21 C 0.000000 22 O 1.203602 0.000000 23 C 1.488101 2.446250 0.000000 24 H 2.229261 2.826811 1.083218 0.000000 25 O 3.411020 4.478492 3.501176 4.462915 0.000000 26 H 3.336307 4.484590 2.219688 2.688411 2.825930 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 -2.925966 -1.808053 -0.231586 2 6 0 -1.436563 -1.653875 -0.108486 3 6 0 -0.804122 -1.460630 1.116173 4 6 0 0.564845 -1.199076 1.239784 5 6 0 1.403697 -1.069046 0.129886 6 6 0 2.868198 -0.705559 0.255554 7 8 0 3.493978 -0.534477 -1.011553 8 1 0 3.613727 -1.411479 -1.407249 9 1 0 3.390953 -1.470185 0.853641 10 1 0 2.972752 0.250343 0.776709 11 1 0 1.174372 -1.666100 -0.750954 12 1 0 0.936607 -0.877343 2.211571 13 1 0 -1.428648 -1.327528 1.998098 14 1 0 -0.853695 -2.069334 -0.926020 15 1 0 -3.454653 -1.257281 0.550993 16 1 0 -3.290929 -1.444127 -1.196942 17 1 0 -3.202717 -2.869520 -0.156508 18 6 0 -0.837898 0.338679 -1.177925 19 6 0 -1.653284 1.182113 -0.290166 20 8 0 -0.775984 1.820650 0.604466 21 6 0 0.534818 1.605210 0.190633 22 8 0 1.462102 2.172784 0.707025 23 6 0 0.509682 0.597793 -0.904321 24 1 0 1.329699 0.560451 -1.611102 25 8 0 -2.840377 1.371580 -0.243571 26 1 0 -1.245661 -0.027530 -2.110454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0252013 0.5810180 0.4475742 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 929.4655853651 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000194 -0.000026 0.000048 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) = -689.098869362 A.U. after 8 cycles NFock= 8 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 -0.000001680 -0.000003554 -0.000001266 2 6 0.000020501 0.000019926 -0.000012817 3 6 0.000003231 0.000012142 -0.000006501 4 6 0.000017279 0.000003502 -0.000003292 5 6 -0.000004796 -0.000005712 -0.000011297 6 6 -0.000015394 -0.000005987 -0.000014324 7 8 0.000033656 -0.000065647 0.000031538 8 1 -0.000026417 0.000063460 0.000000123 9 1 -0.000023241 -0.000000703 0.000009037 10 1 -0.000003991 0.000005824 0.000012541 11 1 0.000007871 -0.000000089 0.000005980 12 1 -0.000002175 -0.000000542 -0.000001369 13 1 -0.000001575 -0.000000195 -0.000003996 14 1 -0.000004521 -0.000011948 -0.000003339 15 1 -0.000009279 -0.000004550 0.000001909 16 1 -0.000003366 0.000012089 -0.000003137 17 1 0.000008352 -0.000000446 -0.000002161 18 6 0.000006455 -0.000049131 -0.000009753 19 6 -0.000014762 -0.000006973 -0.000035126 20 8 -0.000038639 0.000029094 0.000010316 21 6 0.000045284 0.000021379 0.000006595 22 8 -0.000008738 -0.000012422 0.000032634 23 6 0.000000670 0.000009112 0.000028812 24 1 0.000001985 -0.000014716 0.000000512 25 8 -0.000000235 -0.000001024 -0.000028893 26 1 0.000013524 0.000007112 -0.000002724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065647 RMS 0.000018735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069512 RMS 0.000013031 Search for a saddle point. Step number 32 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01974 0.00068 0.00240 0.00380 0.00521 Eigenvalues --- 0.01203 0.01403 0.01776 0.02082 0.02138 Eigenvalues --- 0.02371 0.03078 0.03391 0.03566 0.04079 Eigenvalues --- 0.04422 0.04687 0.04884 0.05458 0.05587 Eigenvalues --- 0.05796 0.06304 0.06310 0.06595 0.06751 Eigenvalues --- 0.07219 0.07848 0.07942 0.09115 0.10882 Eigenvalues --- 0.12381 0.12424 0.12655 0.14493 0.15745 Eigenvalues --- 0.15841 0.15973 0.15986 0.16016 0.16136 Eigenvalues --- 0.16670 0.18192 0.20283 0.21980 0.23334 Eigenvalues --- 0.24948 0.25078 0.32202 0.33776 0.34803 Eigenvalues --- 0.34813 0.34816 0.34825 0.34878 0.35134 Eigenvalues --- 0.35158 0.35181 0.35185 0.35458 0.35736 Eigenvalues --- 0.35741 0.35887 0.37424 0.39596 0.40341 Eigenvalues --- 0.40855 0.43790 0.43982 0.45867 0.47120 Eigenvalues --- 1.03511 1.03559 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D67 D69 1 0.55050 0.41050 0.20664 -0.19199 0.15375 D61 D77 D12 D39 D33 1 -0.14745 0.14639 -0.13868 -0.13289 0.13069 RFO step: Lambda0=4.510089628D-10 Lambda=-3.38941358D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106323 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83915 0.00001 0.00000 -0.00004 -0.00004 2.83911 R2 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R3 2.06798 -0.00000 0.00000 -0.00001 -0.00001 2.06797 R4 2.07779 0.00000 0.00000 0.00001 0.00001 2.07780 R5 2.63013 0.00000 0.00000 -0.00013 -0.00013 2.63000 R6 2.05338 -0.00000 0.00000 -0.00002 -0.00002 2.05336 R7 4.42065 0.00002 0.00000 0.00318 0.00318 4.42384 R8 2.64410 0.00002 0.00000 0.00009 0.00009 2.64419 R9 2.05758 0.00000 0.00000 0.00001 0.00001 2.05759 R10 2.64052 0.00003 0.00000 0.00012 0.00012 2.64064 R11 2.05806 -0.00000 0.00000 -0.00001 -0.00001 2.05805 R12 2.86135 0.00004 0.00000 0.00015 0.00015 2.86150 R13 2.05706 -0.00001 0.00000 -0.00001 -0.00001 2.05705 R14 4.07375 -0.00000 0.00000 -0.00133 -0.00133 4.07242 R15 2.69008 0.00000 0.00000 -0.00006 -0.00006 2.69002 R16 2.08353 -0.00001 0.00000 -0.00003 -0.00003 2.08351 R17 2.06688 -0.00000 0.00000 -0.00001 -0.00001 2.06688 R18 1.83220 0.00007 0.00000 0.00024 0.00024 1.83244 R19 2.78012 -0.00002 0.00000 -0.00027 -0.00027 2.77984 R20 2.64425 0.00005 0.00000 0.00004 0.00004 2.64428 R21 2.04404 -0.00001 0.00000 -0.00002 -0.00002 2.04402 R22 2.65757 0.00002 0.00000 0.00031 0.00031 2.65788 R23 2.27338 0.00003 0.00000 0.00002 0.00002 2.27340 R24 2.62928 0.00001 0.00000 -0.00019 -0.00019 2.62909 R25 2.27448 0.00003 0.00000 0.00004 0.00004 2.27451 R26 2.81210 -0.00001 0.00000 0.00017 0.00017 2.81227 R27 2.04699 -0.00000 0.00000 0.00002 0.00002 2.04701 A1 1.94877 -0.00000 0.00000 0.00000 0.00000 1.94878 A2 1.94848 0.00000 0.00000 -0.00003 -0.00003 1.94845 A3 1.92090 0.00000 0.00000 0.00003 0.00003 1.92093 A4 1.87825 -0.00000 0.00000 0.00001 0.00001 1.87826 A5 1.89204 -0.00000 0.00000 -0.00002 -0.00002 1.89202 A6 1.87270 -0.00000 0.00000 0.00001 0.00001 1.87271 A7 2.13745 0.00001 0.00000 0.00017 0.00017 2.13762 A8 2.01627 -0.00000 0.00000 0.00004 0.00004 2.01632 A9 1.87932 -0.00000 0.00000 0.00015 0.00015 1.87947 A10 2.06163 -0.00000 0.00000 0.00011 0.00011 2.06174 A11 1.73930 -0.00000 0.00000 -0.00025 -0.00025 1.73904 A12 1.41460 0.00000 0.00000 -0.00078 -0.00078 1.41382 A13 2.15110 0.00000 0.00000 0.00014 0.00014 2.15123 A14 2.05900 -0.00001 0.00000 -0.00005 -0.00005 2.05895 A15 2.05644 0.00000 0.00000 -0.00004 -0.00004 2.05640 A16 2.13482 0.00001 0.00000 0.00011 0.00011 2.13493 A17 2.05786 -0.00000 0.00000 -0.00005 -0.00005 2.05781 A18 2.06730 -0.00000 0.00000 -0.00007 -0.00007 2.06722 A19 2.13775 0.00001 0.00000 -0.00010 -0.00010 2.13764 A20 2.05470 -0.00000 0.00000 -0.00007 -0.00007 2.05463 A21 1.77629 -0.00001 0.00000 0.00011 0.00011 1.77641 A22 1.98514 -0.00001 0.00000 -0.00002 -0.00002 1.98512 A23 1.82897 -0.00000 0.00000 -0.00006 -0.00005 1.82891 A24 1.51930 0.00000 0.00000 0.00037 0.00037 1.51966 A25 1.96076 0.00005 0.00000 0.00030 0.00030 1.96106 A26 1.91465 -0.00000 0.00000 0.00004 0.00004 1.91469 A27 1.91964 0.00000 0.00000 -0.00004 -0.00004 1.91959 A28 1.93667 -0.00003 0.00000 -0.00018 -0.00018 1.93650 A29 1.85154 -0.00002 0.00000 -0.00013 -0.00013 1.85141 A30 1.87791 0.00000 0.00000 -0.00001 -0.00001 1.87790 A31 1.88479 0.00000 0.00000 0.00002 0.00002 1.88481 A32 1.64148 -0.00000 0.00000 -0.00069 -0.00069 1.64078 A33 1.89104 -0.00000 0.00000 -0.00044 -0.00044 1.89060 A34 1.58008 0.00000 0.00000 -0.00000 -0.00000 1.58007 A35 1.88558 0.00001 0.00000 0.00021 0.00021 1.88579 A36 2.10064 -0.00001 0.00000 0.00011 0.00011 2.10075 A37 2.20721 -0.00000 0.00000 0.00016 0.00016 2.20738 A38 1.87385 -0.00003 0.00000 -0.00018 -0.00018 1.87367 A39 2.29237 0.00001 0.00000 0.00017 0.00017 2.29254 A40 2.11697 0.00003 0.00000 0.00001 0.00001 2.11697 A41 1.90518 0.00004 0.00000 0.00016 0.00016 1.90534 A42 2.12374 0.00003 0.00000 0.00022 0.00022 2.12396 A43 1.88364 -0.00003 0.00000 -0.00005 -0.00005 1.88359 A44 2.27568 -0.00000 0.00000 -0.00017 -0.00017 2.27551 A45 1.92839 0.00000 0.00000 0.00026 0.00026 1.92864 A46 1.73498 -0.00000 0.00000 0.00045 0.00045 1.73543 A47 1.54322 -0.00000 0.00000 0.00001 0.00001 1.54322 A48 1.86033 0.00000 0.00000 -0.00009 -0.00009 1.86024 A49 2.20817 0.00000 0.00000 -0.00018 -0.00018 2.20799 A50 2.08363 -0.00000 0.00000 -0.00010 -0.00010 2.08354 D1 0.52599 0.00001 0.00000 0.00095 0.00095 0.52695 D2 -3.01083 0.00001 0.00000 0.00187 0.00187 -3.00896 D3 -1.46879 0.00001 0.00000 0.00106 0.00106 -1.46773 D4 2.62946 0.00001 0.00000 0.00094 0.00094 2.63040 D5 -0.90737 0.00001 0.00000 0.00186 0.00186 -0.90551 D6 0.63467 0.00001 0.00000 0.00105 0.00105 0.63572 D7 -1.57610 0.00001 0.00000 0.00096 0.00096 -1.57515 D8 1.17026 0.00001 0.00000 0.00187 0.00187 1.17213 D9 2.71229 0.00001 0.00000 0.00106 0.00106 2.71336 D10 -3.04102 0.00000 0.00000 0.00037 0.00037 -3.04065 D11 -0.09898 0.00000 0.00000 0.00060 0.00060 -0.09837 D12 0.50551 -0.00000 0.00000 -0.00056 -0.00056 0.50495 D13 -2.83564 -0.00000 0.00000 -0.00032 -0.00032 -2.83596 D14 -0.97718 -0.00000 0.00000 0.00045 0.00045 -0.97672 D15 1.96487 0.00000 0.00000 0.00069 0.00069 1.96555 D16 1.06243 -0.00001 0.00000 -0.00121 -0.00121 1.06122 D17 2.99132 0.00001 0.00000 -0.00133 -0.00133 2.98999 D18 -1.04047 0.00000 0.00000 -0.00128 -0.00128 -1.04175 D19 -1.18443 -0.00001 0.00000 -0.00134 -0.00134 -1.18576 D20 0.74447 0.00000 0.00000 -0.00146 -0.00146 0.74301 D21 2.99586 -0.00000 0.00000 -0.00141 -0.00141 2.99445 D22 3.05308 -0.00001 0.00000 -0.00138 -0.00138 3.05169 D23 -1.30122 0.00000 0.00000 -0.00151 -0.00151 -1.30272 D24 0.95018 0.00000 0.00000 -0.00146 -0.00146 0.94872 D25 0.03599 0.00000 0.00000 0.00044 0.00044 0.03643 D26 2.94399 0.00000 0.00000 0.00038 0.00038 2.94438 D27 -2.90633 0.00000 0.00000 0.00021 0.00021 -2.90612 D28 0.00168 0.00000 0.00000 0.00015 0.00015 0.00183 D29 3.07706 0.00000 0.00000 0.00033 0.00033 3.07739 D30 -0.57240 0.00000 0.00000 -0.00010 -0.00010 -0.57250 D31 1.04857 0.00000 0.00000 0.00037 0.00037 1.04893 D32 0.17026 0.00000 0.00000 0.00039 0.00039 0.17065 D33 2.80398 0.00000 0.00000 -0.00004 -0.00004 2.80394 D34 -1.85824 0.00000 0.00000 0.00043 0.00043 -1.85781 D35 -3.06556 -0.00000 0.00000 -0.00021 -0.00021 -3.06576 D36 1.05481 0.00001 0.00000 -0.00022 -0.00022 1.05459 D37 -1.00745 0.00000 0.00000 -0.00020 -0.00020 -1.00766 D38 0.56563 -0.00000 0.00000 0.00023 0.00023 0.56586 D39 -1.59718 0.00001 0.00000 0.00021 0.00021 -1.59697 D40 2.62374 0.00000 0.00000 0.00023 0.00023 2.62397 D41 -1.06317 -0.00000 0.00000 -0.00016 -0.00016 -1.06333 D42 3.05720 0.00000 0.00000 -0.00017 -0.00017 3.05703 D43 0.99494 0.00000 0.00000 -0.00016 -0.00016 0.99478 D44 -0.97909 0.00000 0.00000 -0.00136 -0.00136 -0.98045 D45 0.97162 0.00001 0.00000 -0.00116 -0.00116 0.97046 D46 3.05790 0.00000 0.00000 -0.00123 -0.00123 3.05667 D47 3.06142 -0.00001 0.00000 -0.00127 -0.00127 3.06015 D48 -1.27105 -0.00000 0.00000 -0.00107 -0.00107 -1.27212 D49 0.81523 -0.00001 0.00000 -0.00114 -0.00114 0.81409 D50 1.07547 0.00000 0.00000 -0.00134 -0.00134 1.07413 D51 3.02618 0.00000 0.00000 -0.00115 -0.00114 3.02504 D52 -1.17072 -0.00000 0.00000 -0.00121 -0.00121 -1.17193 D53 -1.28386 -0.00000 0.00000 0.00035 0.00035 -1.28351 D54 0.86666 0.00001 0.00000 0.00048 0.00048 0.86714 D55 2.90131 -0.00002 0.00000 0.00031 0.00031 2.90162 D56 1.81966 -0.00000 0.00000 -0.00060 -0.00060 1.81906 D57 -1.32430 0.00000 0.00000 -0.00074 -0.00074 -1.32504 D58 -0.11399 -0.00000 0.00000 0.00009 0.00009 -0.11390 D59 3.02523 0.00000 0.00000 -0.00005 -0.00005 3.02518 D60 -2.84046 -0.00000 0.00000 -0.00100 -0.00100 -2.84146 D61 0.29877 -0.00000 0.00000 -0.00115 -0.00115 0.29762 D62 0.12686 0.00000 0.00000 0.00157 0.00157 0.12843 D63 -1.74169 0.00001 0.00000 0.00099 0.00099 -1.74070 D64 1.94007 0.00001 0.00000 0.00170 0.00170 1.94177 D65 1.88499 0.00000 0.00000 0.00070 0.00070 1.88569 D66 0.01644 0.00001 0.00000 0.00012 0.00012 0.01656 D67 -2.58498 0.00001 0.00000 0.00083 0.00083 -2.58415 D68 -1.70411 0.00001 0.00000 0.00187 0.00187 -1.70225 D69 2.71052 0.00001 0.00000 0.00128 0.00128 2.71180 D70 0.10910 0.00001 0.00000 0.00200 0.00200 0.11109 D71 0.17144 -0.00000 0.00000 -0.00025 -0.00025 0.17119 D72 -2.96807 -0.00000 0.00000 -0.00012 -0.00012 -2.96820 D73 2.99554 -0.00001 0.00000 0.00022 0.00022 2.99576 D74 -0.16193 0.00000 0.00000 0.00031 0.00031 -0.16161 D75 -1.91578 -0.00001 0.00000 -0.00070 -0.00070 -1.91647 D76 0.08797 -0.00001 0.00000 -0.00026 -0.00026 0.08771 D77 2.73537 -0.00001 0.00000 -0.00095 -0.00095 2.73442 D78 1.20809 0.00000 0.00000 -0.00059 -0.00059 1.20749 D79 -3.07135 0.00001 0.00000 -0.00016 -0.00016 -3.07151 D80 -0.42396 0.00001 0.00000 -0.00084 -0.00084 -0.42480 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005287 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-1.692455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147925 -0.063873 -0.064211 2 6 0 0.087429 0.055366 1.432218 3 6 0 1.219704 -0.039801 2.235851 4 6 0 1.169669 -0.048594 3.634174 5 6 0 -0.036145 -0.004536 4.338946 6 6 0 -0.099084 -0.095692 5.849130 7 8 0 -1.436913 -0.128193 6.334415 8 1 0 -1.809840 0.762394 6.244559 9 1 0 0.462117 0.741656 6.295788 10 1 0 0.368477 -1.024817 6.187342 11 1 0 -0.859625 0.555173 3.899021 12 1 0 2.077212 -0.313094 4.174990 13 1 0 2.163652 -0.299732 1.759458 14 1 0 -0.776795 0.583859 1.825275 15 1 0 0.964669 -0.716385 -0.384279 16 1 0 -0.781353 -0.470898 -0.474473 17 1 0 0.298151 0.927321 -0.515783 18 6 0 -1.123973 -1.776309 2.243220 19 6 0 -0.180255 -2.769268 1.707162 20 8 0 0.579921 -3.251633 2.787747 21 6 0 0.024216 -2.793107 3.977932 22 8 0 0.405985 -3.189875 5.048228 23 6 0 -1.020554 -1.789097 3.638628 24 1 0 -1.816953 -1.591204 4.345718 25 8 0 -0.002188 -3.173437 0.588131 26 1 0 -1.986903 -1.474364 1.665166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502390 0.000000 3 C 2.537631 1.391736 0.000000 4 C 3.836957 2.455740 1.399246 0.000000 5 C 4.407403 2.909971 2.449778 1.397366 0.000000 6 C 5.918583 4.423428 3.846832 2.553034 1.514241 7 O 6.592288 5.137008 4.885045 3.753919 2.441175 8 H 6.657037 5.220933 5.088359 4.043425 2.713952 9 H 6.418502 4.926022 4.203297 2.865190 2.152741 10 H 6.328820 4.884362 4.160424 2.848436 2.149711 11 H 4.135889 2.689207 2.728322 2.133708 1.088544 12 H 4.664235 3.408489 2.137819 1.089072 2.142048 13 H 2.728470 2.131638 1.088830 2.136734 3.402941 14 H 2.201095 1.086592 2.131556 2.731452 2.685762 15 H 1.093291 2.159817 2.718067 4.078717 4.880289 16 H 1.094323 2.160372 3.396458 4.567910 4.893039 17 H 1.099523 2.144625 3.058770 4.351332 4.954645 18 C 3.142356 2.340993 2.916905 3.190696 2.952054 19 C 3.250328 2.850580 3.112779 3.596906 3.819791 20 O 4.299082 3.607804 3.321111 3.365070 3.650945 21 C 4.878826 3.820792 3.470552 2.993757 2.812490 22 O 5.997959 4.869147 4.300532 3.528514 3.293166 23 C 4.248853 3.081868 3.169634 2.797578 2.155033 24 H 5.063690 3.850499 4.009947 3.435964 2.385129 25 O 3.180798 3.338515 3.745354 4.518436 4.910367 26 H 3.088320 2.587893 3.558930 3.984188 3.621457 6 7 8 9 10 6 C 0.000000 7 O 1.423497 0.000000 8 H 1.954319 0.969688 0.000000 9 H 1.102543 2.089125 2.272629 0.000000 10 H 1.093743 2.021138 2.818238 1.772274 0.000000 11 H 2.192025 2.594494 2.539173 2.743404 3.039904 12 H 2.754319 4.128726 4.533096 2.866847 2.734206 13 H 4.678357 5.824408 6.085465 4.955603 4.832655 14 H 4.136725 4.612496 4.541930 4.641690 4.788227 15 H 6.353913 7.159219 7.336633 6.855781 6.605814 16 H 6.371359 6.848953 6.908269 6.989487 6.782972 17 H 6.458829 7.144912 7.083294 6.816073 6.981953 18 C 4.108218 4.421775 4.788125 5.027836 4.283485 19 C 4.930567 5.474115 5.976299 5.813322 4.839032 20 O 4.448941 5.138322 5.811447 5.316633 4.069479 21 C 3.285213 3.845734 4.598145 4.249560 2.850764 22 O 3.235816 3.797953 4.686312 4.125105 2.446725 23 C 2.933095 3.193623 3.731481 3.957717 3.001579 24 H 2.729080 2.497949 3.024082 3.799890 2.913500 25 O 6.095901 6.659709 7.124152 6.936921 6.008754 26 H 4.792718 4.890455 5.099536 5.687802 5.118592 11 12 13 14 15 11 H 0.000000 12 H 3.074908 0.000000 13 H 3.801157 2.417116 0.000000 14 H 2.075598 3.804082 3.071041 0.000000 15 H 4.826134 4.710343 2.491338 3.099267 0.000000 16 H 4.492927 5.460202 3.700378 2.530093 1.765500 17 H 4.579239 5.167886 3.187864 2.598851 1.778570 18 C 2.871823 4.015012 3.636314 2.421901 3.519888 19 C 4.039517 4.149593 3.405179 3.407825 3.146317 20 O 4.218886 3.577896 3.504183 4.180673 4.078881 21 C 3.463868 3.225537 3.964307 4.084048 4.922003 22 O 4.116774 3.439682 4.717873 5.101712 5.995199 23 C 2.364171 3.473100 3.986057 2.996429 4.612548 24 H 2.392269 4.102101 4.919538 3.487902 5.556581 25 O 5.059617 5.036966 3.784316 4.030858 2.813805 26 H 3.221783 4.915770 4.314598 2.392964 3.672402 16 17 18 19 20 16 H 0.000000 17 H 1.766933 0.000000 18 C 3.034360 4.116327 0.000000 19 C 3.225423 4.339946 1.471030 0.000000 20 O 4.497514 5.334451 2.318694 1.406488 0.000000 21 C 5.085814 5.840385 2.315479 2.280082 1.391257 22 O 6.269197 6.922510 3.493853 3.418085 2.268003 23 C 4.325790 5.135858 1.399293 2.323230 2.329062 24 H 5.055867 5.869482 2.221482 3.320932 3.305949 25 O 3.006650 4.257352 2.439198 1.203034 2.276681 26 H 2.652989 3.968136 1.081650 2.223178 3.317749 21 22 23 24 25 21 C 0.000000 22 O 1.203621 0.000000 23 C 1.488190 2.446255 0.000000 24 H 2.229291 2.826786 1.083230 0.000000 25 O 3.411173 4.478765 3.501285 4.462767 0.000000 26 H 3.336551 4.484863 2.219783 2.688474 2.825942 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 -2.925899 -1.808527 -0.230492 2 6 0 -1.436461 -1.654514 -0.107899 3 6 0 -0.803437 -1.461035 1.116346 4 6 0 0.565575 -1.199210 1.239398 5 6 0 1.404030 -1.068570 0.129191 6 6 0 2.868658 -0.705183 0.254648 7 8 0 3.494491 -0.533540 -1.012322 8 1 0 3.613951 -1.410444 -1.408633 9 1 0 3.391549 -1.470034 0.852302 10 1 0 2.973338 0.250506 0.776160 11 1 0 1.174520 -1.665447 -0.751713 12 1 0 0.937666 -0.877682 2.211121 13 1 0 -1.427569 -1.328175 1.998592 14 1 0 -0.853913 -2.069457 -0.925910 15 1 0 -3.454308 -1.256704 0.551531 16 1 0 -3.290961 -1.445674 -1.196210 17 1 0 -3.202887 -2.869842 -0.154076 18 6 0 -0.837119 0.339175 -1.178528 19 6 0 -1.653672 1.181851 -0.291361 20 8 0 -0.777258 1.820286 0.604467 21 6 0 0.533969 1.605217 0.192128 22 8 0 1.460750 2.172520 0.709766 23 6 0 0.510175 0.598379 -0.903509 24 1 0 1.330654 0.562155 -1.609829 25 8 0 -2.840857 1.371096 -0.245866 26 1 0 -1.243969 -0.027602 -2.111220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0250466 0.5808853 0.4475425 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 929.4206479183 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000080 0.000030 -0.000125 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) = -689.098869586 A.U. after 8 cycles NFock= 8 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 0.000000870 -0.000010837 0.000006394 2 6 0.000021533 0.000035278 -0.000001558 3 6 -0.000014592 0.000003717 -0.000023043 4 6 -0.000016005 0.000005887 0.000022103 5 6 0.000013658 0.000008579 -0.000005653 6 6 0.000022053 -0.000010677 0.000000121 7 8 -0.000039502 0.000038612 -0.000013829 8 1 0.000019209 -0.000045928 0.000009215 9 1 -0.000007621 0.000003590 -0.000001719 10 1 0.000008574 0.000004428 0.000004785 11 1 -0.000000153 0.000004068 0.000001058 12 1 0.000000074 -0.000004924 -0.000000591 13 1 -0.000001090 -0.000003753 0.000001372 14 1 -0.000006478 -0.000013423 0.000004768 15 1 -0.000003631 -0.000003207 -0.000000641 16 1 -0.000004121 0.000009260 -0.000000853 17 1 0.000005518 0.000001197 -0.000001433 18 6 -0.000008353 -0.000036710 0.000027848 19 6 0.000000751 -0.000000803 0.000012424 20 8 0.000006678 -0.000005221 -0.000002816 21 6 0.000013319 0.000016984 -0.000001467 22 8 -0.000003699 -0.000009615 -0.000006514 23 6 -0.000021954 0.000000553 -0.000031254 24 1 0.000002732 -0.000000048 0.000002158 25 8 0.000005521 0.000003144 0.000002140 26 1 0.000006710 0.000009851 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045928 RMS 0.000014084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049323 RMS 0.000006284 Search for a saddle point. Step number 33 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 24 25 26 27 28 29 30 31 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 --- -0.02041 0.00055 0.00153 0.00327 0.00385 Eigenvalues --- 0.01078 0.01398 0.01777 0.02079 0.02136 Eigenvalues --- 0.02361 0.03015 0.03365 0.03562 0.04067 Eigenvalues --- 0.04421 0.04679 0.04886 0.05411 0.05589 Eigenvalues --- 0.05803 0.06302 0.06310 0.06590 0.06751 Eigenvalues --- 0.07217 0.07848 0.07942 0.09103 0.10868 Eigenvalues --- 0.12365 0.12419 0.12657 0.14497 0.15746 Eigenvalues --- 0.15840 0.15972 0.15986 0.16016 0.16138 Eigenvalues --- 0.16678 0.18197 0.20282 0.22001 0.23350 Eigenvalues --- 0.24940 0.25082 0.32201 0.33772 0.34803 Eigenvalues --- 0.34813 0.34816 0.34825 0.34878 0.35134 Eigenvalues --- 0.35156 0.35181 0.35185 0.35450 0.35736 Eigenvalues --- 0.35741 0.35886 0.37417 0.39727 0.40351 Eigenvalues --- 0.40846 0.43677 0.43977 0.45904 0.47074 Eigenvalues --- 1.03505 1.03557 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D67 D69 1 -0.54834 -0.42849 -0.20640 0.19079 -0.16003 D61 D12 D77 D39 D40 1 0.15167 0.14419 -0.14348 0.13907 0.13635 RFO step: Lambda0=1.590760405D-08 Lambda=-2.94435007D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155440 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83911 -0.00000 0.00000 0.00003 0.00003 2.83913 R2 2.06602 -0.00000 0.00000 0.00001 0.00001 2.06603 R3 2.06797 0.00000 0.00000 -0.00002 -0.00002 2.06796 R4 2.07780 0.00000 0.00000 0.00001 0.00001 2.07781 R5 2.63000 -0.00002 0.00000 0.00002 0.00002 2.63002 R6 2.05336 -0.00000 0.00000 -0.00000 -0.00000 2.05336 R7 4.42384 0.00001 0.00000 -0.00012 -0.00012 4.42371 R8 2.64419 0.00001 0.00000 -0.00003 -0.00003 2.64417 R9 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R10 2.64064 -0.00002 0.00000 -0.00003 -0.00003 2.64061 R11 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R12 2.86150 -0.00000 0.00000 -0.00004 -0.00004 2.86146 R13 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R14 4.07242 0.00001 0.00000 0.00066 0.00066 4.07308 R15 2.69002 0.00002 0.00000 -0.00002 -0.00002 2.69000 R16 2.08351 -0.00000 0.00000 0.00001 0.00001 2.08352 R17 2.06688 0.00000 0.00000 0.00001 0.00001 2.06689 R18 1.83244 -0.00005 0.00000 -0.00010 -0.00010 1.83234 R19 2.77984 0.00000 0.00000 0.00004 0.00004 2.77988 R20 2.64428 -0.00003 0.00000 -0.00002 -0.00002 2.64426 R21 2.04402 -0.00000 0.00000 0.00001 0.00001 2.04403 R22 2.65788 -0.00001 0.00000 0.00003 0.00003 2.65790 R23 2.27340 -0.00000 0.00000 -0.00001 -0.00001 2.27340 R24 2.62909 -0.00000 0.00000 -0.00002 -0.00002 2.62908 R25 2.27451 -0.00000 0.00000 0.00000 0.00000 2.27452 R26 2.81227 0.00001 0.00000 -0.00004 -0.00004 2.81223 R27 2.04701 0.00000 0.00000 -0.00001 -0.00001 2.04700 A1 1.94878 0.00000 0.00000 0.00003 0.00003 1.94881 A2 1.94845 -0.00000 0.00000 -0.00006 -0.00006 1.94839 A3 1.92093 0.00000 0.00000 -0.00004 -0.00004 1.92089 A4 1.87826 0.00000 0.00000 0.00011 0.00011 1.87836 A5 1.89202 -0.00000 0.00000 -0.00005 -0.00005 1.89197 A6 1.87271 -0.00000 0.00000 0.00001 0.00001 1.87272 A7 2.13762 0.00000 0.00000 -0.00002 -0.00002 2.13760 A8 2.01632 0.00000 0.00000 0.00004 0.00004 2.01635 A9 1.87947 -0.00000 0.00000 -0.00004 -0.00004 1.87943 A10 2.06174 -0.00000 0.00000 -0.00002 -0.00002 2.06171 A11 1.73904 -0.00000 0.00000 0.00002 0.00002 1.73907 A12 1.41382 0.00000 0.00000 0.00005 0.00005 1.41387 A13 2.15123 0.00000 0.00000 -0.00008 -0.00008 2.15115 A14 2.05895 -0.00000 0.00000 0.00005 0.00005 2.05900 A15 2.05640 -0.00000 0.00000 0.00003 0.00003 2.05643 A16 2.13493 -0.00000 0.00000 -0.00003 -0.00003 2.13490 A17 2.05781 -0.00000 0.00000 0.00005 0.00005 2.05786 A18 2.06722 0.00000 0.00000 0.00001 0.00001 2.06723 A19 2.13764 0.00000 0.00000 0.00001 0.00001 2.13765 A20 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 A21 1.77641 -0.00000 0.00000 -0.00012 -0.00012 1.77629 A22 1.98512 -0.00000 0.00000 0.00008 0.00008 1.98520 A23 1.82891 -0.00000 0.00000 0.00003 0.00003 1.82894 A24 1.51966 0.00000 0.00000 -0.00009 -0.00009 1.51958 A25 1.96106 -0.00002 0.00000 -0.00001 -0.00001 1.96105 A26 1.91469 0.00000 0.00000 -0.00005 -0.00005 1.91464 A27 1.91959 0.00001 0.00000 -0.00000 -0.00000 1.91959 A28 1.93650 0.00001 0.00000 0.00000 0.00000 1.93650 A29 1.85141 0.00001 0.00000 0.00008 0.00008 1.85150 A30 1.87790 -0.00000 0.00000 -0.00002 -0.00002 1.87788 A31 1.88481 -0.00000 0.00000 0.00004 0.00004 1.88485 A32 1.64078 -0.00000 0.00000 -0.00018 -0.00018 1.64060 A33 1.89060 0.00000 0.00000 0.00003 0.00003 1.89062 A34 1.58007 -0.00000 0.00000 0.00026 0.00026 1.58033 A35 1.88579 -0.00000 0.00000 -0.00006 -0.00006 1.88573 A36 2.10075 0.00000 0.00000 -0.00001 -0.00001 2.10074 A37 2.20738 0.00000 0.00000 0.00000 0.00000 2.20738 A38 1.87367 0.00001 0.00000 0.00004 0.00004 1.87371 A39 2.29254 -0.00000 0.00000 0.00004 0.00004 2.29258 A40 2.11697 -0.00001 0.00000 -0.00007 -0.00007 2.11690 A41 1.90534 -0.00001 0.00000 -0.00004 -0.00004 1.90529 A42 2.12396 -0.00001 0.00000 -0.00004 -0.00004 2.12392 A43 1.88359 0.00000 0.00000 0.00002 0.00002 1.88361 A44 2.27551 0.00000 0.00000 0.00002 0.00002 2.27553 A45 1.92864 0.00000 0.00000 -0.00013 -0.00013 1.92852 A46 1.73543 -0.00000 0.00000 -0.00024 -0.00024 1.73519 A47 1.54322 -0.00000 0.00000 -0.00004 -0.00004 1.54318 A48 1.86024 -0.00000 0.00000 0.00004 0.00004 1.86028 A49 2.20799 0.00000 0.00000 0.00007 0.00007 2.20806 A50 2.08354 0.00000 0.00000 0.00010 0.00010 2.08363 D1 0.52695 0.00000 0.00000 0.00571 0.00571 0.53266 D2 -3.00896 0.00001 0.00000 0.00569 0.00569 -3.00327 D3 -1.46773 0.00001 0.00000 0.00574 0.00574 -1.46200 D4 2.63040 0.00000 0.00000 0.00583 0.00583 2.63623 D5 -0.90551 0.00001 0.00000 0.00580 0.00580 -0.89970 D6 0.63572 0.00001 0.00000 0.00585 0.00585 0.64157 D7 -1.57515 -0.00000 0.00000 0.00578 0.00578 -1.56937 D8 1.17213 0.00001 0.00000 0.00575 0.00575 1.17788 D9 2.71336 0.00001 0.00000 0.00580 0.00580 2.71915 D10 -3.04065 0.00000 0.00000 -0.00013 -0.00013 -3.04078 D11 -0.09837 0.00000 0.00000 -0.00009 -0.00009 -0.09846 D12 0.50495 -0.00000 0.00000 -0.00012 -0.00012 0.50483 D13 -2.83596 -0.00000 0.00000 -0.00008 -0.00008 -2.83604 D14 -0.97672 -0.00000 0.00000 -0.00018 -0.00018 -0.97691 D15 1.96555 -0.00000 0.00000 -0.00014 -0.00014 1.96541 D16 1.06122 0.00000 0.00000 0.00028 0.00028 1.06150 D17 2.98999 0.00000 0.00000 0.00015 0.00015 2.99014 D18 -1.04175 0.00000 0.00000 0.00027 0.00027 -1.04148 D19 -1.18576 0.00000 0.00000 0.00031 0.00031 -1.18545 D20 0.74301 0.00000 0.00000 0.00018 0.00018 0.74319 D21 2.99445 0.00000 0.00000 0.00031 0.00031 2.99476 D22 3.05169 0.00000 0.00000 0.00033 0.00033 3.05202 D23 -1.30272 0.00000 0.00000 0.00020 0.00020 -1.30252 D24 0.94872 0.00000 0.00000 0.00033 0.00033 0.94905 D25 0.03643 0.00000 0.00000 -0.00008 -0.00008 0.03635 D26 2.94438 -0.00000 0.00000 0.00004 0.00004 2.94442 D27 -2.90612 0.00000 0.00000 -0.00012 -0.00012 -2.90624 D28 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D29 3.07739 -0.00000 0.00000 0.00006 0.00006 3.07745 D30 -0.57250 -0.00000 0.00000 0.00028 0.00028 -0.57222 D31 1.04893 -0.00000 0.00000 0.00012 0.00012 1.04905 D32 0.17065 0.00000 0.00000 -0.00007 -0.00007 0.17058 D33 2.80394 0.00000 0.00000 0.00016 0.00016 2.80410 D34 -1.85781 0.00000 0.00000 -0.00001 -0.00001 -1.85782 D35 -3.06576 0.00000 0.00000 0.00047 0.00047 -3.06529 D36 1.05459 0.00001 0.00000 0.00051 0.00051 1.05511 D37 -1.00766 0.00001 0.00000 0.00057 0.00057 -1.00709 D38 0.56586 0.00000 0.00000 0.00027 0.00027 0.56613 D39 -1.59697 0.00001 0.00000 0.00031 0.00031 -1.59665 D40 2.62397 0.00000 0.00000 0.00037 0.00037 2.62434 D41 -1.06333 0.00000 0.00000 0.00034 0.00034 -1.06299 D42 3.05703 0.00001 0.00000 0.00038 0.00038 3.05741 D43 0.99478 0.00000 0.00000 0.00044 0.00044 0.99521 D44 -0.98045 0.00000 0.00000 -0.00005 -0.00005 -0.98050 D45 0.97046 -0.00000 0.00000 -0.00016 -0.00016 0.97030 D46 3.05667 -0.00000 0.00000 -0.00008 -0.00008 3.05659 D47 3.06015 0.00000 0.00000 -0.00001 -0.00001 3.06014 D48 -1.27212 0.00000 0.00000 -0.00012 -0.00012 -1.27224 D49 0.81409 -0.00000 0.00000 -0.00004 -0.00004 0.81405 D50 1.07413 0.00000 0.00000 -0.00007 -0.00007 1.07406 D51 3.02504 0.00000 0.00000 -0.00018 -0.00018 3.02486 D52 -1.17193 0.00000 0.00000 -0.00010 -0.00010 -1.17203 D53 -1.28351 -0.00000 0.00000 -0.00011 -0.00011 -1.28362 D54 0.86714 -0.00001 0.00000 -0.00018 -0.00018 0.86696 D55 2.90162 -0.00000 0.00000 -0.00015 -0.00015 2.90147 D56 1.81906 0.00000 0.00000 -0.00008 -0.00008 1.81898 D57 -1.32504 0.00000 0.00000 0.00001 0.00001 -1.32503 D58 -0.11390 0.00000 0.00000 -0.00003 -0.00003 -0.11393 D59 3.02518 0.00000 0.00000 0.00006 0.00006 3.02524 D60 -2.84146 -0.00000 0.00000 0.00012 0.00012 -2.84134 D61 0.29762 -0.00000 0.00000 0.00021 0.00021 0.29783 D62 0.12843 -0.00000 0.00000 -0.00007 -0.00007 0.12836 D63 -1.74070 0.00000 0.00000 0.00023 0.00023 -1.74047 D64 1.94177 -0.00000 0.00000 -0.00020 -0.00020 1.94157 D65 1.88569 -0.00000 0.00000 -0.00029 -0.00029 1.88540 D66 0.01656 -0.00000 0.00000 0.00002 0.00002 0.01657 D67 -2.58415 -0.00000 0.00000 -0.00042 -0.00042 -2.58457 D68 -1.70225 0.00000 0.00000 -0.00045 -0.00045 -1.70270 D69 2.71180 0.00001 0.00000 -0.00014 -0.00014 2.71166 D70 0.11109 0.00000 0.00000 -0.00058 -0.00058 0.11052 D71 0.17119 -0.00000 0.00000 0.00002 0.00002 0.17121 D72 -2.96820 -0.00000 0.00000 -0.00005 -0.00005 -2.96825 D73 2.99576 -0.00000 0.00000 0.00004 