Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/572034/Gau-26496.inp" -scrdir="/scratch/webmo-13362/572034/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26497. 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 10-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=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//1,2,3,16; 1/18=20,19=15,26=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; 1/18=20,19=15,26=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; -------------------------- C10H10O3N(+1) para-arenium -------------------------- Symbolic Z-matrix: Charge = 1 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 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 C 8 B8 3 A7 4 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 9 B12 10 A11 1 D10 0 H 9 B13 10 A12 1 D11 0 H 7 B14 8 A13 3 D12 0 H 6 B15 5 A14 4 D13 0 N 6 B16 5 A15 4 D14 0 O 17 B17 6 A16 5 D15 0 O 17 B18 6 A17 5 D16 0 H 5 B19 6 A18 7 D17 0 H 4 B20 5 A19 6 D18 0 O 2 B21 3 A20 4 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.52136 B2 1.3648 B3 1.34763 B4 1.34289 B5 1.50199 B6 1.54319 B7 1.34612 B8 1.50581 B9 1.52831 B10 1.11694 B11 1.11666 B12 1.1156 B13 1.11537 B14 1.09162 B15 1.11417 B16 1.52 B17 1.258 B18 1.48 B19 1.10471 B20 1.10393 B21 1.21272 B22 1.11623 B23 1.11566 A1 120.52574 A2 118.31369 A3 124.66316 A4 124.83003 A5 109.44813 A6 121.51886 A7 124.06365 A8 112.03518 A9 109.49905 A10 110.98614 A11 109.4038 A12 110.74888 A13 120.3397 A14 109.93512 A15 109.54448 A16 120. A17 120. A18 116.0861 A19 114.87108 A20 122.12962 A21 109.65551 A22 107.82269 D1 -179.26479 D2 -179.99396 D3 0.72204 D4 5.76487 D5 0.09158 D6 178.57697 D7 27.98599 D8 66.55683 D9 -174.86677 D10 172.56361 D11 -68.62748 D12 -161.80473 D13 -114.62877 D14 125.42583 D15 77.07184 D16 -102.92816 D17 -174.45472 D18 -179.73964 D19 1.51546 D20 149.63229 D21 -93.653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5214 estimate D2E/DX2 ! ! R2 R(1,10) 1.5283 estimate D2E/DX2 ! ! R3 R(1,23) 1.1162 estimate D2E/DX2 ! ! R4 R(1,24) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.3648 estimate D2E/DX2 ! ! R6 R(2,22) 1.2127 estimate D2E/DX2 ! ! R7 R(3,4) 1.3476 estimate D2E/DX2 ! ! R8 R(3,8) 1.3461 estimate D2E/DX2 ! ! R9 R(4,5) 1.3429 estimate D2E/DX2 ! ! R10 R(4,21) 1.1039 estimate D2E/DX2 ! ! R11 R(5,6) 1.502 estimate D2E/DX2 ! ! R12 R(5,20) 1.1047 estimate D2E/DX2 ! ! R13 R(6,7) 1.5432 estimate D2E/DX2 ! ! R14 R(6,16) 1.1142 estimate D2E/DX2 ! ! R15 R(6,17) 1.52 estimate D2E/DX2 ! ! R16 R(7,8) 1.5454 estimate D2E/DX2 ! ! R17 R(7,15) 1.0916 estimate D2E/DX2 ! ! R18 R(8,9) 1.5058 estimate D2E/DX2 ! ! R19 R(9,10) 1.5276 estimate D2E/DX2 ! ! R20 R(9,13) 1.1156 estimate D2E/DX2 ! ! R21 R(9,14) 1.1154 estimate D2E/DX2 ! ! R22 R(10,11) 1.1169 estimate D2E/DX2 ! ! R23 R(10,12) 1.1167 estimate D2E/DX2 ! ! R24 R(17,18) 1.258 estimate D2E/DX2 ! ! R25 R(17,19) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,10) 112.0352 estimate D2E/DX2 ! ! A2 A(2,1,23) 109.6555 estimate D2E/DX2 ! ! A3 A(2,1,24) 107.8227 estimate D2E/DX2 ! ! A4 A(10,1,23) 109.3789 estimate D2E/DX2 ! ! A5 A(10,1,24) 110.37 estimate D2E/DX2 ! ! A6 A(23,1,24) 107.4627 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.5257 estimate D2E/DX2 ! ! A8 A(1,2,22) 117.3403 estimate D2E/DX2 ! ! A9 A(3,2,22) 122.1296 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.3137 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.1674 estimate D2E/DX2 ! ! A12 A(4,3,8) 121.5189 estimate D2E/DX2 ! ! A13 A(3,4,5) 124.6632 estimate D2E/DX2 ! ! A14 A(3,4,21) 120.4642 estimate D2E/DX2 ! ! A15 A(5,4,21) 114.8711 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.83 estimate D2E/DX2 ! ! A17 A(4,5,20) 119.0835 estimate D2E/DX2 ! ! A18 A(6,5,20) 116.0861 estimate D2E/DX2 ! ! A19 A(5,6,7) 109.4481 estimate D2E/DX2 ! ! A20 A(5,6,16) 109.9351 estimate D2E/DX2 ! ! A21 A(5,6,17) 109.5445 estimate D2E/DX2 ! ! A22 A(7,6,16) 109.5702 estimate D2E/DX2 ! ! A23 A(7,6,17) 109.1692 estimate D2E/DX2 ! ! A24 A(16,6,17) 109.1573 estimate D2E/DX2 ! ! A25 A(6,7,8) 119.2409 estimate D2E/DX2 ! ! A26 A(6,7,15) 120.3164 estimate D2E/DX2 ! ! A27 A(8,7,15) 120.3397 estimate D2E/DX2 ! ! A28 A(3,8,7) 118.8116 estimate D2E/DX2 ! ! A29 A(3,8,9) 124.0636 estimate D2E/DX2 ! ! A30 A(7,8,9) 116.8451 estimate D2E/DX2 ! ! A31 A(8,9,10) 110.3294 estimate D2E/DX2 ! ! A32 A(8,9,13) 109.9148 estimate D2E/DX2 ! ! A33 A(8,9,14) 108.5045 estimate D2E/DX2 ! ! A34 A(10,9,13) 109.4038 estimate D2E/DX2 ! ! A35 A(10,9,14) 110.7489 estimate D2E/DX2 ! ! A36 A(13,9,14) 107.8991 estimate D2E/DX2 ! ! A37 A(1,10,9) 108.1862 estimate D2E/DX2 ! ! A38 A(1,10,11) 109.499 estimate D2E/DX2 ! ! A39 A(1,10,12) 110.9861 estimate D2E/DX2 ! ! A40 A(9,10,11) 109.8251 estimate D2E/DX2 ! ! A41 A(9,10,12) 110.7943 estimate D2E/DX2 ! ! A42 A(11,10,12) 107.5443 estimate D2E/DX2 ! ! A43 A(6,17,18) 120.0 estimate D2E/DX2 ! ! A44 A(6,17,19) 120.0 estimate D2E/DX2 ! ! A45 A(18,17,19) 120.0 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 27.986 estimate D2E/DX2 ! ! D2 D(10,1,2,22) -152.7579 estimate D2E/DX2 ! ! D3 D(23,1,2,3) 149.6323 estimate D2E/DX2 ! ! D4 D(23,1,2,22) -31.1116 estimate D2E/DX2 ! ! D5 D(24,1,2,3) -93.653 estimate D2E/DX2 ! ! D6 D(24,1,2,22) 85.6032 estimate D2E/DX2 ! ! D7 D(2,1,10,9) -53.1149 estimate D2E/DX2 ! ! D8 D(2,1,10,11) 66.5568 estimate D2E/DX2 ! ! D9 D(2,1,10,12) -174.8668 estimate D2E/DX2 ! ! D10 D(23,1,10,9) -174.9197 estimate D2E/DX2 ! ! D11 D(23,1,10,11) -55.248 estimate D2E/DX2 ! ! D12 D(23,1,10,12) 63.3284 estimate D2E/DX2 ! ! D13 D(24,1,10,9) 67.0505 estimate D2E/DX2 ! ! D14 D(24,1,10,11) -173.2778 estimate D2E/DX2 ! ! D15 D(24,1,10,12) -54.7014 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -179.2648 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 0.6509 estimate D2E/DX2 ! ! D18 D(22,2,3,4) 1.5155 estimate D2E/DX2 ! ! D19 D(22,2,3,8) -178.5689 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -179.994 estimate D2E/DX2 ! ! D21 D(2,3,4,21) 0.492 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.0916 estimate D2E/DX2 ! ! D23 D(8,3,4,21) -179.4225 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 172.3888 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -1.3359 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -7.6983 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 178.577 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.722 estimate D2E/DX2 ! ! D29 D(3,4,5,20) -179.0523 estimate D2E/DX2 ! ! D30 D(21,4,5,6) -179.7396 estimate D2E/DX2 ! ! D31 D(21,4,5,20) 0.486 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 5.7649 estimate D2E/DX2 ! ! D33 D(4,5,6,16) -114.6288 estimate D2E/DX2 ! ! D34 D(4,5,6,17) 125.4258 estimate D2E/DX2 ! ! D35 D(20,5,6,7) -174.4547 estimate D2E/DX2 ! ! D36 D(20,5,6,16) 65.1516 estimate D2E/DX2 ! ! D37 D(20,5,6,17) -54.7938 estimate D2E/DX2 ! ! D38 D(5,6,7,8) -12.6139 estimate D2E/DX2 ! ! D39 D(5,6,7,15) 163.708 estimate D2E/DX2 ! ! D40 D(16,6,7,8) 108.0021 estimate D2E/DX2 ! ! D41 D(16,6,7,15) -75.6759 estimate D2E/DX2 ! ! D42 D(17,6,7,8) -132.5053 estimate D2E/DX2 ! ! D43 D(17,6,7,15) 43.8167 estimate D2E/DX2 ! ! D44 D(5,6,17,18) 77.0718 estimate D2E/DX2 ! ! D45 D(5,6,17,19) -102.9282 estimate D2E/DX2 ! ! D46 D(7,6,17,18) -163.0962 estimate D2E/DX2 ! ! D47 D(7,6,17,19) 16.9038 estimate D2E/DX2 ! ! D48 D(16,6,17,18) -43.3484 estimate D2E/DX2 ! ! D49 D(16,6,17,19) 136.6516 estimate D2E/DX2 ! ! D50 D(6,7,8,3) 14.5163 estimate D2E/DX2 ! ! D51 D(6,7,8,9) -171.3085 estimate D2E/DX2 ! ! D52 D(15,7,8,3) -161.8047 estimate D2E/DX2 ! ! D53 D(15,7,8,9) 12.3704 estimate D2E/DX2 ! ! D54 D(3,8,9,10) -26.3828 estimate D2E/DX2 ! ! D55 D(3,8,9,13) -147.1167 estimate D2E/DX2 ! ! D56 D(3,8,9,14) 95.1107 estimate D2E/DX2 ! ! D57 D(7,8,9,10) 159.7793 estimate D2E/DX2 ! ! D58 D(7,8,9,13) 39.0454 estimate D2E/DX2 ! ! D59 D(7,8,9,14) -78.7272 estimate D2E/DX2 ! ! D60 D(8,9,10,1) 51.5245 estimate D2E/DX2 ! ! D61 D(8,9,10,11) -67.9418 estimate D2E/DX2 ! ! D62 D(8,9,10,12) 173.3945 estimate D2E/DX2 ! ! D63 D(13,9,10,1) 172.5636 estimate D2E/DX2 ! ! D64 D(13,9,10,11) 53.0973 estimate D2E/DX2 ! ! D65 D(13,9,10,12) -65.5664 estimate D2E/DX2 ! ! D66 D(14,9,10,1) -68.6275 estimate D2E/DX2 ! ! D67 D(14,9,10,11) 171.9062 estimate D2E/DX2 ! ! D68 D(14,9,10,12) 53.2425 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= 144 maximum allowed number of steps= 144. 