0.00004 2.99580 D74 -0.16161 0.00000 0.00000 -0.00001 -0.00001 -0.16162 D75 -1.91647 -0.00000 0.00000 0.00022 0.00022 -1.91625 D76 0.08771 0.00000 0.00000 0.00000 0.00000 0.08771 D77 2.73442 0.00000 0.00000 0.00039 0.00039 2.73481 D78 1.20749 0.00000 0.00000 0.00017 0.00017 1.20766 D79 -3.07151 0.00001 0.00000 -0.00005 -0.00005 -3.07156 D80 -0.42480 0.00001 0.00000 0.00034 0.00034 -0.42446 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.010288 0.001800 NO RMS Displacement 0.001554 0.001200 NO Predicted change in Energy=-1.392636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147552 -0.063834 -0.064134 2 6 0 0.087167 0.055286 1.432322 3 6 0 1.219549 -0.039796 2.235831 4 6 0 1.169569 -0.048544 3.634143 5 6 0 -0.036225 -0.004433 4.338915 6 6 0 -0.099161 -0.095463 5.849087 7 8 0 -1.436983 -0.128548 6.334321 8 1 0 -1.810307 0.761813 6.244469 9 1 0 0.461611 0.742244 6.295625 10 1 0 0.368922 -1.024291 6.187412 11 1 0 -0.859779 0.555056 3.898850 12 1 0 2.077133 -0.312930 4.174980 13 1 0 2.163490 -0.299651 1.759380 14 1 0 -0.777064 0.583652 1.825529 15 1 0 0.960767 -0.720778 -0.384134 16 1 0 -0.783884 -0.465454 -0.474812 17 1 0 0.303518 0.926658 -0.515312 18 6 0 -1.123863 -1.776618 2.243175 19 6 0 -0.179651 -2.769173 1.707185 20 8 0 0.580666 -3.251258 2.787814 21 6 0 0.024625 -2.793014 3.977941 22 8 0 0.406509 -3.189639 5.048251 23 6 0 -1.020537 -1.789463 3.638580 24 1 0 -1.816928 -1.591618 4.345684 25 8 0 -0.001218 -3.173216 0.588171 26 1 0 -1.986932 -1.475124 1.665080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502404 0.000000 3 C 2.537636 1.391746 0.000000 4 C 3.836927 2.455686 1.399232 0.000000 5 C 4.407283 2.909824 2.449731 1.397351 0.000000 6 C 5.918450 4.423263 3.846779 2.553009 1.514222 7 O 6.592054 5.136772 4.884943 3.753862 2.441143 8 H 6.656829 5.220761 5.088397 4.043531 2.713971 9 H 6.418328 4.925834 4.203331 2.865317 2.152692 10 H 6.328769 4.884236 4.160263 2.848211 2.149697 11 H 4.135576 2.688910 2.728202 2.133696 1.088543 12 H 4.664271 3.408478 2.137838 1.089072 2.142038 13 H 2.728520 2.131682 1.088832 2.136742 3.402925 14 H 2.201131 1.086589 2.131548 2.731325 2.685478 15 H 1.093295 2.159853 2.719360 4.079467 4.879993 16 H 1.094315 2.160337 3.397427 4.568731 4.893209 17 H 1.099528 2.144615 3.056458 4.349602 4.954379 18 C 3.142260 2.340929 2.916879 3.190746 2.952240 19 C 3.250153 2.850318 3.112350 3.596580 3.819733 20 O 4.298938 3.607512 3.320594 3.364589 3.650800 21 C 4.878719 3.820589 3.470302 2.993528 2.812506 22 O 5.997849 4.868928 4.300262 3.528235 3.293131 23 C 4.248802 3.081831 3.169704 2.797746 2.155382 24 H 5.063576 3.850396 4.009965 3.436064 2.385394 25 O 3.180548 3.338207 3.744779 4.517993 4.910243 26 H 3.088356 2.588091 3.559135 3.984450 3.621820 6 7 8 9 10 6 C 0.000000 7 O 1.423487 0.000000 8 H 1.954295 0.969633 0.000000 9 H 1.102549 2.089123 2.272578 0.000000 10 H 1.093749 2.021196 2.818238 1.772272 0.000000 11 H 2.192062 2.594610 2.539326 2.743290 3.039993 12 H 2.754303 4.128652 4.533216 2.867131 2.733844 13 H 4.678353 5.824326 6.085539 4.955750 4.832499 14 H 4.136395 4.612150 4.541625 4.641253 4.787984 15 H 6.353543 7.158044 7.335891 6.856295 6.605121 16 H 6.371611 6.848674 6.907131 6.989178 6.784283 17 H 6.458518 7.145648 7.084494 6.815267 6.981188 18 C 4.108393 4.421725 4.788025 5.027996 4.283855 19 C 4.930574 5.473955 5.976107 5.813351 4.839213 20 O 4.448887 5.138087 5.811192 5.316669 4.069580 21 C 3.285314 3.845544 4.597926 4.249784 2.851085 22 O 3.235887 3.797725 4.686063 4.125371 2.447005 23 C 2.933413 3.193601 3.731408 3.958054 3.002105 24 H 2.729363 2.497921 3.023916 3.800121 2.914063 25 O 6.095850 6.659554 7.123971 6.936863 6.008859 26 H 4.793022 4.890555 5.099597 5.688061 5.119062 11 12 13 14 15 11 H 0.000000 12 H 3.074915 0.000000 13 H 3.801054 2.417179 0.000000 14 H 2.075167 3.803974 3.071067 0.000000 15 H 4.825567 4.711490 2.493701 3.099065 0.000000 16 H 4.491784 5.461615 3.702177 2.528287 1.765564 17 H 4.579975 5.165378 3.183953 2.600932 1.778547 18 C 2.871881 4.015051 3.636231 2.421894 3.516139 19 C 4.039365 4.149243 3.404640 3.407689 3.141670 20 O 4.218686 3.577347 3.503569 4.180426 4.075422 21 C 3.463813 3.225280 3.964040 4.083804 4.919169 22 O 4.116716 3.439338 4.717593 5.101422 5.992769 23 C 2.364393 3.473246 3.986096 2.996349 4.609759 24 H 2.392489 4.102182 4.919540 3.487735 5.553839 25 O 5.059420 5.036464 3.783525 4.030762 2.808068 26 H 3.222085 4.915986 4.314700 2.393341 3.668412 16 17 18 19 20 16 H 0.000000 17 H 1.766934 0.000000 18 C 3.036806 4.117568 0.000000 19 C 3.230066 4.339598 1.471051 0.000000 20 O 4.501936 5.333145 2.318754 1.406502 0.000000 21 C 5.089030 5.839782 2.315491 2.280050 1.391247 22 O 6.272355 6.921542 3.493869 3.418054 2.267973 23 C 4.327701 5.136657 1.399284 2.323189 2.329055 24 H 5.056936 5.870885 2.221510 3.320992 3.306027 25 O 3.012387 4.256701 2.439233 1.203029 2.276644 26 H 2.654410 3.970998 1.081656 2.223197 3.317793 21 22 23 24 25 21 C 0.000000 22 O 1.203624 0.000000 23 C 1.488168 2.446247 0.000000 24 H 2.229328 2.826825 1.083226 0.000000 25 O 3.411123 4.478707 3.501253 4.462864 0.000000 26 H 3.336544 4.484860 2.219782 2.688515 2.826006 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 -2.925790 -1.808511 -0.230620 2 6 0 -1.436362 -1.654377 -0.107885 3 6 0 -0.803509 -1.460668 1.116423 4 6 0 0.565494 -1.198885 1.239518 5 6 0 1.404010 -1.068636 0.129331 6 6 0 2.868651 -0.705370 0.254752 7 8 0 3.494390 -0.533540 -1.012229 8 1 0 3.613860 -1.410323 -1.408670 9 1 0 3.391498 -1.470417 0.852205 10 1 0 2.973430 0.250176 0.776520 11 1 0 1.174361 -1.665567 -0.751499 12 1 0 0.937583 -0.877194 2.211187 13 1 0 -1.427722 -1.327626 1.998587 14 1 0 -0.853659 -2.069415 -0.925735 15 1 0 -3.454551 -1.251945 0.547801 16 1 0 -3.289959 -1.451232 -1.198742 17 1 0 -3.203226 -2.869261 -0.148156 18 6 0 -0.837158 0.339174 -1.178706 19 6 0 -1.653655 1.181720 -0.291327 20 8 0 -0.777191 1.820122 0.604498 21 6 0 0.533982 1.605186 0.191947 22 8 0 1.460778 2.172475 0.709578 23 6 0 0.510125 0.598490 -0.903789 24 1 0 1.330642 0.562094 -1.610050 25 8 0 -2.840840 1.370868 -0.245580 26 1 0 -1.244079 -0.027420 -2.111446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0251290 0.5808978 0.4475739 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 929.4348145956 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000002 0.000002 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) = -689.098869757 A.U. after 7 cycles NFock= 7 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 -0.000003143 -0.000012839 0.000009035 2 6 0.000022974 0.000035089 -0.000000467 3 6 -0.000019407 0.000006484 -0.000040474 4 6 -0.000020475 0.000012101 0.000032297 5 6 0.000021505 0.000004965 -0.000005550 6 6 0.000025734 -0.000003861 -0.000007878 7 8 -0.000022637 -0.000014038 -0.000000637 8 1 0.000002774 0.000001360 0.000003486 9 1 -0.000009252 0.000001764 0.000001020 10 1 -0.000000724 0.000004205 0.000005470 11 1 -0.000001237 0.000000759 0.000008385 12 1 0.000000040 -0.000006181 -0.000002046 13 1 -0.000002025 -0.000007180 0.000000855 14 1 -0.000000470 -0.000005675 0.000002477 15 1 -0.000001840 0.000000466 0.000000356 16 1 -0.000002956 0.000006389 -0.000001210 17 1 0.000001301 0.000001525 -0.000002668 18 6 0.000002944 -0.000055985 0.000023819 19 6 0.000010592 -0.000011469 0.000018856 20 8 -0.000015886 0.000008129 -0.000014661 21 6 0.000020501 0.000017300 0.000014928 22 8 -0.000008505 -0.000009411 0.000001522 23 6 -0.000018475 0.000009800 -0.000033635 24 1 0.000003408 -0.000002952 0.000002850 25 8 0.000001424 0.000003187 -0.000010914 26 1 0.000013837 0.000016069 -0.000005217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055985 RMS 0.000014428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028826 RMS 0.000005776 Search for a saddle point. Step number 34 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02046 0.00033 0.00167 0.00279 0.00381 Eigenvalues --- 0.01018 0.01396 0.01775 0.02075 0.02134 Eigenvalues --- 0.02355 0.02981 0.03356 0.03561 0.04060 Eigenvalues --- 0.04421 0.04677 0.04888 0.05401 0.05591 Eigenvalues --- 0.05812 0.06302 0.06310 0.06591 0.06753 Eigenvalues --- 0.07218 0.07848 0.07943 0.09101 0.10864 Eigenvalues --- 0.12358 0.12419 0.12657 0.14500 0.15746 Eigenvalues --- 0.15840 0.15972 0.15986 0.16017 0.16141 Eigenvalues --- 0.16684 0.18211 0.20282 0.21999 0.23369 Eigenvalues --- 0.24939 0.25084 0.32202 0.33771 0.34803 Eigenvalues --- 0.34813 0.34816 0.34825 0.34878 0.35135 Eigenvalues --- 0.35156 0.35181 0.35185 0.35450 0.35736 Eigenvalues --- 0.35741 0.35887 0.37416 0.39779 0.40378 Eigenvalues --- 0.40839 0.43640 0.43959 0.45935 0.47075 Eigenvalues --- 1.03503 1.03559 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D67 D69 1 -0.55686 -0.42466 -0.20862 0.19491 -0.15889 D61 D77 D12 D33 D80 1 0.14872 -0.14668 0.14384 -0.13250 -0.12877 RFO step: Lambda0=1.144578464D-08 Lambda=-2.57967536D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201769 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83913 -0.00000 0.00000 0.00002 0.00002 2.83916 R2 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R3 2.06796 0.00000 0.00000 -0.00001 -0.00001 2.06794 R4 2.07781 0.00000 0.00000 0.00001 0.00001 2.07782 R5 2.63002 -0.00002 0.00000 0.00002 0.00002 2.63003 R6 2.05336 -0.00000 0.00000 -0.00001 -0.00001 2.05334 R7 4.42371 0.00001 0.00000 -0.00096 -0.00096 4.42275 R8 2.64417 0.00003 0.00000 0.00003 0.00003 2.64420 R9 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R10 2.64061 -0.00002 0.00000 -0.00004 -0.00004 2.64057 R11 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R12 2.86146 0.00000 0.00000 -0.00005 -0.00005 2.86141 R13 2.05705 -0.00000 0.00000 -0.00002 -0.00002 2.05703 R14 4.07308 0.00001 0.00000 0.00135 0.00135 4.07443 R15 2.69000 0.00002 0.00000 0.00002 0.00002 2.69002 R16 2.08352 -0.00000 0.00000 0.00000 0.00000 2.08352 R17 2.06689 -0.00000 0.00000 -0.00001 -0.00001 2.06688 R18 1.83234 0.00000 0.00000 0.00010 0.00010 1.83244 R19 2.77988 -0.00000 0.00000 0.00010 0.00010 2.77999 R20 2.64426 -0.00002 0.00000 -0.00000 -0.00000 2.64426 R21 2.04403 -0.00000 0.00000 -0.00000 -0.00000 2.04403 R22 2.65790 -0.00002 0.00000 -0.00011 -0.00011 2.65779 R23 2.27340 0.00001 0.00000 0.00001 0.00001 2.27341 R24 2.62908 0.00000 0.00000 0.00010 0.00010 2.62918 R25 2.27452 0.00000 0.00000 0.00001 0.00001 2.27453 R26 2.81223 0.00000 0.00000 -0.00014 -0.00014 2.81209 R27 2.04700 -0.00000 0.00000 -0.00003 -0.00003 2.04697 A1 1.94881 0.00000 0.00000 0.00002 0.00002 1.94883 A2 1.94839 -0.00000 0.00000 -0.00007 -0.00007 1.94832 A3 1.92089 0.00000 0.00000 -0.00002 -0.00002 1.92087 A4 1.87836 0.00000 0.00000 0.00015 0.00015 1.87851 A5 1.89197 -0.00000 0.00000 -0.00005 -0.00005 1.89193 A6 1.87272 -0.00000 0.00000 -0.00004 -0.00004 1.87268 A7 2.13760 0.00001 0.00000 0.00004 0.00004 2.13764 A8 2.01635 -0.00000 0.00000 0.00002 0.00002 2.01637 A9 1.87943 -0.00001 0.00000 -0.00025 -0.00025 1.87918 A10 2.06171 -0.00000 0.00000 -0.00012 -0.00012 2.06160 A11 1.73907 -0.00000 0.00000 -0.00001 -0.00001 1.73906 A12 1.41387 0.00000 0.00000 0.00043 0.00043 1.41430 A13 2.15115 0.00000 0.00000 -0.00012 -0.00012 2.15104 A14 2.05900 -0.00000 0.00000 0.00005 0.00005 2.05905 A15 2.05643 -0.00000 0.00000 0.00004 0.00004 2.05647 A16 2.13490 -0.00000 0.00000 0.00003 0.00003 2.13493 A17 2.05786 -0.00000 0.00000 -0.00001 -0.00001 2.05784 A18 2.06723 0.00000 0.00000 -0.00001 -0.00001 2.06722 A19 2.13765 0.00001 0.00000 0.00012 0.00012 2.13777 A20 2.05463 -0.00000 0.00000 0.00007 0.00007 2.05470 A21 1.77629 -0.00000 0.00000 -0.00014 -0.00014 1.77615 A22 1.98520 -0.00000 0.00000 -0.00003 -0.00003 1.98517 A23 1.82894 -0.00001 0.00000 0.00004 0.00004 1.82898 A24 1.51958 0.00000 0.00000 -0.00026 -0.00026 1.51932 A25 1.96105 -0.00001 0.00000 0.00000 0.00000 1.96106 A26 1.91464 0.00000 0.00000 -0.00002 -0.00002 1.91462 A27 1.91959 0.00001 0.00000 0.00004 0.00004 1.91963 A28 1.93650 0.00000 0.00000 -0.00002 -0.00002 1.93648 A29 1.85150 -0.00000 0.00000 -0.00002 -0.00002 1.85147 A30 1.87788 -0.00000 0.00000 0.00002 0.00002 1.87789 A31 1.88485 -0.00001 0.00000 0.00000 0.00000 1.88485 A32 1.64060 0.00000 0.00000 0.00029 0.00029 1.64089 A33 1.89062 0.00000 0.00000 0.00018 0.00018 1.89080 A34 1.58033 -0.00001 0.00000 -0.00007 -0.00006 1.58027 A35 1.88573 0.00000 0.00000 -0.00005 -0.00005 1.88568 A36 2.10074 -0.00000 0.00000 -0.00011 -0.00011 2.10063 A37 2.20738 0.00000 0.00000 -0.00001 -0.00001 2.20737 A38 1.87371 -0.00000 0.00000 -0.00003 -0.00003 1.87368 A39 2.29258 -0.00000 0.00000 -0.00003 -0.00003 2.29255 A40 2.11690 0.00001 0.00000 0.00006 0.00006 2.11696 A41 1.90529 0.00000 0.00000 0.00007 0.00007 1.90537 A42 2.12392 0.00001 0.00000 0.00000 0.00000 2.12392 A43 1.88361 -0.00001 0.00000 -0.00008 -0.00008 1.88353 A44 2.27553 0.00000 0.00000 0.00008 0.00008 2.27560 A45 1.92852 0.00000 0.00000 -0.00012 -0.00012 1.92840 A46 1.73519 -0.00000 0.00000 -0.00060 -0.00060 1.73459 A47 1.54318 -0.00000 0.00000 0.00001 0.00001 1.54319 A48 1.86028 0.00000 0.00000 0.00010 0.00010 1.86038 A49 2.20806 0.00000 0.00000 0.00018 0.00018 2.20824 A50 2.08363 -0.00000 0.00000 0.00008 0.00008 2.08371 D1 0.53266 -0.00000 0.00000 0.00700 0.00700 0.53966 D2 -3.00327 0.00000 0.00000 0.00681 0.00681 -2.99647 D3 -1.46200 0.00001 0.00000 0.00719 0.00719 -1.45481 D4 2.63623 -0.00000 0.00000 0.00716 0.00716 2.64339 D5 -0.89970 0.00001 0.00000 0.00697 0.00697 -0.89274 D6 0.64157 0.00001 0.00000 0.00735 0.00735 0.64892 D7 -1.56937 -0.00000 0.00000 0.00705 0.00705 -1.56232 D8 1.17788 0.00000 0.00000 0.00686 0.00686 1.18474 D9 2.71915 0.00000 0.00000 0.00725 0.00725 2.72640 D10 -3.04078 0.00001 0.00000 -0.00014 -0.00014 -3.04092 D11 -0.09846 0.00000 0.00000 -0.00032 -0.00032 -0.09878 D12 0.50483 0.00000 0.00000 0.00002 0.00002 0.50485 D13 -2.83604 -0.00000 0.00000 -0.00016 -0.00016 -2.83619 D14 -0.97691 -0.00000 0.00000 -0.00046 -0.00046 -0.97736 D15 1.96541 -0.00001 0.00000 -0.00063 -0.00063 1.96478 D16 1.06150 0.00000 0.00000 0.00103 0.00103 1.06253 D17 2.99014 0.00001 0.00000 0.00112 0.00112 2.99126 D18 -1.04148 0.00000 0.00000 0.00114 0.00114 -1.04034 D19 -1.18545 0.00000 0.00000 0.00111 0.00111 -1.18435 D20 0.74319 0.00001 0.00000 0.00120 0.00120 0.74439 D21 2.99476 0.00000 0.00000 0.00121 0.00121 2.99597 D22 3.05202 0.00000 0.00000 0.00118 0.00118 3.05320 D23 -1.30252 0.00001 0.00000 0.00127 0.00127 -1.30125 D24 0.94905 0.00000 0.00000 0.00128 0.00128 0.95033 D25 0.03635 0.00000 0.00000 -0.00023 -0.00023 0.03613 D26 2.94442 -0.00001 0.00000 -0.00019 -0.00019 2.94423 D27 -2.90624 0.00001 0.00000 -0.00005 -0.00005 -2.90629 D28 0.00183 0.00000 0.00000 -0.00001 -0.00001 0.00181 D29 3.07745 -0.00001 0.00000 -0.00012 -0.00012 3.07733 D30 -0.57222 -0.00000 0.00000 0.00023 0.00023 -0.57199 D31 1.04905 -0.00000 0.00000 -0.00012 -0.00012 1.04893 D32 0.17058 0.00000 0.00000 -0.00016 -0.00016 0.17042 D33 2.80410 0.00000 0.00000 0.00020 0.00020 2.80429 D34 -1.85782 0.00000 0.00000 -0.00016 -0.00016 -1.85798 D35 -3.06529 0.00001 0.00000 0.00088 0.00088 -3.06441 D36 1.05511 0.00001 0.00000 0.00092 0.00092 1.05602 D37 -1.00709 0.00000 0.00000 0.00088 0.00088 -1.00620 D38 0.56613 0.00000 0.00000 0.00052 0.00052 0.56665 D39 -1.59665 0.00000 0.00000 0.00055 0.00055 -1.59610 D40 2.62434 -0.00000 0.00000 0.00052 0.00052 2.62486 D41 -1.06299 0.00000 0.00000 0.00080 0.00080 -1.06219 D42 3.05741 0.00001 0.00000 0.00084 0.00084 3.05825 D43 0.99521 0.00000 0.00000 0.00080 0.00080 0.99602 D44 -0.98050 0.00001 0.00000 0.00101 0.00101 -0.97949 D45 0.97030 0.00001 0.00000 0.00080 0.00080 0.97110 D46 3.05659 0.00000 0.00000 0.00085 0.00085 3.05744 D47 3.06014 0.00000 0.00000 0.00093 0.00093 3.06107 D48 -1.27224 0.00000 0.00000 0.00072 0.00072 -1.27152 D49 0.81405 -0.00000 0.00000 0.00076 0.00076 0.81481 D50 1.07406 0.00001 0.00000 0.00102 0.00102 1.07508 D51 3.02486 0.00001 0.00000 0.00081 0.00081 3.02567 D52 -1.17203 0.00000 0.00000 0.00086 0.00086 -1.17118 D53 -1.28362 -0.00000 0.00000 -0.00075 -0.00075 -1.28437 D54 0.86696 -0.00000 0.00000 -0.00079 -0.00079 0.86618 D55 2.90147 -0.00000 0.00000 -0.00079 -0.00079 2.90068 D56 1.81898 0.00000 0.00000 0.00043 0.00043 1.81941 D57 -1.32503 0.00001 0.00000 0.00052 0.00052 -1.32452 D58 -0.11393 0.00000 0.00000 0.00014 0.00014 -0.11379 D59 3.02524 0.00000 0.00000 0.00023 0.00023 3.02547 D60 -2.84134 -0.00001 0.00000 0.00051 0.00051 -2.84083 D61 0.29783 -0.00000 0.00000 0.00060 0.00060 0.29843 D62 0.12836 -0.00001 0.00000 -0.00120 -0.00120 0.12716 D63 -1.74047 -0.00001 0.00000 -0.00051 -0.00051 -1.74098 D64 1.94157 -0.00000 0.00000 -0.00119 -0.00119 1.94038 D65 1.88540 0.00000 0.00000 -0.00083 -0.00083 1.88458 D66 0.01657 0.00000 0.00000 -0.00013 -0.00013 0.01644 D67 -2.58457 0.00000 0.00000 -0.00081 -0.00081 -2.58538 D68 -1.70270 0.00001 0.00000 -0.00126 -0.00126 -1.70396 D69 2.71166 0.00001 0.00000 -0.00057 -0.00057 2.71109 D70 0.11052 0.00001 0.00000 -0.00125 -0.00125 0.10927 D71 0.17121 -0.00000 0.00000 -0.00008 -0.00008 0.17113 D72 -2.96825 -0.00000 0.00000 -0.00016 -0.00016 -2.96841 D73 2.99580 -0.00001 0.00000 -0.00009 -0.00009 2.99571 D74 -0.16162 0.00000 0.00000 0.00000 0.00000 -0.16162 D75 -1.91625 -0.00001 0.00000 0.00042 0.00042 -1.91584 D76 0.08771 -0.00000 0.00000 0.00007 0.00007 0.08778 D77 2.73481 -0.00000 0.00000 0.00073 0.00073 2.73554 D78 1.20766 0.00000 0.00000 0.00052 0.00052 1.20818 D79 -3.07156 0.00001 0.00000 0.00018 0.00018 -3.07138 D80 -0.42446 0.00001 0.00000 0.00084 0.00084 -0.42362 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.012879 0.001800 NO RMS Displacement 0.002018 0.001200 NO Predicted change in Energy=-1.232609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146615 -0.063628 -0.064146 2 6 0 0.086673 0.055277 1.432358 3 6 0 1.219301 -0.039650 2.235553 4 6 0 1.169550 -0.048410 3.633891 5 6 0 -0.036086 -0.004212 4.338891 6 6 0 -0.098922 -0.095394 5.849029 7 8 0 -1.436716 -0.129494 6.334301 8 1 0 -1.810488 0.760809 6.245155 9 1 0 0.461223 0.742719 6.295598 10 1 0 0.369838 -1.023888 6.187320 11 1 0 -0.859787 0.555140 3.898953 12 1 0 2.077198 -0.312843 4.174566 13 1 0 2.163140 -0.299522 1.758904 14 1 0 -0.777449 0.583547 1.825914 15 1 0 0.955454 -0.725901 -0.384248 16 1 0 -0.787486 -0.458639 -0.475156 17 1 0 0.309424 0.925985 -0.514852 18 6 0 -1.123126 -1.777038 2.242647 19 6 0 -0.177997 -2.769294 1.707564 20 8 0 0.581474 -3.250959 2.788900 21 6 0 0.024258 -2.792774 3.978561 22 8 0 0.405309 -3.189246 5.049230 23 6 0 -1.020882 -1.789669 3.638132 24 1 0 -1.817615 -1.591435 4.344720 25 8 0 0.001647 -3.173266 0.588712 26 1 0 -1.986008 -1.476352 1.663855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502416 0.000000 3 C 2.537684 1.391754 0.000000 4 C 3.836939 2.455631 1.399250 0.000000 5 C 4.407226 2.909732 2.449752 1.397332 0.000000 6 C 5.918356 4.423136 3.846821 2.553050 1.514193 7 O 6.591767 5.136526 4.884898 3.753852 2.441131 8 H 6.657118 5.221112 5.088936 4.044028 2.714333 9 H 6.418373 4.925847 4.203659 2.865710 2.152656 10 H 6.328725 4.884102 4.160142 2.847999 2.149699 11 H 4.135441 2.688818 2.728238 2.133715 1.088532 12 H 4.664326 3.408432 2.137848 1.089073 2.142015 13 H 2.728649 2.131720 1.088834 2.136786 3.402960 14 H 2.201148 1.086582 2.131476 2.731109 2.685169 15 H 1.093294 2.159879 2.721013 4.080475 4.879757 16 H 1.094307 2.160295 3.398631 4.569743 4.893481 17 H 1.099535 2.144616 3.053695 4.347566 4.954136 18 C 3.141545 2.340419 2.916425 3.190623 2.952763 19 C 3.250378 2.850261 3.111618 3.595807 3.819646 20 O 4.299773 3.607801 3.320470 3.363950 3.650372 21 C 4.879209 3.820791 3.470720 2.993664 2.812394 22 O 5.998585 4.869315 4.301084 3.528753 3.293001 23 C 4.248426 3.081549 3.169892 2.798213 2.156095 24 H 5.062656 3.849653 4.009923 3.436474 2.386033 25 O 3.180737 3.338032 3.743570 4.516839 4.910007 26 H 3.087047 2.587564 3.558787 3.984672 3.622873 6 7 8 9 10 6 C 0.000000 7 O 1.423497 0.000000 8 H 1.954344 0.969686 0.000000 9 H 1.102552 2.089121 2.272344 0.000000 10 H 1.093745 2.021183 2.818211 1.772280 0.000000 11 H 2.192010 2.594703 2.539841 2.743020 3.040055 12 H 2.754380 4.128639 4.533670 2.867814 2.733467 13 H 4.678431 5.824270 6.086088 4.956247 4.832340 14 H 4.136039 4.611791 4.541837 4.640875 4.787691 15 H 6.353188 7.156611 7.335512 6.857219 6.604336 16 H 6.371922 6.848251 6.906241 6.988966 6.785831 17 H 6.458246 7.146602 7.086536 6.814606 6.980313 18 C 4.108882 4.422033 4.788863 5.028494 4.284463 19 C 4.930286 5.473537 5.976318 5.813165 4.838882 20 O 4.448024 5.136779 5.810461 5.316094 4.068648 21 C 3.284765 3.844088 4.596922 4.249625 2.850790 22 O 3.235096 3.795595 4.684328 4.125156 2.446484 23 C 2.934049 3.193498 3.731620 3.958757 3.003146 24 H 2.730382 2.498157 3.024029 3.800961 2.915859 25 O 6.095436 6.659221 7.124333 6.936476 6.008311 26 H 4.794145 4.891709 5.101373 5.689136 5.120203 11 12 13 14 15 11 H 0.000000 12 H 3.074937 0.000000 13 H 3.801098 2.417228 0.000000 14 H 2.074869 3.803773 3.071052 0.000000 15 H 4.825141 4.712931 2.496679 3.098777 0.000000 16 H 4.490636 5.463295 3.704394 2.526099 1.765654 17 H 4.581076 5.162399 3.179323 2.603409 1.778522 18 C 2.872587 4.014755 3.635464 2.421884 3.510835 19 C 4.039664 4.148030 3.403429 3.408062 3.136215 20 O 4.218511 3.576281 3.503361 4.180603 4.072425 21 C 3.463582 3.225375 3.964593 4.083646 4.916624 22 O 4.116313 3.440051 4.718763 5.101240 5.991112 23 C 2.364764 3.473742 3.986230 2.995922 4.606197 24 H 2.392473 4.102843 4.919542 3.486671 5.549973 25 O 5.059721 5.034708 3.781508 4.031290 2.801071 26 H 3.223508 4.916002 4.313861 2.393755 3.661981 16 17 18 19 20 16 H 0.000000 17 H 1.766910 0.000000 18 C 3.039290 4.118535 0.000000 19 C 3.236491 4.339562 1.471106 0.000000 20 O 4.508344 5.332509 2.318727 1.406444 0.000000 21 C 5.093399 5.839627 2.315514 2.280106 1.391300 22 O 6.276769 6.921223 3.493902 3.418090 2.268024 23 C 4.329579 5.137292 1.399282 2.323190 2.328971 24 H 5.057233 5.871723 2.221593 3.321188 3.306088 25 O 3.020555 4.256342 2.439276 1.203036 2.276634 26 H 2.654725 3.973286 1.081656 2.223177 3.317668 21 22 23 24 25 21 C 0.000000 22 O 1.203629 0.000000 23 C 1.488096 2.446229 0.000000 24 H 2.229301 2.826787 1.083211 0.000000 25 O 3.411211 4.478774 3.501266 4.463126 0.000000 26 H 3.336465 4.484771 2.219776 2.688613 2.825991 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 -2.926292 -1.807882 -0.231618 2 6 0 -1.436878 -1.653963 -0.108290 3 6 0 -0.804430 -1.460308 1.116246 4 6 0 0.564633 -1.198898 1.239668 5 6 0 1.403550 -1.069279 0.129734 6 6 0 2.868213 -0.706283 0.255335 7 8 0 3.494014 -0.534010 -1.011567 8 1 0 3.613999 -1.410743 -1.408095 9 1 0 3.390929 -1.471684 0.852452 10 1 0 2.973165 0.249022 0.777499 11 1 0 1.173949 -1.666234 -0.751078 12 1 0 0.936521 -0.877024 2.211355 13 1 0 -1.428899 -1.326834 1.998165 14 1 0 -0.853888 -2.069264 -0.925791 15 1 0 -3.455539 -1.245538 0.542306 16 1 0 -3.289030 -1.457229 -1.202686 17 1 0 -3.204572 -2.867839 -0.142017 18 6 0 -0.837702 0.339349 -1.178456 19 6 0 -1.653223 1.182235 -0.290412 20 8 0 -0.775813 1.820377 0.604580 21 6 0 0.535021 1.604942 0.191037 22 8 0 1.462401 2.172046 0.707837 23 6 0 0.509870 0.598180 -0.904511 24 1 0 1.330074 0.560865 -1.611066 25 8 0 -2.840330 1.371671 -0.243651 26 1 0 -1.245465 -0.026731 -2.111030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0252556 0.5809549 0.4475817 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 929.4495818890 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000043 -0.000017 0.000169 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) = -689.098869837 A.U. after 8 cycles NFock= 8 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 -0.000001955 -0.000009140 0.000006772 2 6 0.000009448 0.000028162 0.000005590 3 6 -0.000018061 0.000001839 -0.000027881 4 6 -0.000023193 0.000010489 0.000030439 5 6 0.000025306 0.000014601 -0.000011116 6 6 0.000024355 -0.000008466 -0.000004947 7 8 -0.000042628 0.000043265 -0.000004301 8 1 0.000022311 -0.000047559 0.000005093 9 1 -0.000006736 0.000000213 0.000000981 10 1 0.000001064 0.000002471 0.000004275 11 1 -0.000004623 -0.000002335 0.000001632 12 1 0.000000784 -0.000004251 -0.000001753 13 1 0.000000745 -0.000006732 0.000003722 14 1 -0.000001782 0.000002329 0.000001774 15 1 0.000001836 0.000002187 -0.000001198 16 1 -0.000001155 0.000001779 -0.000000851 17 1 -0.000000997 0.000000835 -0.000002340 18 6 -0.000004906 -0.000049846 0.000019118 19 6 0.000000645 -0.000010372 0.000038276 20 8 0.000010139 -0.000007680 -0.000019351 21 6 0.000002174 0.000012509 0.000008853 22 8 -0.000003570 -0.000009774 -0.000015008 23 6 -0.000008737 0.000013094 -0.000035690 24 1 0.000002927 -0.000004233 0.000002546 25 8 0.000005421 0.000003466 -0.000000857 26 1 0.000011189 0.000023151 -0.000003776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049846 RMS 0.000015986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051672 RMS 0.000007412 Search for a saddle point. Step number 35 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02092 0.00032 0.00168 0.00276 0.00378 Eigenvalues --- 0.00954 0.01397 0.01774 0.02071 0.02133 Eigenvalues --- 0.02350 0.02958 0.03351 0.03561 0.04054 Eigenvalues --- 0.04421 0.04677 0.04889 0.05396 0.05590 Eigenvalues --- 0.05819 0.06301 0.06310 0.06592 0.06755 Eigenvalues --- 0.07218 0.07848 0.07943 0.09099 0.10861 Eigenvalues --- 0.12349 0.12418 0.12656 0.14503 0.15746 Eigenvalues --- 0.15839 0.15972 0.15986 0.16018 0.16143 Eigenvalues --- 0.16690 0.18221 0.20282 0.22002 0.23381 Eigenvalues --- 0.24938 0.25086 0.32202 0.33771 0.34803 Eigenvalues --- 0.34813 0.34816 0.34825 0.34878 0.35135 Eigenvalues --- 0.35157 0.35181 0.35185 0.35450 0.35736 Eigenvalues --- 0.35741 0.35887 0.37416 0.39859 0.40416 Eigenvalues --- 0.40841 0.43619 0.43948 0.45965 0.47084 Eigenvalues --- 1.03502 1.03559 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D67 D69 1 -0.55255 -0.43374 -0.20713 0.19550 -0.16056 D61 D12 D77 D33 D80 1 0.14829 0.14813 -0.14561 -0.13130 -0.13020 RFO step: Lambda0=1.498896567D-08 Lambda=-5.70907681D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042573 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83916 -0.00000 0.00000 0.00000 0.00000 2.83916 R2 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R3 2.06794 0.00000 0.00000 -0.00000 -0.00000 2.06794 R4 2.07782 0.00000 0.00000 0.00001 0.00001 2.07783 R5 2.63003 -0.00002 0.00000 0.00002 0.00002 2.63005 R6 2.05334 0.00000 0.00000 0.00001 0.00001 2.05335 R7 4.42275 0.00001 0.00000 -0.00034 -0.00034 4.42241 R8 2.64420 0.00001 0.00000 -0.00002 -0.00002 2.64418 R9 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R10 2.64057 -0.00003 0.00000 -0.00000 -0.00000 2.64057 R11 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R12 2.86141 0.00000 0.00000 0.00001 0.00001 2.86142 R13 2.05703 0.00000 0.00000 0.00001 0.00001 2.05704 R14 4.07443 0.00001 0.00000 -0.00028 -0.00028 4.07414 R15 2.69002 0.00002 0.00000 0.00006 0.00006 2.69008 R16 2.08352 -0.00000 0.00000 -0.00001 -0.00001 2.08351 R17 2.06688 -0.00000 0.00000 -0.00001 -0.00001 2.06687 R18 1.83244 -0.00005 0.00000 -0.00010 -0.00010 1.83234 R19 2.77999 0.00000 0.00000 0.00001 0.00001 2.78000 R20 2.64426 -0.00003 0.00000 0.00000 0.00000 2.64426 R21 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 R22 2.65779 -0.00002 0.00000 -0.00006 -0.00006 2.65774 R23 2.27341 -0.00000 0.00000 0.00000 0.00000 2.27341 R24 2.62918 0.00000 0.00000 0.00001 0.00001 2.62918 R25 2.27453 -0.00001 0.00000 -0.00001 -0.00001 2.27452 R26 2.81209 0.00001 0.00000 0.00003 0.00003 2.81213 R27 2.04697 -0.00000 0.00000 -0.00000 -0.00000 2.04697 A1 1.94883 0.00000 0.00000 0.00002 0.00002 1.94885 A2 1.94832 -0.00000 0.00000 -0.00001 -0.00001 1.94831 A3 1.92087 0.00000 0.00000 0.00001 0.00001 1.92088 A4 1.87851 0.00000 0.00000 0.00004 0.00004 1.87855 A5 1.89193 -0.00000 0.00000 -0.00003 -0.00003 1.89190 A6 1.87268 -0.00000 0.00000 -0.00003 -0.00003 1.87265 A7 2.13764 0.00000 0.00000 0.00000 0.00000 2.13764 A8 2.01637 -0.00000 0.00000 0.00003 0.00003 2.01640 A9 1.87918 -0.00001 0.00000 -0.00012 -0.00012 1.87905 A10 2.06160 -0.00000 0.00000 -0.00003 -0.00003 2.06157 A11 1.73906 -0.00000 0.00000 -0.00005 -0.00005 1.73901 A12 1.41430 0.00001 0.00000 0.00018 0.00018 1.41449 A13 2.15104 0.00000 0.00000 -0.00005 -0.00005 2.15098 A14 2.05905 0.00000 0.00000 0.00004 0.00004 2.05909 A15 2.05647 -0.00000 0.00000 -0.00001 -0.00001 2.05646 A16 2.13493 -0.00000 0.00000 -0.00005 -0.00005 2.13488 A17 2.05784 -0.00000 0.00000 0.00000 0.00000 2.05785 A18 2.06722 0.00000 0.00000 0.00002 0.00002 2.06724 A19 2.13777 0.00000 0.00000 -0.00001 -0.00001 2.13776 A20 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05470 A21 1.77615 -0.00000 0.00000 0.00005 0.00005 1.77620 A22 1.98517 -0.00000 0.00000 -0.00006 -0.00006 1.98511 A23 1.82898 -0.00000 0.00000 0.00003 0.00003 1.82901 A24 1.51932 -0.00000 0.00000 0.00008 0.00008 1.51940 A25 1.96106 -0.00001 0.00000 -0.00009 -0.00009 1.96097 A26 1.91462 0.00000 0.00000 -0.00001 -0.00001 1.91461 A27 1.91963 0.00001 0.00000 0.00009 0.00009 1.91972 A28 1.93648 0.00000 0.00000 -0.00004 -0.00004 1.93644 A29 1.85147 0.00000 0.00000 0.00005 0.00005 1.85152 A30 1.87789 -0.00000 0.00000 0.00001 0.00001 1.87790 A31 1.88485 -0.00001 0.00000 -0.00003 -0.00003 1.88482 A32 1.64089 0.00001 0.00000 0.00017 0.00017 1.64106 A33 1.89080 0.00000 0.00000 -0.00003 -0.00003 1.89077 A34 1.58027 -0.00001 0.00000 -0.00018 -0.00018 1.58009 A35 1.88568 -0.00000 0.00000 -0.00002 -0.00002 1.88567 A36 2.10063 0.00000 0.00000 0.00004 0.00004 2.10067 A37 2.20737 0.00000 0.00000 0.00001 0.00001 2.20738 A38 1.87368 0.00002 0.00000 0.00006 0.00006 1.87374 A39 2.29255 -0.00001 0.00000 -0.00002 -0.00002 2.29253 A40 2.11696 -0.00001 0.00000 -0.00005 -0.00005 2.11691 A41 1.90537 -0.00002 0.00000 -0.00007 -0.00007 1.90530 A42 2.12392 -0.00001 0.00000 -0.00007 -0.00007 2.12384 A43 1.88353 0.00001 0.00000 0.00004 0.00004 1.88357 A44 2.27560 0.00001 0.00000 0.00003 0.00003 2.27564 A45 1.92840 0.00000 0.00000 0.00005 0.00005 1.92845 A46 1.73459 0.00001 0.00000 0.00002 0.00002 1.73462 A47 1.54319 -0.00000 0.00000 0.00013 0.00013 1.54332 A48 1.86038 -0.00000 0.00000 -0.00004 -0.00004 1.86034 A49 2.20824 0.00000 0.00000 -0.00001 -0.00001 2.20823 A50 2.08371 -0.00000 0.00000 -0.00006 -0.00006 2.08365 D1 0.53966 -0.00000 0.00000 0.00125 0.00125 0.54090 D2 -2.99647 0.00000 0.00000 0.00126 0.00126 -2.99521 D3 -1.45481 0.00000 0.00000 0.00142 0.00142 -1.45339 D4 2.64339 -0.00000 0.00000 0.00130 0.00130 2.64468 D5 -0.89274 0.00000 0.00000 0.00131 0.00131 -0.89143 D6 0.64892 0.00000 0.00000 0.00147 0.00147 0.65039 D7 -1.56232 -0.00000 0.00000 0.00126 0.00126 -1.56106 D8 1.18474 0.00000 0.00000 0.00127 0.00127 1.18602 D9 2.72640 0.00000 0.00000 0.00143 0.00143 2.72784 D10 -3.04092 0.00001 0.00000 0.00004 0.00004 -3.04089 D11 -0.09878 0.00000 0.00000 -0.00007 -0.00007 -0.09885 D12 0.50485 0.00000 0.00000 0.00001 0.00001 0.50487 D13 -2.83619 -0.00000 0.00000 -0.00009 -0.00009 -2.83628 D14 -0.97736 -0.00000 0.00000 -0.00017 -0.00017 -0.97753 D15 1.96478 -0.00001 0.00000 -0.00027 -0.00027 1.96451 D16 1.06253 0.00000 0.00000 0.00025 0.00025 1.06278 D17 2.99126 0.00000 0.00000 0.00029 0.00029 2.99155 D18 -1.04034 -0.00000 0.00000 0.00021 0.00021 -1.04013 D19 -1.18435 0.00000 0.00000 0.00033 0.00033 -1.18401 D20 0.74439 0.00000 0.00000 0.00037 0.00037 0.74476 D21 2.99597 0.00000 0.00000 0.00029 0.00029 2.99626 D22 3.05320 0.00000 0.00000 0.00033 0.00033 3.05354 D23 -1.30125 0.00000 0.00000 0.00037 0.00037 -1.30088 D24 0.95033 -0.00000 0.00000 0.00029 0.00029 0.95063 D25 0.03613 0.00000 0.00000 0.00007 0.00007 0.03620 D26 2.94423 -0.00000 0.00000 -0.00008 -0.00008 2.94415 D27 -2.90629 0.00001 0.00000 0.00017 0.00017 -2.90612 D28 0.00181 0.00000 0.00000 0.00002 0.00002 0.00183 D29 3.07733 -0.00000 0.00000 0.00001 0.00001 3.07734 D30 -0.57199 -0.00000 0.00000 -0.00018 -0.00018 -0.57217 D31 1.04893 -0.00000 0.00000 -0.00006 -0.00006 1.04886 D32 0.17042 0.00000 0.00000 0.00017 0.00017 0.17059 D33 2.80429 0.00000 0.00000 -0.00003 -0.00003 2.80426 D34 -1.85798 0.00000 0.00000 0.00009 0.00009 -1.85789 D35 -3.06441 0.00000 0.00000 0.00015 0.00015 -3.06426 D36 1.05602 0.00001 0.00000 0.00027 0.00027 1.05629 D37 -1.00620 0.00000 0.00000 0.00022 0.00022 -1.00599 D38 0.56665 -0.00000 0.00000 0.00033 0.00033 0.56698 D39 -1.59610 0.00000 0.00000 0.00045 0.00045 -1.59566 D40 2.62486 -0.00000 0.00000 0.00039 0.00039 2.62525 D41 -1.06219 -0.00000 0.00000 0.00023 0.00023 -1.06195 D42 3.05825 0.00000 0.00000 0.00035 0.00035 3.05860 D43 0.99602 0.00000 0.00000 0.00030 0.00030 0.99632 D44 -0.97949 0.00000 0.00000 0.00023 0.00023 -0.97925 D45 0.97110 0.00000 0.00000 0.00022 0.00022 0.97132 D46 3.05744 -0.00000 0.00000 0.00018 0.00018 3.05761 D47 3.06107 -0.00000 0.00000 0.00021 0.00021 3.06128 D48 -1.27152 -0.00000 0.00000 0.00019 0.00019 -1.27133 D49 0.81481 -0.00000 0.00000 0.00015 0.00015 0.81496 D50 1.07508 0.00000 0.00000 0.00025 0.00025 1.07533 D51 3.02567 0.00000 0.00000 0.00023 0.00023 3.02590 D52 -1.17118 0.00000 0.00000 0.00019 0.00019 -1.17099 D53 -1.28437 0.00000 0.00000 -0.00051 -0.00051 -1.28489 D54 0.86618 -0.00000 0.00000 -0.00062 -0.00062 0.86556 D55 2.90068 -0.00000 0.00000 -0.00060 -0.00060 2.90008 D56 1.81941 0.00000 0.00000 0.00012 0.00012 1.81953 D57 -1.32452 0.00001 0.00000 0.00025 0.00025 -1.32427 D58 -0.11379 -0.00000 0.00000 0.00008 0.00008 -0.11370 D59 3.02547 0.00000 0.00000 0.00022 0.00022 3.02569 D60 -2.84083 -0.00001 0.00000 0.00001 0.00001 -2.84082 D61 0.29843 -0.00000 0.00000 0.00014 0.00014 0.29857 D62 0.12716 -0.00000 0.00000 -0.00033 -0.00033 0.12683 D63 -1.74098 -0.00001 0.00000 -0.00036 -0.00036 -1.74134 D64 1.94038 -0.00001 0.00000 -0.00011 -0.00011 1.94027 D65 1.88458 0.00000 0.00000 -0.00016 -0.00016 1.88442 D66 0.01644 -0.00000 0.00000 -0.00018 -0.00018 0.01626 D67 -2.58538 0.00000 0.00000 0.00006 0.00006 -2.58532 D68 -1.70396 0.00001 0.00000 -0.00006 -0.00006 -1.70402 D69 2.71109 0.00000 0.00000 -0.00009 -0.00009 2.71100 D70 0.10927 0.00001 0.00000 0.00015 0.00015 0.10942 D71 0.17113 -0.00000 0.00000 0.00005 0.00005 0.17118 D72 -2.96841 -0.00000 0.00000 -0.00007 -0.00007 -2.96848 D73 2.99571 -0.00001 0.00000 -0.00023 -0.00023 2.99547 D74 -0.16162 -0.00000 0.00000 -0.00016 -0.00016 -0.16178 D75 -1.91584 -0.00000 0.00000 0.00017 0.00017 -1.91567 D76 0.08778 0.00000 0.00000 0.00022 0.00022 0.08800 D77 2.73554 -0.00000 0.00000 0.00001 0.00001 2.73555 D78 1.20818 0.00000 0.00000 0.00025 0.00025 1.20843 D79 -3.07138 0.00001 0.00000 0.00030 0.00030 -3.07108 D80 -0.42362 0.00000 0.00000 0.00009 0.00009 -0.42353 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002448 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-2.105084D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146330 -0.063596 -0.064110 2 6 0 0.086550 0.055342 1.432399 3 6 0 1.219263 -0.039623 2.235484 4 6 0 1.169578 -0.048390 3.633813 5 6 0 -0.036062 -0.004248 4.338806 6 6 0 -0.098884 -0.095420 5.848949 7 8 0 -1.436742 -0.129777 6.334110 8 1 0 -1.810482 0.760519 6.245343 9 1 0 0.460986 0.742885 6.295493 10 1 0 0.370105 -1.023755 6.187348 11 1 0 -0.859732 0.555216 3.898941 12 1 0 2.077224 -0.312922 4.174447 13 1 0 2.163052 -0.299609 1.758792 14 1 0 -0.777502 0.583649 1.826066 15 1 0 0.954308 -0.726901 -0.384256 16 1 0 -0.788305 -0.457343 -0.475118 17 1 0 0.310428 0.925816 -0.514798 18 6 0 -1.122868 -1.777058 2.242546 19 6 0 -0.177584 -2.769320 1.707736 20 8 0 0.581690 -3.250936 2.789193 21 6 0 0.024148 -2.792749 3.978704 22 8 0 0.404855 -3.189391 5.049425 23 6 0 -1.020838 -1.789536 3.638049 24 1 0 -1.817713 -1.591325 4.344483 25 8 0 0.002389 -3.173257 0.588923 26 1 0 -1.985650 -1.476413 1.663581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502418 0.000000 3 C 2.537694 1.391763 0.000000 4 C 3.836913 2.455592 1.399239 0.000000 5 C 4.407092 2.909602 2.449706 1.397330 0.000000 6 C 5.918227 4.423011 3.846785 2.553043 1.514196 7 O 6.591488 5.136288 4.884796 3.753815 2.441086 8 H 6.657138 5.221153 5.089063 4.044154 2.714465 9 H 6.418253 4.925708 4.203686 2.865791 2.152647 10 H 6.328721 4.884096 4.160146 2.847988 2.149762 11 H 4.135319 2.688709 2.728213 2.133713 1.088537 12 H 4.664320 3.408405 2.137841 1.089074 2.142025 13 H 2.728707 2.131756 1.088836 2.136775 3.402912 14 H 2.201173 1.086586 2.131470 2.731033 2.684998 15 H 1.093296 2.159894 2.721321 4.080637 4.879587 16 H 1.094307 2.160287 3.398850 4.569887 4.893365 17 H 1.099538 2.144627 3.053212 4.347205 4.954043 18 C 3.141254 2.340239 2.916214 3.190490 2.952678 19 C 3.250431 2.850315 3.111422 3.595565 3.819448 20 O 4.300002 3.607981 3.320486 3.363823 3.650192 21 C 4.879299 3.820888 3.470853 2.993738 2.812301 22 O 5.998806 4.869547 4.301460 3.529114 3.293102 23 C 4.248192 3.081359 3.169770 2.798130 2.155944 24 H 5.062323 3.849411 4.009848 3.436511 2.386027 25 O 3.180749 3.338021 3.743208 4.516468 4.909757 26 H 3.086472 2.587224 3.558498 3.984536 3.622843 6 7 8 9 10 6 C 0.000000 7 O 1.423526 0.000000 8 H 1.954310 0.969633 0.000000 9 H 1.102547 2.089115 2.272090 0.000000 10 H 1.093742 2.021245 2.818148 1.772279 0.000000 11 H 2.191973 2.594649 2.540015 2.742804 3.040140 12 H 2.754398 4.128637 4.533778 2.868064 2.733370 13 H 4.678400 5.824164 6.086213 4.956357 4.832303 14 H 4.135848 4.611510 4.541843 4.640580 4.787643 15 H 6.353017 7.156124 7.335398 6.857309 6.604195 16 H 6.371821 6.847872 6.905985 6.988737 6.786103 17 H 6.458152 7.146637 7.086966 6.814411 6.980197 18 C 4.108843 4.421871 4.788997 5.028427 4.284611 19 C 4.930069 5.473208 5.976287 5.812992 4.838790 20 O 4.447760 5.136354 5.810270 5.315949 4.068484 21 C 3.284591 3.843638 4.596655 4.249593 2.850813 22 O 3.235065 3.795145 4.683986 4.125364 2.446641 23 C 2.933957 3.193198 3.731528 3.958657 3.003343 24 H 2.730480 2.497974 3.023986 3.800979 2.916305 25 O 6.095179 6.658906 7.124337 6.936239 6.008156 26 H 4.794198 4.891683 5.101675 5.689105 5.120444 11 12 13 14 15 11 H 0.000000 12 H 3.074943 0.000000 13 H 3.801077 2.417215 0.000000 14 H 2.074700 3.803708 3.071080 0.000000 15 H 4.824971 4.713182 2.497257 3.098747 0.000000 16 H 4.490298 5.463567 3.704827 2.525714 1.765678 17 H 4.581235 5.161885 3.178536 2.603904 1.778510 18 C 2.872697 4.014538 3.635126 2.421915 3.509641 19 C 4.039709 4.147615 3.403036 3.408271 3.135138 20 O 4.218535 3.575958 3.503250 4.180797 4.071902 21 C 3.463593 3.225364 3.964677 4.083694 4.916132 22 O 4.116415 3.440418 4.719148 5.101357 5.990880 23 C 2.364716 3.473629 3.986056 2.995747 4.605360 24 H 2.392462 4.102896 4.919432 3.486398 5.549081 25 O 5.059742 5.034127 3.780861 4.031513 2.799622 26 H 3.223669 4.915801 4.313427 2.393716 3.660432 16 17 18 19 20 16 H 0.000000 17 H 1.766895 0.000000 18 C 3.039618 4.118593 0.000000 19 C 3.237757 4.339568 1.471112 0.000000 20 O 4.509632 5.332467 2.318762 1.406414 0.000000 21 C 5.094186 5.839627 2.315496 2.280031 1.391303 22 O 6.277602 6.921302 3.493879 3.417979 2.267974 23 C 4.329775 5.137270 1.399284 2.323180 2.329022 24 H 5.057089 5.871763 2.221586 3.321164 3.306111 25 O 3.022179 4.256229 2.439271 1.203036 2.276579 26 H 2.654462 3.973413 1.081657 2.223210 3.317706 21 22 23 24 25 21 C 0.000000 22 O 1.203622 0.000000 23 C 1.488113 2.446258 0.000000 24 H 2.229275 2.826759 1.083210 0.000000 25 O 3.411140 4.478651 3.501264 4.463128 0.000000 26 H 3.336439 4.484724 2.219782 2.688614 2.826034 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 -2.926406 -1.807649 -0.231905 2 6 0 -1.436991 -1.653903 -0.108357 3 6 0 -0.804709 -1.460171 1.116262 4 6 0 0.564357 -1.198883 1.239790 5 6 0 1.403325 -1.069406 0.129880 6 6 0 2.868023 -0.706553 0.255531 7 8 0 3.493756 -0.534237 -1.011431 8 1 0 3.614039 -1.410950 -1.407784 9 1 0 3.390676 -1.472128 0.852473 10 1 0 2.973150 0.248650 0.777839 11 1 0 1.173796 -1.666528 -0.750844 12 1 0 0.936169 -0.876854 2.211457 13 1 0 -1.429265 -1.326438 1.998083 14 1 0 -0.853894 -2.069366 -0.925705 15 1 0 -3.455764 -1.244134 0.541093 16 1 0 -3.288764 -1.458280 -1.203576 17 1 0 -3.204968 -2.867418 -0.140924 18 6 0 -0.837762 0.339282 -1.178337 19 6 0 -1.652997 1.182390 -0.290232 20 8 0 -0.775418 1.820519 0.604557 21 6 0 0.535308 1.604893 0.190760 22 8 0 1.462779 2.172148 0.707214 23 6 0 0.509894 0.597868 -0.904564 24 1 0 1.329991 0.560400 -1.611234 25 8 0 -2.840081 1.371908 -0.243219 26 1 0 -1.245704 -0.026848 -2.110814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0252649 0.5810040 0.4475967 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 929.4628575135 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000032 -0.000001 0.000052 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) = -689.098869842 A.U. after 7 cycles NFock= 7 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 -0.000002204 -0.000002831 0.000002267 2 6 0.000001193 0.000008288 0.000003223 3 6 -0.000007022 0.000003599 -0.000015132 4 6 -0.000006431 0.000001756 0.000011733 5 6 0.000008990 0.000006440 0.000001348 6 6 0.000003476 0.000000652 -0.000005131 7 8 -0.000008632 -0.000001336 0.000005043 8 1 0.000000927 -0.000004532 -0.000000412 9 1 -0.000003408 -0.000000604 0.000001594 10 1 -0.000002621 -0.000000339 0.000000588 11 1 -0.000002431 -0.000003505 0.000002428 12 1 0.000000258 -0.000000259 -0.000001123 13 1 -0.000000663 -0.000001642 0.000001014 14 1 0.000001625 0.000004295 -0.000002235 15 1 0.000000584 0.000001988 0.000000852 16 1 0.000000091 0.000000358 -0.000000493 17 1 -0.000001072 0.000001039 -0.000000525 18 6 0.000002067 -0.000027683 -0.000000995 19 6 0.000011231 -0.000007198 0.000012595 20 8 -0.000010040 0.000006768 -0.000017233 21 6 0.000001239 0.000002573 0.000017497 22 8 -0.000002640 0.000000045 0.000000541 23 6 0.000005232 0.000004495 -0.000006645 24 1 0.000002301 -0.000004664 0.000002709 25 8 -0.000001204 0.000000199 -0.000010945 26 1 0.000009152 0.000012096 -0.000002561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027683 RMS 0.000006505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012213 RMS 0.000003073 Search for a saddle point. Step number 36 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02100 0.00023 0.00169 0.00268 0.00383 Eigenvalues --- 0.00905 0.01399 0.01775 0.02066 0.02131 Eigenvalues --- 0.02346 0.02938 0.03336 0.03560 0.04047 Eigenvalues --- 0.04421 0.04662 0.04884 0.05392 0.05586 Eigenvalues --- 0.05823 0.06301 0.06310 0.06594 0.06757 Eigenvalues --- 0.07219 0.07848 0.07942 0.09090 0.10858 Eigenvalues --- 0.12335 0.12414 0.12655 0.14506 0.15746 Eigenvalues --- 0.15838 0.15971 0.15986 0.16018 0.16145 Eigenvalues --- 0.16695 0.18230 0.20282 0.22004 0.23402 Eigenvalues --- 0.24937 0.25095 0.32203 0.33771 0.34803 Eigenvalues --- 0.34813 0.34816 0.34825 0.34878 0.35135 Eigenvalues --- 0.35157 0.35181 0.35185 0.35451 0.35736 Eigenvalues --- 0.35741 0.35887 0.37418 0.39910 0.40458 Eigenvalues --- 0.40843 0.43610 0.43928 0.45992 0.47097 Eigenvalues --- 1.03502 1.03561 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D67 D69 1 -0.55271 -0.43413 -0.20630 0.19953 -0.15807 D12 D77 D61 D80 D33 1 0.15168 -0.14817 0.14380 -0.13508 -0.13004 RFO step: Lambda0=9.617310160D-10 Lambda=-2.54484103D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071767 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83916 -0.00000 0.00000 0.00001 0.00001 2.83917 R2 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R3 2.06794 0.00000 0.00000 -0.00000 -0.00000 2.06794 R4 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 R5 2.63005 -0.00001 0.00000 0.00001 0.00001 2.63006 R6 2.05335 -0.00000 0.00000 -0.00000 -0.00000 2.05335 R7 4.42241 0.00000 0.00000 -0.00075 -0.00075 4.42166 R8 2.64418 0.00001 0.00000 0.00003 0.00003 2.64421 R9 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R10 2.64057 -0.00000 0.00000 0.00000 0.00000 2.64057 R11 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R12 2.86142 0.00000 0.00000 -0.00001 -0.00001 2.86141 R13 2.05704 -0.00000 0.00000 -0.00001 -0.00001 2.05703 R14 4.07414 0.00000 0.00000 0.00032 0.00032 4.07446 R15 2.69008 0.00001 0.00000 0.00005 0.00005 2.69012 R16 2.08351 -0.00000 0.00000 -0.00000 -0.00000 2.08351 R17 2.06687 -0.00000 0.00000 -0.00001 -0.00001 2.06686 R18 1.83234 -0.00000 0.00000 0.00002 0.00002 1.83236 R19 2.78000 -0.00000 0.00000 0.00004 0.00004 2.78004 R20 2.64426 0.00000 0.00000 0.00005 0.00005 2.64431 R21 2.04403 -0.00000 0.00000 -0.00001 -0.00001 2.04402 R22 2.65774 -0.00001 0.00000 -0.00011 -0.00011 2.65763 R23 2.27341 0.00001 0.00000 0.00002 0.00002 2.27343 R24 2.62918 0.00001 0.00000 0.00012 0.00012 2.62930 R25 2.27452 -0.00000 0.00000 -0.00000 -0.00000 2.27451 R26 2.81213 -0.00000 0.00000 -0.00008 -0.00008 2.81205 R27 2.04697 -0.00000 0.00000 -0.00001 -0.00001 2.04696 A1 1.94885 -0.00000 0.00000 -0.00001 -0.00001 1.94884 A2 1.94831 0.00000 0.00000 -0.00001 -0.00001 1.94830 A3 1.92088 0.00000 0.00000 0.00001 0.00001 1.92089 A4 1.87855 0.00000 0.00000 0.00005 0.00005 1.87860 A5 1.89190 -0.00000 0.00000 -0.00002 -0.00002 1.89188 A6 1.87265 -0.00000 0.00000 -0.00002 -0.00002 1.87263 A7 2.13764 0.00000 0.00000 -0.00001 -0.00001 2.13763 A8 2.01640 -0.00000 0.00000 -0.00002 -0.00002 2.01638 A9 1.87905 -0.00000 0.00000 -0.00019 -0.00019 1.87887 A10 2.06157 -0.00000 0.00000 -0.00004 -0.00004 2.06153 A11 1.73901 -0.00000 0.00000 -0.00002 -0.00002 1.73899 A12 1.41449 0.00000 0.00000 0.00043 0.00043 1.41492 A13 2.15098 0.00000 0.00000 -0.00003 -0.00003 2.15095 A14 2.05909 -0.00000 0.00000 0.00001 0.00001 2.05910 A15 2.05646 -0.00000 0.00000 -0.00002 -0.00002 2.05644 A16 2.13488 -0.00000 0.00000 0.00001 0.00001 2.13488 A17 2.05785 -0.00000 0.00000 -0.00004 -0.00004 2.05781 A18 2.06724 0.00000 0.00000 0.00001 0.00001 2.06725 A19 2.13776 0.00000 0.00000 0.00011 0.00011 2.13787 A20 2.05470 -0.00000 0.00000 0.00004 0.00004 2.05474 A21 1.77620 -0.00000 0.00000 -0.00004 -0.00004 1.77616 A22 1.98511 -0.00000 0.00000 -0.00007 -0.00007 1.98503 A23 1.82901 -0.00000 0.00000 -0.00001 -0.00001 1.82900 A24 1.51940 0.00000 0.00000 -0.00013 -0.00013 1.51927 A25 1.96097 0.00000 0.00000 0.00002 0.00002 1.96099 A26 1.91461 0.00000 0.00000 0.00003 0.00003 1.91464 A27 1.91972 0.00000 0.00000 0.00002 0.00002 1.91974 A28 1.93644 -0.00000 0.00000 -0.00004 -0.00004 1.93641 A29 1.85152 -0.00000 0.00000 -0.00005 -0.00005 1.85147 A30 1.87790 0.00000 0.00000 0.00001 0.00001 1.87792 A31 1.88482 -0.00000 0.00000 -0.00003 -0.00003 1.88479 A32 1.64106 0.00000 0.00000 0.00034 0.00034 1.64140 A33 1.89077 0.00000 0.00000 0.00009 0.00009 1.89087 A34 1.58009 -0.00001 0.00000 -0.00030 -0.00030 1.57979 A35 1.88567 0.00000 0.00000 0.00000 0.00000 1.88567 A36 2.10067 -0.00000 0.00000 -0.00001 -0.00001 2.10066 A37 2.20738 0.00000 0.00000 -0.00003 -0.00003 2.20735 A38 1.87374 -0.00000 0.00000 -0.00004 -0.00004 1.87370 A39 2.29253 -0.00000 0.00000 -0.00005 -0.00005 2.29248 A40 2.11691 0.00001 0.00000 0.00010 0.00010 2.11701 A41 1.90530 0.00001 0.00000 0.00008 0.00008 1.90539 A42 2.12384 0.00001 0.00000 0.00003 0.00003 2.12388 A43 1.88357 -0.00001 0.00000 -0.00007 -0.00007 1.88350 A44 2.27564 -0.00000 0.00000 0.00004 0.00004 2.27568 A45 1.92845 0.00000 0.00000 -0.00001 -0.00001 1.92844 A46 1.73462 0.00000 0.00000 -0.00009 -0.00009 1.73452 A47 1.54332 -0.00000 0.00000 0.00005 0.00005 1.54337 A48 1.86034 0.00000 0.00000 0.00003 0.00003 1.86037 A49 2.20823 0.00000 0.00000 0.00007 0.00007 2.20830 A50 2.08365 -0.00000 0.00000 -0.00009 -0.00009 2.08356 D1 0.54090 -0.00000 0.00000 0.00235 0.00235 0.54326 D2 -2.99521 -0.00000 0.00000 0.00214 0.00214 -2.99307 D3 -1.45339 0.00000 0.00000 0.00254 0.00254 -1.45085 D4 2.64468 -0.00000 0.00000 0.00241 0.00241 2.64709 D5 -0.89143 -0.00000 0.00000 0.00219 0.00219 -0.88924 D6 0.65039 0.00000 0.00000 0.00260 0.00260 0.65299 D7 -1.56106 -0.00000 0.00000 0.00238 0.00238 -1.55868 D8 1.18602 -0.00000 0.00000 0.00216 0.00216 1.18818 D9 2.72784 0.00000 0.00000 0.00257 0.00257 2.73040 D10 -3.04089 0.00000 0.00000 0.00004 0.00004 -3.04085 D11 -0.09885 0.00000 0.00000 -0.00020 -0.00020 -0.09905 D12 0.50487 0.00000 0.00000 0.00025 0.00025 0.50512 D13 -2.83628 0.00000 0.00000 0.00002 0.00002 -2.83626 D14 -0.97753 -0.00000 0.00000 -0.00023 -0.00023 -0.97775 D15 1.96451 -0.00000 0.00000 -0.00046 -0.00046 1.96405 D16 1.06278 -0.00000 0.00000 0.00031 0.00031 1.06309 D17 2.99155 0.00000 0.00000 0.00047 0.00047 2.99202 D18 -1.04013 0.00000 0.00000 0.00033 0.00033 -1.03980 D19 -1.18401 -0.00000 0.00000 0.00043 0.00043 -1.18359 D20 0.74476 0.00000 0.00000 0.00058 0.00058 0.74534 D21 2.99626 -0.00000 0.00000 0.00044 0.00044 2.99671 D22 3.05354 -0.00000 0.00000 0.00042 0.00042 3.05396 D23 -1.30088 0.00000 0.00000 0.00057 0.00057 -1.30030 D24 0.95063 -0.00000 0.00000 0.00044 0.00044 0.95107 D25 0.03620 0.00000 0.00000 -0.00003 -0.00003 0.03617 D26 2.94415 -0.00000 0.00000 -0.00013 -0.00013 2.94402 D27 -2.90612 0.00000 0.00000 0.00020 0.00020 -2.90592 D28 0.00183 0.00000 0.00000 0.00010 0.00010 0.00193 D29 3.07734 -0.00000 0.00000 -0.00015 -0.00015 3.07719 D30 -0.57217 0.00000 0.00000 0.00000 0.00000 -0.57217 D31 1.04886 -0.00000 0.00000 -0.00016 -0.00016 1.04870 D32 0.17059 -0.00000 0.00000 -0.00004 -0.00004 0.17055 D33 2.80426 0.00000 0.00000 0.00011 0.00011 2.80437 D34 -1.85789 0.00000 0.00000 -0.00006 -0.00006 -1.85794 D35 -3.06426 0.00000 0.00000 0.00013 0.00013 -3.06413 D36 1.05629 0.00000 0.00000 0.00014 0.00014 1.05643 D37 -1.00599 0.00000 0.00000 0.00009 0.00009 -1.00590 D38 0.56698 -0.00000 0.00000 -0.00004 -0.00004 0.56693 D39 -1.59566 -0.00000 0.00000 -0.00003 -0.00003 -1.59569 D40 2.62525 -0.00000 0.00000 -0.00008 -0.00008 2.62517 D41 -1.06195 0.00000 0.00000 0.00014 0.00014 -1.06182 D42 3.05860 0.00000 0.00000 0.00015 0.00015 3.05875 D43 0.99632 -0.00000 0.00000 0.00010 0.00010 0.99642 D44 -0.97925 0.00000 0.00000 0.00055 0.00055 -0.97870 D45 0.97132 0.00000 0.00000 0.00054 0.00054 0.97186 D46 3.05761 0.00000 0.00000 0.00045 0.00045 3.05806 D47 3.06128 -0.00000 0.00000 0.00045 0.00045 3.06172 D48 -1.27133 0.00000 0.00000 0.00044 0.00044 -1.27090 D49 0.81496 -0.00000 0.00000 0.00035 0.00035 0.81531 D50 1.07533 0.00000 0.00000 0.00056 0.00056 1.07589 D51 3.02590 0.00000 0.00000 0.00055 0.00055 3.02646 D52 -1.17099 -0.00000 0.00000 0.00046 0.00046 -1.17053 D53 -1.28489 -0.00000 0.00000 -0.00001 -0.00001 -1.28489 D54 0.86556 0.00000 0.00000 0.00001 0.00001 0.86557 D55 2.90008 -0.00000 0.00000 -0.00002 -0.00002 2.90006 D56 1.81953 0.00000 0.00000 0.00031 0.00031 1.81984 D57 -1.32427 0.00000 0.00000 0.00032 0.00032 -1.32395 D58 -0.11370 0.00000 0.00000 0.00008 0.00008 -0.11362 D59 3.02569 -0.00000 0.00000 0.00009 0.00009 3.02578 D60 -2.84082 -0.00000 0.00000 0.00016 0.00016 -2.84066 D61 0.29857 -0.00000 0.00000 0.00017 0.00017 0.29874 D62 0.12683 -0.00000 0.00000 -0.00060 -0.00060 0.12622 D63 -1.74134 -0.00001 0.00000 -0.00051 -0.00051 -1.74185 D64 1.94027 -0.00000 0.00000 -0.00050 -0.00050 1.93976 D65 1.88442 0.00000 0.00000 -0.00018 -0.00018 1.88424 D66 0.01626 -0.00000 0.00000 -0.00008 -0.00008 0.01617 D67 -2.58532 0.00000 0.00000 -0.00008 -0.00008 -2.58540 D68 -1.70402 0.00001 0.00000 -0.00026 -0.00026 -1.70428 D69 2.71100 0.00000 0.00000 -0.00017 -0.00017 2.71083 D70 0.10942 0.00001 0.00000 -0.00016 -0.00016 0.10926 D71 0.17118 -0.00000 0.00000 -0.00004 -0.00004 0.17114 D72 -2.96848 0.00000 0.00000 -0.00005 -0.00005 -2.96853 D73 2.99547 -0.00000 0.00000 -0.00011 -0.00011 2.99536 D74 -0.16178 0.00000 0.00000 -0.00001 -0.00001 -0.16179 D75 -1.91567 -0.00000 0.00000 0.00009 0.00009 -1.91559 D76 0.08800 -0.00000 0.00000 0.00005 0.00005 0.08805 D77 2.73555 -0.00000 0.00000 0.00010 0.00010 2.73566 D78 1.20843 -0.00000 0.00000 0.00020 0.00020 1.20863 D79 -3.07108 0.00000 0.00000 0.00016 0.00016 -3.07092 D80 -0.42353 0.00000 0.00000 0.00022 0.00022 -0.42331 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004141 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-1.224348D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145880 -0.063588 -0.064099 2 6 0 0.086282 0.055400 1.432421 3 6 0 1.219126 -0.039436 2.235350 4 6 0 1.169596 -0.048196 3.633702 5 6 0 -0.035965 -0.004145 4.338834 6 6 0 -0.098784 -0.095488 5.848963 7 8 0 -1.436654 -0.130068 6.334150 8 1 0 -1.810486 0.760211 6.245482 9 1 0 0.460960 0.742834 6.295628 10 1 0 0.370278 -1.023809 6.187285 11 1 0 -0.859751 0.555237 3.899097 12 1 0 2.077318 -0.312752 4.174198 13 1 0 2.162839 -0.299538 1.758570 14 1 0 -0.777666 0.583830 1.826152 15 1 0 0.952381 -0.728696 -0.384226 16 1 0 -0.789640 -0.455152 -0.475176 17 1 0 0.312260 0.925472 -0.514727 18 6 0 -1.122360 -1.777130 2.242279 19 6 0 -0.176847 -2.769428 1.707885 20 8 0 0.581909 -3.250964 2.789666 21 6 0 0.023924 -2.792702 3.979013 22 8 0 0.404118 -3.189385 5.049898 23 6 0 -1.020842 -1.789490 3.637848 24 1 0 -1.817909 -1.591183 4.344030 25 8 0 0.003551 -3.173358 0.589125 26 1 0 -1.984972 -1.476616 1.663002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502425 0.000000 3 C 2.537696 1.391770 0.000000 4 C 3.836920 2.455594 1.399256 0.000000 5 C 4.407087 2.909593 2.449724 1.397330 0.000000 6 C 5.918207 4.422993 3.846847 2.553118 1.514192 7 O 6.591390 5.136213 4.884828 3.753887 2.441121 8 H 6.657088 5.221116 5.089120 4.044232 2.714493 9 H 6.418389 4.925824 4.203882 2.865964 2.152662 10 H 6.328679 4.884064 4.160207 2.848073 2.149772 11 H 4.135355 2.688737 2.728263 2.133733 1.088531 12 H 4.664300 3.408388 2.137833 1.089076 2.142034 13 H 2.728720 2.131770 1.088837 2.136779 3.402905 14 H 2.201167 1.086586 2.131450 2.731029 2.685033 15 H 1.093294 2.159893 2.721840 4.080932 4.879457 16 H 1.094306 2.160284 3.399251 4.570240 4.893478 17 H 1.099540 2.144639 3.052274 4.346553 4.954040 18 C 3.140707 2.339840 2.915850 3.190350 2.952841 19 C 3.250484 2.850398 3.111240 3.595383 3.819494 20 O 4.300402 3.608296 3.320726 3.363851 3.650140 21 C 4.879517 3.821087 3.471216 2.994013 2.812313 22 O 5.999188 4.869887 4.302104 3.529679 3.293181 23 C 4.247868 3.081112 3.169723 2.798238 2.156112 24 H 5.061780 3.848980 4.009742 3.436650 2.386219 25 O 3.180822 3.338093 3.742879 4.516164 4.909765 26 H 3.085458 2.586567 3.557992 3.984387 3.623103 6 7 8 9 10 6 C 0.000000 7 O 1.423551 0.000000 8 H 1.954322 0.969644 0.000000 9 H 1.102546 2.089110 2.272066 0.000000 10 H 1.093737 2.021224 2.818129 1.772284 0.000000 11 H 2.191915 2.594599 2.539968 2.742778 3.040093 12 H 2.754535 4.128773 4.533927 2.868334 2.733516 13 H 4.678450 5.824174 6.086277 4.956595 4.832325 14 H 4.135863 4.611503 4.541839 4.640656 4.787667 15 H 6.352838 7.155587 7.335074 6.857649 6.603840 16 H 6.371920 6.847717 6.905540 6.988774 6.786543 17 H 6.458163 7.147026 7.087580 6.814427 6.979974 18 C 4.108989 4.422103 4.789285 5.028594 4.284686 19 C 4.929967 5.473177 5.976363 5.812931 4.838549 20 O 4.447434 5.135947 5.809970 5.315714 4.068024 21 C 3.284316 3.843120 4.596208 4.249437 2.850510 22 O 3.234751 3.794360 4.683290 4.125218 2.446327 23 C 2.934086 3.193216 3.731524 3.958813 3.003517 24 H 2.730809 2.498157 3.024009 3.801265 2.916791 25 O 6.095051 6.658912 7.124470 6.936134 6.007865 26 H 4.794527 4.892184 5.102251 5.689443 5.120681 11 12 13 14 15 11 H 0.000000 12 H 3.074974 0.000000 13 H 3.801125 2.417178 0.000000 14 H 2.074766 3.803697 3.071070 0.000000 15 H 4.824848 4.713568 2.498191 3.098638 0.000000 16 H 4.489996 5.464102 3.705532 2.525022 1.765711 17 H 4.581760 5.160877 3.176975 2.604683 1.778498 18 C 2.872968 4.014306 3.634527 2.422004 3.507463 19 C 4.039946 4.147194 3.402507 3.408710 3.133157 20 O 4.218577 3.575789 3.503343 4.181201 4.070955 21 C 3.463519 3.225628 3.964996 4.083910 4.915283 22 O 4.116298 3.441143 4.719869 5.101598 5.990433 23 C 2.364730 3.473762 3.985908 2.995667 4.603908 24 H 2.392311 4.103173 4.919279 3.486043 5.547503 25 O 5.060002 5.033520 3.780075 4.031996 2.797153 26 H 3.224076 4.915576 4.312653 2.393667 3.657672 16 17 18 19 20 16 H 0.000000 17 H 1.766882 0.000000 18 C 3.040212 4.118650 0.000000 19 C 3.239929 4.339530 1.471132 0.000000 20 O 4.511863 5.332387 2.318697 1.406357 0.000000 21 C 5.095667 5.839662 2.315512 2.280104 1.391366 22 O 6.279135 6.921383 3.493899 3.418031 2.268050 23 C 4.330228 5.137320 1.399311 2.323222 2.328976 24 H 5.056940 5.871856 2.221648 3.321236 3.306063 25 O 3.024985 4.256078 2.439272 1.203049 2.276599 26 H 2.654055 3.973638 1.081651 2.223217 3.317614 21 22 23 24 25 21 C 0.000000 22 O 1.203620 0.000000 23 C 1.488073 2.446243 0.000000 24 H 2.229178 2.826643 1.083206 0.000000 25 O 3.411254 4.478751 3.501311 4.463217 0.000000 26 H 3.336413 4.484685 2.219787 2.688670 2.826016 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 -2.926598 -1.807342 -0.232366 2 6 0 -1.437174 -1.653810 -0.108579 3 6 0 -0.805076 -1.460170 1.116158 4 6 0 0.564018 -1.199035 1.239883 5 6 0 1.403169 -1.069674 0.130098 6 6 0 2.867857 -0.706810 0.255785 7 8 0 3.493661 -0.534490 -1.011170 8 1 0 3.613967 -1.411225 -1.407493 9 1 0 3.390527 -1.472367 0.852733 10 1 0 2.972988 0.248410 0.778052 11 1 0 1.173738 -1.666762 -0.750667 12 1 0 0.935671 -0.876942 2.211591 13 1 0 -1.429760 -1.326161 1.997848 14 1 0 -0.854011 -2.069549 -0.925739 15 1 0 -3.456067 -1.241844 0.539105 16 1 0 -3.288430 -1.460169 -1.205019 17 1 0 -3.205566 -2.866799 -0.139000 18 6 0 -0.838056 0.339227 -1.178023 19 6 0 -1.652866 1.182634 -0.289778 20 8 0 -0.774866 1.820763 0.604507 21 6 0 0.535762 1.604851 0.190340 22 8 0 1.463486 2.172148 0.706289 23 6 0 0.509762 0.597604 -0.904712 24 1 0 1.329685 0.559826 -1.611560 25 8 0 -2.839928 1.372282 -0.242420 26 1 0 -1.246342 -0.026898 -2.110345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0252858 0.5810272 0.4475806 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 929.4631883468 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000009 0.000067 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) = -689.098869816 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000297 0.000002271 -0.000001846 2 6 -0.000010239 -0.000003227 0.000000559 3 6 0.000003227 -0.000003908 0.000018787 4 6 0.000002868 -0.000002850 -0.000009423 5 6 -0.000011370 -0.000001996 -0.000000503 6 6 -0.000002177 -0.000002103 0.000005330 7 8 -0.000000967 0.000012708 -0.000008255 8 1 0.000003225 -0.000013752 0.000001349 9 1 -0.000000090 -0.000000410 -0.000001121 10 1 0.000001644 -0.000000760 0.000000583 11 1 -0.000000928 0.000000993 -0.000004648 12 1 -0.000000576 0.000003182 0.000001339 13 1 0.000001467 0.000004031 0.000001088 14 1 -0.000001075 0.000003204 0.000001730 15 1 0.000001401 0.000001740 -0.000001118 16 1 0.000001252 -0.000001306 0.000000512 17 1 -0.000001338 0.000000824 0.000000855 18 6 -0.000006239 0.000007071 -0.000000251 19 6 -0.000007598 0.000000086 0.000017366 20 8 0.000022449 -0.000014459 -0.000002597 21 6 -0.000011704 -0.000000698 -0.000009970 22 8 0.000006189 -0.000000021 -0.000014581 23 