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 1.521364 3 6 0 1.175640 0.000000 2.214580 4 6 0 1.123674 -0.015223 3.561119 5 6 0 2.197915 -0.017013 4.366942 6 6 0 3.623778 0.013176 3.895790 7 6 0 3.654858 0.192216 2.363334 8 6 0 2.349434 0.013220 1.555736 9 6 0 2.474594 -0.000459 0.055201 10 6 0 1.251012 -0.664782 -0.573386 11 1 0 1.241679 -1.753715 -0.324980 12 1 0 1.278117 -0.573551 -1.685983 13 1 0 3.393616 -0.557413 -0.244399 14 1 0 2.579799 1.051307 -0.300851 15 1 0 4.574747 0.500892 1.863170 16 1 0 4.134975 -0.937818 4.170871 17 7 0 4.350668 1.177291 4.549141 18 8 0 4.727737 1.091288 5.746215 19 8 0 4.614819 2.411951 3.776976 20 1 0 2.048375 -0.046063 5.461099 21 1 0 0.151381 -0.035506 4.083510 22 8 0 -1.077166 0.013985 2.078337 23 1 0 -0.906963 -0.531425 -0.375459 24 1 0 -0.067672 1.059964 -0.341474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521364 0.000000 3 C 2.507289 1.364800 0.000000 4 C 3.734226 2.328836 1.347627 0.000000 5 C 4.888896 3.595614 2.382855 1.342888 0.000000 6 C 5.320632 4.332417 2.969851 2.522564 1.501992 7 C 4.356636 3.755509 2.491103 2.807955 2.486142 8 C 2.817859 2.349723 1.346121 2.350501 2.815448 9 C 2.475210 2.876326 2.519961 3.757215 4.320641 10 C 1.528312 2.528822 2.867119 4.187155 5.071792 11 H 2.173222 2.833067 3.086947 4.258878 5.093589 12 H 2.192050 3.499945 3.943838 5.278983 6.147655 13 H 3.447763 3.865910 3.358081 4.464143 4.794392 14 H 2.801985 3.328825 3.066644 4.262933 4.803690 15 H 4.964938 4.614763 3.453739 3.880633 3.490907 16 H 5.947578 4.999741 3.669364 3.207945 2.153724 17 N 6.403828 5.429711 4.113026 3.579353 2.468583 18 O 7.520731 6.433644 5.126475 4.357555 3.087187 19 O 6.432698 5.674667 4.481800 4.257447 3.476974 20 H 5.832801 4.440662 3.362093 2.113279 1.104711 21 H 4.086469 2.566860 2.131494 1.103929 2.066151 22 O 2.340933 1.212725 2.256966 2.653902 3.995602 23 H 1.116228 2.168624 3.365703 4.459440 5.691683 24 H 1.115665 2.144357 3.033606 4.219664 5.334974 6 7 8 9 10 6 C 0.000000 7 C 1.543193 0.000000 8 C 2.664546 1.545440 0.000000 9 C 4.008857 2.599543 1.505808 0.000000 10 C 5.105211 3.890661 2.489855 1.527613 0.000000 11 H 5.158604 4.103304 2.808251 2.176815 1.116945 12 H 6.082973 4.757338 3.464212 2.188998 1.116661 13 H 4.185655 2.725887 2.157875 1.115598 2.170372 14 H 4.447405 2.998612 2.139535 1.115371 2.187445 15 H 2.296466 1.091623 2.298773 2.816158 4.282851 16 H 1.114173 2.185104 3.306291 4.535884 5.558756 17 N 1.520000 2.496453 3.784239 5.010214 6.264294 18 O 2.409382 3.661050 4.937476 6.217411 7.423527 19 O 2.598153 2.801273 3.977409 4.924620 6.301359 20 H 2.221620 3.497673 3.917398 5.422866 6.118301 21 H 3.477808 3.909631 3.350142 4.650357 4.826164 22 O 5.040041 4.743948 3.466223 4.087578 3.593434 23 H 6.250422 5.369810 3.824955 3.449975 2.171133 24 H 5.716378 4.682542 3.246149 2.782978 2.183451 11 12 13 14 15 11 H 0.000000 12 H 1.801789 0.000000 13 H 2.463425 2.560031 0.000000 14 H 3.107941 2.500626 1.803737 0.000000 15 H 4.580458 4.961722 2.637599 2.994289 0.000000 16 H 5.408283 6.526643 4.493209 5.135318 2.754772 17 N 6.481794 7.168179 5.186826 5.164714 2.778879 18 O 7.556854 8.361168 6.354962 6.417340 3.930650 19 O 6.749583 7.063336 5.145863 4.756188 2.704885 20 H 6.086505 7.207796 5.884204 5.889542 4.430216 21 H 4.855489 5.903057 5.432796 5.128450 4.978334 22 O 3.778589 4.479136 5.070453 4.484414 5.676927 23 H 2.472489 2.548299 4.302655 3.829898 6.010515 24 H 3.103459 2.507434 3.821760 2.647796 5.169630 16 17 18 19 20 16 H 0.000000 17 N 2.159467 0.000000 18 O 2.636351 1.258000 0.000000 19 O 3.406810 1.480000 2.373774 0.000000 20 H 2.610328 2.762031 2.924695 3.932523 0.000000 21 H 4.085440 4.395646 4.997729 5.099636 2.344451 22 O 5.696582 6.076145 6.950598 6.405803 4.606050 23 H 6.801133 7.403653 8.476906 7.509744 6.560108 24 H 6.481869 6.591935 7.749638 6.380847 6.274616 21 22 23 24 21 H 0.000000 22 O 2.352126 0.000000 23 H 4.609602 2.519435 0.000000 24 H 4.563828 2.822877 1.799468 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.300557 -0.132659 0.430971 2 6 0 2.220091 0.925961 0.268293 3 6 0 0.943551 0.569301 -0.057156 4 6 0 0.025335 1.544584 -0.204814 5 6 0 -1.263136 1.338790 -0.522364 6 6 0 -1.886455 -0.009087 -0.747486 7 6 0 -0.859139 -1.112019 -0.416415 8 6 0 0.625494 -0.727918 -0.224798 9 6 0 1.610756 -1.860268 -0.104386 10 6 0 3.022894 -1.370947 -0.420666 11 1 0 3.097784 -1.103783 -1.502600 12 1 0 3.774442 -2.171821 -0.218904 13 1 0 1.335841 -2.679792 -0.809625 14 1 0 1.556729 -2.267765 0.932475 15 1 0 -1.187018 -2.141400 -0.259855 16 1 0 -2.208778 -0.105954 -1.809609 17 7 0 -3.097342 -0.166930 0.157631 18 8 0 -4.179670 0.403855 -0.134490 19 8 0 -3.003038 -0.992132 1.382599 20 1 0 -1.933911 2.209206 -0.635602 21 1 0 0.307478 2.603617 -0.072515 22 8 0 2.539917 2.081144 0.452588 23 1 0 4.291810 0.296137 0.148984 24 1 0 3.349650 -0.407295 1.511190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5077241 0.4180406 0.3563425 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 859.1083197261 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.11D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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. EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 4 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -666.981742196 A.U. after 27 cycles NFock= 27 Conv=0.80D-08 -V/T= 2.0097 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.39359 -19.35447 -19.32121 -14.73986 -10.48353 Alpha occ. eigenvalues -- -10.48322 -10.44014 -10.43778 -10.43161 -10.42406 Alpha occ. eigenvalues -- -10.39783 -10.36931 -10.34623 -10.34244 -1.33603 Alpha occ. eigenvalues -- -1.22725 -1.12828 -1.09582 -1.03769 -0.99127 Alpha occ. eigenvalues -- -0.94078 -0.92369 -0.87387 -0.83296 -0.81180 Alpha occ. eigenvalues -- -0.78879 -0.73883 -0.71344 -0.70679 -0.69878 Alpha occ. eigenvalues -- -0.66039 -0.65640 -0.64479 -0.63899 -0.62022 Alpha occ. eigenvalues -- -0.61096 -0.59799 -0.59272 -0.58154 -0.58009 Alpha occ. eigenvalues -- -0.56132 -0.52379 -0.51495 -0.49617 -0.49291 Alpha occ. eigenvalues -- -0.47884 -0.46281 -0.45500 -0.43981 -0.42082 Alpha virt. eigenvalues -- -0.35561 -0.28478 -0.23338 -0.19722 -0.13932 Alpha virt. eigenvalues -- -0.07997 -0.06884 -0.05987 -0.05459 -0.04053 Alpha virt. eigenvalues -- -0.02732 -0.01794 -0.00821 0.00253 0.01211 Alpha virt. eigenvalues -- 0.02481 0.02628 0.03338 0.04462 0.06191 Alpha virt. eigenvalues -- 0.06677 0.08428 0.09035 0.11970 0.12335 Alpha virt. eigenvalues -- 0.16392 0.20703 0.24158 0.25193 0.29476 Alpha virt. eigenvalues -- 0.30147 0.32437 0.33276 0.34644 0.35215 Alpha virt. eigenvalues -- 0.36261 0.38426 0.39533 0.40161 0.40993 Alpha virt. eigenvalues -- 0.41231 0.42543 0.44074 0.45369 0.47729 Alpha virt. eigenvalues -- 0.49371 0.50129 0.51289 0.53395 0.55169 Alpha virt. eigenvalues -- 0.56556 0.57938 0.58506 0.60345 0.62360 Alpha virt. eigenvalues -- 0.63608 0.64252 0.64483 0.65189 0.65970 Alpha virt. eigenvalues -- 0.67586 0.68890 0.69614 0.71181 0.72960 Alpha virt. eigenvalues -- 0.73409 0.74902 0.75279 0.76784 0.77409 Alpha virt. eigenvalues -- 0.78452 0.79867 0.81295 0.82797 0.84700 Alpha virt. eigenvalues -- 0.86904 0.87342 0.88080 0.91390 0.92755 Alpha virt. eigenvalues -- 0.94447 0.96439 0.97328 1.01547 1.04751 Alpha virt. eigenvalues -- 1.06661 1.10905 1.12532 1.15027 1.15844 Alpha virt. eigenvalues -- 1.20162 1.21302 1.23669 1.26545 1.27181 Alpha virt. eigenvalues -- 1.29622 1.31182 1.33314 1.34464 1.42848 Alpha virt. eigenvalues -- 1.46453 1.47197 1.49043 1.53175 1.54594 Alpha virt. eigenvalues -- 1.56222 1.56946 1.57888 1.60524 1.61214 Alpha virt. eigenvalues -- 1.61482 1.63172 1.64691 1.66232 1.67724 Alpha virt. eigenvalues -- 1.68977 1.71012 1.72119 1.74055 1.74857 Alpha virt. eigenvalues -- 1.75487 1.76395 1.77731 1.79166 1.81287 