6 0.000005488 0.000006203 -0.000001734 24 1 -0.000001769 -0.000000849 -0.000001970 25 8 0.000006752 0.000001671 0.000009757 26 1 0.000000406 0.000002355 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022449 RMS 0.000006390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019466 RMS 0.000004351 Search for a saddle point. Step number 37 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02129 0.00027 0.00168 0.00258 0.00377 Eigenvalues --- 0.00875 0.01399 0.01776 0.02062 0.02130 Eigenvalues --- 0.02345 0.02921 0.03325 0.03560 0.04041 Eigenvalues --- 0.04421 0.04645 0.04880 0.05389 0.05582 Eigenvalues --- 0.05827 0.06301 0.06310 0.06596 0.06758 Eigenvalues --- 0.07219 0.07848 0.07941 0.09076 0.10856 Eigenvalues --- 0.12322 0.12412 0.12654 0.14509 0.15746 Eigenvalues --- 0.15837 0.15971 0.15986 0.16018 0.16147 Eigenvalues --- 0.16700 0.18238 0.20282 0.22008 0.23419 Eigenvalues --- 0.24936 0.25098 0.32203 0.33770 0.34803 Eigenvalues --- 0.34813 0.34816 0.34825 0.34878 0.35135 Eigenvalues --- 0.35158 0.35181 0.35186 0.35452 0.35736 Eigenvalues --- 0.35741 0.35887 0.37418 0.39962 0.40507 Eigenvalues --- 0.40849 0.43596 0.43913 0.46018 0.47111 Eigenvalues --- 1.03501 1.03562 Eigenvectors required to have negative eigenvalues: R14 R7 D30 D67 D69 1 -0.55248 -0.43368 -0.20507 0.20265 -0.15525 D12 D77 D80 D61 D33 1 0.15426 -0.14992 -0.13944 0.13927 -0.12834 RFO step: Lambda0=8.006573946D-10 Lambda=-2.28845676D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049122 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83917 0.00000 0.00000 -0.00001 -0.00001 2.83916 R2 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R3 2.06794 -0.00000 0.00000 0.00000 0.00000 2.06794 R4 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 R5 2.63006 0.00001 0.00000 -0.00001 -0.00001 2.63006 R6 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R7 4.42166 -0.00000 0.00000 0.00041 0.00041 4.42207 R8 2.64421 -0.00002 0.00000 -0.00002 -0.00002 2.64419 R9 2.05760 0.00000 0.00000 -0.00000 -0.00000 2.05760 R10 2.64057 -0.00000 0.00000 0.00000 0.00000 2.64057 R11 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R12 2.86141 -0.00000 0.00000 0.00000 0.00000 2.86141 R13 2.05703 0.00000 0.00000 0.00001 0.00001 2.05703 R14 4.07446 -0.00000 0.00000 -0.00023 -0.00023 4.07423 R15 2.69012 -0.00001 0.00000 -0.00002 -0.00002 2.69010 R16 2.08351 0.00000 0.00000 0.00000 0.00000 2.08351 R17 2.06686 0.00000 0.00000 0.00000 0.00000 2.06687 R18 1.83236 -0.00001 0.00000 -0.00003 -0.00003 1.83234 R19 2.78004 0.00000 0.00000 -0.00002 -0.00002 2.78002 R20 2.64431 -0.00001 0.00000 -0.00003 -0.00003 2.64428 R21 2.04402 0.00000 0.00000 0.00000 0.00000 2.04403 R22 2.65763 -0.00001 0.00000 0.00004 0.00004 2.65767 R23 2.27343 -0.00001 0.00000 -0.00001 -0.00001 2.27342 R24 2.62930 -0.00000 0.00000 -0.00005 -0.00005 2.62925 R25 2.27451 -0.00001 0.00000 -0.00000 -0.00000 2.27451 R26 2.81205 0.00001 0.00000 0.00005 0.00005 2.81210 R27 2.04696 0.00000 0.00000 0.00001 0.00001 2.04697 A1 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A2 1.94830 -0.00000 0.00000 0.00001 0.00001 1.94831 A3 1.92089 -0.00000 0.00000 0.00000 0.00000 1.92089 A4 1.87860 -0.00000 0.00000 -0.00004 -0.00004 1.87856 A5 1.89188 -0.00000 0.00000 0.00001 0.00001 1.89190 A6 1.87263 0.00000 0.00000 0.00001 0.00001 1.87264 A7 2.13763 -0.00000 0.00000 0.00001 0.00001 2.13764 A8 2.01638 0.00000 0.00000 0.00001 0.00001 2.01639 A9 1.87887 0.00000 0.00000 0.00009 0.00009 1.87896 A10 2.06153 0.00000 0.00000 0.00002 0.00002 2.06155 A11 1.73899 0.00000 0.00000 -0.00000 -0.00000 1.73899 A12 1.41492 -0.00000 0.00000 -0.00022 -0.00022 1.41470 A13 2.15095 -0.00000 0.00000 0.00002 0.00002 2.15097 A14 2.05910 0.00000 0.00000 -0.00000 -0.00000 2.05910 A15 2.05644 -0.00000 0.00000 0.00001 0.00001 2.05645 A16 2.13488 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A17 2.05781 0.00000 0.00000 0.00002 0.00002 2.05783 A18 2.06725 0.00000 0.00000 -0.00000 -0.00000 2.06725 A19 2.13787 -0.00001 0.00000 -0.00006 -0.00006 2.13781 A20 2.05474 0.00000 0.00000 -0.00003 -0.00003 2.05471 A21 1.77616 0.00000 0.00000 0.00002 0.00002 1.77618 A22 1.98503 0.00000 0.00000 0.00004 0.00004 1.98507 A23 1.82900 0.00000 0.00000 0.00001 0.00001 1.82901 A24 1.51927 -0.00000 0.00000 0.00009 0.00009 1.51936 A25 1.96099 -0.00001 0.00000 -0.00001 -0.00001 1.96098 A26 1.91464 -0.00000 0.00000 -0.00002 -0.00002 1.91461 A27 1.91974 0.00000 0.00000 -0.00001 -0.00001 1.91973 A28 1.93641 0.00000 0.00000 0.00001 0.00001 1.93642 A29 1.85147 0.00000 0.00000 0.00003 0.00003 1.85151 A30 1.87792 -0.00000 0.00000 -0.00000 -0.00000 1.87791 A31 1.88479 0.00000 0.00000 0.00001 0.00001 1.88480 A32 1.64140 0.00000 0.00000 -0.00016 -0.00016 1.64124 A33 1.89087 -0.00000 0.00000 -0.00006 -0.00006 1.89081 A34 1.57979 -0.00000 0.00000 0.00011 0.00011 1.57990 A35 1.88567 -0.00001 0.00000 -0.00000 -0.00000 1.88567 A36 2.10066 0.00000 0.00000 0.00002 0.00002 2.10068 A37 2.20735 0.00000 0.00000 0.00003 0.00003 2.20738 A38 1.87370 0.00002 0.00000 0.00003 0.00003 1.87373 A39 2.29248 -0.00000 0.00000 0.00002 0.00002 2.29250 A40 2.11701 -0.00002 0.00000 -0.00005 -0.00005 2.11695 A41 1.90539 -0.00002 0.00000 -0.00006 -0.00006 1.90533 A42 2.12388 -0.00002 0.00000 -0.00003 -0.00003 2.12385 A43 1.88350 0.00001 0.00000 0.00005 0.00005 1.88354 A44 2.27568 0.00000 0.00000 -0.00002 -0.00002 2.27566 A45 1.92844 0.00000 0.00000 0.00001 0.00001 1.92845 A46 1.73452 0.00000 0.00000 0.00008 0.00008 1.73460 A47 1.54337 -0.00000 0.00000 -0.00003 -0.00003 1.54334 A48 1.86037 -0.00000 0.00000 -0.00002 -0.00002 1.86035 A49 2.20830 -0.00000 0.00000 -0.00004 -0.00004 2.20826 A50 2.08356 0.00000 0.00000 0.00004 0.00004 2.08359 D1 0.54326 -0.00000 0.00000 -0.00171 -0.00171 0.54155 D2 -2.99307 -0.00000 0.00000 -0.00160 -0.00160 -2.99467 D3 -1.45085 -0.00000 0.00000 -0.00180 -0.00180 -1.45264 D4 2.64709 -0.00000 0.00000 -0.00175 -0.00175 2.64534 D5 -0.88924 -0.00000 0.00000 -0.00164 -0.00164 -0.89087 D6 0.65299 -0.00000 0.00000 -0.00184 -0.00184 0.65115 D7 -1.55868 -0.00000 0.00000 -0.00173 -0.00173 -1.56041 D8 1.18818 -0.00000 0.00000 -0.00161 -0.00161 1.18656 D9 2.73040 -0.00000 0.00000 -0.00182 -0.00182 2.72859 D10 -3.04085 -0.00000 0.00000 -0.00001 -0.00001 -3.04086 D11 -0.09905 0.00000 0.00000 0.00012 0.00012 -0.09893 D12 0.50512 0.00000 0.00000 -0.00012 -0.00012 0.50499 D13 -2.83626 0.00000 0.00000 0.00000 0.00000 -2.83626 D14 -0.97775 -0.00000 0.00000 0.00012 0.00012 -0.97763 D15 1.96405 0.00000 0.00000 0.00025 0.00025 1.96430 D16 1.06309 0.00000 0.00000 -0.00018 -0.00018 1.06291 D17 2.99202 -0.00000 0.00000 -0.00026 -0.00026 2.99176 D18 -1.03980 -0.00000 0.00000 -0.00020 -0.00020 -1.04000 D19 -1.18359 0.00000 0.00000 -0.00024 -0.00024 -1.18383 D20 0.74534 -0.00000 0.00000 -0.00031 -0.00031 0.74502 D21 2.99671 0.00000 0.00000 -0.00025 -0.00025 2.99645 D22 3.05396 0.00000 0.00000 -0.00024 -0.00024 3.05372 D23 -1.30030 -0.00000 0.00000 -0.00031 -0.00031 -1.30062 D24 0.95107 0.00000 0.00000 -0.00025 -0.00025 0.95081 D25 0.03617 0.00000 0.00000 0.00002 0.00002 0.03619 D26 2.94402 0.00000 0.00000 0.00007 0.00007 2.94409 D27 -2.90592 -0.00000 0.00000 -0.00010 -0.00010 -2.90603 D28 0.00193 -0.00000 0.00000 -0.00005 -0.00005 0.00188 D29 3.07719 0.00000 0.00000 0.00010 0.00010 3.07729 D30 -0.57217 0.00000 0.00000 -0.00001 -0.00001 -0.57218 D31 1.04870 -0.00000 0.00000 0.00010 0.00010 1.04880 D32 0.17055 0.00000 0.00000 0.00004 0.00004 0.17059 D33 2.80437 -0.00000 0.00000 -0.00006 -0.00006 2.80431 D34 -1.85794 -0.00000 0.00000 0.00004 0.00004 -1.85790 D35 -3.06413 -0.00000 0.00000 0.00005 0.00005 -3.06408 D36 1.05643 -0.00000 0.00000 0.00006 0.00006 1.05650 D37 -1.00590 -0.00000 0.00000 0.00008 0.00008 -1.00581 D38 0.56693 -0.00000 0.00000 0.00017 0.00017 0.56711 D39 -1.59569 0.00000 0.00000 0.00018 0.00018 -1.59550 D40 2.62517 0.00000 0.00000 0.00020 0.00020 2.62537 D41 -1.06182 -0.00000 0.00000 0.00005 0.00005 -1.06176 D42 3.05875 0.00000 0.00000 0.00006 0.00006 3.05881 D43 0.99642 0.00000 0.00000 0.00008 0.00008 0.99650 D44 -0.97870 -0.00000 0.00000 -0.00032 -0.00032 -0.97902 D45 0.97186 -0.00001 0.00000 -0.00030 -0.00030 0.97156 D46 3.05806 -0.00000 0.00000 -0.00027 -0.00027 3.05780 D47 3.06172 0.00000 0.00000 -0.00026 -0.00026 3.06146 D48 -1.27090 -0.00000 0.00000 -0.00025 -0.00025 -1.27114 D49 0.81531 0.00000 0.00000 -0.00021 -0.00021 0.81509 D50 1.07589 -0.00000 0.00000 -0.00033 -0.00033 1.07556 D51 3.02646 -0.00000 0.00000 -0.00031 -0.00031 3.02614 D52 -1.17053 -0.00000 0.00000 -0.00028 -0.00028 -1.17080 D53 -1.28489 0.00000 0.00000 -0.00003 -0.00003 -1.28492 D54 0.86557 -0.00000 0.00000 -0.00006 -0.00006 0.86551 D55 2.90006 0.00000 0.00000 -0.00003 -0.00003 2.90003 D56 1.81984 -0.00000 0.00000 -0.00016 -0.00016 1.81967 D57 -1.32395 0.00000 0.00000 -0.00016 -0.00016 -1.32411 D58 -0.11362 -0.00000 0.00000 -0.00004 -0.00004 -0.11366 D59 3.02578 0.00000 0.00000 -0.00004 -0.00004 3.02574 D60 -2.84066 -0.00000 0.00000 -0.00013 -0.00013 -2.84079 D61 0.29874 0.00000 0.00000 -0.00013 -0.00013 0.29861 D62 0.12622 0.00000 0.00000 0.00034 0.00034 0.12656 D63 -1.74185 -0.00000 0.00000 0.00025 0.00025 -1.74159 D64 1.93976 -0.00000 0.00000 0.00029 0.00029 1.94005 D65 1.88424 0.00000 0.00000 0.00013 0.00013 1.88437 D66 0.01617 -0.00000 0.00000 0.00004 0.00004 0.01621 D67 -2.58540 0.00000 0.00000 0.00008 0.00008 -2.58533 D68 -1.70428 0.00000 0.00000 0.00022 0.00022 -1.70406 D69 2.71083 -0.00000 0.00000 0.00014 0.00014 2.71097 D70 0.10926 0.00000 0.00000 0.00017 0.00017 0.10943 D71 0.17114 0.00000 0.00000 0.00002 0.00002 0.17116 D72 -2.96853 -0.00000 0.00000 0.00002 0.00002 -2.96851 D73 2.99536 0.00000 0.00000 0.00007 0.00007 2.99543 D74 -0.16179 -0.00000 0.00000 0.00001 0.00001 -0.16178 D75 -1.91559 0.00000 0.00000 -0.00006 -0.00006 -1.91565 D76 0.08805 0.00000 0.00000 -0.00003 -0.00003 0.08803 D77 2.73566 -0.00000 0.00000 -0.00008 -0.00008 2.73557 D78 1.20863 -0.00000 0.00000 -0.00013 -0.00013 1.20850 D79 -3.07092 -0.00000 0.00000 -0.00009 -0.00009 -3.07101 D80 -0.42331 -0.00000 0.00000 -0.00015 -0.00015 -0.42346 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002979 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-1.104195D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146145 -0.063594 -0.064099 2 6 0 0.086460 0.055378 1.432413 3 6 0 1.219231 -0.039571 2.235426 4 6 0 1.169617 -0.048336 3.633765 5 6 0 -0.035992 -0.004199 4.338813 6 6 0 -0.098823 -0.095427 5.848949 7 8 0 -1.436691 -0.130012 6.334105 8 1 0 -1.810547 0.760239 6.245389 9 1 0 0.460887 0.742962 6.295534 10 1 0 0.370297 -1.023695 6.187345 11 1 0 -0.859688 0.555263 3.898997 12 1 0 2.077288 -0.312911 4.174337 13 1 0 2.162976 -0.299641 1.758694 14 1 0 -0.777522 0.583781 1.826109 15 1 0 0.953695 -0.727415 -0.384252 16 1 0 -0.788753 -0.456728 -0.475096 17 1 0 0.310876 0.925711 -0.514793 18 6 0 -1.122649 -1.777049 2.242434 19 6 0 -0.177314 -2.769378 1.707812 20 8 0 0.581712 -3.250997 2.789398 21 6 0 0.024001 -2.792736 3.978841 22 8 0 0.404474 -3.189414 5.049628 23 6 0 -1.020840 -1.789468 3.637965 24 1 0 -1.817790 -1.591200 4.344294 25 8 0 0.002819 -3.173315 0.589019 26 1 0 -1.985324 -1.476388 1.663323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502420 0.000000 3 C 2.537698 1.391766 0.000000 4 C 3.836916 2.455592 1.399246 0.000000 5 C 4.407078 2.909588 2.449708 1.397331 0.000000 6 C 5.918207 4.422992 3.846808 2.553076 1.514194 7 O 6.591419 5.136238 4.884800 3.753845 2.441102 8 H 6.657101 5.221130 5.089111 4.044224 2.714487 9 H 6.418297 4.925739 4.203798 2.865915 2.152648 10 H 6.328712 4.884090 4.160150 2.847983 2.149771 11 H 4.135314 2.688702 2.728223 2.133719 1.088536 12 H 4.664312 3.408397 2.137838 1.089075 2.142033 13 H 2.728718 2.131763 1.088836 2.136775 3.402904 14 H 2.201168 1.086587 2.131461 2.731033 2.685008 15 H 1.093295 2.159892 2.721461 4.080714 4.879535 16 H 1.094307 2.160288 3.398963 4.569982 4.893378 17 H 1.099539 2.144634 3.052963 4.347038 4.954043 18 C 3.140997 2.340057 2.916039 3.190412 2.952732 19 C 3.250472 2.850380 3.111360 3.595495 3.819470 20 O 4.300198 3.608156 3.320629 3.363870 3.650198 21 C 4.879396 3.820988 3.471022 2.993868 2.812316 22 O 5.998974 4.869707 4.301752 3.529374 3.293154 23 C 4.248033 3.081238 3.169728 2.798152 2.155991 24 H 5.062071 3.849213 4.009785 3.436551 2.386086 25 O 3.180797 3.338078 3.743083 4.516347 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 0.969631 0.000000 9 H 1.102546 2.089108 2.272052 0.000000 10 H 1.093739 2.021240 2.818132 1.772283 0.000000 11 H 2.191946 2.594665 2.540020 2.742724 3.040149 12 H 2.754466 4.128692 4.533891 2.868292 2.733356 13 H 4.678421 5.824153 6.086268 4.956515 4.832277 14 H 4.135844 4.611511 4.541841 4.640556 4.787676 15 H 6.352952 7.155918 7.335277 6.857434 6.604091 16 H 6.371820 6.847758 6.905794 6.988726 6.786234 17 H 6.458157 7.146744 7.087163 6.814430 6.980141 18 C 4.108896 4.421892 4.789017 5.028485 4.284711 19 C 4.930030 5.473105 5.976224 5.813005 4.838750 20 O 4.447652 5.136093 5.810059 5.315947 4.068368 21 C 3.284489 3.843305 4.596351 4.249600 2.850775 22 O 3.234962 3.794696 4.683580 4.125415 2.446612 23 C 2.933998 3.193102 3.731394 3.958710 3.003499 24 H 2.730600 2.497930 3.023818 3.801055 2.916611 25 O 6.095129 6.658822 7.124301 6.936236 6.008091 26 H 4.794310 4.891823 5.101801 5.689186 5.120610 11 12 13 14 15 11 H 0.000000 12 H 3.074957 0.000000 13 H 3.801086 2.417198 0.000000 14 H 2.074713 3.803704 3.071075 0.000000 15 H 4.824919 4.713279 2.497512 3.098716 0.000000 16 H 4.490195 5.463707 3.705024 2.525535 1.765687 17 H 4.581375 5.161621 3.178130 2.604102 1.778506 18 C 2.872809 4.014417 3.634841 2.421974 3.508905 19 C 4.039823 4.147433 3.402814 3.408507 3.134570 20 O 4.218585 3.575913 3.503319 4.181024 4.071718 21 C 3.463579 3.225483 3.964819 4.083817 4.915940 22 O 4.116390 3.440743 4.719466 5.101489 5.990837 23 C 2.364714 3.473659 3.985966 2.995720 4.604886 24 H 2.392395 4.102992 4.919345 3.486253 5.548550 25 O 5.059859 5.033869 3.780532 4.031760 2.798901 26 H 3.223802 4.915656 4.313029 2.393654 3.659420 16 17 18 19 20 16 H 0.000000 17 H 1.766889 0.000000 18 C 3.039688 4.118520 0.000000 19 C 3.238410 4.339584 1.471121 0.000000 20 O 4.510325 5.332534 2.318736 1.406379 0.000000 21 C 5.094611 5.839683 2.315499 2.280054 1.391337 22 O 6.278052 6.921401 3.493883 3.417987 2.268004 23 C 4.329819 5.137224 1.399295 2.323198 2.329013 24 H 5.056923 5.871694 2.221616 3.321190 3.306091 25 O 3.023040 4.256209 2.439266 1.203043 2.276581 26 H 2.654114 3.973261 1.081653 2.223219 3.317672 21 22 23 24 25 21 C 0.000000 22 O 1.203618 0.000000 23 C 1.488098 2.446254 0.000000 24 H 2.229225 2.826702 1.083209 0.000000 25 O 3.411185 4.478685 3.501283 4.463161 0.000000 26 H 3.336432 4.484713 2.219788 2.688653 2.826023 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 -2.926508 -1.807483 -0.232124 2 6 0 -1.437086 -1.653864 -0.108459 3 6 0 -0.804887 -1.460180 1.116214 4 6 0 0.564193 -1.198976 1.239832 5 6 0 1.403238 -1.069561 0.129972 6 6 0 2.867941 -0.706743 0.255631 7 8 0 3.493661 -0.534267 -1.011330 8 1 0 3.613951 -1.410937 -1.407771 9 1 0 3.390610 -1.472408 0.852442 10 1 0 2.973113 0.248392 0.778052 11 1 0 1.173737 -1.666673 -0.750765 12 1 0 0.935939 -0.876924 2.211517 13 1 0 -1.429499 -1.326313 1.997975 14 1 0 -0.853966 -2.069471 -0.925718 15 1 0 -3.455894 -1.243397 0.540437 16 1 0 -3.288674 -1.458700 -1.204078 17 1 0 -3.205238 -2.867152 -0.140499 18 6 0 -0.837880 0.339255 -1.178176 19 6 0 -1.652911 1.182528 -0.290026 20 8 0 -0.775153 1.820654 0.604535 21 6 0 0.535534 1.604862 0.190587 22 8 0 1.463116 2.172124 0.706823 23 6 0 0.509852 0.597718 -0.904601 24 1 0 1.329875 0.560113 -1.611346 25 8 0 -2.839985 1.372120 -0.242876 26 1 0 -1.245981 -0.026913 -2.110564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0252699 0.5810198 0.4475918 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 929.4638680017 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000022 0.000005 -0.000033 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) = -689.098869842 A.U. after 6 cycles NFock= 6 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 -0.000000600 -0.000000349 0.000000451 2 6 -0.000002429 0.000002222 0.000001211 3 6 -0.000001903 0.000000973 -0.000000431 4 6 -0.000001883 0.000000819 0.000002398 5 6 -0.000000489 0.000001501 0.000000404 6 6 0.000000165 -0.000000293 -0.000000321 7 8 -0.000001998 -0.000000794 -0.000000135 8 1 -0.000000912 -0.000002540 -0.000000111 9 1 -0.000001238 -0.000000781 0.000000590 10 1 -0.000001172 -0.000000663 0.000000240 11 1 -0.000001564 -0.000001753 -0.000000300 12 1 -0.000000327 0.000001109 0.000000146 13 1 0.000000068 0.000000949 0.000000753 14 1 -0.000000081 0.000002562 -0.000000602 15 1 0.000000731 0.000001665 0.000000026 16 1 0.000000443 -0.000000040 -0.000000072 17 1 -0.000000961 0.000000989 0.000000220 18 6 -0.000000758 -0.000009273 -0.000000249 19 6 0.000002813 -0.000002714 0.000008433 20 8 0.000001908 -0.000000476 -0.000007102 21 6 -0.000002304 0.000000100 0.000003721 22 8 0.000001209 0.000000288 -0.000003243 23 6 0.000004965 0.000003399 -0.000002900 24 1 0.000000508 -0.000002835 0.000000335 25 8 0.000001752 0.000000620 -0.000002035 26 1 0.000004058 0.000005315 -0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009273 RMS 0.000002358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005172 RMS 0.000001014 Search for a saddle point. Step number 38 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02180 0.00026 0.00165 0.00295 0.00384 Eigenvalues --- 0.00853 0.01400 0.01776 0.02055 0.02129 Eigenvalues --- 0.02344 0.02905 0.03302 0.03559 0.04036 Eigenvalues --- 0.04420 0.04586 0.04873 0.05386 0.05576 Eigenvalues --- 0.05828 0.06301 0.06310 0.06597 0.06760 Eigenvalues --- 0.07217 0.07848 0.07939 0.09034 0.10852 Eigenvalues --- 0.12298 0.12405 0.12653 0.14512 0.15746 Eigenvalues --- 0.15836 0.15971 0.15985 0.16018 0.16148 Eigenvalues --- 0.16703 0.18247 0.20281 0.22011 0.23425 Eigenvalues --- 0.24933 0.25106 0.32204 0.33770 0.34803 Eigenvalues --- 0.34813 0.34816 0.34826 0.34878 0.35135 Eigenvalues --- 0.35159 0.35181 0.35186 0.35452 0.35736 Eigenvalues --- 0.35741 0.35887 0.37421 0.39995 0.40559 Eigenvalues --- 0.40858 0.43584 0.43888 0.46037 0.47132 Eigenvalues --- 1.03498 1.03563 Eigenvectors required to have negative eigenvalues: R14 R7 D67 D30 D12 1 -0.55173 -0.43656 0.20459 -0.20336 0.15732 D69 D77 D80 D61 D33 1 -0.15321 -0.15043 -0.14302 0.13643 -0.12704 RFO step: Lambda0=5.290906602D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017243 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83916 0.00000 0.00000 -0.00000 -0.00000 2.83916 R2 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R3 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R4 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 R5 2.63006 -0.00000 0.00000 -0.00001 -0.00001 2.63005 R6 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R7 4.42207 -0.00000 0.00000 0.00013 0.00013 4.42219 R8 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R9 2.05760 0.00000 0.00000 -0.00000 -0.00000 2.05760 R10 2.64057 -0.00000 0.00000 0.00000 0.00000 2.64057 R11 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R12 2.86141 -0.00000 0.00000 0.00000 0.00000 2.86141 R13 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R14 4.07423 0.00000 0.00000 -0.00011 -0.00011 4.07413 R15 2.69010 0.00000 0.00000 -0.00000 -0.00000 2.69010 R16 2.08351 -0.00000 0.00000 -0.00000 -0.00000 2.08351 R17 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R18 1.83234 -0.00000 0.00000 0.00001 0.00001 1.83235 R19 2.78002 0.00000 0.00000 -0.00001 -0.00001 2.78000 R20 2.64428 -0.00000 0.00000 -0.00000 -0.00000 2.64428 R21 2.04403 -0.00000 0.00000 -0.00000 -0.00000 2.04403 R22 2.65767 -0.00001 0.00000 0.00001 0.00001 2.65768 R23 2.27342 0.00000 0.00000 0.00000 0.00000 2.27342 R24 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62924 R25 2.27451 -0.00000 0.00000 -0.00000 -0.00000 2.27451 R26 2.81210 -0.00000 0.00000 0.00001 0.00001 2.81211 R27 2.04697 0.00000 0.00000 0.00000 0.00000 2.04697 A1 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A2 1.94831 -0.00000 0.00000 0.00000 0.00000 1.94831 A3 1.92089 0.00000 0.00000 0.00000 0.00000 1.92089 A4 1.87856 -0.00000 0.00000 -0.00001 -0.00001 1.87855 A5 1.89190 -0.00000 0.00000 0.00001 0.00001 1.89190 A6 1.87264 -0.00000 0.00000 0.00000 0.00000 1.87264 A7 2.13764 0.00000 0.00000 0.00001 0.00001 2.13764 A8 2.01639 -0.00000 0.00000 -0.00000 -0.00000 2.01639 A9 1.87896 -0.00000 0.00000 0.00001 0.00001 1.87897 A10 2.06155 -0.00000 0.00000 0.00001 0.00001 2.06156 A11 1.73899 -0.00000 0.00000 -0.00001 -0.00001 1.73898 A12 1.41470 0.00000 0.00000 -0.00003 -0.00003 1.41467 A13 2.15097 0.00000 0.00000 0.00001 0.00001 2.15098 A14 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 A15 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 A16 2.13487 -0.00000 0.00000 0.00000 0.00000 2.13488 A17 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 A18 2.06725 0.00000 0.00000 -0.00000 -0.00000 2.06725 A19 2.13781 0.00000 0.00000 -0.00001 -0.00001 2.13780 A20 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05470 A21 1.77618 -0.00000 0.00000 0.00001 0.00001 1.77619 A22 1.98507 -0.00000 0.00000 -0.00000 -0.00000 1.98507 A23 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A24 1.51936 -0.00000 0.00000 0.00002 0.00002 1.51938 A25 1.96098 -0.00000 0.00000 -0.00000 -0.00000 1.96098 A26 1.91461 0.00000 0.00000 0.00000 0.00000 1.91462 A27 1.91973 0.00000 0.00000 -0.00000 -0.00000 1.91973 A28 1.93642 0.00000 0.00000 0.00000 0.00000 1.93642 A29 1.85151 -0.00000 0.00000 -0.00000 -0.00000 1.85150 A30 1.87791 -0.00000 0.00000 0.00000 0.00000 1.87792 A31 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88481 A32 1.64124 0.00000 0.00000 -0.00001 -0.00001 1.64123 A33 1.89081 -0.00000 0.00000 -0.00002 -0.00002 1.89079 A34 1.57990 -0.00000 0.00000 -0.00003 -0.00003 1.57986 A35 1.88567 -0.00000 0.00000 0.00001 0.00001 1.88568 A36 2.10068 0.00000 0.00000 0.00001 0.00001 2.10069 A37 2.20738 0.00000 0.00000 0.00001 0.00001 2.20739 A38 1.87373 0.00000 0.00000 -0.00000 -0.00000 1.87373 A39 2.29250 -0.00000 0.00000 -0.00000 -0.00000 2.29250 A40 2.11695 -0.00000 0.00000 0.00000 0.00000 2.11696 A41 1.90533 -0.00000 0.00000 0.00000 0.00000 1.90533 A42 2.12385 -0.00000 0.00000 0.00001 0.00001 2.12385 A43 1.88354 0.00000 0.00000 0.00000 0.00000 1.88355 A44 2.27566 0.00000 0.00000 -0.00001 -0.00001 2.27566 A45 1.92845 0.00000 0.00000 0.00002 0.00002 1.92847 A46 1.73460 0.00000 0.00000 0.00004 0.00004 1.73465 A47 1.54334 -0.00000 0.00000 -0.00000 -0.00000 1.54334 A48 1.86035 -0.00000 0.00000 -0.00001 -0.00001 1.86034 A49 2.20826 0.00000 0.00000 -0.00001 -0.00001 2.20825 A50 2.08359 -0.00000 0.00000 -0.00001 -0.00001 2.08358 D1 0.54155 -0.00000 0.00000 -0.00064 -0.00064 0.54091 D2 -2.99467 -0.00000 0.00000 -0.00060 -0.00060 -2.99527 D3 -1.45264 0.00000 0.00000 -0.00063 -0.00063 -1.45328 D4 2.64534 -0.00000 0.00000 -0.00065 -0.00065 2.64469 D5 -0.89087 -0.00000 0.00000 -0.00061 -0.00061 -0.89149 D6 0.65115 0.00000 0.00000 -0.00065 -0.00065 0.65050 D7 -1.56041 -0.00000 0.00000 -0.00064 -0.00064 -1.56105 D8 1.18656 -0.00000 0.00000 -0.00061 -0.00061 1.18596 D9 2.72859 0.00000 0.00000 -0.00064 -0.00064 2.72795 D10 -3.04086 0.00000 0.00000 0.00002 0.00002 -3.04084 D11 -0.09893 0.00000 0.00000 0.00003 0.00003 -0.09890 D12 0.50499 0.00000 0.00000 -0.00001 -0.00001 0.50498 D13 -2.83626 0.00000 0.00000 -0.00000 -0.00000 -2.83626 D14 -0.97763 -0.00000 0.00000 0.00003 0.00003 -0.97760 D15 1.96430 -0.00000 0.00000 0.00004 0.00004 1.96434 D16 1.06291 0.00000 0.00000 -0.00007 -0.00007 1.06284 D17 2.99176 0.00000 0.00000 -0.00007 -0.00007 2.99169 D18 -1.04000 -0.00000 0.00000 -0.00007 -0.00007 -1.04007 D19 -1.18383 0.00000 0.00000 -0.00007 -0.00007 -1.18390 D20 0.74502 0.00000 0.00000 -0.00007 -0.00007 0.74495 D21 2.99645 -0.00000 0.00000 -0.00008 -0.00008 2.99637 D22 3.05372 0.00000 0.00000 -0.00008 -0.00008 3.05364 D23 -1.30062 0.00000 0.00000 -0.00008 -0.00008 -1.30069 D24 0.95081 -0.00000 0.00000 -0.00008 -0.00008 0.95073 D25 0.03619 0.00000 0.00000 0.00002 0.00002 0.03621 D26 2.94409 0.00000 0.00000 0.00001 0.00001 2.94411 D27 -2.90603 0.00000 0.00000 0.00001 0.00001 -2.90601 D28 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D29 3.07729 -0.00000 0.00000 0.00001 0.00001 3.07730 D30 -0.57218 0.00000 0.00000 -0.00002 -0.00002 -0.57220 D31 1.04880 -0.00000 0.00000 0.00001 0.00001 1.04881 D32 0.17059 -0.00000 0.00000 0.00002 0.00002 0.17061 D33 2.80431 0.00000 0.00000 -0.00001 -0.00001 2.80429 D34 -1.85790 0.00000 0.00000 0.00002 0.00002 -1.85788 D35 -3.06408 -0.00000 0.00000 -0.00001 -0.00001 -3.06409 D36 1.05650 0.00000 0.00000 -0.00002 -0.00002 1.05648 D37 -1.00581 -0.00000 0.00000 -0.00002 -0.00002 -1.00583 D38 0.56711 -0.00000 0.00000 0.00002 0.00002 0.56713 D39 -1.59550 -0.00000 0.00000 0.00001 0.00001 -1.59549 D40 2.62537 -0.00000 0.00000 0.00001 0.00001 2.62538 D41 -1.06176 -0.00000 0.00000 -0.00001 -0.00001 -1.06177 D42 3.05881 -0.00000 0.00000 -0.00001 -0.00001 3.05880 D43 0.99650 -0.00000 0.00000 -0.00001 -0.00001 0.99649 D44 -0.97902 -0.00000 0.00000 -0.00006 -0.00006 -0.97908 D45 0.97156 0.00000 0.00000 -0.00004 -0.00004 0.97152 D46 3.05780 -0.00000 0.00000 -0.00005 -0.00005 3.05775 D47 3.06146 -0.00000 0.00000 -0.00005 -0.00005 3.06141 D48 -1.27114 0.00000 0.00000 -0.00003 -0.00003 -1.27118 D49 0.81509 -0.00000 0.00000 -0.00004 -0.00004 0.81505 D50 1.07556 -0.00000 0.00000 -0.00005 -0.00005 1.07551 D51 3.02614 0.00000 0.00000 -0.00004 -0.00004 3.02611 D52 -1.17080 -0.00000 0.00000 -0.00004 -0.00004 -1.17085 D53 -1.28492 0.00000 0.00000 -0.00001 -0.00001 -1.28493 D54 0.86551 0.00000 0.00000 -0.00000 -0.00000 0.86551 D55 2.90003 0.00000 0.00000 0.00000 0.00000 2.90003 D56 1.81967 0.00000 0.00000 -0.00001 -0.00001 1.81966 D57 -1.32411 0.00000 0.00000 -0.00003 -0.00003 -1.32414 D58 -0.11366 -0.00000 0.00000 0.00001 0.00001 -0.11366 D59 3.02574 0.00000 0.00000 -0.00001 -0.00001 3.02573 D60 -2.84079 -0.00000 0.00000 -0.00006 -0.00006 -2.84085 D61 0.29861 -0.00000 0.00000 -0.00008 -0.00008 0.29854 D62 0.12656 -0.00000 0.00000 0.00007 0.00007 0.12663 D63 -1.74159 -0.00000 0.00000 0.00001 0.00001 -1.74158 D64 1.94005 -0.00000 0.00000 0.00008 0.00008 1.94013 D65 1.88437 0.00000 0.00000 0.00005 0.00005 1.88442 D66 0.01621 -0.00000 0.00000 -0.00000 -0.00000 0.01621 D67 -2.58533 0.00000 0.00000 0.00006 0.00006 -2.58527 D68 -1.70406 0.00000 0.00000 0.00013 0.00013 -1.70394 D69 2.71097 0.00000 0.00000 0.00007 0.00007 2.71104 D70 0.10943 0.00000 0.00000 0.00013 0.00013 0.10956 D71 0.17116 0.00000 0.00000 -0.00001 -0.00001 0.17114 D72 -2.96851 -0.00000 0.00000 0.00000 0.00000 -2.96851 D73 2.99543 -0.00000 0.00000 0.00002 0.00002 2.99545 D74 -0.16178 -0.00000 0.00000 0.00001 0.00001 -0.16177 D75 -1.91565 -0.00000 0.00000 -0.00004 -0.00004 -1.91569 D76 0.08803 0.00000 0.00000 -0.00001 -0.00001 0.08802 D77 2.73557 -0.00000 0.00000 -0.00006 -0.00006 2.73551 D78 1.20850 -0.00000 0.00000 -0.00006 -0.00006 1.20844 D79 -3.07101 0.00000 0.00000 -0.00002 -0.00002 -3.07103 D80 -0.42346 -0.00000 0.00000 -0.00008 -0.00008 -0.42354 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.260759D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3918 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0866 -DE/DX = 0.0 ! ! R7 R(2,18) 2.3401 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3992 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0888 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0891 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5142 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R14 R(5,23) 2.156 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4235 -DE/DX = 0.0 ! ! R16 R(6,9) 1.1025 -DE/DX = 0.0 ! ! R17 R(6,10) 1.0937 -DE/DX = 0.0 ! ! R18 R(7,8) 0.9696 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4711 -DE/DX = 0.0 ! ! R20 R(18,23) 1.3993 -DE/DX = 0.0 ! ! R21 R(18,26) 1.0817 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4064 -DE/DX = 0.0 ! ! R23 R(19,25) 1.203 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3913 -DE/DX = 0.0 ! ! R25 R(21,22) 1.2036 -DE/DX = 0.0 ! ! R26 R(21,23) 1.4881 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.6604 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.6299 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.0589 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.6336 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.3977 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.2946 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.4776 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5306 -DE/DX = 0.0 ! ! A9 A(1,2,18) 107.6566 -DE/DX = 0.0 ! ! A10 A(3,2,14) 118.1182 -DE/DX = 0.0 ! ! A11 A(3,2,18) 99.6369 -DE/DX = 0.0 ! ! A12 A(14,2,18) 81.0564 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.2414 -DE/DX = 0.0 ! ! A14 A(2,3,13) 117.9776 -DE/DX = 0.0 ! ! A15 A(4,3,13) 117.8261 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.3192 -DE/DX = 0.0 ! ! A17 A(3,4,12) 117.905 -DE/DX = 0.0 ! ! A18 A(5,4,12) 118.4446 -DE/DX = 0.0 ! ! A19 A(4,5,6) 122.4874 -DE/DX = 0.0 ! ! A20 A(4,5,11) 117.726 -DE/DX = 0.0 ! ! A21 A(4,5,23) 101.7678 -DE/DX = 0.0 ! ! A22 