Alpha virt. eigenvalues -- 1.83370 1.86511 1.87450 1.91667 1.92294 Alpha virt. eigenvalues -- 1.94262 1.95675 1.97344 1.99837 2.01420 Alpha virt. eigenvalues -- 2.05619 2.07952 2.10446 2.14274 2.15030 Alpha virt. eigenvalues -- 2.18985 2.20828 2.23231 2.26718 2.28328 Alpha virt. eigenvalues -- 2.31470 2.34230 2.36247 2.37490 2.38704 Alpha virt. eigenvalues -- 2.41862 2.42437 2.44255 2.48969 2.53067 Alpha virt. eigenvalues -- 2.56257 2.58761 2.61414 2.61848 2.70661 Alpha virt. eigenvalues -- 2.74569 2.79867 2.82202 2.83408 3.12295 Alpha virt. eigenvalues -- 3.19883 3.32461 3.51492 3.66947 3.81052 Alpha virt. eigenvalues -- 3.84592 3.93854 4.02367 4.04013 4.13048 Alpha virt. eigenvalues -- 4.19833 4.26876 4.33493 4.42195 4.59403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.329290 0.364375 -0.128969 0.017120 -0.000178 -0.000011 2 C 0.364375 4.666432 0.212414 -0.053860 0.013064 -0.000531 3 C -0.128969 0.212414 5.059220 0.352679 0.004560 -0.030992 4 C 0.017120 -0.053860 0.352679 5.126839 0.473397 -0.021170 5 C -0.000178 0.013064 0.004560 0.473397 5.078371 0.310514 6 C -0.000011 -0.000531 -0.030992 -0.021170 0.310514 5.301910 7 C -0.000141 0.007089 0.006172 -0.045123 -0.040690 0.261526 8 C -0.027726 -0.036411 0.482614 -0.087697 -0.034676 -0.011893 9 C -0.043769 -0.030038 -0.041277 0.010545 -0.000435 0.003514 10 C 0.302591 -0.026632 -0.001267 -0.001556 -0.000013 -0.000114 11 H -0.042681 -0.002286 0.001201 -0.000386 -0.000009 0.000003 12 H -0.023005 0.002474 0.000411 0.000035 -0.000000 0.000001 13 H 0.004386 0.000420 0.003639 -0.000214 0.000009 0.000053 14 H -0.003799 0.000422 -0.003355 -0.000375 0.000027 -0.000041 15 H 0.000004 -0.000050 0.002031 0.000337 0.002811 -0.034014 16 H 0.000000 0.000012 0.000923 -0.001085 -0.019218 0.336031 17 N -0.000000 0.000003 -0.000118 0.001166 -0.037834 0.159823 18 O 0.000000 -0.000000 -0.000001 0.000246 0.001614 -0.062201 19 O -0.000000 0.000000 0.000274 -0.000344 0.002361 -0.061856 20 H 0.000003 -0.000102 0.002351 -0.015949 0.358476 -0.044180 21 H 0.000864 -0.009680 -0.040022 0.360815 -0.039503 0.004504 22 O -0.092793 0.554796 -0.096820 0.006324 0.002014 -0.000015 23 H 0.362855 -0.020302 0.004597 -0.000211 0.000003 -0.000000 24 H 0.358158 -0.025535 0.002784 -0.000488 0.000004 0.000000 7 8 9 10 11 12 1 C -0.000141 -0.027726 -0.043769 0.302591 -0.042681 -0.023005 2 C 0.007089 -0.036411 -0.030038 -0.026632 -0.002286 0.002474 3 C 0.006172 0.482614 -0.041277 -0.001267 0.001201 0.000411 4 C -0.045123 -0.087697 0.010545 -0.001556 -0.000386 0.000035 5 C -0.040690 -0.034676 -0.000435 -0.000013 -0.000009 -0.000000 6 C 0.261526 -0.011893 0.003514 -0.000114 0.000003 0.000001 7 C 5.182473 0.397216 -0.059078 0.003865 0.000038 -0.000109 8 C 0.397216 5.018678 0.346914 -0.030385 -0.002063 0.003529 9 C -0.059078 0.346914 5.172519 0.334525 -0.043057 -0.025595 10 C 0.003865 -0.030385 0.334525 5.088578 0.384237 0.372111 11 H 0.000038 -0.002063 -0.043057 0.384237 0.553663 -0.025706 12 H -0.000109 0.003529 -0.025595 0.372111 -0.025706 0.508038 13 H -0.005535 -0.032668 0.371291 -0.031110 -0.003610 -0.001744 14 H -0.001498 -0.031382 0.362480 -0.028812 0.004527 -0.003992 15 H 0.351925 -0.020620 -0.002199 0.000062 0.000002 -0.000000 16 H -0.018618 -0.001046 -0.000093 0.000002 0.000000 -0.000000 17 N -0.020715 0.000726 -0.000041 0.000000 0.000000 -0.000000 18 O 0.004200 -0.000049 0.000000 -0.000000 -0.000000 0.000000 19 O 0.022751 -0.001106 -0.000031 -0.000000 0.000000 0.000000 20 H 0.003546 0.000407 0.000005 -0.000000 -0.000000 0.000000 21 H -0.000135 0.005660 -0.000115 -0.000032 -0.000004 0.000000 22 O -0.000109 0.005692 0.000136 0.003471 0.000028 -0.000065 23 H 0.000007 0.000434 0.004298 -0.030633 -0.003297 -0.001706 24 H -0.000028 -0.000613 -0.002359 -0.036000 0.004610 -0.004612 13 14 15 16 17 18 1 C 0.004386 -0.003799 0.000004 0.000000 -0.000000 0.000000 2 C 0.000420 0.000422 -0.000050 0.000012 0.000003 -0.000000 3 C 0.003639 -0.003355 0.002031 0.000923 -0.000118 -0.000001 4 C -0.000214 -0.000375 0.000337 -0.001085 0.001166 0.000246 5 C 0.000009 0.000027 0.002811 -0.019218 -0.037834 0.001614 6 C 0.000053 -0.000041 -0.034014 0.336031 0.159823 -0.062201 7 C -0.005535 -0.001498 0.351925 -0.018618 -0.020715 0.004200 8 C -0.032668 -0.031382 -0.020620 -0.001046 0.000726 -0.000049 9 C 0.371291 0.362480 -0.002199 -0.000093 -0.000041 0.000000 10 C -0.031110 -0.028812 0.000062 0.000002 0.000000 -0.000000 11 H -0.003610 0.004527 0.000002 0.000000 0.000000 -0.000000 12 H -0.001744 -0.003992 -0.000000 -0.000000 -0.000000 0.000000 13 H 0.517630 -0.022703 0.001829 0.000003 -0.000003 0.000000 14 H -0.022703 0.509097 0.000652 -0.000000 0.000003 -0.000000 15 H 0.001829 0.000652 0.418982 0.000142 -0.000018 0.000059 16 H 0.000003 -0.000000 0.000142 0.414961 -0.017208 -0.000058 17 N -0.000003 0.000003 -0.000018 -0.017208 6.153659 0.229046 18 O 0.000000 -0.000000 0.000059 -0.000058 0.229046 8.086804 19 O -0.000000 0.000008 0.005948 0.000928 0.221410 -0.055420 20 H 0.000000 -0.000000 -0.000071 -0.000952 -0.002449 0.004074 21 H 0.000001 0.000001 0.000007 -0.000103 -0.000045 0.000000 22 O 0.000003 -0.000002 0.000000 0.000000 0.000000 0.000000 23 H -0.000129 -0.000051 -0.000000 0.000000 0.000000 0.000000 24 H -0.000014 0.004530 -0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000003 0.000864 -0.092793 0.362855 0.358158 2 C 0.000000 -0.000102 -0.009680 0.554796 -0.020302 -0.025535 3 C 0.000274 0.002351 -0.040022 -0.096820 0.004597 0.002784 4 C -0.000344 -0.015949 0.360815 0.006324 -0.000211 -0.000488 5 C 0.002361 0.358476 -0.039503 0.002014 0.000003 0.000004 6 C -0.061856 -0.044180 0.004504 -0.000015 -0.000000 0.000000 7 C 0.022751 0.003546 -0.000135 -0.000109 0.000007 -0.000028 8 C -0.001106 0.000407 0.005660 0.005692 0.000434 -0.000613 9 C -0.000031 0.000005 -0.000115 0.000136 0.004298 -0.002359 10 C -0.000000 -0.000000 -0.000032 0.003471 -0.030633 -0.036000 11 H 0.000000 -0.000000 -0.000004 0.000028 -0.003297 0.004610 12 H 0.000000 0.000000 0.000000 -0.000065 -0.001706 -0.004612 13 H -0.000000 0.000000 0.000001 0.000003 -0.000129 -0.000014 14 H 0.000008 -0.000000 0.000001 -0.000002 -0.000051 0.004530 15 H 0.005948 -0.000071 0.000007 0.000000 -0.000000 -0.000000 16 H 0.000928 -0.000952 -0.000103 0.000000 0.000000 0.000000 17 N 0.221410 -0.002449 -0.000045 0.000000 0.000000 0.000000 18 O -0.055420 0.004074 0.000000 0.000000 0.000000 -0.000000 19 O 8.140847 0.000089 -0.000002 0.000000 -0.000000 0.000000 20 H 0.000089 0.450626 -0.004983 0.000004 -0.000000 -0.000000 21 H -0.000002 -0.004983 0.456860 0.017811 -0.000015 -0.000023 22 O 0.000000 0.000004 0.017811 7.969222 0.000584 -0.000562 23 H -0.000000 -0.000000 -0.000015 0.000584 0.480939 -0.016869 24 H 0.000000 -0.000000 -0.000023 -0.000562 -0.016869 0.511612 Mulliken charges: 1 1 C -0.376572 2 C 0.383926 3 C 0.206950 4 C -0.121045 5 C -0.074667 6 C -0.110862 7 C -0.049030 8 C 0.056466 9 C -0.358140 10 C -0.302887 11 H 0.174789 12 H 0.199934 13 H 0.198465 14 H 0.214265 15 H 0.272182 16 H 0.305378 17 N 0.312594 18 O -0.208316 19 O -0.275856 20 H 0.249106 21 H 0.248136 22 O -0.369718 23 H 0.219498 24 H 0.205404 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048330 2 C 0.383926 3 C 0.206950 4 C 0.127091 5 C 0.174440 6 C 0.194516 7 C 0.223152 8 C 0.056466 9 C 0.054590 10 C 0.071836 17 N 0.312594 18 O -0.208316 19 O -0.275856 22 O -0.369718 Electronic spatial extent (au): = 2999.0280 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3607 Y= -1.9465 Z= -3.7649 Tot= 4.4514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5992 YY= -67.0365 ZZ= -74.1590 XY= -9.9335 XZ= 8.6998 YZ= 0.4064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9990 YY= 1.5617 ZZ= -5.5608 XY= -9.9335 XZ= 8.6998 YZ= 0.4064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.7585 YYY= -6.4522 ZZZ= 0.0907 XYY= -17.9852 XXY= -16.9198 XXZ= -20.1284 XZZ= -4.1874 YZZ= 0.4785 YYZ= -5.2794 XYZ= -7.5976 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2645.0653 YYYY= -687.1975 ZZZZ= -208.5617 XXXY= -56.0038 XXXZ= 50.6727 YYYX= -35.7689 YYYZ= -7.8980 ZZZX= 17.6005 ZZZY= -0.3317 