A(6,5,11) 113.7363 -DE/DX = 0.0 ! ! A23 A(6,5,23) 104.7946 -DE/DX = 0.0 ! ! A24 A(11,5,23) 87.0528 -DE/DX = 0.0 ! ! A25 A(5,6,7) 112.3558 -DE/DX = 0.0 ! ! A26 A(5,6,9) 109.6994 -DE/DX = 0.0 ! ! A27 A(5,6,10) 109.9927 -DE/DX = 0.0 ! ! A28 A(7,6,9) 110.9486 -DE/DX = 0.0 ! ! A29 A(7,6,10) 106.0834 -DE/DX = 0.0 ! ! A30 A(9,6,10) 107.5965 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.9913 -DE/DX = 0.0 ! ! A32 A(2,18,19) 94.0361 -DE/DX = 0.0 ! ! A33 A(2,18,23) 108.3354 -DE/DX = 0.0 ! ! A34 A(2,18,26) 90.5215 -DE/DX = 0.0 ! ! A35 A(19,18,23) 108.0408 -DE/DX = 0.0 ! ! A36 A(19,18,26) 120.3601 -DE/DX = 0.0 ! ! A37 A(23,18,26) 126.4734 -DE/DX = 0.0 ! ! A38 A(18,19,20) 107.357 -DE/DX = 0.0 ! ! A39 A(18,19,25) 131.3505 -DE/DX = 0.0 ! ! A40 A(20,19,25) 121.2925 -DE/DX = 0.0 ! ! A41 A(19,20,21) 109.1675 -DE/DX = 0.0 ! ! A42 A(20,21,22) 121.6875 -DE/DX = 0.0 ! ! A43 A(20,21,23) 107.9192 -DE/DX = 0.0 ! ! A44 A(22,21,23) 130.3859 -DE/DX = 0.0 ! ! A45 A(5,23,18) 110.4923 -DE/DX = 0.0 ! ! A46 A(5,23,21) 99.3853 -DE/DX = 0.0 ! ! A47 A(5,23,24) 88.4268 -DE/DX = 0.0 ! ! A48 A(18,23,21) 106.59 -DE/DX = 0.0 ! ! A49 A(18,23,24) 126.5242 -DE/DX = 0.0 ! ! A50 A(21,23,24) 119.381 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 31.0283 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -171.5818 -DE/DX = 0.0 ! ! D3 D(15,1,2,18) -83.2304 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 151.5668 -DE/DX = 0.0 ! ! D5 D(16,1,2,14) -51.0433 -DE/DX = 0.0 ! ! D6 D(16,1,2,18) 37.3081 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -89.4048 -DE/DX = 0.0 ! ! D8 D(17,1,2,14) 67.9851 -DE/DX = 0.0 ! ! D9 D(17,1,2,18) 156.3365 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -174.2285 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -5.6682 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) 28.934 -DE/DX = 0.0 ! ! D13 D(14,2,3,13) -162.5057 -DE/DX = 0.0 ! ! D14 D(18,2,3,4) -56.0142 -DE/DX = 0.0 ! ! D15 D(18,2,3,13) 112.546 -DE/DX = 0.0 ! ! D16 D(1,2,18,19) 60.9002 -DE/DX = 0.0 ! ! D17 D(1,2,18,23) 171.4152 -DE/DX = 0.0 ! ! D18 D(1,2,18,26) -59.5875 -DE/DX = 0.0 ! ! D19 D(3,2,18,19) -67.8283 -DE/DX = 0.0 ! ! D20 D(3,2,18,23) 42.6867 -DE/DX = 0.0 ! ! D21 D(3,2,18,26) 171.6841 -DE/DX = 0.0 ! ! D22 D(14,2,18,19) 174.9653 -DE/DX = 0.0 ! ! D23 D(14,2,18,23) -74.5198 -DE/DX = 0.0 ! ! D24 D(14,2,18,26) 54.4776 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 2.0734 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 168.6841 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) -166.5031 -DE/DX = 0.0 ! ! D28 D(13,3,4,12) 0.1076 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 176.3159 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -32.7833 -DE/DX = 0.0 ! ! D31 D(3,4,5,23) 60.0919 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 9.7742 -DE/DX = 0.0 ! ! D33 D(12,4,5,11) 160.675 -DE/DX = 0.0 ! ! D34 D(12,4,5,23) -106.4498 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -175.5587 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) 60.5329 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -57.6288 -DE/DX = 0.0 ! ! D38 D(11,5,6,7) 32.4928 -DE/DX = 0.0 ! ! D39 D(11,5,6,9) -91.4156 -DE/DX = 0.0 ! ! D40 D(11,5,6,10) 150.4227 -DE/DX = 0.0 ! ! D41 D(23,5,6,7) -60.8346 -DE/DX = 0.0 ! ! D42 D(23,5,6,9) 175.2569 -DE/DX = 0.0 ! ! D43 D(23,5,6,10) 57.0953 -DE/DX = 0.0 ! ! D44 D(4,5,23,18) -56.0938 -DE/DX = 0.0 ! ! D45 D(4,5,23,21) 55.6661 -DE/DX = 0.0 ! ! D46 D(4,5,23,24) 175.1988 -DE/DX = 0.0 ! ! D47 D(6,5,23,18) 175.4089 -DE/DX = 0.0 ! ! D48 D(6,5,23,21) -72.8312 -DE/DX = 0.0 ! ! D49 D(6,5,23,24) 46.7014 -DE/DX = 0.0 ! ! D50 D(11,5,23,18) 61.6253 -DE/DX = 0.0 ! ! D51 D(11,5,23,21) 173.3852 -DE/DX = 0.0 ! ! D52 D(11,5,23,24) -67.0821 -DE/DX = 0.0 ! ! D53 D(5,6,7,8) -73.6206 -DE/DX = 0.0 ! ! D54 D(9,6,7,8) 49.5903 -DE/DX = 0.0 ! ! D55 D(10,6,7,8) 166.1593 -DE/DX = 0.0 ! ! D56 D(2,18,19,20) 104.2595 -DE/DX = 0.0 ! ! D57 D(2,18,19,25) -75.866 -DE/DX = 0.0 ! ! D58 D(23,18,19,20) -6.5125 -DE/DX = 0.0 ! ! D59 D(23,18,19,25) 173.362 -DE/DX = 0.0 ! ! D60 D(26,18,19,20) -162.7652 -DE/DX = 0.0 ! ! D61 D(26,18,19,25) 17.1093 -DE/DX = 0.0 ! ! D62 D(2,18,23,5) 7.2514 -DE/DX = 0.0 ! ! D63 D(2,18,23,21) -99.786 -DE/DX = 0.0 ! ! D64 D(2,18,23,24) 111.1567 -DE/DX = 0.0 ! ! D65 D(19,18,23,5) 107.9664 -DE/DX = 0.0 ! ! D66 D(19,18,23,21) 0.929 -DE/DX = 0.0 ! ! D67 D(19,18,23,24) -148.1282 -DE/DX = 0.0 ! ! D68 D(26,18,23,5) -97.6355 -DE/DX = 0.0 ! ! D69 D(26,18,23,21) 155.3271 -DE/DX = 0.0 ! ! D70 D(26,18,23,24) 6.2698 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) 9.8066 -DE/DX = 0.0 ! ! D72 D(25,19,20,21) -170.0832 -DE/DX = 0.0 ! ! D73 D(19,20,21,22) 171.6253 -DE/DX = 0.0 ! ! D74 D(19,20,21,23) -9.2695 -DE/DX = 0.0 ! ! D75 D(20,21,23,5) -109.7586 -DE/DX = 0.0 ! ! D76 D(20,21,23,18) 5.0435 -DE/DX = 0.0 ! ! D77 D(20,21,23,24) 156.7368 -DE/DX = 0.0 ! ! D78 D(22,21,23,5) 69.2418 -DE/DX = 0.0 ! ! D79 D(22,21,23,18) -175.9561 -DE/DX = 0.0 ! ! D80 D(22,21,23,24) -24.2627 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146145 -0.063594 -0.064099 2 6 0 0.086460 0.055378 1.432413 3 6 0 1.219231 -0.039571 2.235426 4 6 0 1.169617 -0.048336 3.633765 5 6 0 -0.035992 -0.004199 4.338813 6 6 0 -0.098823 -0.095427 5.848949 7 8 0 -1.436691 -0.130012 6.334105 8 1 0 -1.810547 0.760239 6.245389 9 1 0 0.460887 0.742962 6.295534 10 1 0 0.370297 -1.023695 6.187345 11 1 0 -0.859688 0.555263 3.898997 12 1 0 2.077288 -0.312911 4.174337 13 1 0 2.162976 -0.299641 1.758694 14 1 0 -0.777522 0.583781 1.826109 15 1 0 0.953695 -0.727415 -0.384252 16 1 0 -0.788753 -0.456728 -0.475096 17 1 0 0.310876 0.925711 -0.514793 18 6 0 -1.122649 -1.777049 2.242434 19 6 0 -0.177314 -2.769378 1.707812 20 8 0 0.581712 -3.250997 2.789398 21 6 0 0.024001 -2.792736 3.978841 22 8 0 0.404474 -3.189414 5.049628 23 6 0 -1.020840 -1.789468 3.637965 24 1 0 -1.817790 -1.591200 4.344294 25 8 0 0.002819 -3.173315 0.589019 26 1 0 -1.985324 -1.476388 1.663323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502420 0.000000 3 C 2.537698 1.391766 0.000000 4 C 3.836916 2.455592 1.399246 0.000000 5 C 4.407078 2.909588 2.449708 1.397331 0.000000 6 C 5.918207 4.422992 3.846808 2.553076 1.514194 7 O 6.591419 5.136238 4.884800 3.753845 2.441102 8 H 6.657101 5.221130 5.089111 4.044224 2.714487 9 H 6.418297 4.925739 4.203798 2.865915 2.152648 10 H 6.328712 4.884090 4.160150 2.847983 2.149771 11 H 4.135314 2.688702 2.728223 2.133719 1.088536 12 H 4.664312 3.408397 2.137838 1.089075 2.142033 13 H 2.728718 2.131763 1.088836 2.136775 3.402904 14 H 2.201168 1.086587 2.131461 2.731033 2.685008 15 H 1.093295 2.159892 2.721461 4.080714 4.879535 16 H 1.094307 2.160288 3.398963 4.569982 4.893378 17 H 1.099539 2.144634 3.052963 4.347038 4.954043 18 C 3.140997 2.340057 2.916039 3.190412 2.952732 19 C 3.250472 2.850380 3.111360 3.595495 3.819470 20 O 4.300198 3.608156 3.320629 3.363870 3.650198 21 C 4.879396 3.820988 3.471022 2.993868 2.812316 22 O 5.998974 4.869707 4.301752 3.529374 3.293154 23 C 4.248033 3.081238 3.169728 2.798152 2.155991 24 H 5.062071 3.849213 4.009785 3.436551 2.386086 25 O 3.180797 3.338078 3.743083 4.516347 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 0.969631 0.000000 9 H 1.102546 2.089108 2.272052 0.000000 10 H 1.093739 2.021240 2.818132 1.772283 0.000000 11 H 2.191946 2.594665 2.540020 2.742724 3.040149 12 H 2.754466 4.128692 4.533891 2.868292 2.733356 13 H 4.678421 5.824153 6.086268 4.956515 4.832277 14 H 4.135844 4.611511 4.541841 4.640556 4.787676 15 H 6.352952 7.155918 7.335277 6.857434 6.604091 16 H 6.371820 6.847758 6.905794 6.988726 6.786234 17 H 6.458157 7.146744 7.087163 6.814430 6.980141 18 C 4.108896 4.421892 4.789017 5.028485 4.284711 19 C 4.930030 5.473105 5.976224 5.813005 4.838750 20 O 4.447652 5.136093 5.810059 5.315947 4.068368 21 C 3.284489 3.843305 4.596351 4.249600 2.850775 22 O 3.234962 3.794696 4.683580 4.125415 2.446612 23 C 2.933998 3.193102 3.731394 3.958710 3.003499 24 H 2.730600 2.497930 3.023818 3.801055 2.916611 25 O 6.095129 6.658822 7.124301 6.936236 6.008091 26 H 4.794310 4.891823 5.101801 5.689186 5.120610 11 12 13 14 15 11 H 0.000000 12 H 3.074957 0.000000 13 H 3.801086 2.417198 0.000000 14 H 2.074713 3.803704 3.071075 0.000000 15 H 4.824919 4.713279 2.497512 3.098716 0.000000 16 H 4.490195 5.463707 3.705024 2.525535 1.765687 17 H 4.581375 5.161621 3.178130 2.604102 1.778506 18 C 2.872809 4.014417 3.634841 2.421974 3.508905 19 C 4.039823 4.147433 3.402814 3.408507 3.134570 20 O 4.218585 3.575913 3.503319 4.181024 4.071718 21 C 3.463579 3.225483 3.964819 4.083817 4.915940 22 O 4.116390 3.440743 4.719466 5.101489 5.990837 23 C 2.364714 3.473659 3.985966 2.995720 4.604886 24 H 2.392395 4.102992 4.919345 3.486253 5.548550 25 O 5.059859 5.033869 3.780532 4.031760 2.798901 26 H 3.223802 4.915656 4.313029 2.393654 3.659420 16 17 18 19 20 16 H 0.000000 17 H 1.766889 0.000000 18 C 3.039688 4.118520 0.000000 19 C 3.238410 4.339584 1.471121 0.000000 20 O 4.510325 5.332534 2.318736 1.406379 0.000000 21 C 5.094611 5.839683 2.315499 2.280054 1.391337 22 O 6.278052 6.921401 3.493883 3.417987 2.268004 23 C 4.329819 5.137224 1.399295 2.323198 2.329013 24 H 5.056923 5.871694 2.221616 3.321190 3.306091 25 O 3.023040 4.256209 2.439266 1.203043 2.276581 26 H 2.654114 3.973261 1.081653 2.223219 3.317672 21 22 23 24 25 21 C 0.000000 22 O 1.203618 0.000000 23 C 1.488098 2.446254 0.000000 24 H 2.229225 2.826702 1.083209 0.000000 25 O 3.411185 4.478685 3.501283 4.463161 0.000000 26 H 3.336432 4.484713 2.219788 2.688653 2.826023 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 -2.926508 -1.807483 -0.232124 2 6 0 -1.437086 -1.653864 -0.108459 3 6 0 -0.804887 -1.460180 1.116214 4 6 0 0.564193 -1.198976 1.239832 5 6 0 1.403238 -1.069561 0.129972 6 6 0 2.867941 -0.706743 0.255631 7 8 0 3.493661 -0.534267 -1.011330 8 1 0 3.613951 -1.410937 -1.407771 9 1 0 3.390610 -1.472408 0.852442 10 1 0 2.973113 0.248392 0.778052 11 1 0 1.173737 -1.666673 -0.750765 12 1 0 0.935939 -0.876924 2.211517 13 1 0 -1.429499 -1.326313 1.997975 14 1 0 -0.853966 -2.069471 -0.925718 15 1 0 -3.455894 -1.243397 0.540437 16 1 0 -3.288674 -1.458700 -1.204078 17 1 0 -3.205238 -2.867152 -0.140499 18 6 0 -0.837880 0.339255 -1.178176 19 6 0 -1.652911 1.182528 -0.290026 20 8 0 -0.775153 1.820654 0.604535 21 6 0 0.535534 1.604862 0.190587 22 8 0 1.463116 2.172124 0.706823 23 6 0 0.509852 0.597718 -0.904601 24 1 0 1.329875 0.560113 -1.611346 25 8 0 -2.839985 1.372120 -0.242876 26 1 0 -1.245981 -0.026913 -2.110564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0252699 0.5810198 0.4475918 ********************************************************************** 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 -- -19.20056 -19.16490 -19.14698 -19.14335 -10.32439 Alpha occ. eigenvalues -- -10.32179 -10.25066 -10.23268 -10.23087 -10.22528 Alpha occ. eigenvalues -- -10.22165 -10.21371 -10.21029 -10.19682 -1.12084 Alpha occ. eigenvalues -- -1.05582 -1.03627 -1.01746 -0.85226 -0.81114 Alpha occ. eigenvalues -- -0.79069 -0.73040 -0.68530 -0.66029 -0.62509 Alpha occ. eigenvalues -- -0.61503 -0.56881 -0.55376 -0.52714 -0.49938 Alpha occ. eigenvalues -- -0.49423 -0.48041 -0.47594 -0.45624 -0.44910 Alpha occ. eigenvalues -- -0.43836 -0.42633 -0.42406 -0.42009 -0.40171 Alpha occ. eigenvalues -- -0.39454 -0.38787 -0.38487 -0.36803 -0.36436 Alpha occ. eigenvalues -- -0.34424 -0.31488 -0.29633 -0.29341 -0.27342 Alpha occ. eigenvalues -- -0.26466 -0.24358 Alpha virt. eigenvalues -- -0.06927 -0.04773 0.02017 0.05013 0.05684 Alpha virt. eigenvalues -- 0.07321 0.09493 0.10674 0.10909 0.12913 Alpha virt. eigenvalues -- 0.13247 0.14864 0.15964 0.16428 0.17271 Alpha virt. eigenvalues -- 0.17786 0.18717 0.21070 0.21270 0.24137 Alpha virt. eigenvalues -- 0.25076 0.25320 0.25640 0.27534 0.30713 Alpha virt. eigenvalues -- 0.33396 0.36179 0.38846 0.41362 0.42655 Alpha virt. eigenvalues -- 0.45042 0.46732 0.48660 0.50026 0.52481 Alpha virt. eigenvalues -- 0.53252 0.54329 0.55259 0.56989 0.57739 Alpha virt. eigenvalues -- 0.59346 0.59605 0.62520 0.63311 0.65591 Alpha virt. eigenvalues -- 0.65884 0.68023 0.68490 0.70505 0.71507 Alpha virt. eigenvalues -- 0.72255 0.74162 0.75700 0.77109 0.78659 Alpha virt. eigenvalues -- 0.79125 0.81407 0.82364 0.82603 0.83281 Alpha virt. eigenvalues -- 0.83732 0.85577 0.87119 0.87757 0.88431 Alpha virt. eigenvalues -- 0.90184 0.90698 0.91805 0.93847 0.95340 Alpha virt. eigenvalues -- 0.96187 0.96764 0.97565 1.00362 1.02594 Alpha virt. eigenvalues -- 1.03130 1.04491 1.05867 1.06558 1.09675 Alpha virt. eigenvalues -- 1.09883 1.11149 1.13525 1.15288 1.17192 Alpha virt. eigenvalues -- 1.19032 1.24583 1.25244 1.26137 1.31957 Alpha virt. eigenvalues -- 1.34955 1.36033 1.37289 1.38199 1.42300 Alpha virt. eigenvalues -- 1.44162 1.46897 1.48631 1.50341 1.51576 Alpha virt. eigenvalues -- 1.55134 1.60443 1.60914 1.66142 1.66486 Alpha virt. eigenvalues -- 1.69938 1.71561 1.75542 1.76927 1.77662 Alpha virt. eigenvalues -- 1.79221 1.79857 1.81405 1.82349 1.82503 Alpha virt. eigenvalues -- 1.82880 1.86657 1.87906 1.90251 1.91511 Alpha virt. eigenvalues -- 1.94495 1.95549 1.95894 1.97017 2.02862 Alpha virt. eigenvalues -- 2.04681 2.06091 2.07046 2.08465 2.08992 Alpha virt. eigenvalues -- 2.10483 2.12088 2.12825 2.17794 2.19567 Alpha virt. eigenvalues -- 2.22249 2.25516 2.27643 2.28589 2.30156 Alpha virt. eigenvalues -- 2.32020 2.35258 2.35889 2.37312 2.37748 Alpha virt. eigenvalues -- 2.42617 2.47435 2.48543 2.49773 2.55902 Alpha virt. eigenvalues -- 2.60369 2.64992 2.67134 2.67952 2.69288 Alpha virt. eigenvalues -- 2.72584 2.73110 2.76206 2.79540 2.82951 Alpha virt. eigenvalues -- 2.85175 2.90727 2.93398 3.00301 3.03321 Alpha virt. eigenvalues -- 3.09576 3.14854 3.23709 3.76738 4.03390 Alpha virt. eigenvalues -- 4.07769 4.13241 4.19885 4.26206 4.31349 Alpha virt. eigenvalues -- 4.34398 4.43881 4.46779 4.53659 4.56708 Alpha virt. eigenvalues -- 4.62636 4.92378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100535 0.363048 -0.033590 0.005364 0.000373 -0.000008 2 C 0.363048 4.969503 0.546599 -0.036884 -0.023244 0.000397 3 C -0.033590 0.546599 4.859622 0.513951 -0.025861 0.003883 4 C 0.005364 -0.036884 0.513951 4.960055 0.442434 -0.027848 5 C 0.000373 -0.023244 -0.025861 0.442434 5.208042 0.332488 6 C -0.000008 0.000397 0.003883 -0.027848 0.332488 4.896009 7 O 0.000000 0.000010 -0.000100 0.003979 -0.039541 0.240839 8 H 0.000000 0.000001 -0.000009 0.000061 -0.003042 -0.029107 9 H 0.000000 0.000007 -0.000168 0.001307 -0.053945 0.359378 10 H 0.000000 0.000039 -0.000128 -0.002202 -0.041639 0.369982 11 H 0.000013 0.006386 -0.013933 -0.028621 0.354027 -0.047906 12 H -0.000128 0.005887 -0.039754 0.374765 -0.065573 -0.005467 13 H -0.006754 -0.057069 0.370223 -0.040242 0.005233 -0.000079 14 H -0.048859 0.364899 -0.041015 -0.012539 0.006151 0.000015 15 H 0.378246 -0.033666 -0.005472 0.000196 0.000030 0.000000 16 H 0.373184 -0.029506 0.002466 -0.000125 0.000014 -0.000000 17 H 0.357313 -0.028459 -0.003294 -0.000236 0.000000 0.000000 18 C -0.012671 0.096858 -0.002383 -0.029006 -0.022990 0.001658 19 C -0.002218 0.001644 -0.002911 -0.000694 0.000145 -0.000009 20 O 0.000056 -0.002606 0.003849 0.002416 -0.001496 0.000035 21 C -0.000006 0.000043 -0.001521 -0.002475 -0.004270 -0.001343 22 O 0.000000 0.000017 0.000088 -0.001929 -0.003361 -0.005105 23 C 0.001243 -0.017065 -0.023636 -0.012845 0.116721 -0.011857 24 H -0.000018 0.000651 0.000335 0.002435 -0.017028 -0.006011 25 O 0.002437 -0.004706 -0.001484 0.000106 0.000010 0.000000 26 H -0.000326 -0.007247 0.000643 0.000457 0.000605 -0.000038 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000013 -0.000128 2 C 0.000010 0.000001 0.000007 0.000039 0.006386 0.005887 3 C -0.000100 -0.000009 -0.000168 -0.000128 -0.013933 -0.039754 4 C 0.003979 0.000061 0.001307 -0.002202 -0.028621 0.374765 5 C -0.039541 -0.003042 -0.053945 -0.041639 0.354027 -0.065573 6 C 0.240839 -0.029107 0.359378 0.369982 -0.047906 -0.005467 7 O 8.218917 0.233980 -0.030909 -0.032898 0.001847 0.000053 8 H 0.233980 0.403583 -0.008088 0.006443 0.004309 0.000020 9 H -0.030909 -0.008088 0.615306 -0.034056 0.000757 0.001209 10 H -0.032898 0.006443 -0.034056 0.509333 0.004426 0.002440 11 H 0.001847 0.004309 0.000757 0.004426 0.583198 0.005517 12 H 0.000053 0.000020 0.001209 0.002440 0.005517 0.574201 13 H 0.000000 -0.000000 -0.000002 0.000004 -0.000005 -0.007024 14 H -0.000008 -0.000009 0.000003 -0.000001 0.006106 -0.000015 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 0.000087 -0.000021 -0.000028 0.000149 -0.006636 -0.000189 19 C -0.000001 0.000000 -0.000001 0.000013 0.000003 -0.000004 20 O -0.000000 -0.000000 0.000000 0.000083 -0.000030 -0.000238 21 C -0.000461 0.000018 0.000079 0.001832 0.001449 0.001236 22 O -0.000051 -0.000010 0.000102 0.017787 0.000070 0.000145 23 C -0.008708 0.000085 0.001254 -0.006663 -0.021225 0.000421 24 H 0.021957 -0.000790 0.000577 -0.000389 -0.003426 -0.000053 25 O 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000002 26 H -0.000000 0.000000 0.000000 -0.000004 0.000322 0.000005 13 14 15 16 17 18 1 C -0.006754 -0.048859 0.378246 0.373184 0.357313 -0.012671 2 C -0.057069 0.364899 -0.033666 -0.029506 -0.028459 0.096858 3 C 0.370223 -0.041015 -0.005472 0.002466 -0.003294 -0.002383 4 C -0.040242 -0.012539 0.000196 -0.000125 -0.000236 -0.029006 5 C 0.005233 0.006151 0.000030 0.000014 0.000000 -0.022990 6 C -0.000079 0.000015 0.000000 -0.000000 0.000000 0.001658 7 O 0.000000 -0.000008 0.000000 0.000000 -0.000000 0.000087 8 H -0.000000 -0.000009 -0.000000 -0.000000 0.000000 -0.000021 9 H -0.000002 0.000003 0.000000 0.000000 -0.000000 -0.000028 10 H 0.000004 -0.000001 -0.000000 -0.000000 0.000000 0.000149 11 H -0.000005 0.006106 0.000004 -0.000003 0.000006 -0.006636 12 H -0.007024 -0.000015 -0.000004 0.000003 0.000000 -0.000189 13 H 0.574224 0.005543 0.004642 0.000016 0.000402 0.000636 14 H 0.005543 0.583109 0.004278 -0.002295 -0.000152 -0.012258 15 H 0.004642 0.004278 0.517425 -0.025956 -0.026939 -0.001278 16 H 0.000016 -0.002295 -0.025956 0.540066 -0.030098 -0.001958 17 H 0.000402 -0.000152 -0.026939 -0.030098 0.565844 0.000837 18 C 0.000636 -0.012258 -0.001278 -0.001958 0.000837 5.381860 19 C 0.000580 0.000749 0.000668 -0.000787 0.000225 0.341456 20 O -0.000068 -0.000009 -0.000060 0.000028 -0.000001 -0.098640 21 C -0.000063 0.000060 0.000013 -0.000004 -0.000001 -0.033768 22 O 0.000001 0.000000 0.000000 -0.000000 0.000000 0.003662 23 C -0.000090 -0.005278 -0.000053 0.000197 -0.000026 0.373526 24 H 0.000006 0.000102 -0.000000 -0.000004 0.000000 -0.027255 25 O -0.000064 0.000079 0.003865 0.001792 0.000110 -0.073258 26 H -0.000051 -0.003433 -0.000125 0.002466 -0.000008 0.357278 19 20 21 22 23 24 1 C -0.002218 0.000056 -0.000006 0.000000 0.001243 -0.000018 2 C 0.001644 -0.002606 0.000043 0.000017 -0.017065 0.000651 3 C -0.002911 0.003849 -0.001521 0.000088 -0.023636 0.000335 4 C -0.000694 0.002416 -0.002475 -0.001929 -0.012845 0.002435 5 C 0.000145 -0.001496 -0.004270 -0.003361 0.116721 -0.017028 6 C -0.000009 0.000035 -0.001343 -0.005105 -0.011857 -0.006011 7 O -0.000001 -0.000000 -0.000461 -0.000051 -0.008708 0.021957 8 H 0.000000 -0.000000 0.000018 -0.000010 0.000085 -0.000790 9 H -0.000001 0.000000 0.000079 0.000102 0.001254 0.000577 10 H 0.000013 0.000083 0.001832 0.017787 -0.006663 -0.000389 11 H 0.000003 -0.000030 0.001449 0.000070 -0.021225 -0.003426 12 H -0.000004 -0.000238 0.001236 0.000145 0.000421 -0.000053 13 H 0.000580 -0.000068 -0.000063 0.000001 -0.000090 0.000006 14 H 0.000749 -0.000009 0.000060 0.000000 -0.005278 0.000102 15 H 0.000668 -0.000060 0.000013 0.000000 -0.000053 -0.000000 16 H -0.000787 0.000028 -0.000004 -0.000000 0.000197 -0.000004 17 H 0.000225 -0.000001 -0.000001 0.000000 -0.000026 0.000000 18 C 0.341456 -0.098640 -0.033768 0.003662 0.373526 -0.027255 19 C 4.293733 0.214393 -0.024745 0.000088 -0.030010 0.003294 20 O 0.214393 8.345194 0.229608 -0.062995 -0.100393 0.002296 21 C -0.024745 0.229608 4.306920 0.584769 0.326818 -0.025387 22 O 0.000088 -0.062995 0.584769 7.999585 -0.074854 0.000271 23 C -0.030010 -0.100393 0.326818 -0.074854 5.415630 0.344987 24 H 0.003294 0.002296 -0.025387 0.000271 0.344987 0.498031 25 O 0.597371 -0.064444 0.000072 -0.000026 0.003462 -0.000029 26 H -0.027582 0.002727 0.003845 -0.000037 -0.030895 -0.002128 25 26 1 C 0.002437 -0.000326 2 C -0.004706 -0.007247 3 C -0.001484 0.000643 4 C 0.000106 0.000457 5 C 0.000010 0.000605 6 C 0.000000 -0.000038 7 O 0.000000 -0.000000 8 H -0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 -0.000004 11 H 0.000001 0.000322 12 H 0.000002 0.000005 13 H -0.000064 -0.000051 14 H 0.000079 -0.003433 15 H 0.003865 -0.000125 16 H 0.001792 0.002466 17 H 0.000110 -0.000008 18 C -0.073258 0.357278 19 C 0.597371 -0.027582 20 O -0.064444 0.002727 21 C 0.000072 0.003845 22 O -0.000026 -0.000037 23 C 0.003462 -0.030895 24 H -0.000029 -0.002128 25 O 8.001456 0.000133 26 H 0.000133 0.532476 Mulliken charges: 1 1 C -0.477235 2 C -0.115540 3 C -0.106401 4 C -0.111881 5 C -0.164281 6 C -0.069907 7 O -0.608990 8 H 0.392576 9 H 0.147218 10 H 0.205449 11 H 0.153345 12 H 0.152545 13 H 0.150000 14 H 0.154777 15 H 0.184188 16 H 0.170506 17 H 0.164476 18 C -0.235667 19 C 0.634601 20 O -0.469704 21 C 0.637282 22 O -0.458216 23 C -0.240748 24 H 0.207575 25 O -0.466885 26 H 0.170916 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041934 2 C 0.039237 3 C 0.043599 4 C 0.040664 5 C -0.010936 6 C 0.282760 7 O -0.216414 18 C -0.064750 19 C 0.634601 20 O -0.469704 21 C 0.637282 22 O -0.458216 23 C -0.033173 25 O -0.466885 Electronic spatial extent (au): = 2630.4164 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1045 Y= -6.3490 Z= -1.6984 Tot= 6.6644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.5866 YY= -84.9101 ZZ= -75.9843 XY= -2.0067 XZ= 0.0769 YZ= -0.8930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4263 YY= -1.7498 ZZ= 7.1760 XY= -2.0067 XZ= 0.0769 YZ= -0.8930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.1589 YYY= -6.0107 ZZZ= -2.7467 XYY= 9.0348 XXY= -47.2313 XXZ= 3.2652 XZZ= 2.8566 YZZ= -3.9129 YYZ= -17.8580 XYZ= 4.2954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2025.6781 YYYY= -1020.6830 ZZZZ= -362.1948 XXXY= -36.3940 XXXZ= -11.3656 YYYX= -34.9981 YYYZ= 11.1074 ZZZX= -15.2511 ZZZY= 15.2542 XXYY= -465.3232 XXZZ= -359.7655 YYZZ= -231.0788 XXYZ= 28.6732 YYXZ= -25.7966 ZZXY= -18.3083 N-N= 9.294638680017D+02 E-N=-3.466670263894D+03 KE= 6.828810760906D+02 B after Tr= 0.085029 -0.092211 0.005608 Rot= 0.999938 0.010267 0.001520 -0.004001 Ang= 1.27 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=1.50242046 B2=1.3917664 B3=1.39924585 B4=1.3973308 B5=1.51419376 B6=1.42353933 B7=0.96963112 B8=1.10254619 B9=1.09373939 B10=1.08853558 B11=1.08907485 B12=1.08883646 B13=1.08658659 B14=1.09329478 B15=1.0943071 B16=1.09953856 B17=3.14099733 B18=1.47112067 B19=1.40637941 B20=1.3913372 B21=1.20361819 B22=1.48809783 B23=1.08320897 B24=1.20304291 B25=1.08165343 A1=122.47760703 A2=123.24139614 A3=122.31919442 A4=122.48736961 A5=112.35581357 A6=107.99130854 A7=110.94857654 A8=106.08343881 A9=113.73625183 A10=118.44455731 A11=117.82606797 A12=118.11815101 A13=111.66037232 A14=111.6298923 A15=110.05888457 A16=45.22747438 A17=80.88201139 A18=107.35695959 A19=109.1675168 A20=121.68749205 A21=107.9191672 A22=119.38101783 A23=121.29245566 A24=120.36008407 D1=-174.22849287 D2=2.07344665 D3=176.3158748 D4=-175.55866241 D5=-73.62062195 D6=49.59034629 D7=166.15928274 D8=32.49283198 D9=9.77416213 D10=-166.50306522 D11=28.93402312 D12=31.02828555 D13=151.56676936 D14=-89.40483534 D15=114.25868627 D16=-118.02274014 D17=128.04766486 D18=9.80656433 D19=171.62528978 D20=-9.26946836 D21=156.73684669 D22=-170.08319345 D23=-162.76521101 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\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,0.1461449775,-0.063593717,-0.06409 94334\C,0.0864603731,0.0553777626,1.4324134378\C,1.2192308207,-0.03957 05112,2.2354262973\C,1.1696165135,-0.0483363796,3.6337647826\C,-0.0359 922839,-0.0041988421,4.3388127782\C,-0.0988226212,-0.0954268918,5.8489 493703\O,-1.4366910238,-0.1300116907,6.3341052864\H,-1.8105467227,0.76 02387744,6.2453892801\H,0.4608865254,0.7429620657,6.2955338786\H,0.370 2966062,-1.0236949021,6.1873448682\H,-0.85968789,0.5552631876,3.898997 4823\H,2.0772875107,-0.3129105264,4.1743366198\H,2.1629758354,-0.29964 09804,1.7586941578\H,-0.7775216313,0.5837806654,1.8261086189\H,0.95369 53187,-0.7274148328,-0.3842516725\H,-0.7887534461,-0.456728233,-0.4750 960462\H,0.310875511,0.925711105,-0.5147932026\C,-1.1226488187,-1.7770 491353,2.242434121\C,-0.1773136005,-2.76937815,1.7078123252\O,0.581711 7095,-3.2509967894,2.7893977916\C,0.0240010542,-2.7927364269,3.9788411 354\O,0.4044744306,-3.1894140429,5.049627586\C,-1.0208396725,-1.789468 4195,3.6379653261\H,-1.8177904966,-1.5911998466,4.3442943079\O,0.00281 92696,-3.1733150308,0.5890186057\H,-1.98532354,-1.4763880815,1.6633232 567\\Version=ES64L-G16RevC.01\State=1-A\HF=-689.0988698\RMSD=9.401e-09 \RMSF=2.358e-06\Dipole=-0.6183122,2.5458332,-0.1061777\Quadrupole=5.21 75055,-0.8762624,-4.3412431,0.4459427,1.1566836,0.9649529\PG=C01 [X(C1 0H12O4)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 4 hours 25 minutes 8.3 seconds. Elapsed time: 0 days 0 hours 22 minutes 14.8 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 17:48:06 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-13362/556231/Gau-23586.chk" -------------------- C10H12O4 D-A Endo TS -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1461449775,-0.063593717,-0.0640994334 C,0,0.0864603731,0.0553777626,1.4324134378 C,0,1.2192308207,-0.0395705112,2.2354262973 C,0,1.1696165135,-0.0483363796,3.6337647826 C,0,-0.0359922839,-0.0041988421,4.3388127782 C,0,-0.0988226212,-0.0954268918,5.8489493703 O,0,-1.4366910238,-0.1300116907,6.3341052864 H,0,-1.8105467227,0.7602387744,6.2453892801 H,0,0.4608865254,0.7429620657,6.2955338786 H,0,0.3702966062,-1.0236949021,6.1873448682 H,0,-0.85968789,0.5552631876,3.8989974823 H,0,2.0772875107,-0.3129105264,4.1743366198 H,0,2.1629758354,-0.2996409804,1.7586941578 H,0,-0.7775216313,0.5837806654,1.8261086189 H,0,0.9536953187,-0.7274148328,-0.3842516725 H,0,-0.7887534461,-0.456728233,-0.4750960462 H,0,0.310875511,0.925711105,-0.5147932026 C,0,-1.1226488187,-1.7770491353,2.242434121 C,0,-0.1773136005,-2.76937815,1.7078123252 O,0,0.5817117095,-3.2509967894,2.7893977916 C,0,0.0240010542,-2.7927364269,3.9788411354 O,0,0.4044744306,-3.1894140429,5.049627586 C,0,-1.0208396725,-1.7894684195,3.6379653261 H,0,-1.8177904966,-1.5911998466,4.3442943079 O,0,0.0028192696,-3.1733150308,0.5890186057 H,0,-1.98532354,-1.4763880815,1.6633232567 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0943 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3918 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0866 calculate D2E/DX2 analytically ! ! R7 R(2,18) 2.3401 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3992 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3973 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5142 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(5,23) 2.156 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.4235 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.1025 calculate D2E/DX2 analytically ! ! R17 R(6,10) 1.0937 calculate D2E/DX2 analytically ! ! R18 R(7,8) 0.9696 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4711 calculate D2E/DX2 analytically ! ! R20 R(18,23) 1.3993 calculate D2E/DX2 analytically ! ! R21 R(18,26) 1.0817 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4064 calculate D2E/DX2 analytically ! ! R23 R(19,25) 1.203 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3913 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.2036 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.4881 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.6604 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.6299 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.0589 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 107.6336 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 108.3977 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.2946 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.4776 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.5306 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 107.6566 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 118.1182 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 99.6369 calculate D2E/DX2 analytically ! ! A12 A(14,2,18) 81.0564 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.2414 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 117.9776 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 117.8261 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 122.3192 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 117.905 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 118.4446 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.4874 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 117.726 calculate D2E/DX2 analytically ! ! A21 A(4,5,23) 101.7678 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 113.7363 calculate D2E/DX2 analytically ! ! A23 A(6,5,23) 104.7946 calculate