XXYY= -570.9293 XXZZ= -476.5808 YYZZ= -160.6151 XXYZ= 3.3490 YYXZ= -1.2587 ZZXY= 0.2609 N-N= 8.591083197261D+02 E-N=-3.254690233202D+03 KE= 6.605576989224D+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 -0.005197559 -0.003808008 -0.014955178 2 6 -0.092037232 -0.000052061 -0.087709164 3 6 0.048172418 -0.005090892 0.014432029 4 6 -0.022264019 -0.002334996 0.089985738 5 6 0.013019628 0.000226934 0.039525333 6 6 -0.012710839 0.018322905 -0.044321277 7 6 -0.065746407 -0.007640075 -0.014036354 8 6 0.137728892 0.015276429 0.004272803 9 6 0.013956516 -0.002687517 -0.009185719 10 6 -0.001380513 -0.004666094 -0.009490918 11 1 0.001033127 0.011140219 -0.004200168 12 1 0.000402005 -0.001941742 0.014567103 13 1 -0.007850177 0.010048170 0.004402405 14 1 -0.000036006 -0.009423196 0.001477543 15 1 -0.002436098 -0.005407777 0.001303400 16 1 -0.000696726 0.007434320 -0.000085682 17 7 0.059859798 0.105502010 0.021492189 18 8 -0.030331014 -0.004561544 -0.076122986 19 8 -0.034147649 -0.122517145 0.053727095 20 1 0.003740877 -0.000868408 -0.011051181 21 1 0.006861241 0.000648340 -0.012032634 22 8 -0.017456827 0.000510466 0.025325906 23 1 0.007797880 0.010604269 0.009781605 24 1 -0.000281316 -0.008714605 0.002898111 ------------------------------------------------------------------- Cartesian Forces: Max 0.137728892 RMS 0.037137620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136333463 RMS 0.021622719 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00234 0.00536 0.00675 Eigenvalues --- 0.00765 0.01248 0.01391 0.01572 0.01670 Eigenvalues --- 0.02054 0.02637 0.02811 0.03392 0.03681 Eigenvalues --- 0.04585 0.05175 0.05209 0.05716 0.05979 Eigenvalues --- 0.06146 0.06629 0.07580 0.07736 0.09081 Eigenvalues --- 0.09277 0.10461 0.11984 0.15034 0.15981 Eigenvalues --- 0.16000 0.16000 0.19309 0.19714 0.20662 Eigenvalues --- 0.22449 0.24299 0.24816 0.24997 0.25000 Eigenvalues --- 0.25000 0.27513 0.27871 0.28323 0.28866 Eigenvalues --- 0.29532 0.30367 0.31307 0.31530 0.31876 Eigenvalues --- 0.31905 0.31949 0.32008 0.32014 0.32038 Eigenvalues --- 0.32162 0.33166 0.33251 0.34570 0.34626 Eigenvalues --- 0.49140 0.51357 0.52862 0.55746 0.80350 Eigenvalues --- 0.98681 RFO step: Lambda=-1.23869670D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.04600501 RMS(Int)= 0.00098507 Iteration 2 RMS(Cart)= 0.00136794 RMS(Int)= 0.00012684 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00012680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87496 0.00043 0.00000 0.00140 0.00145 2.87641 R2 2.88809 0.01211 0.00000 0.01118 0.01120 2.89929 R3 2.10937 -0.01467 0.00000 -0.02001 -0.02001 2.08935 R4 2.10830 -0.00915 0.00000 -0.01246 -0.01246 2.09584 R5 2.57910 0.10989 0.00000 0.10787 0.10788 2.68698 R6 2.29172 0.02714 0.00000 0.01477 0.01477 2.30649 R7 2.54665 0.07944 0.00000 0.07580 0.07566 2.62231 R8 2.54380 0.05732 0.00000 0.05879 0.05844 2.60224 R9 2.53769 0.00831 0.00000 0.00881 0.00897 2.54666 R10 2.08612 -0.01175 0.00000 -0.01556 -0.01556 2.07056 R11 2.83835 0.00156 0.00000 -0.00292 -0.00260 2.83575 R12 2.08760 -0.01143 0.00000 -0.01517 -0.01517 2.07243 R13 2.91621 -0.01828 0.00000 -0.03531 -0.03516 2.88105 R14 2.10548 -0.00669 0.00000 -0.00907 -0.00907 2.09641 R15 2.87238 -0.01912 0.00000 -0.02704 -0.02704 2.84534 R16 2.92046 -0.08376 0.00000 -0.12739 -0.12758 2.79288 R17 2.06287 -0.00418 0.00000 -0.00537 -0.00537 2.05749 R18 2.84557 0.00338 0.00000 0.00449 0.00444 2.85000 R19 2.88677 0.01254 0.00000 0.01157 0.01158 2.89835 R20 2.10818 -0.01267 0.00000 -0.01724 -0.01724 2.09093 R21 2.10775 -0.00936 0.00000 -0.01274 -0.01274 2.09501 R22 2.11072 -0.01180 0.00000 -0.01612 -0.01612 2.09460 R23 2.11018 -0.01466 0.00000 -0.02001 -0.02001 2.09017 R24 2.37728 -0.08122 0.00000 -0.05295 -0.05295 2.32433 R25 2.79679 -0.13633 0.00000 -0.17553 -0.17553 2.62126 A1 1.95538 0.00789 0.00000 0.00604 0.00603 1.96141 A2 1.91385 -0.00843 0.00000 -0.01430 -0.01437 1.89948 A3 1.88186 -0.00099 0.00000 -0.00167 -0.00167 1.88019 A4 1.90902 0.00587 0.00000 0.01615 0.01619 1.92521 A5 1.92632 -0.00448 0.00000 -0.00337 -0.00336 1.92295 A6 1.87558 -0.00037 0.00000 -0.00369 -0.00374 1.87184 A7 2.10357 -0.01332 0.00000 -0.01280 -0.01283 2.09074 A8 2.04797 0.02323 0.00000 0.03321 0.03323 2.08120 A9 2.13156 -0.00990 0.00000 -0.02042 -0.02041 2.11116 A10 2.06496 0.01368 0.00000 0.00647 0.00677 2.07174 A11 2.09732 -0.01061 0.00000 -0.01029 -0.01017 2.08715 A12 2.12090 -0.00306 0.00000 0.00383 0.00340 2.12430 A13 2.17578 -0.02126 0.00000 -0.02516 -0.02516 2.15063 A14 2.10250 0.00298 0.00000 -0.00374 -0.00374 2.09875 A15 2.00488 0.01829 0.00000 0.02892 0.02892 2.03380 A16 2.17870 -0.01709 0.00000 -0.03485 -0.03438 2.14431 A17 2.07840 0.01085 0.00000 0.02231 0.02207 2.10047 A18 2.02608 0.00624 0.00000 0.01253 0.01230 2.03838 A19 1.91023 0.02737 0.00000 0.04269 0.04310 1.95333 A20 1.91873 -0.00556 0.00000 -0.00900 -0.00923 1.90950 A21 1.91191 -0.00748 0.00000 -0.00414 -0.00408 1.90783 A22 1.91236 -0.00571 0.00000 -0.00629 -0.00646 1.90590 A23 1.90536 -0.01205 0.00000 -0.01935 -0.01972 1.88564 A24 1.90515 0.00327 0.00000 -0.00416 -0.00427 1.90088 A25 2.08115 0.01860 0.00000 0.01976 0.01974 2.10089 A26 2.09992 -0.00935 0.00000 -0.00974 -0.00974 2.09018 A27 2.10032 -0.00907 0.00000 -0.00954 -0.00955 2.09077 A28 2.07365 -0.00429 0.00000 -0.00530 -0.00577 2.06789 A29 2.16532 -0.00504 0.00000 -0.00423 -0.00414 2.16117 A30 2.03933 0.00947 0.00000 0.00984 0.01021 2.04954 A31 1.92561 0.00854 0.00000 0.00595 0.00581 1.93142 A32 1.91838 -0.00574 0.00000 -0.00564 -0.00562 1.91276 A33 1.89376 -0.00016 0.00000 0.00100 0.00102 1.89478 A34 1.90946 0.00323 0.00000 0.00932 0.00935 1.91881 A35 1.93293 -0.00558 0.00000 -0.00584 -0.00578 1.92715 A36 1.88319 -0.00060 0.00000 -0.00520 -0.00521 1.87798 A37 1.88820 0.01710 0.00000 0.02084 0.02081 1.90902 A38 1.91112 -0.00258 0.00000 -0.00151 -0.00154 1.90958 A39 1.93707 -0.00626 0.00000 -0.00575 -0.00568 1.93139 A40 1.91681 -0.00396 0.00000 -0.00486 -0.00490 1.91191 A41 1.93372 -0.00671 0.00000 -0.00802 -0.00802 1.92571 A42 1.87700 0.00211 0.00000 -0.00104 -0.00110 1.87591 A43 2.09440 0.00184 0.00000 0.00298 0.00298 2.09737 A44 2.09440 -0.03144 0.00000 -0.05084 -0.05085 2.04355 A45 2.09440 0.02960 0.00000 0.04786 0.04786 2.14225 D1 0.48845 -0.00464 0.00000 -0.00627 -0.00625 0.48219 D2 -2.66613 -0.00405 0.00000 -0.00700 -0.00699 -2.67311 D3 2.61158 0.00222 0.00000 0.00832 0.00827 2.61984 D4 -0.54300 0.00280 0.00000 0.00760 0.00753 -0.53546 D5 -1.63455 -0.00333 0.00000 -0.00473 -0.00470 -1.63925 D6 1.49406 -0.00274 0.00000 -0.00545 -0.00543 1.48862 D7 -0.92703 -0.00325 0.00000 -0.00337 -0.00337 -0.93040 D8 1.16164 0.00064 0.00000 0.00227 0.00229 1.16392 D9 -3.05200 -0.00221 0.00000 -0.00349 -0.00347 -3.05547 D10 -3.05293 -0.00188 0.00000 -0.00048 -0.00052 -3.05344 D11 -0.96426 0.00201 0.00000 0.00516 0.00514 -0.95912 D12 1.10529 -0.00084 0.00000 -0.00059 -0.00062 1.10467 D13 1.17025 -0.00232 0.00000 -0.00378 -0.00379 1.16646 D14 -3.02427 0.00157 0.00000 0.00186 0.00186 -3.02241 D15 -0.95472 -0.00128 0.00000 -0.00389 -0.00390 -0.95862 D16 -3.12876 -0.00072 0.00000 -0.00330 -0.00329 -3.13205 D17 0.01136 -0.00093 0.00000 0.00029 0.00026 0.01162 D18 0.02645 -0.00158 0.00000 -0.00295 -0.00295 0.02350 D19 -3.11661 -0.00179 0.00000 0.00064 0.00060 -3.11602 D20 -3.14149 0.00001 0.00000 0.00346 0.00350 -3.13799 D21 0.00859 -0.00189 0.00000 -0.00074 -0.00061 0.00798 D22 0.00160 0.00023 0.00000 -0.00017 -0.00012 0.00148 D23 -3.13151 -0.00168 0.00000 -0.00437 -0.00423 -3.13574 D24 3.00875 0.00296 0.00000 0.00300 0.00305 3.01180 D25 -0.02332 0.00082 0.00000 -0.00103 -0.00098 -0.02430 D26 -0.13436 0.00276 0.00000 0.00671 0.00671 -0.12765 D27 3.11676 0.00062 0.00000 0.00268 0.00268 3.11944 D28 0.01260 -0.00355 0.00000 -0.00708 -0.00692 0.00568 D29 -3.12505 -0.00306 0.00000 -0.00326 -0.00306 -3.12811 D30 -3.13705 -0.00179 0.00000 -0.00322 -0.00309 -3.14013 D31 0.00848 -0.00130 0.00000 0.00061 0.00077 0.00925 D32 0.10062 0.00131 0.00000 0.00370 0.00389 0.10451 D33 -2.00065 -0.00537 0.00000 -0.00973 -0.00966 -2.01031 D34 2.18909 -0.00129 0.00000 