D2E/DX2 analytically ! ! A24 A(11,5,23) 87.0528 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 112.3558 calculate D2E/DX2 analytically ! ! A26 A(5,6,9) 109.6994 calculate D2E/DX2 analytically ! ! A27 A(5,6,10) 109.9927 calculate D2E/DX2 analytically ! ! A28 A(7,6,9) 110.9486 calculate D2E/DX2 analytically ! ! A29 A(7,6,10) 106.0834 calculate D2E/DX2 analytically ! ! A30 A(9,6,10) 107.5965 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 107.9913 calculate D2E/DX2 analytically ! ! A32 A(2,18,19) 94.0361 calculate D2E/DX2 analytically ! ! A33 A(2,18,23) 108.3354 calculate D2E/DX2 analytically ! ! A34 A(2,18,26) 90.5215 calculate D2E/DX2 analytically ! ! A35 A(19,18,23) 108.0408 calculate D2E/DX2 analytically ! ! A36 A(19,18,26) 120.3601 calculate D2E/DX2 analytically ! ! A37 A(23,18,26) 126.4734 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 107.357 calculate D2E/DX2 analytically ! ! A39 A(18,19,25) 131.3505 calculate D2E/DX2 analytically ! ! A40 A(20,19,25) 121.2925 calculate D2E/DX2 analytically ! ! A41 A(19,20,21) 109.1675 calculate D2E/DX2 analytically ! ! A42 A(20,21,22) 121.6875 calculate D2E/DX2 analytically ! ! A43 A(20,21,23) 107.9192 calculate D2E/DX2 analytically ! ! A44 A(22,21,23) 130.3859 calculate D2E/DX2 analytically ! ! A45 A(5,23,18) 110.4923 calculate D2E/DX2 analytically ! ! A46 A(5,23,21) 99.3853 calculate D2E/DX2 analytically ! ! A47 A(5,23,24) 88.4268 calculate D2E/DX2 analytically ! ! A48 A(18,23,21) 106.59 calculate D2E/DX2 analytically ! ! A49 A(18,23,24) 126.5242 calculate D2E/DX2 analytically ! ! A50 A(21,23,24) 119.381 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 31.0283 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -171.5818 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,18) -83.2304 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) 151.5668 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,14) -51.0433 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,18) 37.3081 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -89.4048 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,14) 67.9851 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,18) 156.3365 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -174.2285 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) -5.6682 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,4) 28.934 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,13) -162.5057 calculate D2E/DX2 analytically ! ! D14 D(18,2,3,4) -56.0142 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,13) 112.546 calculate D2E/DX2 analytically ! ! D16 D(1,2,18,19) 60.9002 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,23) 171.4152 calculate D2E/DX2 analytically ! ! D18 D(1,2,18,26) -59.5875 calculate D2E/DX2 analytically ! ! D19 D(3,2,18,19) -67.8283 calculate D2E/DX2 analytically ! ! D20 D(3,2,18,23) 42.6867 calculate D2E/DX2 analytically ! ! D21 D(3,2,18,26) 171.6841 calculate D2E/DX2 analytically ! ! D22 D(14,2,18,19) 174.9653 calculate D2E/DX2 analytically ! ! D23 D(14,2,18,23) -74.5198 calculate D2E/DX2 analytically ! ! D24 D(14,2,18,26) 54.4776 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 2.0734 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 168.6841 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,5) -166.5031 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,12) 0.1076 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 176.3159 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -32.7833 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,23) 60.0919 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) 9.7742 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,11) 160.675 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,23) -106.4498 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) -175.5587 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,9) 60.5329 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -57.6288 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,7) 32.4928 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,9) -91.4156 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,10) 150.4227 calculate D2E/DX2 analytically ! ! D41 D(23,5,6,7) -60.8346 calculate D2E/DX2 analytically ! ! D42 D(23,5,6,9) 175.2569 calculate D2E/DX2 analytically ! ! D43 D(23,5,6,10) 57.0953 calculate D2E/DX2 analytically ! ! D44 D(4,5,23,18) -56.0938 calculate D2E/DX2 analytically ! ! D45 D(4,5,23,21) 55.6661 calculate D2E/DX2 analytically ! ! D46 D(4,5,23,24) 175.1988 calculate D2E/DX2 analytically ! ! D47 D(6,5,23,18) 175.4089 calculate D2E/DX2 analytically ! ! D48 D(6,5,23,21) -72.8312 calculate D2E/DX2 analytically ! ! D49 D(6,5,23,24) 46.7014 calculate D2E/DX2 analytically ! ! D50 D(11,5,23,18) 61.6253 calculate D2E/DX2 analytically ! ! D51 D(11,5,23,21) 173.3852 calculate D2E/DX2 analytically ! ! D52 D(11,5,23,24) -67.0821 calculate D2E/DX2 analytically ! ! D53 D(5,6,7,8) -73.6206 calculate D2E/DX2 analytically ! ! D54 D(9,6,7,8) 49.5903 calculate D2E/DX2 analytically ! ! D55 D(10,6,7,8) 166.1593 calculate D2E/DX2 analytically ! ! D56 D(2,18,19,20) 104.2595 calculate D2E/DX2 analytically ! ! D57 D(2,18,19,25) -75.866 calculate D2E/DX2 analytically ! ! D58 D(23,18,19,20) -6.5125 calculate D2E/DX2 analytically ! ! D59 D(23,18,19,25) 173.362 calculate D2E/DX2 analytically ! ! D60 D(26,18,19,20) -162.7652 calculate D2E/DX2 analytically ! ! D61 D(26,18,19,25) 17.1093 calculate D2E/DX2 analytically ! ! D62 D(2,18,23,5) 7.2514 calculate D2E/DX2 analytically ! ! D63 D(2,18,23,21) -99.786 calculate D2E/DX2 analytically ! ! D64 D(2,18,23,24) 111.1567 calculate D2E/DX2 analytically ! ! D65 D(19,18,23,5) 107.9664 calculate D2E/DX2 analytically ! ! D66 D(19,18,23,21) 0.929 calculate D2E/DX2 analytically ! ! D67 D(19,18,23,24) -148.1282 calculate D2E/DX2 analytically ! ! D68 D(26,18,23,5) -97.6355 calculate D2E/DX2 analytically ! ! D69 D(26,18,23,21) 155.3271 calculate D2E/DX2 analytically ! ! D70 D(26,18,23,24) 6.2698 calculate D2E/DX2 analytically ! ! D71 D(18,19,20,21) 9.8066 calculate D2E/DX2 analytically ! ! D72 D(25,19,20,21) -170.0832 calculate D2E/DX2 analytically ! ! D73 D(19,20,21,22) 171.6253 calculate D2E/DX2 analytically ! ! D74 D(19,20,21,23) -9.2695 calculate D2E/DX2 analytically ! ! D75 D(20,21,23,5) -109.7586 calculate D2E/DX2 analytically ! ! D76 D(20,21,23,18) 5.0435 calculate D2E/DX2 analytically ! ! D77 D(20,21,23,24) 156.7368 calculate D2E/DX2 analytically ! ! D78 D(22,21,23,5) 69.2418 calculate D2E/DX2 analytically ! ! D79 D(22,21,23,18) -175.9561 calculate D2E/DX2 analytically ! ! D80 D(22,21,23,24) -24.2627 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 0.146145 -0.063594 -0.064099 2 6 0 0.086460 0.055378 1.432413 3 6 0 1.219231 -0.039571 2.235426 4 6 0 1.169617 -0.048336 3.633765 5 6 0 -0.035992 -0.004199 4.338813 6 6 0 -0.098823 -0.095427 5.848949 7 8 0 -1.436691 -0.130012 6.334105 8 1 0 -1.810547 0.760239 6.245389 9 1 0 0.460887 0.742962 6.295534 10 1 0 0.370297 -1.023695 6.187345 11 1 0 -0.859688 0.555263 3.898997 12 1 0 2.077288 -0.312911 4.174337 13 1 0 2.162976 -0.299641 1.758694 14 1 0 -0.777522 0.583781 1.826109 15 1 0 0.953695 -0.727415 -0.384252 16 1 0 -0.788753 -0.456728 -0.475096 17 1 0 0.310876 0.925711 -0.514793 18 6 0 -1.122649 -1.777049 2.242434 19 6 0 -0.177314 -2.769378 1.707812 20 8 0 0.581712 -3.250997 2.789398 21 6 0 0.024001 -2.792736 3.978841 22 8 0 0.404474 -3.189414 5.049628 23 6 0 -1.020840 -1.789468 3.637965 24 1 0 -1.817790 -1.591200 4.344294 25 8 0 0.002819 -3.173315 0.589019 26 1 0 -1.985324 -1.476388 1.663323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502420 0.000000 3 C 2.537698 1.391766 0.000000 4 C 3.836916 2.455592 1.399246 0.000000 5 C 4.407078 2.909588 2.449708 1.397331 0.000000 6 C 5.918207 4.422992 3.846808 2.553076 1.514194 7 O 6.591419 5.136238 4.884800 3.753845 2.441102 8 H 6.657101 5.221130 5.089111 4.044224 2.714487 9 H 6.418297 4.925739 4.203798 2.865915 2.152648 10 H 6.328712 4.884090 4.160150 2.847983 2.149771 11 H 4.135314 2.688702 2.728223 2.133719 1.088536 12 H 4.664312 3.408397 2.137838 1.089075 2.142033 13 H 2.728718 2.131763 1.088836 2.136775 3.402904 14 H 2.201168 1.086587 2.131461 2.731033 2.685008 15 H 1.093295 2.159892 2.721461 4.080714 4.879535 16 H 1.094307 2.160288 3.398963 4.569982 4.893378 17 H 1.099539 2.144634 3.052963 4.347038 4.954043 18 C 3.140997 2.340057 2.916039 3.190412 2.952732 19 C 3.250472 2.850380 3.111360 3.595495 3.819470 20 O 4.300198 3.608156 3.320629 3.363870 3.650198 21 C 4.879396 3.820988 3.471022 2.993868 2.812316 22 O 5.998974 4.869707 4.301752 3.529374 3.293154 23 C 4.248033 3.081238 3.169728 2.798152 2.155991 24 H 5.062071 3.849213 4.009785 3.436551 2.386086 25 O 3.180797 3.338078 3.743083 4.516347 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 0.969631 0.000000 9 H 1.102546 2.089108 2.272052 0.000000 10 H 1.093739 2.021240 2.818132 1.772283 0.000000 11 H 2.191946 2.594665 2.540020 2.742724 3.040149 12 H 2.754466 4.128692 4.533891 2.868292 2.733356 13 H 4.678421 5.824153 6.086268 4.956515 4.832277 14 H 4.135844 4.611511 4.541841 4.640556 4.787676 15 H 6.352952 7.155918 7.335277 6.857434 6.604091 16 H 6.371820 6.847758 6.905794 6.988726 6.786234 17 H 6.458157 7.146744 7.087163 6.814430 6.980141 18 C 4.108896 4.421892 4.789017 5.028485 4.284711 19 C 4.930030 5.473105 5.976224 5.813005 4.838750 20 O 4.447652 5.136093 5.810059 5.315947 4.068368 21 C 3.284489 3.843305 4.596351 4.249600 2.850775 22 O 3.234962 3.794696 4.683580 4.125415 2.446612 23 C 2.933998 3.193102 3.731394 3.958710 3.003499 24 H 2.730600 2.497930 3.023818 3.801055 2.916611 25 O 6.095129 6.658822 7.124301 6.936236 6.008091 26 H 4.794310 4.891823 5.101801 5.689186 5.120610 11 12 13 14 15 11 H 0.000000 12 H 3.074957 0.000000 13 H 3.801086 2.417198 0.000000 14 H 2.074713 3.803704 3.071075 0.000000 15 H 4.824919 4.713279 2.497512 3.098716 0.000000 16 H 4.490195 5.463707 3.705024 2.525535 1.765687 17 H 4.581375 5.161621 3.178130 2.604102 1.778506 18 C 2.872809 4.014417 3.634841 2.421974 3.508905 19 C 4.039823 4.147433 3.402814 3.408507 3.134570 20 O 4.218585 3.575913 3.503319 4.181024 4.071718 21 C 3.463579 3.225483 3.964819 4.083817 4.915940 22 O 4.116390 3.440743 4.719466 5.101489 5.990837 23 C 2.364714 3.473659 3.985966 2.995720 4.604886 24 H 2.392395 4.102992 4.919345 3.486253 5.548550 25 O 5.059859 5.033869 3.780532 4.031760 2.798901 26 H 3.223802 4.915656 4.313029 2.393654 3.659420 16 17 18 19 20 16 H 0.000000 17 H 1.766889 0.000000 18 C 3.039688 4.118520 0.000000 19 C 3.238410 4.339584 1.471121 0.000000 20 O 4.510325 5.332534 2.318736 1.406379 0.000000 21 C 5.094611 5.839683 2.315499 2.280054 1.391337 22 O 6.278052 6.921401 3.493883 3.417987 2.268004 23 C 4.329819 5.137224 1.399295 2.323198 2.329013 24 H 5.056923 5.871694 2.221616 3.321190 3.306091 25 O 3.023040 4.256209 2.439266 1.203043 2.276581 26 H 2.654114 3.973261 1.081653 2.223219 3.317672 21 22 23 24 25 21 C 0.000000 22 O 1.203618 0.000000 23 C 1.488098 2.446254 0.000000 24 H 2.229225 2.826702 1.083209 0.000000 25 O 3.411185 4.478685 3.501283 4.463161 0.000000 26 H 3.336432 4.484713 2.219788 2.688653 2.826023 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 -2.926508 -1.807483 -0.232124 2 6 0 -1.437086 -1.653864 -0.108459 3 6 0 -0.804887 -1.460180 1.116214 4 6 0 0.564193 -1.198976 1.239832 5 6 0 1.403238 -1.069561 0.129972 6 6 0 2.867941 -0.706743 0.255631 7 8 0 3.493661 -0.534267 -1.011330 8 1 0 3.613951 -1.410937 -1.407771 9 1 0 3.390610 -1.472408 0.852442 10 1 0 2.973113 0.248392 0.778052 11 1 0 1.173737 -1.666673 -0.750765 12 1 0 0.935939 -0.876924 2.211517 13 1 0 -1.429499 -1.326313 1.997975 14 1 0 -0.853966 -2.069471 -0.925718 15 1 0 -3.455894 -1.243397 0.540437 16 1 0 -3.288674 -1.458700 -1.204078 17 1 0 -3.205238 -2.867152 -0.140499 18 6 0 -0.837880 0.339255 -1.178176 19 6 0 -1.652911 1.182528 -0.290026 20 8 0 -0.775153 1.820654 0.604535 21 6 0 0.535534 1.604862 0.190587 22 8 0 1.463116 2.172124 0.706823 23 6 0 0.509852 0.597718 -0.904601 24 1 0 1.329875 0.560113 -1.611346 25 8 0 -2.839985 1.372120 -0.242876 26 1 0 -1.245981 -0.026913 -2.110564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0252699 0.5810198 0.4475918 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 929.4638680017 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= 9.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556231/Gau-23586.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) = -689.098869842 A.U. after 1 cycles NFock= 1 Conv=0.85D-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=390758399. 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= 2.01D+02 8.93D+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= 4.83D+01 9.11D-01. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 5.19D-01 1.02D-01. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 1.81D-03 5.73D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 3.18D-06 3.30D-04. 66 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 3.68D-09 9.49D-06. 3 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 3.29D-12 1.35D-07. 3 vectors produced by pass 7 Test12= 1.17D-14 1.23D-09 XBig12= 2.86D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 462 with 81 vectors. Isotropic polarizability for W= 0.000000 121.37 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 -- -19.20056 -19.16490 -19.14698 -19.14335 -10.32439 Alpha occ. eigenvalues -- -10.32179 -10.25066 -10.23268 -10.23087 -10.22528 Alpha occ. eigenvalues -- -10.22166 -10.21371 -10.21029 -10.19682 -1.12084 Alpha occ. eigenvalues -- -1.05582 -1.03627 -1.01746 -0.85226 -0.81114 Alpha occ. eigenvalues -- -0.79069 -0.73040 -0.68530 -0.66029 -0.62509 Alpha occ. eigenvalues -- -0.61503 -0.56881 -0.55376 -0.52714 -0.49938 Alpha occ. eigenvalues -- -0.49423 -0.48041 -0.47594 -0.45624 -0.44910 Alpha occ. eigenvalues -- -0.43836 -0.42633 -0.42406 -0.42009 -0.40171 Alpha occ. eigenvalues -- -0.39454 -0.38787 -0.38487 -0.36803 -0.36436 Alpha occ. eigenvalues -- -0.34424 -0.31488 -0.29633 -0.29341 -0.27342 Alpha occ. eigenvalues -- -0.26466 -0.24358 Alpha virt. eigenvalues -- -0.06927 -0.04773 0.02017 0.05013 0.05684 Alpha virt. eigenvalues -- 0.07321 0.09493 0.10674 0.10909 0.12913 Alpha virt. eigenvalues -- 0.13247 0.14864 0.15964 0.16428 0.17271 Alpha virt. eigenvalues -- 0.17786 0.18717 0.21070 0.21270 0.24137 Alpha virt. eigenvalues -- 0.25076 0.25319 0.25640 0.27534 0.30713 Alpha virt. eigenvalues -- 0.33396 0.36179 0.38846 0.41362 0.42655 Alpha virt. eigenvalues -- 0.45042 0.46732 0.48660 0.50026 0.52481 Alpha virt. eigenvalues -- 0.53252 0.54329 0.55259 0.56989 0.57739 Alpha virt. eigenvalues -- 0.59346 0.59605 0.62520 0.63311 0.65591 Alpha virt. eigenvalues -- 0.65884 0.68023 0.68490 0.70505 0.71507 Alpha virt. eigenvalues -- 0.72255 0.74162 0.75700 0.77109 0.78659 Alpha virt. eigenvalues -- 0.79125 0.81407 0.82364 0.82603 0.83281 Alpha virt. eigenvalues -- 0.83732 0.85577 0.87119 0.87757 0.88431 Alpha virt. eigenvalues -- 0.90184 0.90698 0.91805 0.93847 0.95340 Alpha virt. eigenvalues -- 0.96187 0.96764 0.97565 1.00362 1.02594 Alpha virt. eigenvalues -- 1.03130 1.04491 1.05867 1.06558 1.09675 Alpha virt. eigenvalues -- 1.09883 1.11149 1.13525 1.15288 1.17192 Alpha virt. eigenvalues -- 1.19032 1.24583 1.25244 1.26137 1.31957 Alpha virt. eigenvalues -- 1.34955 1.36033 1.37289 1.38199 1.42300 Alpha virt. eigenvalues -- 1.44162 1.46897 1.48631 1.50341 1.51576 Alpha virt. eigenvalues -- 1.55134 1.60443 1.60914 1.66142 1.66486 Alpha virt. eigenvalues -- 1.69938 1.71561 1.75542 1.76927 1.77662 Alpha virt. eigenvalues -- 1.79221 1.79857 1.81405 1.82349 1.82503 Alpha virt. eigenvalues -- 1.82880 1.86657 1.87906 1.90251 1.91511 Alpha virt. eigenvalues -- 1.94495 1.95549 1.95894 1.97017 2.02862 Alpha virt. eigenvalues -- 2.04681 2.06091 2.07046 2.08465 2.08992 Alpha virt. eigenvalues -- 2.10483 2.12088 2.12825 2.17794 2.19567 Alpha virt. eigenvalues -- 2.22249 2.25516 2.27643 2.28589 2.30156 Alpha virt. eigenvalues -- 2.32020 2.35258 2.35889 2.37312 2.37748 Alpha virt. eigenvalues -- 2.42617 2.47435 2.48543 2.49773 2.55902 Alpha virt. eigenvalues -- 2.60369 2.64992 2.67134 2.67952 2.69288 Alpha virt. eigenvalues -- 2.72583 2.73110 2.76206 2.79540 2.82951 Alpha virt. eigenvalues -- 2.85175 2.90727 2.93398 3.00301 3.03321 Alpha virt. eigenvalues -- 3.09576 3.14854 3.23709 3.76738 4.03390 Alpha virt. eigenvalues -- 4.07769 4.13241 4.19885 4.26206 4.31349 Alpha virt. eigenvalues -- 4.34398 4.43881 4.46779 4.53659 4.56708 Alpha virt. eigenvalues -- 4.62636 4.92378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100536 0.363048 -0.033590 0.005364 0.000373 -0.000008 2 C 0.363048 4.969505 0.546599 -0.036884 -0.023244 0.000397 3 C -0.033590 0.546599 4.859621 0.513951 -0.025861 0.003883 4 C 0.005364 -0.036884 0.513951 4.960052 0.442434 -0.027848 5 C 0.000373 -0.023244 -0.025861 0.442434 5.208041 0.332488 6 C -0.000008 0.000397 0.003883 -0.027848 0.332488 4.896009 7 O 0.000000 0.000010 -0.000100 0.003979 -0.039541 0.240839 8 H 0.000000 0.000001 -0.000009 0.000061 -0.003042 -0.029107 9 H 0.000000 0.000007 -0.000168 0.001307 -0.053945 0.359378 10 H 0.000000 0.000039 -0.000128 -0.002202 -0.041639 0.369982 11 H 0.000013 0.006386 -0.013933 -0.028621 0.354027 -0.047906 12 H -0.000128 0.005887 -0.039754 0.374765 -0.065573 -0.005467 13 H -0.006754 -0.057069 0.370223 -0.040242 0.005233 -0.000079 14 H -0.048859 0.364899 -0.041015 -0.012539 0.006151 0.000015 15 H 0.378246 -0.033666 -0.005472 0.000196 0.000030 0.000000 16 H 0.373184 -0.029506 0.002466 -0.000125 0.000014 -0.000000 17 H 0.357313 -0.028459 -0.003294 -0.000236 0.000000 0.000000 18 C -0.012671 0.096858 -0.002383 -0.029006 -0.022990 0.001658 19 C -0.002218 0.001644 -0.002911 -0.000694 0.000145 -0.000009 20 O 0.000056 -0.002606 0.003849 0.002416 -0.001496 0.000035 21 C -0.000006 0.000043 -0.001521 -0.002475 -0.004270 -0.001343 22 O 0.000000 0.000017 0.000088 -0.001929 -0.003361 -0.005105 23 C 0.001243 -0.017065 -0.023636 -0.012845 0.116721 -0.011857 24 H -0.000018 0.000651 0.000335 0.002435 -0.017028 -0.006011 25 O 0.002437 -0.004706 -0.001484 0.000106 0.000010 0.000000 26 H -0.000326 -0.007247 0.000643 0.000457 0.000605 -0.000038 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000013 -0.000128 2 C 0.000010 0.000001 0.000007 0.000039 0.006386 0.005887 3 C -0.000100 -0.000009 -0.000168 -0.000128 -0.013933 -0.039754 4 C 0.003979 0.000061 0.001307 -0.002202 -0.028621 0.374765 5 C -0.039541 -0.003042 -0.053945 -0.041639 0.354027 -0.065573 6 C 0.240839 -0.029107 0.359378 0.369982 -0.047906 -0.005467 7 O 8.218918 0.233980 -0.030909 -0.032898 0.001847 0.000053 8 H 0.233980 0.403583 -0.008088 0.006443 0.004309 0.000020 9 H -0.030909 -0.008088 0.615306 -0.034056 0.000757 0.001209 10 H -0.032898 0.006443 -0.034056 0.509333 0.004426 0.002440 11 H 0.001847 0.004309 0.000757 0.004426 0.583198 0.005517 12 H 0.000053 0.000020 0.001209 0.002440 0.005517 0.574202 13 H 0.000000 -0.000000 -0.000002 0.000004 -0.000005 -0.007024 14 H -0.000008 -0.000009 0.000003 -0.000001 0.006106 -0.000015 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 0.000087 -0.000021 -0.000028 0.000149 -0.006636 -0.000189 19 C -0.000001 0.000000 -0.000001 0.000013 0.000003 -0.000004 20 O -0.000000 -0.000000 0.000000 0.000083 -0.000030 -0.000238 21 C -0.000461 0.000018 0.000079 0.001832 0.001449 0.001236 22 O -0.000051 -0.000010 0.000102 0.017787 0.000070 0.000145 23 C -0.008708 0.000085 0.001254 -0.006663 -0.021225 0.000421 24 H 0.021957 -0.000790 0.000577 -0.000389 -0.003426 -0.000053 25 O 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000002 26 H -0.000000 0.000000 0.000000 -0.000004 0.000322 0.000005 13 14 15 16 17 18 1 C -0.006754 -0.048859 0.378246 0.373184 0.357313 -0.012671 2 C -0.057069 0.364899 -0.033666 -0.029506 -0.028459 0.096858 3 C 0.370223 -0.041015 -0.005472 0.002466 -0.003294 -0.002383 4 C -0.040242 -0.012539 0.000196 -0.000125 -0.000236 -0.029006 5 C 0.005233 0.006151 0.000030 0.000014 0.000000 -0.022990 6 C -0.000079 0.000015 0.000000 -0.000000 0.000000 0.001658 7 O 0.000000 -0.000008 0.000000 0.000000 -0.000000 0.000087 8 H -0.000000 -0.000009 -0.000000 -0.000000 0.000000 -0.000021 9 H -0.000002 0.000003 0.000000 0.000000 -0.000000 -0.000028 10 H 0.000004 -0.000001 -0.000000 -0.000000 0.000000 0.000149 11 H -0.000005 0.006106 0.000004 -0.000003 0.000006 -0.006636 12 H -0.007024 -0.000015 -0.000004 0.000003 0.000000 -0.000189 13 H 0.574224 0.005543 0.004642 0.000016 0.000402 0.000636 14 H 0.005543 0.583109 0.004278 -0.002295 -0.000152 -0.012258 15 H 0.004642 0.004278 0.517425 -0.025956 -0.026939 -0.001278 16 H 0.000016 -0.002295 -0.025956 0.540065 -0.030098 -0.001958 17 H 0.000402 -0.000152 -0.026939 -0.030098 0.565844 0.000837 18 C 0.000636 -0.012258 -0.001278 -0.001958 0.000837 5.381864 19 C 0.000580 0.000749 0.000668 -0.000787 0.000225 0.341456 20 O -0.000068 -0.000009 -0.000060 0.000028 -0.000001 -0.098640 21 C -0.000063 0.000060 0.000013 -0.000004 -0.000001 -0.033768 22 O 0.000001 0.000000 0.000000 -0.000000 0.000000 0.003662 23 C -0.000090 -0.005278 -0.000053 0.000197 -0.000026 0.373526 24 H 0.000006 0.000102 -0.000000 -0.000004 0.000000 -0.027255 25 O -0.000064 0.000079 0.003865 0.001792 0.000110 -0.073258 26 H -0.000051 -0.003433 -0.000125 0.002466 -0.000008 0.357278 19 20 21 22 23 24 1 C -0.002218 0.000056 -0.000006 0.000000 0.001243 -0.000018 2 C 0.001644 -0.002606 0.000043 0.000017 -0.017065 0.000651 3 C -0.002911 0.003849 -0.001521 0.000088 -0.023636 0.000335 4 C -0.000694 0.002416 -0.002475 -0.001929 -0.012845 0.002435 5 C 0.000145 -0.001496 -0.004270 -0.003361 0.116721 -0.017028 6 C -0.000009 0.000035 -0.001343 -0.005105 -0.011857 -0.006011 7 O -0.000001 -0.000000 -0.000461 -0.000051 -0.008708 0.021957 8 H 0.000000 -0.000000 0.000018 -0.000010 0.000085 -0.000790 9 H -0.000001 0.000000 0.000079 0.000102 0.001254 0.000577 10 H 0.000013 0.000083 0.001832 0.017787 -0.006663 -0.000389 11 H 0.000003 -0.000030 0.001449 0.000070 -0.021225 -0.003426 12 H -0.000004 -0.000238 0.001236 0.000145 0.000421 -0.000053 13 H 0.000580 -0.000068 -0.000063 0.000001 -0.000090 0.000006 14 H 0.000749 -0.000009 0.000060 0.000000 -0.005278 0.000102 15 H 0.000668 -0.000060 0.000013 0.000000 -0.000053 -0.000000 16 H -0.000787 0.000028 -0.000004 -0.000000 0.000197 -0.000004 17 H 0.000225 -0.000001 -0.000001 0.000000 -0.000026 0.000000 18 C 0.341456 -0.098640 -0.033768 0.003662 0.373526 -0.027255 19 C 4.293732 0.214393 -0.024745 0.000088 -0.030011 0.003294 20 O 0.214393 8.345194 0.229608 -0.062995 -0.100393 0.002296 21 C -0.024745 0.229608 4.306920 0.584769 0.326818 -0.025387 22 O 0.000088 -0.062995 0.584769 7.999585 -0.074854 0.000271 23 C -0.030011 -0.100393 0.326818 -0.074854 5.415630 0.344987 24 H 0.003294 0.002296 -0.025387 0.000271 0.344987 0.498031 25 O 0.597371 -0.064444 0.000072 -0.000026 0.003462 -0.000029 26 H -0.027582 0.002727 0.003845 -0.000037 -0.030895 -0.002128 25 26 1 C 0.002437 -0.000326 2 C -0.004706 -0.007247 3 C -0.001484 0.000643 4 C 0.000106 0.000457 5 C 0.000010 0.000605 6 C 0.000000 -0.000038 7 O 0.000000 -0.000000 8 H -0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 -0.000004 11 H 0.000001 0.000322 12 H 0.000002 0.000005 13 H -0.000064 -0.000051 14 H 0.000079 -0.003433 15 H 0.003865 -0.000125 16 H 0.001792 0.002466 17 H 0.000110 -0.000008 18 C -0.073258 0.357278 19 C 0.597371 -0.027582 20 O -0.064444 0.002727 21 C 0.000072 0.003845 22 O -0.000026 -0.000037 23 C 0.003462 -0.030895 24 H -0.000029 -0.002128 25 O 8.001455 0.000133 26 H 0.000133 0.532475 Mulliken charges: 1 1 C -0.477235 2 C -0.115542 3 C -0.106400 4 C -0.111878 5 C -0.164281 6 C -0.069907 7 O -0.608990 8 H 0.392576 9 H 0.147218 10 H 0.205449 11 H 0.153345 12 H 0.152545 13 H 0.150000 14 H 0.154778 15 H 0.184188 16 H 0.170506 17 H 0.164476 18 C -0.235669 19 C 0.634601 20 O -0.469704 21 C 0.637282 22 O -0.458216 23 C -0.240747 24 H 0.207575 25 O -0.466884 26 H 0.170917 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041934 2 C 0.039236 3 C 0.043599 4 C 0.040666 5 C -0.010937 6 C 0.282760 7 O -0.216414 18 C -0.064753 19 C 0.634601 20 O -0.469704 21 C 0.637282 22 O -0.458216 23 C -0.033173 25 O -0.466884 APT charges: 1 1 C 0.000810 2 C 0.193306 3 C -0.101269 4 C -0.069531 5 C 0.043145 6 C 0.461447 7 O -0.565031 8 H 0.246737 9 H -0.088527 10 H 0.028334 11 H -0.021266 12 H 0.040251 13 H 0.033749 14 H -0.017942 15 H 0.017068 16 H 0.012145 17 H -0.024139 18 C -0.167669 19 C 1.083055 20 O -0.753886 21 C 1.030728 22 O -0.686289 23 C -0.115179 24 H 0.089134 25 O -0.710653 26 H 0.041472 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005884 2 C 0.175364 3 C -0.067521 4 C -0.029279 5 C 0.021879 6 C 0.401254 7 O -0.318294 18 C -0.126197 19 C 1.083055 20 O -0.753886 21 C 1.030728 22 O -0.686289 23 C -0.026045 25 O -0.710653 Electronic spatial extent (au): = 2630.4164 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1046 Y= -6.3490 Z= -1.6983 Tot= 6.6644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.5866 YY= -84.9100 ZZ= -75.9843 XY= -2.0067 XZ= 0.0769 YZ= -0.8930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4263 YY= -1.7497 ZZ= 7.1760 XY= -2.0067 XZ= 0.0769 YZ= -0.8930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.1589 YYY= -6.0107 ZZZ= -2.7467 XYY= 9.0348 XXY= -47.2313 XXZ= 3.2652 XZZ= 2.8566 YZZ= -3.9129 YYZ= -17.8580 XYZ= 4.2953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2025.6778 YYYY= -1020.6829 ZZZZ= -362.1948 XXXY= -36.3940 XXXZ= -11.3656 YYYX= -34.9981 YYYZ= 11.1074 ZZZX= -15.2511 ZZZY= 15.2542 XXYY= -465.3231 XXZZ= -359.7655 YYZZ= -231.0788 XXYZ= 28.6732 YYXZ= -25.7965 ZZXY= -18.3083 N-N= 9.294638680017D+02 E-N=-3.466670271172D+03 KE= 6.828810768138D+02 Exact polarizability: 153.680 6.323 112.421 7.364 -4.350 98.002 Approx polarizability: 255.299 11.211 190.458 19.621 -18.424 176.091 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 --- -457.7767 -5.8413 -5.0016 0.0005 0.0009 0.0014 Low frequencies --- 5.2898 41.8769 79.3501 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 73.7983435 21.1389708 16.3941648 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 -- -457.7767 41.8328 79.3491 Red. masses -- 8.0846 4.8961 5.0231 Frc consts -- 0.9982 0.0050 0.0186 IR Inten -- 2.8093 1.1483 1.8281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.03 0.03 -0.06 -0.19 -0.07 0.02 0.04 2 6 -0.06 -0.26 0.16 0.02 0.01 -0.11 -0.06 -0.04 0.02 3 6 -0.06 -0.01 -0.03 -0.05 -0.01 -0.06 -0.04 -0.04 0.01 4 6 0.07 0.00 -0.01 -0.06 0.01 0.01 -0.04 -0.05 0.00 5 6 0.15 -0.32 0.21 -0.01 -0.00 0.05 -0.03 -0.07 0.01 6 6 0.07 -0.05 0.05 -0.02 0.04 0.10 -0.04 -0.05 0.06 7 8 -0.03 -0.00 -0.00 0.04 -0.05 0.12 -0.09 0.41 0.09 8 1 0.04 -0.00 0.01 0.08 -0.09 0.20 0.00 0.54 -0.18 9 1 0.26 0.08 0.05 -0.04 0.11 0.20 0.02 -0.24 -0.23 10 1 -0.05 0.00 -0.01 -0.07 0.09 0.02 -0.06 -0.23 0.38 11 1 -0.04 0.13 -0.03 0.03 0.01 0.03 -0.01 -0.10 0.02 12 1 -0.05 0.18 -0.03 -0.11 0.00 0.03 -0.04 -0.03 -0.00 13 1 -0.02 0.20 -0.03 -0.10 -0.03 -0.10 -0.03 -0.01 0.02 14 1 -0.02 0.15 -0.01 0.08 0.01 -0.07 -0.08 -0.06 0.02 15 1 -0.03 -0.09 0.05 -0.04 0.17 -0.41 -0.04 0.04 0.05 16 1 0.07 0.09 0.04 0.11 -0.37 -0.33 -0.07 0.04 0.05 17 1 -0.19 -0.04 -0.13 0.05 -0.03 0.12 -0.11 0.03 0.04 18 6 0.07 0.31 -0.20 -0.09 -0.01 0.05 -0.00 -0.05 -0.01 19 6 0.00 0.03 0.00 -0.01 -0.00 0.14 0.05 -0.00 -0.01 20 8 -0.01 -0.00 0.03 0.07 0.01 0.03 0.08 -0.01 -0.04 21 6 -0.02 0.04 -0.03 0.04 0.03 -0.11 0.07 -0.07 -0.06 22 8 0.00 -0.02 0.01 0.08 0.07 -0.23 0.10 -0.09 -0.09 23 6 -0.13 0.34 -0.25 -0.07 0.01 -0.08 0.01 -0.09 -0.03 24 1 0.14 -0.19 0.10 -0.11 -0.06 -0.12 0.01 -0.13 -0.03 25 8 -0.00 -0.02 0.01 -0.01 -0.03 0.27 0.05 0.04 0.01 26 1 -0.04 -0.11 0.02 -0.17 0.05 0.06 -0.03 -0.05 0.01 4 5 6 A A A Frequencies -- 94.6613 122.2780 132.4191 Red. masses -- 1.1744 4.0053 5.6101 Frc consts -- 0.0062 0.0353 0.0580 IR Inten -- 0.1520 0.5430 1.7394 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.09 0.22 0.15 0.03 -0.16 0.05 2 6 0.01 0.01 0.01 -0.05 0.07 -0.01 0.03 -0.10 -0.01 3 6 -0.00 0.04 0.01 0.05 -0.02 -0.05 0.07 -0.22 -0.01 4 6 0.00 0.03 0.01 0.07 -0.08 -0.11 0.07 -0.21 -0.02 5 6 0.00 -0.01 0.01 0.07 -0.03 -0.10 0.04 -0.08 -0.02 6 6 0.01 -0.02 -0.02 0.05 0.01 0.04 0.03 -0.02 0.01 7 8 -0.03 0.02 -0.03 0.23 0.01 0.14 0.06 -0.01 0.02 8 1 -0.04 0.03 -0.06 0.32 0.01 0.17 0.10 -0.01 0.03 9 1 0.02 -0.03 -0.06 -0.01 0.05 0.14 0.04 0.00 0.03 10 1 0.02 -0.03 0.00 -0.06 0.03 0.03 -0.02 -0.02 0.00 11 1 -0.01 -0.01 0.01 0.10 0.03 -0.15 0.05 0.01 -0.08 12 1 0.01 0.05 0.00 0.10 -0.15 -0.10 0.09 -0.32 0.01 13 1 -0.00 0.08 0.00 0.12 -0.02 -0.01 0.10 -0.34 0.03 14 1 0.03 -0.02 0.03 -0.16 0.02 -0.06 0.01 -0.02 -0.06 15 1 -0.01 0.45 -0.35 0.06 0.40 0.11 0.02 0.04 -0.10 16 1 0.11 -0.51 -0.23 -0.14 0.10 0.13 0.02 -0.43 -0.05 17 1 -0.04 0.07 0.55 -0.20 0.26 0.35 0.04 -0.14 0.34 18 6 0.01 0.01 -0.02 -0.06 -0.01 -0.03 -0.08 -0.01 0.11 19 6 0.00 -0.01 -0.01 -0.05 -0.04 -0.00 -0.05 0.16 -0.01 20 8 -0.01 -0.02 0.00 -0.05 -0.07 0.01 -0.04 0.23 -0.08 21 6 -0.00 -0.02 0.02 -0.05 -0.03 -0.03 -0.04 0.07 0.00 22 8 -0.01 -0.04 0.05 -0.05 -0.03 -0.03 -0.01 0.04 -0.01 23 6 0.00 0.01 -0.00 -0.05 0.02 -0.07 -0.07 -0.01 0.07 24 1 0.02 0.01 0.01 -0.07 0.05 -0.09 -0.09 -0.04 0.06 25 8 -0.00 -0.01 -0.02 -0.05 -0.04 0.01 -0.03 0.27 -0.09 26 1 0.01 0.00 -0.02 -0.07 0.01 -0.03 -0.09 -0.02 0.12 7 8 9 A A A Frequencies -- 146.2381 156.4725 177.3716 Red. masses -- 5.2493 4.6242 5.4764 Frc consts -- 0.0661 0.0667 0.1015 IR Inten -- 0.8426 1.7099 4.2264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.14 -0.02 0.14 0.19 -0.14 0.02 -0.12 0.02 2 6 -0.02 -0.01 -0.00 0.14 0.16 -0.02 -0.00 0.03 0.00 3 6 -0.01 -0.09 -0.00 0.07 0.07 0.04 -0.00 0.13 -0.01 4 6 0.00 -0.14 0.01 0.08 -0.03 0.11 -0.01 0.12 -0.07 5 6 -0.02 -0.07 0.00 0.12 -0.15 0.13 -0.03 0.03 -0.10 6 6 0.02 -0.20 -0.01 0.10 -0.11 0.01 0.02 -0.20 -0.01 7 8 -0.06 -0.00 -0.02 -0.06 0.03 -0.05 0.13 -0.00 0.08 8 1 -0.16 0.07 -0.20 -0.05 0.06 -0.13 0.00 0.07 -0.13 9 1 0.00 -0.35 -0.20 0.21 -0.14 -0.11 -0.13 -0.43 -0.16 10 1 0.13 -0.30 0.16 0.12 -0.15 0.08 0.14 -0.34 0.23 11 1 -0.07 0.01 -0.04 0.05 -0.09 0.11 -0.07 -0.00 -0.07 12 1 0.02 -0.22 0.03 0.07 -0.03 0.11 0.04 0.16 -0.10 13 1 -0.00 -0.10 0.01 0.02 0.12 0.00 0.00 0.17 -0.01 14 1 -0.05 -0.02 -0.02 0.17 0.05 0.05 0.02 0.01 0.03 15 1 0.01 0.28 -0.09 0.09 0.04 -0.08 -0.04 -0.26 0.08 16 1 0.02 0.09 -0.06 0.20 0.38 -0.10 -0.05 -0.09 0.06 17 1 -0.16 0.18 0.09 0.13 0.17 -0.37 0.16 -0.17 -0.07 18 6 0.12 0.00 0.03 -0.10 -0.12 0.09 -0.03 0.03 -0.01 19 6 0.04 -0.05 0.01 -0.08 0.00 0.03 -0.04 0.04 -0.01 20 8 -0.03 0.09 -0.03 -0.08 0.02 -0.03 -0.02 0.25 -0.18 21 6 -0.00 0.15 0.02 -0.06 -0.04 -0.04 -0.01 0.04 -0.02 22 8 -0.06 0.32 -0.06 -0.05 -0.08 -0.02 0.02 -0.14 0.13 23 6 0.10 0.04 0.11 -0.11 -0.01 -0.03 -0.02 0.03 -0.02 24 1 0.13 0.05 0.15 -0.10 -0.10 -0.02 -0.03 0.05 -0.03 25 8 0.01 -0.21 0.02 -0.08 0.04 -0.01 -0.06 -0.16 0.15 26 1 0.18 -0.03 0.02 -0.13 -0.10 0.09 -0.04 0.00 0.01 10 11 12 A A A Frequencies -- 186.9408 292.7955 300.8647 Red. masses -- 4.0564 2.2943 2.0749 Frc consts -- 0.0835 0.1159 0.1107 IR Inten -- 4.7049 9.2372 54.1196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.14 -0.01 -0.02 0.04 -0.14 -0.05 -0.07 0.04 2 6 -0.02 -0.02 -0.01 -0.03 -0.12 0.16 -0.05 0.09 -0.08 3 6 -0.00 -0.12 -0.01 -0.02 0.03 0.12 -0.04 0.12 -0.08 4 6 -0.00 -0.10 0.04 0.01 0.02 -0.04 -0.02 -0.01 -0.03 5 6 0.02 -0.00 0.06 -0.03 -0.03 -0.09 0.06 -0.15 0.02 6 6 -0.04 0.23 0.01 -0.03 0.01 -0.07 0.03 0.01 -0.01 7 8 -0.10 -0.00 -0.06 0.08 0.02 -0.02 -0.04 0.02 -0.05 8 1 0.05 -0.09 0.18 0.54 -0.00 0.18 0.73 -0.03 0.30 9 1 0.10 0.47 0.20 -0.04 0.05 -0.02 0.15 0.12 0.02 10 1 -0.18 0.38 -0.24 -0.11 0.02 -0.07 -0.09 0.05 -0.06 11 1 0.07 0.01 0.04 -0.03 -0.05 -0.08 0.08 -0.13 0.01 12 1 -0.05 -0.13 0.06 0.09 0.12 -0.10 -0.06 0.05 -0.03 13 1 -0.01 -0.16 -0.00 0.05 0.18 0.14 -0.05 0.22 -0.11 14 1 -0.05 -0.01 -0.04 0.04 -0.13 0.21 -0.07 0.01 -0.05 15 1 0.04 0.22 -0.02 -0.15 0.07 -0.26 -0.05 -0.13 0.08 16 1 0.01 0.18 -0.01 0.28 0.14 -0.22 -0.19 -0.15 0.06 17 1 -0.17 0.18 -0.00 -0.18 0.07 -0.28 0.11 -0.11 0.10 18 6 0.03 -0.02 -0.00 0.00 -0.02 0.04 0.02 -0.04 0.05 19 6 0.02 -0.01 -0.02 -0.00 -0.01 0.01 0.02 -0.00 0.02 20 8 0.02 0.17 -0.15 0.00 0.02 0.00 0.00 0.02 -0.00 21 6 0.03 -0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.00 0.03 22 8 0.05 -0.13 0.09 -0.01 0.02 -0.00 -0.01 0.05 0.02 23 6 0.02 -0.02 0.00 -0.00 -0.04 0.05 0.02 -0.03 0.05 24 1 0.04 -0.09 0.03 -0.02 -0.03 0.03 0.02 -0.07 0.06 25 8 0.00 -0.15 0.08 0.00 0.02 0.00 0.01 -0.01 -0.00 26 1 0.03 -0.07 0.02 -0.00 -0.11 0.07 0.04 0.00 0.03 13 14 15 A A A Frequencies -- 320.1435 347.4023 388.2524 Red. masses -- 2.7486 1.8533 3.2875 Frc consts -- 0.1660 0.1318 0.2920 IR Inten -- 16.8626 63.3917 7.4367 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.01 0.05 0.06 0.05 -0.13 -0.04 -0.06 2 6 0.06 0.18 0.07 0.07 -0.11 -0.06 -0.12 0.10 0.04 3 6 0.03 -0.01 0.11 0.03 -0.09 -0.04 -0.04 -0.08 0.05 4 6 0.04 -0.13 0.02 -0.02 0.10 0.02 -0.02 -0.02 0.08 5 6 -0.10 -0.02 -0.07 -0.03 0.10 0.02 0.05 0.16 0.11 6 6 -0.13 -0.02 0.00 -0.00 -0.06 0.02 0.16 -0.01 -0.02 7 8 -0.08 -0.00 0.04 -0.08 -0.01 -0.02 0.07 0.01 -0.09 8 1 0.47 -0.03 0.28 0.70 -0.05 0.32 0.37 -0.01 0.05 9 1 -0.15 -0.01 0.03 -0.07 -0.20 -0.11 0.10 -0.16 -0.17 10 1 -0.19 -0.03 0.03 0.13 -0.15 0.15 0.38 -0.08 0.08 11 1 -0.12 0.05 -0.11 -0.03 0.06 0.05 0.03 0.20 0.09 12 1 0.21 -0.33 0.02 -0.09 0.16 0.03 -0.07 -0.21 0.16 13 1 0.07 -0.18 0.17 -0.03 -0.14 -0.08 0.01 -0.30 0.12 14 1 0.11 0.27 0.07 0.03 -0.10 -0.09 -0.11 0.22 -0.01 15 1 -0.03 -0.12 -0.01 0.21 0.14 0.10 -0.29 -0.09 -0.13 16 1 0.08 -0.11 -0.01 0.01 0.13 0.09 -0.06 -0.11 -0.11 17 1 0.29 -0.08 0.01 -0.11 0.10 0.07 -0.01 -0.08 -0.07 18 6 0.01 0.10 -0.09 -0.01 0.00 -0.01 -0.01 0.05 0.01 19 6 0.00 0.02 -0.04 -0.01 0.00 -0.00 -0.02 0.01 0.00 20 8 0.01 -0.03 0.00 -0.00 -0.01 -0.00 -0.02 0.01 0.05 21 6 0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.00 0.00 0.01 22 8 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.09 -0.07 -0.08 23 6 0.01 0.06 -0.06 -0.01 0.02 -0.02 -0.02 0.03 0.02 24 1 0.02 0.06 -0.05 -0.02 0.02 -0.04 -0.02 0.05 0.02 25 8 -0.01 -0.04 -0.01 -0.01 0.02 0.01 -0.04 -0.08 -0.08 26 1 0.01 0.10 -0.09 -0.02 0.01 -0.01 -0.01 0.07 -0.00 16 17 18 A A A Frequencies -- 404.7586 422.3714 480.8075 Red. masses -- 7.9967 5.5079 3.1028 Frc consts -- 0.7719 0.5789 0.4226 IR Inten -- 11.3045 2.1428 3.2578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.04 0.09 0.04 0.02 0.03 0.02 0.02 2 6 -0.07 0.06 0.05 0.07 -0.04 -0.03 0.02 0.09 -0.03 3 6 -0.02 -0.07 0.06 0.02 0.01 -0.03 -0.04 -0.18 0.05 4 6 -0.01 -0.04 0.10 -0.00 0.04 0.03 -0.10 0.15 0.08 5 6 0.05 0.06 0.10 0.00 -0.08 0.01 -0.08 -0.15 0.04 6 6 0.13 -0.01 -0.01 -0.00 0.01 -0.02 -0.07 -0.01 -0.13 7 8 0.06 0.01 -0.06 0.04 0.01 -0.00 0.16 0.03 -0.03 8 1 0.15 0.01 -0.03 -0.03 0.02 -0.05 0.03 0.07 -0.16 9 1 0.12 -0.08 -0.11 0.03 0.06 0.02 -0.02 0.10 -0.03 10 1 0.25 -0.04 0.03 -0.07 0.03 -0.06 -0.21 0.03 -0.18 11 1 0.08 -0.08 0.17 0.04 -0.30 0.14 -0.19 -0.33 0.19 12 1 -0.06 -0.13 0.15 -0.05 0.21 -0.00 -0.18 0.42 0.02 13 1 0.01 -0.23 0.11 -0.04 0.03 -0.07 -0.10 -0.43 0.05 14 1 -0.05 0.15 0.01 0.08 0.16 -0.12 0.01 0.27 -0.12 15 1 -0.18 -0.07 -0.08 0.18 0.08 0.05 0.04 0.01 0.03 16 1 -0.01 -0.05 -0.07 0.06 0.07 0.05 -0.04 -0.02 0.03 17 1 -0.00 -0.05 -0.08 -0.00 0.06 0.05 0.09 0.01 0.07 18 6 0.02 0.04 -0.23 0.01 0.29 -0.17 -0.01 -0.02 0.04 19 6 0.01 0.03 -0.13 -0.07 0.12 -0.07 0.02 -0.01 0.03 20 8 0.04 -0.14 -0.21 -0.06 0.04 0.05 0.02 0.00 0.01 21 6 -0.01 -0.08 -0.07 -0.06 -0.14 0.12 0.03 0.02 -0.02 22 8 -0.26 0.13 0.15 0.04 -0.04 -0.18 -0.01 0.03 0.04 23 6 0.08 -0.17 -0.05 0.02 -0.25 0.26 -0.01 0.03 -0.05 24 1 0.08 -0.18 -0.05 0.11 -0.15 0.35 -0.01 -0.08 -0.03 25 8 0.05 0.20 0.32 -0.10 -0.05 0.04 0.02 -0.02 -0.04 26 1 0.11 0.02 -0.26 0.11 0.33 -0.23 -0.06 0.00 0.05 19 20 21 A A A Frequencies -- 506.0717 596.4606 623.6128 Red. masses -- 3.0607 4.9383 10.3695 Frc consts -- 0.4618 1.0351 2.3760 IR Inten -- 5.3933 5.7132 2.2679 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.04 -0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.06 -0.09 -0.06 -0.00 0.05 -0.01 -0.00 0.03 0.00 3 6 -0.10 0.13 -0.03 -0.02 -0.04 0.01 0.00 0.02 -0.02 4 6 -0.06 -0.18 0.16 -0.03 0.04 -0.02 0.02 0.01 0.00 5 6 -0.11 0.04 0.09 -0.00 -0.04 0.00 -0.03 0.06 0.01 6 6 -0.04 0.01 -0.11 -0.02 -0.01 -0.02 -0.02 -0.00 -0.01 7 8 0.15 0.03 -0.05 0.01 0.00 -0.00 0.01 -0.00 0.00 8 1 0.13 0.05 -0.10 0.01 0.01 -0.02 0.03 -0.00 0.01 9 1 -0.06 0.01 -0.09 0.02 0.05 0.02 -0.07 -0.05 -0.04 10 1 -0.01 0.01 -0.12 -0.09 0.02 -0.05 0.03 -0.02 0.02 11 1 -0.27 0.19 0.04 -0.07 0.08 -0.06 -0.08 0.15 -0.03 12 1 -0.05 -0.43 0.25 -0.02 0.07 -0.03 0.03 -0.09 0.03 13 1 -0.25 0.35 -0.16 -0.01 -0.10 0.03 0.00 -0.07 -0.01 14 1 0.08 -0.32 0.07 -0.01 -0.00 0.01 0.00 0.13 -0.05 15 1 0.22 0.04 0.12 -0.03 -0.03 0.01 -0.02 -0.01 -0.01 16 1 -0.05 0.05 0.09 -0.04 -0.04 0.00 -0.01 -0.02 -0.00 17 1 -0.02 0.03 0.07 0.08 -0.02 0.03 0.04 -0.01 0.01 18 6 0.00 -0.00 -0.02 0.18 -0.17 -0.04 0.07 0.02 -0.02 19 6 -0.00 -0.00 -0.01 -0.05 -0.14 -0.14 0.35 -0.01 0.20 20 8 -0.00 -0.01 0.00 -0.13 -0.02 -0.03 -0.08 0.21 0.10 21 6 0.00 0.02 -0.01 -0.16 0.07 0.10 -0.33 -0.16 -0.01 22 8 0.01 -0.01 0.00 0.10 -0.11 -0.13 -0.34 -0.16 -0.17 23 6 -0.01 0.04 -0.01 0.07 0.21 0.11 -0.03 -0.03 -0.06 24 1 0.01 0.01 0.01 0.25 0.33 0.32 0.16 0.18 0.17 25 8 0.00 0.01 0.01 0.01 0.14 0.15 0.41 -0.02 -0.02 26 1 0.01 -0.02 -0.01 0.48 -0.32 -0.11 -0.30 0.18 0.08 22 23 24 A A A Frequencies -- 655.5379 717.4632 736.1998 Red. masses -- 4.0975 7.7063 7.9532 Frc consts -- 1.0374 2.3372 2.5397 IR Inten -- 1.8531 21.1563 15.4632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.03 -0.05 0.00 -0.01 0.01 -0.02 -0.01 -0.01 2 6 -0.05 -0.01 -0.05 -0.00 -0.02 0.00 -0.00 0.01 -0.01 3 6 0.27 0.04 -0.13 -0.03 -0.01 0.01 0.02 -0.04 0.01 4 6 0.25 0.06 0.21 -0.03 -0.02 -0.01 0.01 -0.01 -0.00 5 6 -0.04 -0.00 0.05 -0.01 -0.00 -0.02 0.01 -0.01 -0.00 6 6 -0.16 -0.03 -0.08 0.00 0.00 0.01 0.01 -0.00 0.01 7 8 0.00 0.00 0.05 0.00 0.00 -0.01 -0.00 -0.00 0.00 8 1 0.04 0.03 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 9 1 -0.20 -0.00 0.00 0.03 0.03 0.01 0.01 -0.00 0.00 10 1 -0.23 -0.03 -0.06 -0.03 0.02 -0.02 -0.01 -0.00 0.00 11 1 -0.34 -0.09 0.19 0.07 -0.11 0.02 0.03 -0.06 0.02 12 1 0.21 0.03 0.23 -0.06 0.09 -0.04 -0.03 0.13 -0.03 13 1 0.23 0.03 -0.14 -0.03 0.03 -0.00 0.03 0.16 -0.02 14 1 -0.26 -0.06 -0.19 0.01 -0.03 0.02 -0.04 -0.27 0.09 15 1 -0.29 -0.03 -0.13 0.02 0.00 0.01 -0.03 -0.03 0.00 16 1 -0.06 -0.04 -0.10 -0.01 -0.01 0.01 -0.03 -0.01 -0.01 17 1 -0.19 -0.04 -0.11 -0.00 -0.00 0.02 0.01 -0.02 -0.02 18 6 0.02 0.00 0.00 0.26 0.13 0.25 -0.08 -0.15 0.01 19 6 -0.01 -0.00 0.01 -0.08 0.19 0.14 0.14 0.47 -0.40 20 8 -0.01 -0.01 -0.01 -0.10 -0.07 0.05 -0.00 -0.09 0.20 21 6 0.01 0.00 -0.01 -0.01 0.06 -0.35 -0.09 0.21 -0.09 22 8 0.01 -0.01 -0.00 -0.14 -0.15 -0.04 0.00 -0.05 0.03 23 6 0.02 0.01 0.01 0.37 -0.04 -0.06 -0.10 -0.02 0.04 24 1 0.03 -0.04 0.02 0.34 -0.04 -0.11 -0.03 -0.25 0.14 25 8 -0.01 0.01 0.00 -0.17 0.02 0.01 0.10 -0.15 0.09 26 1 0.04 0.02 -0.01 0.24 -0.20 0.39 -0.04 -0.42 0.10 25 26 27 A A A Frequencies -- 760.1354 784.8890 823.8436 Red. masses -- 7.7915 1.2762 1.3470 Frc consts -- 2.6525 0.4632 0.5386 IR Inten -- 5.9419 16.9549 3.1708 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.03 -0.00 -0.01 0.02 0.03 0.00 2 6 -0.00 0.01 0.00 0.01 0.00 -0.02 -0.01 0.05 0.01 3 6 0.01 0.01 -0.00 0.01 -0.05 0.06 0.01 -0.08 -0.02 4 6 0.01 -0.06 0.02 -0.00 -0.04 0.04 0.03 -0.09 -0.00 5 6 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.02 0.05 0.01 6 6 0.03 -0.00 0.02 0.02 0.00 0.01 -0.03 0.04 -0.01 7 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 8 1 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.04 0.06 9 1 0.03 -0.01 -0.00 0.03 0.00 0.00 -0.17 -0.14 -0.13 10 1 0.01 -0.00 0.01 0.02 0.00 0.01 0.15 -0.05 0.12 11 1 0.16 -0.32 0.14 0.13 -0.26 0.10 0.07 -0.02 0.04 12 1 -0.06 0.19 -0.04 -0.06 0.24 -0.03 -0.19 0.50 -0.12 13 1 0.00 0.11 -0.02 -0.01 0.25 0.00 -0.00 0.51 -0.12 14 1 0.00 0.12 -0.05 -0.03 -0.40 0.14 -0.07 0.00 -0.00 15 1 -0.00 -0.01 0.00 -0.05 -0.04 0.01 -0.10 -0.08 -0.00 16 1 0.01 -0.00 -0.00 -0.07 -0.02 0.00 -0.02 -0.08 -0.02 17 1 0.02 0.00 0.00 0.03 -0.02 -0.01 0.23 -0.03 0.01 18 6 -0.06 0.08 -0.19 -0.01 -0.03 -0.03 0.01 0.03 -0.01 19 6 0.00 -0.29 0.10 -0.00 0.02 0.00 -0.01 -0.02 0.01 20 8 -0.01 -0.00 0.09 -0.02 0.03 0.03 0.01 0.00 -0.01 21 6 -0.12 0.50 -0.28 -0.00 -0.00 0.01 0.01 -0.03 0.03 22 8 0.06 -0.10 0.09 0.00 -0.00 -0.01 -0.00 0.01 -0.00 23 6 -0.06 -0.18 0.16 0.05 0.03 -0.05 -0.02 0.01 -0.01 24 1 -0.15 -0.24 0.05 -0.07 0.40 -0.22 0.07 -0.19 0.11 25 8 0.08 0.06 -0.03 -0.01 -0.00 0.00 -0.00 0.01 -0.00 26 1 -0.11 0.19 -0.21 0.04 0.52 -0.28 -0.04 -0.34 0.17 28 29 30 A A A Frequencies -- 873.7596 889.8199 910.5104 Red. masses -- 2.1537 1.7881 6.7640 Frc consts -- 0.9688 0.8342 3.3039 IR Inten -- 19.7451 9.2112 154.4787 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.00 -0.04 0.00 -0.00 0.01 -0.00 2 6 -0.01 0.02 0.00 0.00 -0.04 0.01 -0.00 -0.01 -0.01 3 6 0.01 -0.08 0.01 -0.02 0.08 -0.01 0.00 -0.01 -0.00 4 6 -0.01 0.05 -0.03 0.02 -0.09 0.03 0.00 -0.01 0.03 5 6 0.01 -0.01 0.03 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 6 6 0.01 -0.03 -0.01 -0.02 0.04 -0.01 0.03 -0.04 0.01 7 8 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.01 8 1 0.02 0.03 -0.05 -0.03 -0.04 0.07 0.03 0.04 -0.06 9 1 0.07 0.08 0.08 -0.12 -0.12 -0.12 0.11 0.08 0.09 10 1 -0.09 0.03 -0.08 0.12 -0.04 0.11 -0.11 0.03 -0.10 11 1 -0.22 0.45 -0.21 0.20 -0.29 0.12 -0.03 -0.05 0.03 12 1 0.02 0.01 -0.03 -0.10 0.31 -0.06 -0.04 0.06 0.03 13 1 0.01 0.30 -0.04 -0.02 -0.16 0.02 -0.04 0.08 -0.05 14 1 -0.09 -0.27 0.08 0.11 0.51 -0.17 -0.02 0.06 -0.05 15 1 -0.09 -0.06 -0.01 0.12 0.09 -0.00 -0.01 -0.03 0.02 16 1 0.02 -0.05 -0.02 0.06 0.09 0.02 -0.04 -0.03 -0.01 17 1 0.17 -0.02 -0.01 -0.25 0.03 0.00 0.04 0.00 0.01 18 6 -0.03 0.06 0.10 -0.02 0.04 0.11 0.02 0.02 0.02 19 6 0.04 0.02 0.03 0.04 0.02 -0.04 -0.13 -0.06 -0.09 20 8 0.01 -0.10 -0.12 -0.01 -0.08 -0.09 0.51 0.05 0.06 21 6 0.01 -0.00 -0.07 -0.01 0.01 0.00 -0.19 -0.01 -0.03 22 8 -0.02 -0.03 -0.01 0.00 -0.02 -0.02 -0.18 -0.06 -0.04 23 6 -0.07 0.06 0.15 -0.03 0.06 0.06 -0.01 0.09 0.12 24 1 -0.04 -0.13 0.20 -0.20 0.30 -0.15 -0.11 0.63 -0.01 25 8 0.04 -0.02 -0.01 0.04 -0.01 0.01 -0.11 -0.02 -0.04 26 1 0.12 0.50 -0.14 0.02 0.18 0.04 0.22 -0.23 0.03 31 32 33 A A A Frequencies -- 934.1248 943.3139 977.4221 Red. masses -- 1.7225 1.4191 1.3640 Frc consts -- 0.8856 0.7440 0.7678 IR Inten -- 7.6269 1.7620 45.5258 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.10 0.02 0.03 0.01 -0.00 -0.03 -0.00 2 6 -0.09 -0.02 0.07 -0.02 -0.01 0.00 0.00 -0.00 0.01 3 6 0.02 0.02 -0.11 0.01 -0.03 -0.02 -0.01 -0.00 0.00 4 6 -0.04 -0.02 -0.03 -0.02 0.03 0.03 0.02 -0.06 0.02 5 6 0.00 0.00 0.04 -0.01 0.01 -0.02 -0.03 0.06 -0.01 6 6 -0.03 0.00 -0.01 0.05 -0.06 0.01 0.06 -0.10 0.00 7 8 0.01 0.00 -0.00 -0.02 0.01 0.01 -0.02 0.01 0.02 8 1 0.00 -0.00 0.00 0.05 0.07 -0.10 0.11 0.13 -0.21 9 1 -0.04 -0.02 -0.03 0.17 0.16 0.18 0.20 0.23 0.29 10 1 0.00 -0.01 0.01 -0.13 0.06 -0.17 -0.17 0.10 -0.30 11 1 -0.03 -0.04 0.08 -0.03 -0.16 0.09 -0.19 0.29 -0.11 12 1 -0.21 -0.07 0.05 -0.03 -0.16 0.09 -0.09 0.39 -0.09 13 1 0.05 -0.09 -0.09 -0.04 0.13 -0.08 -0.04 0.15 -0.04 14 1 -0.32 0.08 -0.14 -0.12 -0.11 -0.01 0.06 0.42 -0.15 15 1 -0.32 -0.04 -0.16 -0.12 -0.06 -0.02 0.07 0.05 -0.00 16 1 0.61 -0.03 -0.11 0.06 -0.06 -0.03 0.03 0.06 0.02 17 1 0.22 -0.02 -0.19 0.19 -0.02 -0.03 -0.15 0.02 0.01 18 6 0.02 -0.06 0.01 -0.03 0.10 0.02 0.01 -0.05 -0.01 19 6 -0.01 0.01 -0.02 0.03 -0.01 -0.02 -0.00 0.00 -0.01 20 8 0.00 0.02 0.03 -0.04 -0.03 -0.04 -0.02 0.02 0.03 21 6 0.00 0.00 -0.01 -0.01 0.02 0.03 0.01 -0.01 0.00 22 8 -0.00 0.00 0.00 0.03 0.00 -0.00 0.01 0.01 0.01 23 6 0.01 -0.02 -0.02 0.02 -0.02 0.01 0.01 -0.03 -0.03 24 1 -0.06 0.04 -0.11 -0.20 0.45 -0.28 -0.02 -0.05 -0.07 25 8 -0.01 0.00 0.01 0.04 -0.00 0.00 -0.01 0.00 0.01 26 1 0.13 0.27 -0.17 -0.23 -0.40 0.31 0.05 0.10 -0.09 34 35 36 A A A Frequencies -- 1002.3097 1035.8177 1052.4880 Red. masses -- 1.2648 1.5041 1.7492 Frc consts -- 0.7486 0.9508 1.1416 IR Inten -- 8.9157 16.6307 22.7813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.01 -0.01 -0.05 0.04 -0.02 -0.00 0.03 2 6 0.00 0.00 0.01 0.02 0.03 -0.02 0.03 0.01 -0.03 3 6 -0.00 -0.09 0.02 0.02 -0.03 0.00 0.00 0.01 0.01 4 6 -0.01 0.07 -0.02 -0.02 0.01 0.02 0.02 0.01 0.07 5 6 0.02 -0.03 0.02 -0.08 0.01 -0.07 -0.10 -0.09 -0.05 6 6 -0.03 0.03 -0.02 0.05 -0.01 0.10 0.05 0.05 0.13 7 8 0.01 -0.00 0.00 0.01 0.01 -0.05 0.04 0.01 -0.09 8 1 -0.04 -0.04 0.07 0.00 -0.01 -0.02 -0.18 -0.18 0.27 9 1 -0.07 -0.07 -0.11 0.10 0.04 0.11 0.13 -0.06 -0.09 10 1 0.04 -0.04 0.09 -0.00 0.04 0.01 0.03 -0.04 0.30 11 1 0.00 0.06 -0.03 0.04 -0.35 0.14 -0.27 0.39 -0.32 12 1 0.13 -0.41 0.09 0.09 -0.18 0.04 0.19 0.23 -0.07 13 1 -0.05 0.62 -0.12 -0.07 0.24 -0.10 -0.18 -0.12 -0.10 14 1 0.07 0.43 -0.15 -0.06 0.07 -0.09 -0.12 -0.01 -0.13 15 1 0.09 0.04 0.01 -0.06 0.09 -0.09 -0.15 0.01 -0.07 16 1 -0.01 0.05 0.02 0.26 0.10 -0.01 0.14 -0.00 -0.03 17 1 -0.13 0.02 0.03 -0.26 0.01 -0.11 -0.04 -0.01 -0.08 18 6 0.02 -0.01 0.02 -0.04 -0.01 0.01 0.01 0.00 -0.02 19 6 -0.01 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.01 0.01 20 8 -0.01 0.01 0.02 0.02 -0.02 -0.03 -0.01 0.01 0.01 21 6 -0.00 0.01 0.00 -0.03 0.01 0.03 0.02 -0.00 -0.02 22 8 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 23 6 0.01 -0.04 -0.02 0.03 0.06 -0.02 -0.00 -0.04 0.01 24 1 -0.16 0.09 -0.22 0.38 -0.22 0.39 -0.13 0.21 -0.15 25 8 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 26 1 0.11 0.07 -0.05 -0.32 0.15 0.07 0.07 -0.14 0.01 37 38 39 A A A Frequencies -- 1056.2079 1080.7547 1083.9459 Red. masses -- 1.6193 2.2142 1.8428 Frc consts -- 1.0643 1.5238 1.2757 IR Inten -- 44.3409 22.4100 56.5470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 -0.06 -0.01 -0.03 -0.02 -0.00 -0.01 0.03 2 6 -0.02 -0.11 0.02 0.00 0.03 0.02 0.01 0.01 -0.03 3 6 -0.01 0.02 0.01 0.04 -0.00 -0.02 -0.03 -0.01 0.02 4 6 0.03 0.01 0.02 -0.02 -0.01 -0.05 0.02 0.01 0.04 5 6 -0.05 0.01 -0.04 -0.01 0.05 0.03 -0.07 0.01 -0.09 6 6 0.02 -0.01 0.06 -0.10 -0.08 0.18 0.13 0.03 -0.07 7 8 0.01 0.01 -0.04 0.06 0.03 -0.15 -0.05 -0.01 0.09 8 1 -0.03 -0.03 0.03 0.05 0.02 -0.15 0.00 0.03 0.02 9 1 0.06 0.01 0.05 -0.06 0.05 0.30 0.11 0.02 -0.05 10 1 -0.02 0.01 0.03 -0.19 0.03 -0.01 0.16 0.04 -0.08 11 1 -0.02 -0.17 0.07 0.17 -0.23 0.17 -0.03 -0.37 0.14 12 1 0.15 -0.07 0.01 -0.12 -0.08 0.01 0.17 -0.09 0.01 13 1 -0.06 -0.03 -0.01 0.21 0.04 0.08 -0.20 0.00 -0.10 14 1 -0.06 0.23 -0.18 0.10 -0.11 0.16 -0.08 -0.07 -0.05 15 1 -0.06 -0.22 0.15 0.10 0.04 0.01 -0.08 0.02 -0.05 16 1 -0.38 -0.23 -0.03 -0.04 0.05 0.02 0.12 0.01 -0.01 17 1 0.56 -0.03 0.15 -0.11 0.01 0.03 -0.05 -0.00 -0.06 18 6 0.02 -0.00 0.07 0.03 0.03 0.00 0.04 0.01 -0.00 19 6 -0.01 -0.02 -0.05 0.01 0.00 0.02 0.01 0.01 0.04 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 21 6 -0.03 0.01 0.03 0.03 -0.03 -0.02 0.04 -0.04 -0.03 22 8 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 23 6 0.00 0.01 -0.04 -0.08 0.02 0.02 -0.09 0.06 0.02 24 1 -0.01 -0.31 -0.04 -0.29 -0.15 -0.21 -0.21 -0.32 -0.08 25 8 0.00 0.00 0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.00 26 1 0.02 0.25 -0.03 0.53 -0.19 -0.12 0.61 -0.21 -0.15 40 41 42 A A A Frequencies -- 1095.9990 1133.1782 1175.2344 Red. masses -- 2.0328 1.6950 2.1415 Frc consts -- 1.4387 1.2824 1.7427 IR Inten -- 17.2993 4.2133 1.7023 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.02 0.09 -0.04 -0.08 -0.13 0.04 0.03 2 6 -0.02 -0.07 0.02 -0.14 0.03 0.05 0.19 -0.02 0.04 3 6 -0.00 0.00 0.01 0.06 -0.00 -0.06 0.09 0.03 -0.04 4 6 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.10 -0.03 -0.09 5 6 0.00 0.01 -0.01 -0.09 -0.02 -0.01 -0.08 -0.01 0.04 6 6 -0.01 -0.01 0.02 0.08 0.03 0.00 0.05 0.02 -0.03 7 8 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.02 8 1 0.03 0.01 -0.03 -0.10 -0.11 0.22 -0.07 -0.06 0.15 9 1 -0.02 0.01 0.05 0.21 0.02 -0.12 0.21 0.04 -0.14 10 1 -0.01 0.01 -0.01 -0.01 -0.02 0.11 -0.00 -0.02 0.04 11 1 0.11 -0.12 0.04 -0.44 -0.09 0.13 -0.27 -0.06 0.12 12 1 0.04 -0.09 0.03 -0.20 -0.01 0.06 -0.44 -0.11 0.05 13 1 -0.03 0.11 -0.03 0.36 0.06 0.15 0.33 0.06 0.11 14 1 -0.01 0.33 -0.16 -0.06 -0.04 0.15 0.39 0.15 0.10 15 1 -0.02 -0.09 0.06 0.50 0.07 0.12 -0.39 -0.11 -0.04 16 1 -0.12 -0.09 -0.01 -0.17 0.10 0.07 -0.07 -0.10 -0.04 17 1 0.23 -0.01 0.06 -0.06 0.03 0.17 0.05 -0.02 -0.06 18 6 -0.04 -0.11 -0.12 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 19 6 0.03 0.09 0.13 0.00 0.00 0.01 -0.00 0.00 0.00 20 8 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.10 -0.04 -0.10 0.00 -0.00 -0.00 0.01 -0.00 -0.00 22 8 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.04 0.04 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 24 1 0.26 0.58 0.39 0.03 0.06 0.02 -0.01 0.03 -0.00 25 8 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.07 -0.21 -0.14 -0.00 0.01 -0.02 0.01 0.01 -0.01 43 44 45 A A A Frequencies -- 1220.2100 1266.2241 1278.5225 Red. masses -- 1.3220 6.3514 1.5731 Frc consts -- 1.1597 5.9998 1.5151 IR Inten -- 45.1004 243.8020 8.8845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.02 2 6 -0.00 0.00 0.01 0.01 0.01 0.02 0.01 -0.02 -0.09 3 6 0.05 0.01 -0.02 -0.04 -0.01 -0.03 -0.03 0.02 0.08 4 6 -0.03 0.01 0.00 0.04 -0.01 -0.08 0.01 -0.03 -0.11 5 6 -0.09 -0.08 0.02 -0.04 0.02 0.08 -0.03 0.03 0.13 6 6 0.03 0.06 0.04 -0.01 0.00 0.01 -0.01 -0.00 -0.00 7 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.23 0.23 -0.44 0.03 0.02 -0.02 0.02 -0.00 0.01 9 1 -0.40 -0.12 0.20 0.04 0.02 -0.02 0.08 0.03 -0.05 10 1 0.57 0.13 -0.20 0.12 0.02 -0.06 0.05 0.00 -0.02 11 1 0.05 0.08 -0.12 -0.23 -0.06 0.19 -0.31 -0.12 0.31 12 1 0.07 -0.01 -0.04 0.40 0.06 -0.24 0.53 0.08 -0.34 13 1 0.16 0.00 0.05 -0.11 -0.04 -0.08 0.26 0.07 0.27 14 1 -0.01 -0.02 0.02 0.09 -0.01 0.08 -0.27 -0.04 -0.29 15 1 0.03 -0.01 0.02 -0.03 -0.01 -0.01 -0.02 0.02 -0.03 16 1 -0.04 -0.00 0.00 -0.01 -0.00 0.00 0.06 -0.02 -0.01 17 1 0.01 0.00 0.02 0.00 0.00 0.02 -0.02 -0.00 -0.06 18 6 0.01 0.00 0.01 0.12 -0.09 -0.08 -0.00 0.01 0.00 19 6 -0.00 -0.01 -0.01 0.04 0.24 0.30 -0.01 -0.02 -0.03 20 8 0.00 0.00 0.00 0.08 -0.13 -0.17 -0.01 0.01 0.02 21 6 0.00 0.00 -0.00 -0.26 0.19 0.25 0.03 -0.02 -0.03 22 8 -0.00 -0.00 0.00 0.07 -0.01 -0.02 -0.01 0.00 0.00 23 6 0.00 -0.01 -0.00 -0.03 -0.13 -0.12 0.00 0.00 0.02 24 1 -0.01 0.08 -0.02 -0.11 -0.02 -0.23 -0.02 0.10 -0.01 25 8 -0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.01 26 1 -0.03 0.02 0.01 0.26 -0.07 -0.16 -0.08 -0.01 0.05 46 47 48 A A A Frequencies -- 1297.0005 1318.9207 1345.1225 Red. masses -- 1.4223 1.2895 1.7712 Frc consts -- 1.4097 1.3216 1.8882 IR Inten -- 6.4141 10.4481 2.7225 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 2 6 -0.00 -0.03 -0.08 -0.04 0.01 0.02 0.01 0.00 -0.00 3 6 0.05 0.03 0.09 0.03 -0.01 -0.07 -0.00 0.00 0.01 4 6 -0.08 -0.00 0.05 -0.03 0.01 0.02 0.01 -0.00 -0.01 5 6 -0.00 -0.02 -0.03 -0.10 0.01 0.05 0.01 -0.00 0.01 6 6 -0.01 -0.01 -0.02 -0.04 -0.02 -0.01 -0.00 0.01 0.00 7 8 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.00 -0.00 0.00 8 1 -0.01 -0.00 0.01 0.00 0.01 -0.01 0.02 0.01 -0.02 9 1 0.15 0.04 -0.10 0.51 0.14 -0.31 -0.01 -0.01 -0.02 10 1 -0.02 -0.01 -0.00 0.06 0.00 -0.07 -0.00 0.00 0.01 11 1 0.37 0.15 -0.24 0.54 0.05 -0.14 -0.09 0.04 0.01 12 1 -0.24 -0.02 0.12 0.39 0.06 -0.16 -0.02 0.01 -0.00 13 1 0.41 0.12 0.33 0.05 -0.01 -0.06 -0.02 -0.02 -0.01 14 1 -0.38 0.02 -0.37 0.21 0.01 0.20 -0.02 -0.04 -0.01 15 1 0.03 -0.00 -0.00 0.03 0.00 0.02 0.01 -0.00 0.01 16 1 0.01 -0.02 -0.01 0.03 0.01 -0.01 0.01 0.01 -0.00 17 1 -0.03 0.00 -0.02 0.04 -0.00 0.01 -0.00 -0.00 0.01 18 6 -0.02 0.01 -0.02 -0.01 0.01 0.01 -0.12 0.08 0.11 19 6 0.01 0.02 0.04 -0.00 -0.01 -0.02 -0.01 -0.04 -0.03 20 8 0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 21 6 -0.03 0.02 0.04 0.01 -0.01 -0.01 -0.03 0.02 0.01 22 8 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.03 0.01 0.01 23 6 0.02 0.01 -0.02 -0.00 -0.00 -0.00 -0.02 -0.10 -0.13 24 1 -0.02 -0.16 -0.05 0.03 0.04 0.03 0.46 0.34 0.38 25 8 0.00 -0.00 -0.01 0.00 0.00 0.00 0.04 -0.00 -0.00 26 1 0.13 -0.11 -0.03 0.01 0.02 -0.00 0.64 -0.09 -0.14 49 50 51 A A A Frequencies -- 1367.6227 1407.3585 1435.9306 Red. masses -- 1.4615 1.3523 1.5846 Frc consts -- 1.6106 1.5781 1.9250 IR Inten -- 1.7966 7.5911 33.3742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.07 0.00 -0.00 -0.02 0.01 -0.00 0.02 2 6 -0.08 -0.03 -0.11 0.01 0.01 0.04 0.00 0.01 -0.03 3 6 -0.08 -0.02 -0.03 0.04 0.00 -0.02 -0.05 -0.00 0.02 4 6 0.03 0.02 0.07 -0.06 -0.01 -0.00 0.07 0.02 0.00 5 6 0.01 -0.01 -0.03 -0.03 -0.00 0.05 0.01 -0.00 -0.05 6 6 0.04 -0.01 -0.01 0.06 -0.08 -0.07 -0.09 -0.05 0.03 7 8 -0.01 0.01 -0.01 0.00 0.07 -0.01 0.01 0.04 0.01 8 1 -0.06 -0.05 0.11 -0.27 -0.25 0.58 -0.11 -0.11 0.27 9 1 -0.23 -0.06 0.16 -0.37 -0.05 0.36 0.27 0.15 -0.03 10 1 -0.10 -0.00 0.01 0.06 0.03 -0.29 0.65 0.07 -0.36 11 1 -0.01 0.01 -0.04 0.25 0.02 -0.05 -0.08 -0.04 0.00 12 1 0.13 0.04 0.03 0.17 0.02 -0.10 -0.27 -0.05 0.15 13 1 0.45 0.12 0.33 -0.03 -0.02 -0.07 0.04 0.01 0.09 14 1 0.54 0.12 0.25 -0.11 -0.03 -0.03 -0.01 -0.03 -0.02 15 1 -0.06 0.06 0.00 0.00 -0.04 0.01 -0.03 0.04 -0.04 16 1 0.22 -0.10 -0.06 -0.05 0.03 0.01 -0.03 -0.05 0.01 17 1 0.15 -0.03 -0.18 -0.04 0.01 0.07 -0.03 0.00 -0.08 18 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.02 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 20 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 23 6 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.10 -0.04 -0.02 24 1 0.02 -0.01 0.01 0.02 0.01 0.02 0.02 0.14 0.12 25 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 26 1 0.03 -0.02 -0.01 0.02 -0.00 -0.01 -0.11 0.10 0.09 52 53 54 A A A Frequencies -- 1439.9637 1445.8134 1506.2574 Red. masses -- 1.5813 1.6680 1.0592 Frc consts -- 1.9318 2.0544 1.4158 IR Inten -- 7.6959 7.9969 8.7224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.01 -0.11 -0.04 -0.02 0.02 -0.03 0.04 2 6 -0.00 -0.01 0.00 0.04 0.01 0.01 -0.01 -0.01 0.01 3 6 0.01 0.00 0.02 0.00 0.00 0.01 0.02 0.00 0.01 4 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 5 6 0.04 -0.01 -0.01 -0.03 0.01 0.01 -0.01 -0.00 0.01 6 6 -0.06 -0.02 0.01 0.05 0.01 -0.02 0.01 0.00 -0.00 7 8 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 8 1 -0.04 -0.04 0.11 0.02 0.02 -0.07 -0.00 -0.00 0.00 9 1 0.11 0.07 -0.01 -0.10 -0.06 0.02 -0.02 -0.03 -0.02 10 1 0.37 0.03 -0.17 -0.30 -0.03 0.13 -0.04 0.02 -0.02 11 1 -0.18 0.01 0.04 0.16 -0.01 -0.03 0.03 0.01 -0.00 12 1 -0.03 0.00 -0.01 -0.03 -0.02 0.02 -0.03 -0.01 -0.00 13 1 -0.11 -0.01 -0.07 0.04 -0.00 0.04 -0.06 -0.01 -0.05 14 1 0.06 0.05 0.01 -0.14 -0.06 -0.09 -0.01 0.02 -0.00 15 1 0.33 0.21 0.12 0.36 0.25 0.09 0.06 0.55 -0.36 16 1 0.38 0.21 -0.09 0.35 0.28 -0.07 -0.42 -0.03 0.18 17 1 0.46 -0.15 0.08 0.47 -0.16 0.11 0.23 -0.12 -0.51 18 6 -0.12 -0.00 -0.02 0.14 0.01 0.02 -0.01 -0.00 0.00 19 6 0.01 0.00 0.02 0.00 -0.00 -0.02 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 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 22 8 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 23 6 0.12 0.05 0.03 -0.12 -0.05 -0.03 0.01 0.00 -0.00 24 1 -0.03 -0.16 -0.14 0.02 0.16 0.14 0.00 -0.00 -0.01 25 8 0.01 -0.00 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.00 26 1 0.11 -0.11 -0.10 -0.14 0.11 0.11 0.02 0.00 -0.01 55 56 57 A A A Frequencies -- 1511.2697 1517.1030 1593.9374 Red. masses -- 1.0729 1.0837 3.1114 Frc consts -- 1.4438 1.4695 4.6574 IR Inten -- 12.6623 13.8555 8.7303 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.02 -0.00 0.00 0.00 0.02 0.00 0.01 2 6 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.07 -0.02 -0.11 3 6 -0.04 -0.01 -0.02 0.01 0.00 -0.00 -0.01 0.01 0.12 4 6 0.01 0.00 0.02 -0.02 -0.00 0.01 0.25 0.04 -0.17 5 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.20 -0.03 0.13 6 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.07 0.05 -0.00 -0.03 7 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 8 1 0.00 0.00 -0.00 0.01 0.01 -0.04 -0.02 -0.01 0.02 9 1 0.02 0.03 0.03 0.09 0.47 0.48 -0.04 0.06 0.12 10 1 0.04 -0.02 0.03 0.28 -0.37 0.56 -0.09 -0.07 0.12 11 1 -0.01 -0.01 -0.00 0.01 -0.01 0.00 0.41 0.05 -0.07 12 1 0.04 0.01 0.01 0.05 0.01 -0.02 -0.58 -0.14 0.20 13 1 0.12 0.02 0.08 0.00 -0.00 -0.01 -0.32 -0.05 -0.07 14 1 0.02 0.00 -0.00 0.00 0.01 0.01 0.13 -0.01 0.02 15 1 -0.41 0.04 -0.35 0.03 0.03 0.00 -0.09 -0.07 -0.01 16 1 -0.12 0.61 0.27 -0.02 -0.04 -0.01 0.12 0.09 0.00 17 1 0.17 -0.02 0.44 0.00 -0.01 -0.06 0.01 0.02 0.12 18 6 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.04 -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 0.01 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 0.05 0.00 0.02 24 1 0.00 -0.01 -0.01 0.01 0.00 0.02 -0.01 0.02 -0.06 25 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 26 1 0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.03 58 59 60 A A A Frequencies -- 1606.6921 1842.3820 1902.2660 Red. masses -- 3.5064 12.5114 12.3915 Frc consts -- 5.3331 25.0216 26.4191 IR Inten -- 20.6417 554.7687 223.4666 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.19 -0.06 -0.16 0.00 0.01 -0.01 0.01 0.01 0.00 3 6 0.27 0.05 0.18 0.00 0.00 0.00 -0.01 -0.00 -0.01 4 6 -0.17 -0.04 -0.02 0.00 -0.00 -0.00 0.01 0.00 -0.00 5 6 0.07 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 6 6 -0.01 0.00 0.01 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 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 9 1 -0.00 -0.03 -0.04 -0.03 -0.04 -0.03 0.03 0.03 0.01 10 1 0.03 0.03 -0.04 -0.08 0.03 -0.03 0.06 -0.01 0.02 11 1 -0.24 0.02 0.07 -0.01 0.03 -0.01 0.03 -0.02 -0.00 12 1 0.04 0.02 -0.13 0.00 0.02 -0.00 -0.01 -0.00 0.00 13 1 -0.42 -0.04 -0.30 0.01 -0.01 0.00 0.01 0.00 0.01 14 1 0.48 0.14 0.21 -0.00 -0.03 0.00 -0.02 -0.02 -0.00 15 1 -0.18 -0.07 -0.07 -0.01 -0.05 0.02 -0.01 -0.04 0.01 16 1 0.11 0.15 0.05 0.01 -0.03 -0.01 -0.00 -0.02 -0.00 17 1 0.06 0.01 0.15 -0.05 0.01 0.01 -0.05 0.01 0.00 18 6 0.08 0.02 0.00 -0.07 0.02 0.02 -0.06 0.02 0.02 19 6 0.01 -0.00 -0.00 0.54 -0.14 -0.08 0.58 -0.11 -0.05 20 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 0.03 21 6 -0.01 -0.00 -0.01 0.41 0.30 0.29 -0.43 -0.28 -0.26 22 8 0.01 0.01 0.01 -0.29 -0.18 -0.17 0.26 0.17 0.15 23 6 -0.08 -0.01 -0.03 -0.04 -0.03 -0.04 0.03 0.04 0.03 24 1 0.01 0.00 0.09 0.09 0.06 0.09 -0.09 -0.08 -0.07 25 8 -0.01 0.00 0.00 -0.36 0.06 0.02 -0.35 0.06 0.02 26 1 -0.04 -0.01 0.08 0.12 -0.02 -0.02 0.14 -0.03 -0.01 61 62 63 A A A Frequencies -- 2994.2660 3035.9256 3109.4331 Red. masses -- 1.0724 1.0484 1.0871 Frc consts -- 5.6648 5.6931 6.1929 IR Inten -- 43.5061 19.8093 7.7533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.04 -0.05 0.00 -0.03 0.07 -0.03 2 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 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 0.04 -0.04 0.05 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 -0.47 0.69 -0.51 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.16 -0.07 -0.00 -0.00 -0.00 0.00 0.01 0.00 11 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 14 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 15 1 0.00 -0.00 -0.00 0.15 -0.18 -0.23 0.22 -0.23 -0.34 16 1 -0.00 0.00 -0.00 0.10 -0.12 0.29 0.25 -0.24 0.69 17 1 0.00 0.00 0.00 0.21 0.86 -0.08 -0.11 -0.41 0.03 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 -- 3119.9499 3145.9647 3155.4653 Red. masses -- 1.0915 1.1016 1.0886 Frc consts -- 6.2597 6.4234 6.3863 IR Inten -- 1.1259 5.8044 5.4311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.03 -0.09 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 5 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.04 -0.06 6 6 -0.00 -0.08 -0.03 0.00 -0.00 -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 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.08 0.10 -0.08 -0.00 0.00 -0.00 -0.01 0.02 -0.01 10 1 0.10 0.86 0.46 0.00 0.00 0.00 0.01 0.10 0.05 11 1 -0.03 -0.07 -0.11 0.00 0.01 0.01 0.20 0.48 0.74 12 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.11 -0.10 -0.30 13 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.12 0.03 0.18 14 1 -0.00 0.00 0.00 0.10 -0.07 -0.15 0.03 -0.02 -0.04 15 1 -0.00 0.00 0.00 -0.39 0.43 0.57 0.01 -0.01 -0.01 16 1 -0.00 0.00 -0.01 0.17 -0.18 0.47 -0.00 0.00 -0.01 17 1 0.00 0.00 -0.00 0.02 0.08 -0.03 -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 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.02 -0.00 -0.02 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 0.01 67 68 69 A A A Frequencies -- 3164.5905 3178.7503 3184.6172 Red. masses -- 1.0856 1.0922 1.0877 Frc consts -- 6.4054 6.5024 6.4996 IR Inten -- 7.0302 6.0038 18.7388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 2 6 0.01 -0.01 -0.01 -0.02 0.01 0.03 0.04 -0.03 -0.05 3 6 -0.03 0.01 0.05 0.03 -0.01 -0.04 0.02 -0.00 -0.03 4 6 -0.02 -0.01 -0.05 -0.02 -0.02 -0.05 -0.01 -0.00 -0.02 5 6 -0.01 -0.02 -0.03 -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 0.00 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 0.01 0.05 0.03 0.00 0.02 0.01 0.00 0.00 -0.00 11 1 0.09 0.21 0.32 0.02 0.04 0.07 0.00 0.01 0.02 12 1 0.21 0.18 0.56 0.23 0.20 0.60 0.07 0.06 0.17 13 1 0.37 -0.08 -0.52 -0.33 0.07 0.47 -0.25 0.05 0.36 14 1 -0.10 0.06 0.14 0.24 -0.16 -0.33 -0.46 0.31 0.65 15 1 -0.01 0.01 0.01 0.03 -0.03 -0.04 -0.07 0.08 0.10 16 1 0.01 -0.01 0.01 -0.02 0.01 -0.04 0.03 -0.03 0.08 17 1 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.01 0.03 -0.01 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 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 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 -0.00 -0.00 0.01 0.01 0.02 -0.02 -0.01 -0.03 70 71 72 A A A Frequencies -- 3240.5193 3260.5615 3742.7368 Red. masses -- 1.0917 1.0966 1.0665 Frc consts -- 6.7546 6.8690 8.8022 IR Inten -- 6.4259 2.1268 18.8863 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 -0.03 8 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.13 0.90 0.42 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 0.02 0.00 11 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.01 0.01 0.02 -0.02 0.02 0.03 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 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.01 -0.01 -0.02 -0.03 -0.03 -0.07 -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 -0.06 0.00 0.05 0.03 -0.00 -0.02 -0.00 0.00 0.00 24 1 0.71 -0.04 -0.62 -0.24 0.01 0.21 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 0.12 0.11 0.27 0.36 0.33 0.81 -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 -- 1760.259553 3106.161487 4032.114425 X 0.999606 0.027854 0.003542 Y -0.027858 0.999611 0.001213 Z -0.003507 -0.001311 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04921 0.02788 0.02148 Rotational constants (GHZ): 1.02527 0.58102 0.44759 1 imaginary frequencies ignored. Zero-point vibrational energy 539392.8 (Joules/Mol) 128.91798 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.19 114.17 136.20 175.93 190.52 (Kelvin) 210.40 225.13 255.20 268.97 421.27 432.88 460.62 499.83 558.61 582.36 607.70 691.77 728.12 858.17 897.24 943.17 1032.27 1059.23 1093.67 1129.28 1185.33 1257.15 1280.25 1310.02 1344.00 1357.22 1406.29 1442.10 1490.31 1514.30 1519.65 1554.96 1559.56 1576.90 1630.39 1690.90 1755.61 1821.81 1839.51 1866.09 1897.63 1935.33 1967.70 2024.88 2065.98 2071.79 2080.20 2167.17 2174.38 2182.77 2293.32 2311.67 2650.78 2736.94 4308.08 4368.02 4473.78 4488.91 4526.34 4540.01 4553.14 4573.51 4581.95 4662.38 4691.22 5384.96 Zero-point correction= 0.205444 (Hartree/Particle) Thermal correction to Energy= 0.219025 Thermal correction to Enthalpy= 0.219969 Thermal correction to Gibbs Free Energy= 0.165130 Sum of electronic and zero-point Energies= -688.893426 Sum of electronic and thermal Energies= -688.879845 Sum of electronic and thermal Enthalpies= -688.878901 Sum of electronic and thermal Free Energies= -688.933740 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 137.440 50.558 115.418 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 31.467 Vibrational 135.663 44.596 42.227 Vibration 1 0.594 1.980 5.170 Vibration 2 0.600 1.963 3.907 Vibration 3 0.603 1.953 3.561 Vibration 4 0.610 1.931 3.064 Vibration 5 0.613 1.921 2.911 Vibration 6 0.617 1.907 2.721 Vibration 7 0.620 1.895 2.592 Vibration 8 0.628 1.870 2.356 Vibration 9 0.632 1.858 2.258 Vibration 10 0.688 1.687 1.458 Vibration 11 0.693 1.672 1.412 Vibration 12 0.706 1.635 1.309 Vibration 13 0.725 1.581 1.178 Vibration 14 0.756 1.495 1.007 Vibration 15 0.770 1.460 0.945 Vibration 16 0.785 1.422 0.884 Vibration 17 0.837 1.293 0.708 Vibration 18 0.861 1.237 0.643 Vibration 19 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.111043D-75 -75.954510 -174.891723 Total V=0 0.349163D+19 18.543028 42.696900 Vib (Bot) 0.612202D-90 -90.213105 -207.723351 Vib (Bot) 1 0.494523D+01 0.694187 1.598424 Vib (Bot) 2 0.259567D+01 0.414250 0.953845 Vib (Bot) 3 0.217020D+01 0.336499 0.774818 Vib (Bot) 4 0.167036D+01 0.222811 0.513041 Vib (Bot) 5 0.153860D+01 0.187126 0.430875 Vib (Bot) 6 0.138805D+01 0.142406 0.327902 Vib (Bot) 7 0.129341D+01 0.111735 0.257278 Vib (Bot) 8 0.113339D+01 0.054380 0.125214 Vib (Bot) 9 0.107179D+01 0.030109 0.069329 Vib (Bot) 10 0.652129D+00 -0.185666 -0.427513 Vib (Bot) 11 0.631792D+00 -0.199426 -0.459195 Vib (Bot) 12 0.587131D+00 -0.231265 -0.532508 Vib (Bot) 13 0.531976D+00 -0.274108 -0.631158 Vib (Bot) 14 0.462985D+00 -0.334433 -0.770060 Vib (Bot) 15 0.438812D+00 -0.357721 -0.823683 Vib (Bot) 16 0.414967D+00 -0.381986 -0.879555 Vib (Bot) 17 0.347604D+00 -0.458916 -1.056692 Vib (Bot) 18 0.323008D+00 -0.490787 -1.130079 Vib (Bot) 19 0.251253D+00 -0.599888 -1.381293 Vib (V=0) 0.192501D+05 4.284433 9.865272 Vib (V=0) 1 0.547045D+01 0.738023 1.699360 Vib (V=0) 2 0.314339D+01 0.497398 1.145301 Vib (V=0) 3 0.272705D+01 0.435693 1.003221 Vib (V=0) 4 0.224359D+01 0.350944 0.808078 Vib (V=0) 5 0.211781D+01 0.325886 0.750381 Vib (V=0) 6 0.197536D+01 0.295647 0.680752 Vib (V=0) 7 0.188669D+01 0.275700 0.634822 Vib (V=0) 8 0.173878D+01 0.240245 0.553184 Vib (V=0) 9 0.168268D+01 0.226002 0.520388 Vib (V=0) 10 0.132175D+01 0.121149 0.278956 Vib (V=0) 11 0.130571D+01 0.115845 0.266743 Vib (V=0) 12 0.127118D+01 0.104208 0.239948 Vib (V=0) 13 0.123007D+01 0.089929 0.207069 Vib (V=0) 14 0.118144D+01 0.072410 0.166731 Vib (V=0) 15 0.116525D+01 0.066419 0.152935 Vib (V=0) 16 0.114977D+01 0.060610 0.139560 Vib (V=0) 17 0.110896D+01 0.044915 0.103420 Vib (V=0) 18 0.109526D+01 0.039517 0.090991 Vib (V=0) 19 0.105958D+01 0.025133 0.057871 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107915D+09 8.033082 18.496856 Rotational 0.168079D+07 6.225512 14.334772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000534 -0.000000338 0.000000315 2 6 -0.000002353 0.000002250 0.000001254 3 6 -0.000001738 0.000000993 -0.000000012 4 6 -0.000002040 0.000000724 0.000002307 5 6 -0.000000195 0.000001539 0.000000234 6 6 0.000000281 -0.000000300 -0.000000355 7 8 -0.000002041 -0.000000768 -0.000000102 8 1 -0.000000917 -0.000002560 -0.000000111 9 1 -0.000001277 -0.000000811 0.000000587 10 1 -0.000001209 -0.000000634 0.000000237 11 1 -0.000001615 -0.000001756 -0.000000298 12 1 -0.000000439 0.000001145 0.000000079 13 1 0.000000010 0.000000954 0.000000707 14 1 -0.000000164 0.000002581 -0.000000599 15 1 0.000000732 0.000001654 0.000000040 16 1 0.000000367 -0.000000075 -0.000000082 17 1 -0.000000970 0.000001012 0.000000219 18 6 -0.000000815 -0.000009235 -0.000000279 19 6 0.000002982 -0.000002913 0.000008366 20 8 0.000001850 -0.000000399 -0.000007124 21 6 -0.000002213 -0.000000056 0.000003915 22 8 0.000001146 0.000000398 -0.000003404 23 6 0.000005026 0.000003457 -0.000002605 24 1 0.000000469 -0.000002825 0.000000320 25 8 0.000001743 0.000000611 -0.000002088 26 1 0.000003915 0.000005355 -0.000001520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009235 RMS 0.000002361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005186 RMS 0.000001017 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 --- -0.02279 0.00033 0.00166 0.00257 0.00392 Eigenvalues --- 0.00777 0.01041 0.01384 0.01497 0.01622 Eigenvalues --- 0.01829 0.01865 0.02034 0.02364 0.02503 Eigenvalues --- 0.03091 0.03268 0.03744 0.04224 0.04441 Eigenvalues --- 0.04613 0.04663 0.04833 0.04966 0.05106 Eigenvalues --- 0.05299 0.05837 0.06026 0.06290 0.06631 Eigenvalues --- 0.07489 0.07668 0.10460 0.11639 0.12446 Eigenvalues --- 0.12662 0.12796 0.12970 0.13695 0.14503 Eigenvalues --- 0.14774 0.16208 0.17032 0.17671 0.20333 Eigenvalues --- 0.23878 0.24154 0.25896 0.28097 0.29706 Eigenvalues --- 0.29846 0.31539 0.31657 0.33194 0.33835 Eigenvalues --- 0.34217 0.34338 0.35095 0.35125 0.35402 Eigenvalues --- 0.35485 0.35680 0.36273 0.36978 0.37393 Eigenvalues --- 0.39011 0.41794 0.43459 0.48018 0.50408 Eigenvalues --- 0.89848 0.90793 Eigenvectors required to have negative eigenvalues: R14 R7 D67 D30 D80 1 -0.57302 -0.51553 0.17789 -0.15808 -0.14760 D12 D77 D33 D69 D13 1 0.14732 -0.14009 -0.13891 -0.13488 0.13266 Angle between quadratic step and forces= 78.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022836 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83916 0.00000 0.00000 -0.00000 -0.00000 2.83916 R2 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R3 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R4 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 R5 2.63006 -0.00000 0.00000 -0.00001 -0.00001 2.63005 R6 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R7 4.42207 -0.00000 0.00000 0.00018 0.00018 4.42224 R8 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R9 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R10 2.64057 -0.00000 0.00000 0.00001 0.00001 2.64058 R11 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R12 2.86141 -0.00000 0.00000 0.00001 0.00001 2.86142 R13 2.05703 0.00000 0.00000 0.00000 0.00000 2.05704 R14 4.07423 0.00000 0.00000 -0.00025 -0.00025 4.07398 R15 2.69010 0.00000 0.00000 0.00000 0.00000 2.69010 R16 2.08351 -0.00000 0.00000 -0.00000 -0.00000 2.08351 R17 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R18 1.83234 -0.00000 0.00000 -0.00000 -0.00000 1.83234 R19 2.78002 0.00000 0.00000 -0.00002 -0.00002 2.78000 R20 2.64428 -0.00000 0.00000 -0.00000 -0.00000 2.64428 R21 2.04403 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R22 2.65767 -0.00001 0.00000 -0.00001 -0.00001 2.65766 R23 2.27342 0.00000 0.00000 0.00000 0.00000 2.27343 R24 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R25 2.27451 -0.00000 0.00000 -0.00001 -0.00001 2.27450 R26 2.81210 -0.00000 0.00000 0.00002 0.00002 2.81212 R27 2.04697 0.00000 0.00000 0.00001 0.00001 2.04697 A1 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A2 1.94831 -0.00000 0.00000 0.00000 0.00000 1.94831 A3 1.92089 0.00000 0.00000 0.00001 0.00001 1.92090 A4 1.87856 -0.00000 0.00000 -0.00002 -0.00002 1.87855 A5 1.89190 -0.00000 0.00000 0.00001 0.00001 1.89190 A6 1.87264 -0.00000 0.00000 -0.00000 -0.00000 1.87264 A7 2.13764 0.00000 0.00000 0.00001 0.00001 2.13765 A8 2.01639 -0.00000 0.00000 -0.00000 -0.00000 2.01639 A9 1.87896 -0.00000 0.00000 -0.00001 -0.00001 1.87895 A10 2.06155 -0.00000 0.00000 0.00001 0.00001 2.06156 A11 1.73899 -0.00000 0.00000 -0.00003 -0.00003 1.73896 A12 1.41470 0.00000 0.00000 -0.00000 -0.00000 1.41470 A13 2.15097 0.00000 0.00000 0.00002 0.00002 2.15099 A14 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 A15 2.05645 -0.00000 0.00000 -0.00001 -0.00001 2.05644 A16 2.13487 -0.00000 0.00000 -0.00000 -0.00000 2.13487 A17 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 A18 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A19 2.13781 0.00000 0.00000 -0.00001 -0.00001 2.13780 A20 2.05471 -0.00000 0.00000 -0.00001 -0.00001 2.05470 A21 1.77618 0.00000 0.00000 0.00002 0.00002 1.77620 A22 1.98507 -0.00000 0.00000 -0.00000 -0.00000 1.98507 A23 1.82901 -0.00000 0.00000 -0.00001 -0.00001 1.82900 A24 1.51936 -0.00000 0.00000 0.00004 0.00004 1.51940 A25 1.96098 -0.00000 0.00000 -0.00001 -0.00001 1.96097 A26 1.91461 0.00000 0.00000 0.00001 0.00001 1.91462 A27 1.91973 0.00000 0.00000 -0.00000 -0.00000 1.91973 A28 1.93642 0.00000 0.00000 0.00000 0.00000 1.93642 A29 1.85151 -0.00000 0.00000 -0.00001 -0.00001 1.85150 A30 1.87791 -0.00000 0.00000 0.00000 0.00000 1.87791 A31 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A32 1.64124 0.00000 0.00000 0.00002 0.00002 1.64126 A33 1.89081 -0.00000 0.00000 -0.00004 -0.00004 1.89077 A34 1.57990 -0.00000 0.00000 -0.00014 -0.00014 1.57976 A35 1.88567 -0.00000 0.00000 0.00002 0.00002 1.88568 A36 2.10068 0.00000 0.00000 0.00003 0.00003 2.10071 A37 2.20738 0.00000 0.00000 0.00003 0.00003 2.20741 A38 1.87373 0.00000 0.00000 0.00001 0.00001 1.87374 A39 2.29250 -0.00000 0.00000 -0.00001 -0.00001 2.29249 A40 2.11695 -0.00000 0.00000 0.00000 0.00000 2.11696 A41 1.90533 -0.00000 0.00000 -0.00001 -0.00001 1.90533 A42 2.12385 -0.00000 0.00000 -0.00000 -0.00000 2.12385 A43 1.88354 0.00000 0.00000 0.00001 0.00001 1.88355 A44 2.27566 0.00000 0.00000 -0.00001 -0.00001 2.27566 A45 1.92845 0.00000 0.00000 0.00004 0.00004 1.92850 A46 1.73460 0.00000 0.00000 0.00012 0.00012 1.73472 A47 1.54334 -0.00000 0.00000 -0.00000 -0.00000 1.54334 A48 1.86035 -0.00000 0.00000 -0.00002 -0.00002 1.86033 A49 2.20826 0.00000 0.00000 -0.00002 -0.00002 2.20824 A50 2.08359 -0.00000 0.00000 -0.00004 -0.00004 2.08355 D1 0.54155 -0.00000 0.00000 -0.00081 -0.00081 0.54074 D2 -2.99467 -0.00000 0.00000 -0.00076 -0.00076 -2.99543 D3 -1.45264 0.00000 0.00000 -0.00077 -0.00077 -1.45341 D4 2.64534 -0.00000 0.00000 -0.00083 -0.00083 2.64451 D5 -0.89087 -0.00000 0.00000 -0.00078 -0.00078 -0.89165 D6 0.65115 0.00000 0.00000 -0.00079 -0.00079 0.65036 D7 -1.56041 -0.00000 0.00000 -0.00082 -0.00082 -1.56123 D8 1.18656 -0.00000 0.00000 -0.00077 -0.00077 1.18579 D9 2.72859 0.00000 0.00000 -0.00078 -0.00078 2.72781 D10 -3.04086 0.00000 0.00000 0.00006 0.00006 -3.04080 D11 -0.09893 0.00000 0.00000 0.00006 0.00006 -0.09887 D12 0.50499 0.00000 0.00000 0.00001 0.00002 0.50501 D13 -2.83626 0.00000 0.00000 0.00001 0.00001 -2.83624 D14 -0.97763 -0.00000 0.00000 0.00003 0.00003 -0.97760 D15 1.96430 -0.00000 0.00000 0.00003 0.00003 1.96433 D16 1.06291 0.00000 0.00000 -0.00015 -0.00015 1.06276 D17 2.99176 0.00000 0.00000 -0.00013 -0.00013 2.99163 D18 -1.04000 -0.00000 0.00000 -0.00017 -0.00017 -1.04017 D19 -1.18383 0.00000 0.00000 -0.00014 -0.00014 -1.18396 D20 0.74502 0.00000 0.00000 -0.00012 -0.00012 0.74490 D21 2.99645 -0.00000 0.00000 -0.00016 -0.00016 2.99629 D22 3.05372 0.00000 0.00000 -0.00015 -0.00015 3.05357 D23 -1.30062 0.00000 0.00000 -0.00014 -0.00014 -1.30075 D24 0.95081 -0.00000 0.00000 -0.00017 -0.00017 0.95064 D25 0.03619 0.00000 0.00000 0.00006 0.00006 0.03625 D26 2.94409 0.00000 0.00000 0.00003 0.00003 2.94412 D27 -2.90603 0.00000 0.00000 0.00006 0.00006 -2.90596 D28 0.00188 0.00000 0.00000 0.00003 0.00003 0.00191 D29 3.07729 -0.00000 0.00000 0.00001 0.00001 3.07730 D30 -0.57218 0.00000 0.00000 -0.00005 -0.00005 -0.57222 D31 1.04880 -0.00000 0.00000 0.00001 0.00001 1.04881 D32 0.17059 -0.00000 0.00000 0.00004 0.00004 0.17063 D33 2.80431 0.00000 0.00000 -0.00001 -0.00001 2.80429 D34 -1.85790 0.00000 0.00000 0.00004 0.00004 -1.85786 D35 -3.06408 -0.00000 0.00000 -0.00010 -0.00010 -3.06418 D36 1.05650 0.00000 0.00000 -0.00011 -0.00011 1.05639 D37 -1.00581 -0.00000 0.00000 -0.00011 -0.00011 -1.00592 D38 0.56711 -0.00000 0.00000 -0.00005 -0.00005 0.56706 D39 -1.59550 -0.00000 0.00000 -0.00005 -0.00005 -1.59556 D40 2.62537 -0.00000 0.00000 -0.00006 -0.00006 2.62531 D41 -1.06176 -0.00000 0.00000 -0.00009 -0.00009 -1.06185 D42 3.05881 0.00000 0.00000 -0.00009 -0.00009 3.05872 D43 0.99650 -0.00000 0.00000 -0.00010 -0.00010 0.99640 D44 -0.97902 -0.00000 0.00000 -0.00011 -0.00011 -0.97913 D45 0.97156 0.00000 0.00000 -0.00007 -0.00007 0.97149 D46 3.05780 -0.00000 0.00000 -0.00010 -0.00010 3.05770 D47 3.06146 -0.00000 0.00000 -0.00011 -0.00011 3.06136 D48 -1.27114 -0.00000 0.00000 -0.00006 -0.00006 -1.27120 D49 0.81509 -0.00000 0.00000 -0.00009 -0.00009 0.81500 D50 1.07556 -0.00000 0.00000 -0.00011 -0.00011 1.07545 D51 3.02614 0.00000 0.00000 -0.00006 -0.00006 3.02608 D52 -1.17080 -0.00000 0.00000 -0.00010 -0.00010 -1.17090 D53 -1.28492 0.00000 0.00000 0.00005 0.00005 -1.28487 D54 0.86551 0.00000 0.00000 0.00006 0.00006 0.86558 D55 2.90003 0.00000 0.00000 0.00006 0.00006 2.90009 D56 1.81967 0.00000 0.00000 -0.00002 -0.00002 1.81966 D57 -1.32411 0.00000 0.00000 -0.00003 -0.00003 -1.32414 D58 -0.11366 -0.00000 0.00000 0.00002 0.00002 -0.11364 D59 3.02574 0.00000 0.00000 0.00001 0.00001 3.02575 D60 -2.84079 -0.00000 0.00000 -0.00016 -0.00016 -2.84095 D61 0.29861 -0.00000 0.00000 -0.00017 -0.00017 0.29845 D62 0.12656 -0.00000 0.00000 0.00013 0.00013 0.12669 D63 -1.74159 -0.00000 0.00000 -0.00002 -0.00002 -1.74161 D64 1.94005 -0.00000 0.00000 0.00015 0.00015 1.94020 D65 1.88437 0.00000 0.00000 0.00014 0.00014 1.88451 D66 0.01621 -0.00000 0.00000 -0.00001 -0.00001 0.01621 D67 -2.58533 0.00000 0.00000 0.00016 0.00016 -2.58517 D68 -1.70406 0.00000 0.00000 0.00033 0.00033 -1.70373 D69 2.71097 0.00000 0.00000 0.00019 0.00019 2.71116 D70 0.10943 0.00000 0.00000 0.00035 0.00035 0.10978 D71 0.17116 0.00000 0.00000 -0.00003 -0.00003 0.17113 D72 -2.96851 -0.00000 0.00000 -0.00002 -0.00002 -2.96853 D73 2.99543 -0.00000 0.00000 0.00004 0.00004 2.99546 D74 -0.16178 -0.00000 0.00000 0.00002 0.00002 -0.16176 D75 -1.91565 -0.00000 0.00000 -0.00010 -0.00010 -1.91575 D76 0.08803 0.00000 0.00000 -0.00001 -0.00001 0.08802 D77 2.73557 -0.00000 0.00000 -0.00016 -0.00016 2.73542 D78 1.20850 -0.00000 0.00000 -0.00011 -0.00011 1.20839 D79 -3.07101 0.00000 0.00000 -0.00002 -0.00002 -3.07104 D80 -0.42346 -0.00000 0.00000 -0.00017 -0.00017 -0.42363 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001462 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-3.201705D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3918 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0866 -DE/DX = 0.0 ! ! R7 R(2,18) 2.3401 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3992 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0888 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0891 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5142 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R14 R(5,23) 2.156 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4235 -DE/DX = 0.0 ! ! R16 R(6,9) 1.1025 -DE/DX = 0.0 ! ! R17 R(6,10) 1.0937 -DE/DX = 0.0 ! ! R18 R(7,8) 0.9696 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4711 -DE/DX = 0.0 ! ! R20 R(18,23) 1.3993 -DE/DX = 0.0 ! ! R21 R(18,26) 1.0817 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4064 -DE/DX = 0.0 ! ! R23 R(19,25) 1.203 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3913 -DE/DX = 0.0 ! ! R25 R(21,22) 1.2036 -DE/DX = 0.0 ! ! R26 R(21,23) 1.4881 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.6604 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.6299 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.0589 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.6336 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.3977 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.2946 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.4776 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5306 -DE/DX = 0.0 ! ! A9 A(1,2,18) 107.6566 -DE/DX = 0.0 ! ! A10 A(3,2,14) 118.1182 -DE/DX = 0.0 ! ! A11 A(3,2,18) 99.6369 -DE/DX = 0.0 ! ! A12 A(14,2,18) 81.0564 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.2414 -DE/DX = 0.0 ! ! A14 A(2,3,13) 117.9776 -DE/DX = 0.0 ! ! A15 A(4,3,13) 117.8261 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.3192 -DE/DX = 0.0 ! ! A17 A(3,4,12) 117.905 -DE/DX = 0.0 ! ! A18 A(5,4,12) 118.4446 -DE/DX = 0.0 ! ! A19 A(4,5,6) 122.4874 -DE/DX = 0.0 ! ! A20 A(4,5,11) 117.726 -DE/DX = 0.0 ! ! A21 A(4,5,23) 101.7678 -DE/DX = 0.0 ! ! A22 A(6,5,11) 113.7363 -DE/DX = 0.0 ! ! A23 A(6,5,23) 104.7946 -DE/DX = 0.0 ! ! A24 A(11,5,23) 87.0528 -DE/DX = 0.0 ! ! A25 A(5,6,7) 112.3558 -DE/DX = 0.0 ! ! A26 A(5,6,9) 109.6994 -DE/DX = 0.0 ! ! A27 A(5,6,10) 109.9927 -DE/DX = 0.0 ! ! A28 A(7,6,9) 110.9486 -DE/DX = 0.0 ! ! A29 A(7,6,10) 106.0834 -DE/DX = 0.0 ! ! A30 A(9,6,10) 107.5965 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.9913 -DE/DX = 0.0 ! ! A32 A(2,18,19) 94.0361 -DE/DX = 0.0 ! ! A33 A(2,18,23) 108.3354 -DE/DX = 0.0 ! ! A34 A(2,18,26) 90.5215 -DE/DX = 0.0 ! ! A35 A(19,18,23) 108.0408 -DE/DX = 0.0 ! ! A36 A(19,18,26) 120.3601 -DE/DX = 0.0 ! ! A37 A(23,18,26) 126.4734 -DE/DX = 0.0 ! ! A38 A(18,19,20) 107.357 -DE/DX = 0.0 ! ! A39 A(18,19,25) 131.3505 -DE/DX = 0.0 ! ! A40 A(20,19,25) 121.2925 -DE/DX = 0.0 ! ! A41 A(19,20,21) 109.1675 -DE/DX = 0.0 ! ! A42 A(20,21,22) 121.6875 -DE/DX = 0.0 ! ! A43 A(20,21,23) 107.9192 -DE/DX = 0.0 ! ! A44 A(22,21,23) 130.3859 -DE/DX = 0.0 ! ! A45 A(5,23,18) 110.4923 -DE/DX = 0.0 ! ! A46 A(5,23,21) 99.3853 -DE/DX = 0.0 ! ! A47 A(5,23,24) 88.4268 -DE/DX = 0.0 ! ! A48 A(18,23,21) 106.59 -DE/DX = 0.0 ! ! A49 A(18,23,24) 126.5242 -DE/DX = 0.0 ! ! A50 A(21,23,24) 119.381 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 31.0283 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -171.5818 -DE/DX = 0.0 ! ! D3 D(15,1,2,18) -83.2304 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 151.5668 -DE/DX = 0.0 ! ! D5 D(16,1,2,14) -51.0433 -DE/DX = 0.0 ! ! D6 D(16,1,2,18) 37.3081 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -89.4048 -DE/DX = 0.0 ! ! D8 D(17,1,2,14) 67.9851 -DE/DX = 0.0 ! ! D9 D(17,1,2,18) 156.3365 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -174.2285 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -5.6682 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) 28.934 -DE/DX = 0.0 ! ! D13 D(14,2,3,13) -162.5057 -DE/DX = 0.0 ! ! D14 D(18,2,3,4) -56.0142 -DE/DX = 0.0 ! ! D15 D(18,2,3,13) 112.546 -DE/DX = 0.0 ! ! D16 D(1,2,18,19) 60.9002 -DE/DX = 0.0 ! ! D17 D(1,2,18,23) 171.4152 -DE/DX = 0.0 ! ! D18 D(1,2,18,26) -59.5875 -DE/DX = 0.0 ! ! D19 D(3,2,18,19) -67.8283 -DE/DX = 0.0 ! ! D20 D(3,2,18,23) 42.6867 -DE/DX = 0.0 ! ! D21 D(3,2,18,26) 171.6841 -DE/DX = 0.0 ! ! D22 D(14,2,18,19) 174.9653 -DE/DX = 0.0 ! ! D23 D(14,2,18,23) -74.5198 -DE/DX = 0.0 ! ! D24 D(14,2,18,26) 54.4776 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 2.0734 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 168.6841 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) -166.5031 -DE/DX = 0.0 ! ! D28 D(13,3,4,12) 0.1076 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 176.3159 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -32.7833 -DE/DX = 0.0 ! ! D31 D(3,4,5,23) 60.0919 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 9.7742 -DE/DX = 0.0 ! ! D33 D(12,4,5,11) 160.675 -DE/DX = 0.0 ! ! D34 D(12,4,5,23) -106.4498 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -175.5587 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) 60.5329 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -57.6288 -DE/DX = 0.0 ! ! D38 D(11,5,6,7) 32.4928 -DE/DX = 0.0 ! ! D39 D(11,5,6,9) -91.4156 -DE/DX = 0.0 ! ! D40 D(11,5,6,10) 150.4227 -DE/DX = 0.0 ! ! D41 D(23,5,6,7) -60.8346 -DE/DX = 0.0 ! ! D42 D(23,5,6,9) 175.2569 -DE/DX = 0.0 ! ! D43 D(23,5,6,10) 57.0953 -DE/DX = 0.0 ! ! D44 D(4,5,23,18) -56.0938 -DE/DX = 0.0 ! ! D45 D(4,5,23,21) 55.6661 -DE/DX = 0.0 ! ! D46 D(4,5,23,24) 175.1988 -DE/DX = 0.0 ! ! D47 D(6,5,23,18) 175.4089 -DE/DX = 0.0 ! ! D48 D(6,5,23,21) -72.8312 -DE/DX = 0.0 ! ! D49 D(6,5,23,24) 46.7014 -DE/DX = 0.0 ! ! D50 D(11,5,23,18) 61.6253 -DE/DX = 0.0 ! ! D51 D(11,5,23,21) 173.3852 -DE/DX = 0.0 ! ! D52 D(11,5,23,24) -67.0821 -DE/DX = 0.0 ! ! D53 D(5,6,7,8) -73.6206 -DE/DX = 0.0 ! ! D54 D(9,6,7,8) 49.5903 -DE/DX = 0.0 ! ! D55 D(10,6,7,8) 166.1593 -DE/DX = 0.0 ! ! D56 D(2,18,19,20) 104.2595 -DE/DX = 0.0 ! ! D57 D(2,18,19,25) -75.866 -DE/DX = 0.0 ! ! D58 D(23,18,19,20) -6.5125 -DE/DX = 0.0 ! ! D59 D(23,18,19,25) 173.362 -DE/DX = 0.0 ! ! D60 D(26,18,19,20) -162.7652 -DE/DX = 0.0 ! ! D61 D(26,18,19,25) 17.1093 -DE/DX = 0.0 ! ! D62 D(2,18,23,5) 7.2514 -DE/DX = 0.0 ! ! D63 D(2,18,23,21) -99.786 -DE/DX = 0.0 ! ! D64 D(2,18,23,24) 111.1567 -DE/DX = 0.0 ! ! D65 D(19,18,23,5) 107.9664 -DE/DX = 0.0 ! ! D66 D(19,18,23,21) 0.929 -DE/DX = 0.0 ! ! D67 D(19,18,23,24) -148.1282 -DE/DX = 0.0 ! ! D68 D(26,18,23,5) -97.6355 -DE/DX = 0.0 ! ! D69 D(26,18,23,21) 155.3271 -DE/DX = 0.0 ! ! D70 D(26,18,23,24) 6.2698 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) 9.8066 -DE/DX = 0.0 ! ! D72 D(25,19,20,21) -170.0832 -DE/DX = 0.0 ! ! D73 D(19,20,21,22) 171.6253 -DE/DX = 0.0 ! ! D74 D(19,20,21,23) -9.2695 -DE/DX = 0.0 ! ! D75 D(20,21,23,5) -109.7586 -DE/DX = 0.0 ! ! D76 D(20,21,23,18) 5.0435 -DE/DX = 0.0 ! ! D77 D(20,21,23,24) 156.7368 -DE/DX = 0.0 ! ! D78 D(22,21,23,5) 69.2418 -DE/DX = 0.0 ! ! D79 D(22,21,23,18) -175.9561 -DE/DX = 0.0 ! ! D80 D(22,21,23,24) -24.2627 -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 0.262199D+01 0.666444D+01 0.222302D+02 x -0.618303D+00 -0.157157D+01 -0.524219D+01 y 0.254584D+01 0.647087D+01 0.215845D+02 z -0.106171D+00 -0.269860D+00 -0.900155D+00 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 0.121368D+03 0.179848D+02 0.200108D+02 aniso 0.533340D+02 0.790328D+01 0.879358D+01 xx 0.974633D+02 0.144426D+02 0.160695D+02 yx 0.562187D+01 0.833075D+00 0.926921D+00 yy 0.111339D+03 0.164988D+02 0.183574D+02 zx -0.639265D+00 -0.947293D-01 -0.105401D+00 zy 0.211315D+01 0.313137D+00 0.348412D+00 zz 0.155300D+03 0.230131D+02 0.256055D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.20292708 0.18141614 -0.17690500 6 0.81720743 -2.58743000 -0.04652738 6 3.14879917 -3.55314952 -0.78697814 6 3.67965594 -6.14153578 -0.88795309 6 1.86751258 -7.97738538 -0.32366950 6 2.38747650 -10.77958386 -0.57861453 8 0.20639537 -12.27420620 -0.08300950 1 -0.09722932 -12.25063549 1.72384309 1 3.96094682 -11.31893200 0.67610060 1 2.95480955 -11.21957227 -2.51678024 1 0.45745560 -7.52337133 1.10356557 1 5.41708287 -6.73282266 -1.81924812 1 4.49914100 -2.26143304 -1.64824138 1 -0.30714109 -3.68196394 1.27789192 1 1.19852255 1.11109468 -1.73027489 1 -1.82181580 0.50097150 -0.45018034 1 0.74145892 1.11529622 1.59938761 6 -1.80060753 -4.67939166 -2.93190722 6 -0.80343673 -3.30490419 -5.13302486 8 0.81258474 -4.96305586 -6.43771932 6 0.55643709 -7.38186296 -5.43937245 8 1.53204881 -9.18810151 -6.41869572 6 -1.00308414 -7.19446465 -3.10684873 1 -2.01765700 -8.84329803 -2.44196562 8 -1.16347586 -1.18420006 -5.86884528 1 -3.45883266 -3.99591045 -1.95150101 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.262199D+01 0.666444D+01 0.222302D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.262199D+01 0.666444D+01 0.222302D+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 0.121368D+03 0.179848D+02 0.200108D+02 aniso 0.533340D+02 0.790328D+01 0.879358D+01 xx 0.103951D+03 0.154039D+02 0.171392D+02 yx -0.127043D+02 -0.188258D+01 -0.209465D+01 yy 0.152265D+03 0.225633D+02 0.251050D+02 zx 0.801202D+01 0.118726D+01 0.132100D+01 zy 0.165475D+01 0.245208D+00 0.272831D+00 zz 0.107887D+03 0.159872D+02 0.177882D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\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,0.1461449775,-0.063593717,-0.0640994 334\C,0.0864603731,0.0553777626,1.4324134378\C,1.2192308207,-0.0395705 112,2.2354262973\C,1.1696165135,-0.0483363796,3.6337647826\C,-0.035992 2839,-0.0041988421,4.3388127782\C,-0.0988226212,-0.0954268918,5.848949 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WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 1 hours 2 minutes 22.3 seconds. Elapsed time: 0 days 0 hours 5 minutes 12.5 seconds. File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 17:53:18 2020.