0.00354 0.00367 2.19277 D35 -3.04481 0.00085 0.00000 0.00001 0.00019 -3.04462 D36 1.13711 -0.00583 0.00000 -0.01343 -0.01337 1.12374 D37 -0.95633 -0.00176 0.00000 -0.00016 -0.00003 -0.95636 D38 -0.22015 -0.00509 0.00000 -0.00542 -0.00544 -0.22560 D39 2.85724 -0.00217 0.00000 0.00288 0.00279 2.86004 D40 1.88499 0.00155 0.00000 0.00617 0.00631 1.89130 D41 -1.32079 0.00447 0.00000 0.01446 0.01454 -1.30625 D42 -2.31265 -0.00518 0.00000 -0.01439 -0.01419 -2.32684 D43 0.76475 -0.00226 0.00000 -0.00610 -0.00595 0.75880 D44 1.34516 -0.01154 0.00000 -0.02385 -0.02398 1.32118 D45 -1.79644 -0.01030 0.00000 -0.01794 -0.01806 -1.81450 D46 -2.84657 0.01003 0.00000 0.01400 0.01406 -2.83250 D47 0.29503 0.01127 0.00000 0.01991 0.01998 0.31501 D48 -0.75657 -0.00217 0.00000 -0.00774 -0.00768 -0.76425 D49 2.38502 -0.00093 0.00000 -0.00182 -0.00176 2.38326 D50 0.25336 -0.00183 0.00000 -0.00697 -0.00696 0.24639 D51 -2.98990 -0.00068 0.00000 -0.00403 -0.00402 -2.99392 D52 -2.82403 -0.00474 0.00000 -0.01526 -0.01519 -2.83922 D53 0.21590 -0.00359 0.00000 -0.01232 -0.01225 0.20365 D54 -0.46047 0.00499 0.00000 0.00780 0.00776 -0.45270 D55 -2.56767 -0.00079 0.00000 -0.00397 -0.00397 -2.57164 D56 1.65999 0.00329 0.00000 0.00493 0.00489 1.66488 D57 2.78868 0.00366 0.00000 0.00470 0.00469 2.79336 D58 0.68147 -0.00212 0.00000 -0.00707 -0.00705 0.67442 D59 -1.37405 0.00197 0.00000 0.00183 0.00181 -1.37224 D60 0.89927 0.00346 0.00000 0.00271 0.00265 0.90192 D61 -1.18581 -0.00138 0.00000 -0.00513 -0.00516 -1.19097 D62 3.02630 0.00266 0.00000 0.00418 0.00411 3.03042 D63 3.01180 0.00383 0.00000 0.00550 0.00548 3.01729 D64 0.92672 -0.00101 0.00000 -0.00235 -0.00233 0.92439 D65 -1.14435 0.00303 0.00000 0.00696 0.00694 -1.13741 D66 -1.19778 0.00170 0.00000 0.00137 0.00136 -1.19642 D67 3.00033 -0.00314 0.00000 -0.00648 -0.00646 2.99387 D68 0.92926 0.00090 0.00000 0.00283 0.00282 0.93207 Item Value Threshold Converged? Maximum Force 0.136333 0.000450 NO RMS Force 0.021623 0.000300 NO Maximum Displacement 0.224832 0.001800 NO RMS Displacement 0.045608 0.001200 NO Predicted change in Energy=-5.805858D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003583 0.002002 -0.017978 2 6 0 -0.039455 -0.002831 1.503538 3 6 0 1.174049 -0.000860 2.244599 4 6 0 1.108525 -0.016968 3.630623 5 6 0 2.199693 -0.012533 4.421477 6 6 0 3.598442 0.017518 3.878849 7 6 0 3.617649 0.189105 2.364073 8 6 0 2.378291 0.019327 1.577032 9 6 0 2.505431 0.009630 0.074275 10 6 0 1.278810 -0.649721 -0.568384 11 1 0 1.271891 -1.732092 -0.329628 12 1 0 1.322798 -0.552593 -1.669302 13 1 0 3.423019 -0.535812 -0.216943 14 1 0 2.611218 1.055561 -0.277715 15 1 0 4.538026 0.489290 1.865841 16 1 0 4.117705 -0.925785 4.145778 17 7 0 4.344329 1.174620 4.488662 18 8 0 4.748959 1.107068 5.648217 19 8 0 4.536612 2.292975 3.690919 20 1 0 2.093262 -0.038636 5.512673 21 1 0 0.137144 -0.038437 4.137082 22 8 0 -1.120814 0.006247 2.069494 23 1 0 -0.891352 -0.521506 -0.401996 24 1 0 -0.062795 1.056751 -0.354335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522133 0.000000 3 C 2.547402 1.421889 0.000000 4 C 3.812289 2.417136 1.387665 0.000000 5 C 4.952966 3.678076 2.406425 1.347634 0.000000 6 C 5.301747 4.344745 2.923832 2.502497 1.500616 7 C 4.332511 3.761884 2.453883 2.818212 2.506825 8 C 2.860699 2.418965 1.377045 2.414717 2.850225 9 C 2.503561 2.918800 2.546172 3.820950 4.357996 10 C 1.534240 2.539518 2.888748 4.249827 5.113976 11 H 2.170901 2.840858 3.103769 4.318788 5.137189 12 H 2.185126 3.496411 3.955396 5.331229 6.177232 13 H 3.467185 3.902929 3.376866 4.519938 4.825483 14 H 2.824397 3.364391 3.089264 4.322442 4.836588 15 H 4.934309 4.618093 3.420533 3.890017 3.500130 16 H 5.926521 5.011512 3.624234 3.185356 2.142151 17 N 6.366076 5.432763 4.058109 3.553384 2.452205 18 O 7.472987 6.429553 5.058864 4.311253 3.042557 19 O 6.289105 5.567383 4.319763 4.134157 3.363075 20 H 5.912403 4.541247 3.395097 2.124215 1.096684 21 H 4.157403 2.639698 2.158258 1.095693 2.082224 22 O 2.371039 1.220543 2.301545 2.721693 4.069145 23 H 1.105639 2.150770 3.397266 4.529468 5.751478 24 H 1.109071 2.138914 3.066396 4.290076 5.391716 6 7 8 9 10 6 C 0.000000 7 C 1.524585 0.000000 8 C 2.605213 1.477926 0.000000 9 C 3.958474 2.551943 1.508157 0.000000 10 C 5.060018 3.843579 2.501858 1.533738 0.000000 11 H 5.117154 4.055812 2.815483 2.172178 1.108414 12 H 6.023750 4.699422 3.461191 2.180545 1.106069 13 H 4.136721 2.687941 2.148949 1.106473 2.175802 14 H 4.396495 2.956804 2.137317 1.108630 2.183526 15 H 2.271033 1.088779 2.229065 2.751585 4.224368 16 H 1.109371 2.160442 3.243031 4.477897 5.509887 17 N 1.505691 2.452179 3.698323 4.921946 6.188646 18 O 2.375178 3.592787 4.835059 6.107914 7.333101 19 O 2.468438 2.651656 3.781051 4.734920 6.116731 20 H 2.222183 3.505610 3.946374 5.454207 6.165712 21 H 3.471368 3.912704 3.402930 4.702924 4.880418 22 O 5.054233 4.751131 3.533614 4.138909 3.625864 23 H 6.226912 5.337339 3.860002 3.470890 2.180304 24 H 5.692496 4.657061 3.281056 2.806413 2.181231 11 12 13 14 15 11 H 0.000000 12 H 1.785647 0.000000 13 H 2.463968 2.553538 0.000000 14 H 3.093139 2.486504 1.787507 0.000000 15 H 4.519100 4.890853 2.575279 2.937360 0.000000 16 H 5.364518 6.462656 4.434862 5.075679 2.716104 17 N 6.411301 7.073432 5.090885 5.073086 2.717791 18 O 7.475659 8.248584 6.233560 6.299941 3.838296 19 O 6.559297 6.867156 4.951112 4.581309 2.565968 20 H 6.137990 7.241445 5.902875 5.915584 4.422099 21 H 4.909951 5.948464 5.477398 5.177674 4.980441 22 O 3.808235 4.501349 5.115471 4.531944 5.683070 23 H 2.479995 2.551370 4.318361 3.843252 5.970171 24 H 3.091868 2.497798 3.834844 2.675111 5.139917 16 17 18 19 20 16 H 0.000000 17 N 2.140240 0.000000 18 O 2.605436 1.229982 0.000000 19 O 3.277620 1.387113 2.298364 0.000000 20 H 2.598808 2.754613 2.895468 3.837337 0.000000 21 H 4.078275 4.392666 4.986436 4.998986 2.391369 22 O 5.711542 6.089766 6.962277 6.313843 4.710390 23 H 6.777635 7.362590 8.430328 7.357721 6.642619 24 H 6.454304 6.549141 7.693252 6.248750 6.345883 21 22 23 24 21 H 0.000000 22 O 2.420614 0.000000 23 H 4.679144 2.537605 0.000000 24 H 4.627336 2.845683 1.783165 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.298248 -0.164629 0.417336 2 6 0 2.252675 0.930451 0.260927 3 6 0 0.912420 0.586033 -0.065970 4 6 0 -0.019778 1.603181 -0.214402 5 6 0 -1.313515 1.380360 -0.518894 6 6 0 -1.877040 0.004372 -0.721236 7 6 0 -0.856802 -1.081564 -0.398408 8 6 0 0.570166 -0.738340 -0.224552 9 6 0 1.549116 -1.878990 -0.101623 10 6 0 2.972892 -1.407120 -0.421862 11 1 0 3.046295 -1.154033 -1.498496 12 1 0 3.700248 -2.215638 -0.220264 13 1 0 1.257693 -2.693971 -0.790942 14 1 0 1.497279 -2.278813 0.931098 15 1 0 -1.189335 -2.106738 -0.243881 16 1 0 -2.207878 -0.107279 -1.774224 17 7 0 -3.063584 -0.186101 0.185925 18 8 0 -4.140532 0.342332 -0.085734 19 8 0 -2.874368 -0.964590 1.318283 20 1 0 -2.007597 2.221135 -0.637483 21 1 0 0.280069 2.649457 -0.088148 22 8 0 2.577710 2.094219 0.433326 23 1 0 4.286352 0.242179 0.133442 24 1 0 3.349188 -0.431806 1.492539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5022339 0.4275837 0.3607962 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 862.8546780062 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.29D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 0.000517 -0.003366 0.000805 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. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.044235611 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0098 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 0.000398718 -0.003000927 -0.007372734 2 6 -0.058202044 0.000517258 -0.048369370 3 6 0.026646206 -0.005131831 0.012416885 4 6 -0.015192891 -0.001706438 0.044207350 5 6 0.010031414 -0.000046619 0.021863512 6 6 -0.012361570 0.011113559 -0.035049007 7 6 -0.051304067 -0.005861966 -0.011089440 8 6 0.090983497 0.011609215 0.012273413 9 6 0.003476101 -0.001830846 -0.007042589 10 6 -0.000443009 -0.001810811 -0.003581609 11 1 0.000696676 0.006344085 -0.002978812 12 1 -0.000119186 -0.001417654 0.008310725 13 1 -0.004665542 0.006180886 0.002410630 14 1 0.000135535 -0.005581890 0.000680773 15 1 -0.000131268 -0.005755041 0.001726710 16 1 0.000227604 0.004391223 0.000897034 17 7 0.044580754 0.094898524 -0.010137888 18 8 -0.019066194 -0.005132168 -0.038903420 19 8 -0.023801872 -0.099041444 0.053974660 20 1 0.002158491 -0.000847401 -0.006416556 21 1 0.002784028 0.000557273 -0.009086718 22 8 -0.000167870 -0.000048735 0.013210991 23 1 0.003795781 0.006444109 0.005996180 24 1 -0.000459292 -0.004842360 0.002059279 ------------------------------------------------------------------- Cartesian Forces: Max 0.099041444 RMS 0.026188739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114192639 RMS 0.014141844 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.25D-02 DEPred=-5.81D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1825D-01 Trust test= 1.08D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00233 0.00523 0.00669 Eigenvalues --- 0.00760 0.01222 0.01362 0.01578 0.01654 Eigenvalues --- 0.02046 0.02630 0.02812 0.03389 0.03626 Eigenvalues --- 0.04531 0.04949 0.05157 0.05681 0.06097 Eigenvalues --- 0.06199 0.06545 0.07751 0.07857 0.09151 Eigenvalues --- 0.09371 0.10528 0.12070 0.15560 0.15762 Eigenvalues --- 0.16001 0.16011 0.18732 0.19260 0.19863 Eigenvalues --- 0.20769 0.22463 0.24376 0.24935 0.24999 Eigenvalues --- 0.25136 0.25634 0.27839 0.28365 0.28874 Eigenvalues --- 0.29489 0.29796 0.30782 0.31331 0.31547 Eigenvalues --- 0.31883 0.31923 0.31981 0.32010 0.32032 Eigenvalues --- 0.32139 0.32311 0.33192 0.33321 0.34629 Eigenvalues --- 0.51323 0.51595 0.55170 0.59964 0.81497 Eigenvalues --- 1.00230 RFO step: Lambda=-2.57135708D-02 EMin= 2.30030455D-03 Quartic linear search produced a step of 1.59128. Iteration 1 RMS(Cart)= 0.04711508 RMS(Int)= 0.02749551 Iteration 2 RMS(Cart)= 0.01864794 RMS(Int)= 0.00975618 Iteration 3 RMS(Cart)= 0.00912982 RMS(Int)= 0.00067288 Iteration 4 RMS(Cart)= 0.00001320 RMS(Int)= 0.00067281 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87641 -0.00269 0.00231 -0.02367 -0.02133 2.85508 R2 2.89929 0.00530 0.01783 -0.01218 0.00578 2.90507 R3 2.08935 -0.00821 -0.03184 0.00475 -0.02709 2.06227 R4 2.09584 -0.00520 -0.01983 0.00232 -0.01751 2.07833 R5 2.68698 0.05654 0.17167 -0.03652 0.13504 2.82202 R6 2.30649 0.00627 0.02351 -0.02243 0.00108 2.30757 R7 2.62231 0.03496 0.12040 -0.05056 0.06899 2.69130 R8 2.60224 0.03017 0.09299 -0.01618 0.07526 2.67749 R9 2.54666 0.00485 0.01427 -0.00113 0.01372 2.56038 R10 2.07056 -0.00668 -0.02477 0.00272 -0.02205 2.04851 R11 2.83575 0.00026 -0.00414 -0.00261 -0.00534 2.83042 R12 2.07243 -0.00657 -0.02414 0.00212 -0.02202 2.05041 R13 2.88105 -0.01376 -0.05595 -0.01567 -0.07077 2.81027 R14 2.09641 -0.00341 -0.01444 0.00454 -0.00990 2.08651 R15 2.84534 -0.00428 -0.04303 0.05646 0.01344 2.85878 R16 2.79288 -0.05980 -0.20302 -0.06929 -0.27302 2.51986 R17 2.05749 -0.00249 -0.00855 0.00011 -0.00845 2.04905 R18 2.85000 0.00377 0.00706 0.01324 0.02028 2.87028 R19 2.89835 0.00574 0.01842 -0.00938 0.00913 2.90747 R20 2.09093 -0.00755 -0.02744 0.00064 -0.02680 2.06413 R21 2.09501 -0.00547 -0.02027 0.00129 -0.01898 2.07602 R22 2.09460 -0.00684 -0.02565 0.00206 -0.02359 2.07101 R23 2.09017 -0.00840 -0.03185 0.00328 -0.02857 2.06160 R24 2.32433 -0.04267 -0.08425 0.01000 -0.07425 2.25008 R25 2.62126 -0.11419 -0.27932 -0.22295 -0.50227 2.11899 A1 1.96141 0.00417 0.00959 -0.00301 0.00636 1.96777 A2 1.89948 -0.00502 -0.02287 0.00103 -0.02197 1.87751 A3 1.88019 -0.00094 -0.00266 -0.00561 -0.00828 1.87191 A4 1.92521 0.00386 0.02577 -0.00003 0.02583 1.95105 A5 1.92295 -0.00196 -0.00535 0.00703 0.00180 1.92475 A6 1.87184 -0.00047 -0.00595 0.00059 -0.00572 1.86612 A7 2.09074 -0.00697 -0.02041 0.00330 -0.01758 2.07316 A8 2.08120 0.01688 0.05287 0.02774 0.08085 2.16205 A9 2.11116 -0.00991 -0.03247 -0.03098 -0.06322 2.04794 A10 2.07174 0.00241 0.01078 -0.04353 -0.03131 2.04042 A11 2.08715 -0.00302 -0.01618 0.02493 0.00924 2.09639 A12 2.12430 0.00061 0.00541 0.01859 0.02198 2.14628 A13 2.15063 -0.01372 -0.04003 -0.01652 -0.05681 2.09382 A14 2.09875 -0.00015 -0.00596 -0.02021 -0.02606 2.07269 A15 2.03380 0.01387 0.04602 0.03675 0.08285 2.11665 A16 2.14431 -0.01051 -0.05472 0.00268 -0.05009 2.09422 A17 2.10047 0.00683 0.03512 -0.00003 0.03403 2.13450 A18 2.03838 0.00368 0.01957 -0.00270 0.01587 2.05425 A19 1.95333 0.01507 0.06859 -0.01151 0.05861 2.01194 A20 1.90950 -0.00360 -0.01469 -0.02288 -0.03851 1.87099 A21 1.90783 -0.00411 -0.00650 0.00506 -0.00290 1.90493 A22 1.90590 -0.00339 -0.01028 -0.00439 -0.01393 1.89197 A23 1.88564 -0.00462 -0.03138 0.04915 0.01510 1.90074 A24 1.90088 0.00037 -0.00680 -0.01489 -0.02197 1.87892 A25 2.10089 0.01176 0.03141 0.01361 0.04490 2.14579 A26 2.09018 -0.00740 -0.01550 -0.02632 -0.04242 2.04775 A27 2.09077 -0.00425 -0.01520 0.01467 -0.00113 2.08964 A28 2.06789 -0.00288 -0.00918 0.00031 -0.01085 2.05704 A29 2.16117 -0.00645 -0.00660 -0.03603 -0.04211 2.11906 A30 2.04954 0.00942 0.01625 0.03640 0.05404 2.10358 A31 1.93142 0.00558 0.00924 0.01274 0.02172 1.95314 A32 1.91276 -0.00350 -0.00894 -0.00283 -0.01182 1.90093 A33 1.89478 -0.00021 0.00162 0.00023 0.00188 1.89665 A34 1.91881 0.00164 0.01488 -0.01043 0.00452 1.92333 A35 1.92715 -0.00332 -0.00920 -0.00044 -0.00960 1.91756 A36 1.87798 -0.00043 -0.00829 0.00048 -0.00785 1.87013 A37 1.90902 0.00908 0.03312 -0.00961 0.02356 1.93258 A38 1.90958 -0.00102 -0.00245 0.00590 0.00324 1.91282 A39 1.93139 -0.00356 -0.00904 -0.00566 -0.01456 1.91683 A40 1.91191 -0.00214 -0.00780 0.00567 -0.00244 1.90947 A41 1.92571 -0.00339 -0.01276 0.00388 -0.00880 1.91691 A42 1.87591 0.00082 -0.00174 0.00022 -0.00161 1.87430 A43 2.09737 -0.00002 0.00474 -0.01079 -0.00688 2.09049 A44 2.04355 -0.02067 -0.08091 -0.01196 -0.09370 1.94985 A45 2.14225 0.02069 0.07615 0.02242 0.09775 2.24000 D1 0.48219 -0.00238 -0.00995 0.00417 -0.00571 0.47649 D2 -2.67311 -0.00211 -0.01112 0.00963 -0.00126 -2.67437 D3 2.61984 0.00176 0.01316 0.00284 0.01571 2.63556 D4 -0.53546 0.00203 0.01199 0.00831 0.02016 -0.51530 D5 -1.63925 -0.00191 -0.00748 0.00108 -0.00629 -1.64555 D6 1.48862 -0.00164 -0.00865 0.00654 -0.00184 1.48678 D7 -0.93040 -0.00171 -0.00536 -0.00281 -0.00815 -0.93855 D8 1.16392 0.00060 0.00364 0.00185 0.00560 1.16953 D9 -3.05547 -0.00117 -0.00553 0.00235 -0.00309 -3.05857 D10 -3.05344 -0.00089 -0.00082 -0.00204 -0.00292 -3.05636 D11 -0.95912 0.00141 0.00818 0.00263 0.01084 -0.94828 D12 1.10467 -0.00035 -0.00098 0.00313 0.00214 1.10681 D13 1.16646 -0.00148 -0.00604 -0.00708 -0.01320 1.15326 D14 -3.02241 0.00082 0.00296 -0.00242 0.00056 -3.02185 D15 -0.95862 -0.00095 -0.00620 -0.00191 -0.00814 -0.96675 D16 -3.13205 -0.00052 -0.00524 -0.00422 -0.00928 -3.14133 D17 0.01162 -0.00034 0.00041 0.00291 0.00310 0.01472 D18 0.02350 -0.00100 -0.00470 -0.01026 -0.01457 0.00893 D19 -3.11602 -0.00082 0.00095 -0.00313 -0.00219 -3.11821 D20 -3.13799 0.00032 0.00556 0.01229 0.01756 -3.12043 D21 0.00798 -0.00077 -0.00097 0.00461 0.00457 0.01255 D22 0.00148 0.00014 -0.00019 0.00500 0.00478 0.00626 D23 -3.13574 -0.00096 -0.00672 -0.00268 -0.00821 3.13924 D24 3.01180 0.00173 0.00485 0.00661 0.01132 3.02312 D25 -0.02430 0.00012 -0.00156 -0.00347 -0.00470 -0.02899 D26 -0.12765 0.00191 0.01068 0.01404 0.02454 -0.10311 D27 3.11944 0.00030 0.00427 0.00396 0.00852 3.12796 D28 0.00568 -0.00191 -0.01101 -0.00461 -0.01441 -0.00872 D29 -3.12811 -0.00124 -0.00487 0.00406 0.00070 -3.12741 D30 -3.14013 -0.00088 -0.00491 0.00268 -0.00135 -3.14148 D31 0.00925 -0.00021 0.00123 0.01135 0.01376 0.02302 D32 0.10451 0.00019 0.00619 -0.01613 -0.00874 0.09577 D33 -2.01031 -0.00295 -0.01538 0.01259 -0.00177 -2.01208 D34 2.19277 0.00122 0.00585 0.04137 0.04803 2.24079 D35 -3.04462 -0.00044 0.00029 -0.02450 -0.02307 -3.06770 D36 1.12374 -0.00358 -0.02127 0.00421 -0.01610 1.10764 D37 -0.95636 0.00059 -0.00005 0.03299 0.03370 -0.92267 D38 -0.22560 -0.00209 -0.00866 0.03260 0.02520 -0.20039 D39 2.86004 0.00014 0.00444 0.07377 0.07845 2.93849 D40 1.89130 0.00089 0.01003 -0.00673 0.00469 1.89599 D41 -1.30625 0.00313 0.02314 0.03444 0.05795 -1.24831 D42 -2.32684 -0.00320 -0.02257 0.00107 -0.02081 -2.34765 D43 0.75880 -0.00096 -0.00947 0.04223 0.03244 0.79124 D44 1.32118 -0.00784 -0.03816 -0.04860 -0.08717 1.23401 D45 -1.81450 -0.00622 -0.02874 0.01056 -0.01864 -1.83314 D46 -2.83250 0.00520 0.02238 -0.02926 -0.00658 -2.83908 D47 0.31501 0.00682 0.03179 0.02989 0.06195 0.37696 D48 -0.76425 -0.00126 -0.01222 -0.01494 -0.02698 -0.79124 D49 2.38326 0.00036 -0.00281 0.04421 0.04154 2.42480 D50 0.24639 -0.00186 -0.01108 -0.03316 -0.04396 0.20243 D51 -2.99392 -0.00127 -0.00640 -0.02799 -0.03389 -3.02781 D52 -2.83922 -0.00400 -0.02418 -0.07302 -0.09717 -2.93639 D53 0.20365 -0.00340 -0.01950 -0.06785 -0.08710 0.11656 D54 -0.45270 0.00278 0.01236 -0.00505 0.00706 -0.44565 D55 -2.57164 -0.00058 -0.00632 0.00160 -0.00480 -2.57645 D56 1.66488 0.00201 0.00778 0.00248 0.01009 1.67497 D57 2.79336 0.00185 0.00746 -0.01308 -0.00558 2.78779 D58 0.67442 -0.00151 -0.01122 -0.00642 -0.01743 0.65699 D59 -1.37224 0.00109 0.00288 -0.00554 -0.00255 -1.37479 D60 0.90192 0.00216 0.00422 0.01019 0.01423 0.91616 D61 -1.19097 -0.00084 -0.00821 0.00539 -0.00294 -1.19391 D62 3.03042 0.00149 0.00654 -0.00067 0.00571 3.03612 D63 3.01729 0.00251 0.00873 0.00807 0.01680 3.03408 D64 0.92439 -0.00049 -0.00371 0.00327 -0.00038 0.92402 D65 -1.13741 0.00184 0.01105 -0.00279 0.00827 -1.12913 D66 -1.19642 0.00096 0.00216 0.00191 0.00405 -1.19237 D67 2.99387 -0.00204 -0.01028 -0.00289 -0.01312 2.98075 D68 0.93207 0.00029 0.00448 -0.00895 -0.00447 0.92760 Item Value Threshold Converged? Maximum Force 0.114193 0.000450 NO RMS Force 0.014142 0.000300 NO Maximum Displacement 0.431301 0.001800 NO RMS Displacement 0.062339 0.001200 NO Predicted change in Energy=-6.489510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012788 -0.001867 -0.021052 2 6 0 -0.064006 -0.012534 1.487803 3 6 0 1.206498 -0.002302 2.272534 4 6 0 1.087599 -0.013234 3.691694 5 6 0 2.200115 0.019996 4.464316 6 6 0 3.554380 0.056883 3.825577 7 6 0 3.554323 0.182176 2.343731 8 6 0 2.454945 0.035093 1.603580 9 6 0 2.541064 0.027993 0.087154 10 6 0 1.308938 -0.633143 -0.554689 11 1 0 1.314001 -1.706182 -0.331923 12 1 0 1.353850 -0.525110 -1.639347 13 1 0 3.450400 -0.497239 -0.213409 14 1 0 2.634354 1.064535 -0.264651 15 1 0 4.500173 0.405875 1.863049 16 1 0 4.068580 -0.882050 4.095963 17 7 0 4.349538 1.201354 4.414198 18 8 0 4.738801 1.134791 5.537490 19 8 0 4.423121 2.064740 3.702498 20 1 0 2.154044 0.000120 5.548188 21 1 0 0.097333 -0.040166 4.131875 22 8 0 -1.111108 -0.019801 2.116010 23 1 0 -0.873138 -0.514420 -0.399694 24 1 0 -0.061574 1.046810 -0.344043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510846 0.000000 3 C 2.585629 1.493348 0.000000 4 C 3.865207 2.486630 1.424174 0.000000 5 C 4.990331 3.739910 2.406591 1.354895 0.000000 6 C 5.229041 4.308447 2.815669 2.471406 1.497792 7 C 4.262457 3.723282 2.356137 2.817785 2.521321 8 C 2.933415 2.522059 1.416868 2.496435 2.872103 9 C 2.530766 2.958014 2.560833 3.886768 4.390428 10 C 1.537297 2.538091 2.898558 4.297097 5.139182 11 H 2.166676 2.842314 3.114154 4.371135 5.173857 12 H 2.165897 3.471616 3.949411 5.362173 6.186114 13 H 3.478443 3.934476 3.385257 4.589870 4.869481 14 H 2.840626 3.392980 3.100680 4.382544 4.862381 15 H 4.883924 4.598652 3.344036 3.894259 3.493674 16 H 5.845851 4.963549 3.505761 3.131217 2.107257 17 N 6.318748 5.432925 3.989262 3.554923 2.453190 18 O 7.384075 6.386178 4.942679 4.249258 2.973112 19 O 6.130801 5.417956 4.082171 3.929859 3.114980 20 H 5.966692 4.626730 3.409950 2.141040 1.085033 21 H 4.153964 2.649134 2.165372 1.084027 2.129749 22 O 2.414642 1.221114 2.322951 2.705020 4.059596 23 H 1.091305 2.114056 3.424610 4.564552 5.778328 24 H 1.099807 2.116099 3.091135 4.327986 5.412015 6 7 8 9 10 6 C 0.000000 7 C 1.487133 0.000000 8 C 2.479214 1.333450 0.000000 9 C 3.873428 2.478428 1.518886 0.000000 10 C 4.970399 3.755973 2.533376 1.538569 0.000000 11 H 5.041081 3.967879 2.842527 2.165334 1.095930 12 H 5.920003 4.605133 3.470276 2.167073 1.090949 13 H 4.078145 2.647899 2.139102 1.092290 2.172740 14 H 4.311817 2.903197 2.140613 1.098585 2.173236 15 H 2.206317 1.084310 2.094699 2.671087 4.136302 16 H 1.104131 2.113612 3.107562 4.385434 5.413514 17 N 1.512800 2.440886 3.584581 4.834321 6.107410 18 O 2.344224 3.537027 4.679848 5.980068 7.211393 19 O 2.191198 2.478932 3.521171 4.556445 5.924554 20 H 2.220710 3.501781 3.956222 5.474801 6.193572 21 H 3.471946 3.898420 3.457785 4.726123 4.876832 22 O 4.969434 4.675350 3.603100 4.178145 3.655878 23 H 6.146724 5.254906 3.923163 3.491132 2.190793 24 H 5.607210 4.587639 3.339113 2.828010 2.178283 11 12 13 14 15 11 H 0.000000 12 H 1.762349 0.000000 13 H 2.457598 2.535665 0.000000 14 H 3.069972 2.460986 1.762865 0.000000 15 H 4.407990 4.799256 2.495860 2.905550 0.000000 16 H 5.279495 6.355387 4.370459 4.986095 2.613604 17 N 6.339867 6.971387 5.010829 4.985198 2.676535 18 O 7.365486 8.106796 6.115254 6.172395 3.753635 19 O 6.337431 6.683043 4.779566 4.465240 2.478173 20 H 6.180036 7.250988 5.926542 5.928977 4.387392 21 H 4.917457 5.926298 5.507583 5.194832 4.973080 22 O 3.836327 4.520404 5.144073 4.568567 5.633086 23 H 2.491679 2.548789 4.327583 3.848874 5.902492 24 H 3.077550 2.480356 3.838633 2.697154 5.107992 16 17 18 19 20 16 H 0.000000 17 N 2.126213 0.000000 18 O 2.568043 1.190689 0.000000 19 O 2.994008 1.121323 2.081262 0.000000 20 H 2.559811 2.747561 2.822864 3.580214 0.000000 21 H 4.059663 4.438731 4.989941 4.829849 2.497524 22 O 5.611849 6.049094 6.874666 6.122903 4.737241 23 H 6.690789 7.307105 8.334501 7.178468 6.693720 24 H 6.363358 6.490196 7.592349 6.125615 6.381450 21 22 23 24 21 H 0.000000 22 O 2.350416 0.000000 23 H 4.658525 2.574887 0.000000 24 H 4.608754 2.879417 1.760447 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.288338 -0.166102 0.409191 2 6 0 2.274122 0.941117 0.241598 3 6 0 0.861899 0.579628 -0.082501 4 6 0 -0.060444 1.654430 -0.232022 5 6 0 -1.362799 1.396022 -0.501907 6 6 0 -1.829386 -0.019101 -0.653903 7 6 0 -0.807324 -1.059416 -0.362871 8 6 0 0.487761 -0.780972 -0.210185 9 6 0 1.504896 -1.899071 -0.060841 10 6 0 2.930523 -1.426586 -0.394818 11 1 0 3.000821 -1.210926 -1.467018 12 1 0 3.644882 -2.221154 -0.174541 13 1 0 1.219365 -2.727020 -0.713582 14 1 0 1.467672 -2.272777 0.971558 15 1 0 -1.151411 -2.083675 -0.272171 16 1 0 -2.164142 -0.142059 -1.698855 17 7 0 -3.027685 -0.245273 0.241357 18 8 0 -4.070343 0.263506 -0.026503 19 8 0 -2.759532 -0.845424 1.149806 20 1 0 -2.094833 2.185614 -0.635950 21 1 0 0.299754 2.670461 -0.117775 22 8 0 2.535194 2.127645 0.364522 23 1 0 4.262757 0.233597 0.123370 24 1 0 3.340854 -0.400650 1.482413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5335814 0.4444359 0.3692202 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 877.3952872551 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 4.77D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999964 0.008072 -0.001962 -0.001682 Ang= 0.97 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) = -667.066598960 A.U. after 17 cycles NFock= 17 Conv=0.81D-08 -V/T= 2.0080 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 0.002161404 -0.001689039 0.000122645 2 6 -0.018414022 -0.000116367 -0.005913128 3 6 0.002592591 -0.004081149 0.012251919 4 6 -0.003727766 -0.000306594 -0.003315368 5 6 0.012708424 -0.001642361 0.001361438 6 6 -0.022255618 -0.023609923 -0.005991078 7 6 0.031023102 -0.001351986 0.025294897 8 6 -0.021667309 -0.000825289 -0.027353686 9 6 -0.006097771 -0.000787730 -0.001931892 10 6 0.000600720 0.002553403 0.005000098 11 1 -0.000029895 -0.001066680 -0.001025863 12 1 0.000231086 -0.000625218 -0.001297624 13 1 0.001739055 0.000572610 -0.000506508 14 1 0.000369954 0.000255145 -0.000193320 15 1 0.003617863 -0.003486780 0.000424895 16 1 0.001646891 -0.000165279 0.001451345 17 7 -0.019704525 -0.116977403 0.084421000 18 8 0.012873171 -0.016393827 0.048467399 19 8 0.023167794 0.168253525 -0.127376158 20 1 0.000512288 -0.000165558 0.001380278 21 1 -0.001184979 0.000287842 -0.001657379 22 8 0.002377907 -0.000084755 -0.002892468 23 1 -0.002188258 0.000644868 -0.000546276 24 1 -0.000352107 0.000808544 -0.000175165 ------------------------------------------------------------------- Cartesian Forces: Max 0.168253525 RMS 0.032026244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.211915579 RMS 0.019652192 Search for a local minimum. Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.24D-02 DEPred=-6.49D-02 R= 3.45D-01 Trust test= 3.45D-01 RLast= 7.00D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00264 0.00485 0.00663 Eigenvalues --- 0.00750 0.01143 0.01294 0.01564 0.01637 Eigenvalues --- 0.02033 0.02621 0.02814 0.03383 0.03552 Eigenvalues --- 0.04455 0.04480 0.05082 0.05613 0.06017 Eigenvalues --- 0.06322 0.06535 0.07953 0.08020 0.09344 Eigenvalues --- 0.09501 0.10650 0.12191 0.15806 0.15994 Eigenvalues --- 0.16007 0.16727 0.19138 0.20016 0.20666 Eigenvalues --- 0.22471 0.22697 0.24415 0.24926 0.25031 Eigenvalues --- 0.25275 0.27269 0.27986 0.28418 0.28874 Eigenvalues --- 0.29621 0.30495 0.31330 0.31525 0.31883 Eigenvalues --- 0.31922 0.31981 0.32010 0.32032 0.32131 Eigenvalues --- 0.32291 0.33189 0.33303 0.34629 0.49543 Eigenvalues --- 0.51341 0.54048 0.57737 0.65834 0.84929 Eigenvalues --- 1.00235 RFO step: Lambda=-3.58674792D-02 EMin= 2.30020841D-03 Quartic linear search produced a step of -0.34828. Iteration 1 RMS(Cart)= 0.05657043 RMS(Int)= 0.00493890 Iteration 2 RMS(Cart)= 0.00481683 RMS(Int)= 0.00052040 Iteration 3 RMS(Cart)= 0.00002851 RMS(Int)= 0.00051974 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00051974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85508 -0.00096 0.00743 -0.01308 -0.00568 2.84941 R2 2.90507 0.00092 -0.00201 0.00078 -0.00130 2.90377 R3 2.06227 0.00166 0.00943 -0.01303 -0.00359 2.05868 R4 2.07833 0.00085 0.00610 -0.00879 -0.00269 2.07565 R5 2.82202 0.01645 -0.04703 0.08587 0.03886 2.86087 R6 2.30757 -0.00353 -0.00038 -0.00217 -0.00255 2.30502 R7 2.69130 -0.00109 -0.02403 0.03426 0.00996 2.70126 R8 2.67749 0.00851 -0.02621 0.04962 0.02335 2.70084 R9 2.56038 0.01012 -0.00478 0.01679 0.01182 2.57220 R10 2.04851 0.00040 0.00768 -0.01201 -0.00434 2.04418 R11 2.83042 -0.00410 0.00186 -0.01561 -0.01365 2.81677 R12 2.05041 0.00136 0.00767 -0.01037 -0.00270 2.04772 R13 2.81027 -0.00113 0.02465 -0.05084 -0.02594 2.78434 R14 2.08651 0.00126 0.00345 -0.00370 -0.00025 2.08625 R15 2.85878 0.03712 -0.00468 0.07401 0.06933 2.92811 R16 2.51986 0.04247 0.09509 -0.08238 0.01290 2.53276 R17 2.04905 0.00225 0.00294 -0.00108 0.00186 2.05091 R18 2.87028 0.00130 -0.00706 0.01309 0.00605 2.87633 R19 2.90747 0.00016 -0.00318 0.00194 -0.00124 2.90624 R20 2.06413 0.00131 0.00933 -0.01332 -0.00399 2.06014 R21 2.07602 0.00033 0.00661 -0.01050 -0.00389 2.07213 R22 2.07101 0.00084 0.00822 -0.01236 -0.00414 2.06687 R23 2.06160 0.00124 0.00995 -0.01459 -0.00464 2.05695 R24 2.25008 0.05085 0.02586 0.00742 0.03328 2.28336 R25 2.11899 0.21192 0.17493 0.07059 0.24552 2.36452 A1 1.96777 0.00096 -0.00221 -0.00071 -0.00293 1.96484 A2 1.87751 -0.00089 0.00765 -0.01914 -0.01148 1.86603 A3 1.87191 -0.00024 0.00288 -0.01035 -0.00746 1.86445 A4 1.95105 0.00098 -0.00900 0.03429 0.02527 1.97632 A5 1.92475 -0.00048 -0.00063 0.00347 0.00279 1.92755 A6 1.86612 -0.00046 0.00199 -0.01018 -0.00827 1.85785 A7 2.07316 -0.00250 0.00612 -0.01206 -0.00587 2.06729 A8 2.16205 -0.00020 -0.02816 0.04844 0.02024 2.18230 A9 2.04794 0.00270 0.02202 -0.03635 -0.01436 2.03358 A10 2.04042 0.00225 0.01091 -0.02416 -0.01342 2.02700 A11 2.09639 -0.00001 -0.00322 0.00859 0.00541 2.10180 A12 2.14628 -0.00224 -0.00765 0.01513 0.00723 2.15351 A13 2.09382 0.00348 0.01979 -0.02432 -0.00475 2.08907 A14 2.07269 -0.00377 0.00908 -0.03640 -0.02730 2.04539 A15 2.11665 0.00029 -0.02885 0.06054 0.03171 2.14836 A16 2.09422 0.00561 0.01745 -0.03033 -0.01278 2.08143 A17 2.13450 -0.00227 -0.01185 0.02390 0.01183 2.14633 A18 2.05425 -0.00335 -0.00553 0.00572 -0.00008 2.05417 A19 2.01194 0.00034 -0.02041 0.05427 0.03253 2.04447 A20 1.87099 -0.00047 0.01341 -0.05743 -0.04386 1.82713 A21 1.90493 -0.00360 0.00101 0.01201 0.01021 1.91514 A22 1.89197 -0.00155 0.00485 -0.02203 -0.01656 1.87541 A23 1.90074 0.00789 -0.00526 0.05902 0.05263 1.95337 A24 1.87892 -0.00306 0.00765 -0.05601 -0.04790 1.83102 A25 2.14579 -0.00279 -0.01564 0.01422 -0.00280 2.14299 A26 2.04775 -0.00063 0.01477 -0.02835 -0.01589 2.03186 A27 2.08964 0.00342 0.00039 0.01446 0.01234 2.10198 A28 2.05704 -0.00408 0.00378 -0.01270 -0.00865 2.04838 A29 2.11906 -0.00307 0.01467 -0.03140 -0.01690 2.10216 A30 2.10358 0.00719 -0.01882 0.04643 0.02725 2.13084 A31 1.95314 0.00216 -0.00756 0.01327 0.00576 1.95890 A32 1.90093 -0.00126 0.00412 -0.00559 -0.00150 1.89943 A33 1.89665 -0.00027 -0.00065 0.00284 0.00215 1.89880 A34 1.92333 0.00043 -0.00157 0.00975 0.00810 1.93142 A35 1.91756 -0.00092 0.00334 -0.00470 -0.00133 1.91623 A36 1.87013 -0.00025 0.00274 -0.01699 -0.01423 1.85590 A37 1.93258 0.00293 -0.00821 0.01692 0.00869 1.94127 A38 1.91282 -0.00021 -0.00113 0.00923 0.00801 1.92083 A39 1.91683 -0.00122 0.00507 -0.01121 -0.00613 1.91070 A40 1.90947 -0.00025 0.00085 0.00540 0.00618 1.91565 A41 1.91691 -0.00128 0.00306 -0.00966 -0.00661 1.91030 A42 1.87430 -0.00008 0.00056 -0.01147 -0.01086 1.86344 A43 2.09049 -0.02944 0.00240 -0.07056 -0.06922 2.02127 A44 1.94985 0.02794 0.03263 -0.00215 0.02942 1.97927 A45 2.24000 0.00175 -0.03404 0.06417 0.02905 2.26905 D1 0.47649 -0.00058 0.00199 -0.00284 -0.00083 0.47566 D2 -2.67437 -0.00056 0.00044 0.00047 0.00088 -2.67349 D3 2.63556 0.00067 -0.00547 0.02653 0.02108 2.65663 D4 -0.51530 0.00069 -0.00702 0.02985 0.02279 -0.49252 D5 -1.64555 -0.00042 0.00219 0.00033 0.00254 -1.64300 D6 1.48678 -0.00040 0.00064 0.00365 0.00425 1.49103 D7 -0.93855 -0.00080 0.00284 -0.01222 -0.00938 -0.94794 D8 1.16953 0.00063 -0.00195 0.01136 0.00943 1.17895 D9 -3.05857 -0.00030 0.00108 -0.00374 -0.00268 -3.06124 D10 -3.05636 -0.00106 0.00102 -0.01193 -0.01090 -3.06726 D11 -0.94828 0.00037 -0.00377 0.01165 0.00791 -0.94037 D12 1.10681 -0.00056 -0.00075 -0.00345 -0.00420 1.10262 D13 1.15326 -0.00080 0.00460 -0.02345 -0.01888 1.13438 D14 -3.02185 0.00064 -0.00020 0.00013 -0.00007 -3.02192 D15 -0.96675 -0.00030 0.00283 -0.01497 -0.01218 -0.97893 D16 -3.14133 -0.00021 0.00323 -0.02739 -0.02418 3.11768 D17 0.01472 -0.00026 -0.00108 0.00592 0.00483 0.01955 D18 0.00893 -0.00022 0.00507 -0.03094 -0.02593 -0.01700 D19 -3.11821 -0.00027 0.00076 0.00237 0.00308 -3.11513 D20 -3.12043 -0.00020 -0.00612 0.04277 0.03672 -3.08371 D21 0.01255 0.00066 -0.00159 0.01892 0.01726 0.02981 D22 0.00626 -0.00012 -0.00167 0.00834 0.00673 0.01299 D23 3.13924 0.00073 0.00286 -0.01551 -0.01272 3.12651 D24 3.02312 0.00087 -0.00394 0.02356 0.01944 3.04257 D25 -0.02899 0.00003 0.00164 -0.00857 -0.00694 -0.03593 D26 -0.10311 0.00077 -0.00855 0.05931 0.05081 -0.05229 D27 3.12796 -0.00007 -0.00297 0.02718 0.02443 -3.13080 D28 -0.00872 0.00149 0.00502 -0.02674 -0.02230 -0.03103 D29 -3.12741 0.00213 -0.00024 0.01073 0.00983 -3.11758 D30 -3.14148 0.00063 0.00047 -0.00177 -0.00134 3.14037 D31 0.02302 0.00127 -0.00479 0.03569 0.03080 0.05381 D32 0.09577 -0.00159 0.00304 -0.01428 -0.01183 0.08394 D33 -2.01208 0.00052 0.00062 0.02122 0.02141 -1.99067 D34 2.24079 0.00623 -0.01673 0.11203 0.09484 2.33563 D35 -3.06770 -0.00220 0.00804 -0.04978 -0.04211 -3.10980 D36 1.10764 -0.00009 0.00561 -0.01428 -0.00886 1.09878 D37 -0.92267 0.00563 -0.01174 0.07653 0.06456 -0.85811 D38 -0.20039 0.00265 -0.00878 0.07988 0.07157 -0.12882 D39 2.93849 0.00250 -0.02732 0.22228 0.19495 3.13345 D40 1.89599 0.00113 -0.00163 0.02542 0.02376 1.91976 D41 -1.24831 0.00098 -0.02018 0.16783 0.14714 -1.10116 D42 -2.34765 0.00095 0.00725 -0.02114 -0.01458 -2.36223 D43 0.79124 0.00080 -0.01130 0.12126 0.10881 0.90004 D44 1.23401 -0.00096 0.03036 -0.14470 -0.11471 1.11930 D45 -1.83314 -0.00447 0.00649 -0.03663 -0.03063 -1.86377 D46 -2.83908 0.00242 0.00229 -0.02750 -0.02426 -2.86334 D47 0.37696 -0.00109 -0.02158 0.08057 0.05982 0.43678 D48 -0.79124 0.00313 0.00940 -0.05282 -0.04381 -0.83505 D49 2.42480 -0.00038 -0.01447 0.05525 0.04027 2.46507 D50 0.20243 -0.00182 0.01531 -0.10683 -0.09128 0.11116 D51 -3.02781 -0.00154 0.01180 -0.07914 -0.06683 -3.09464 D52 -2.93639 -0.00166 0.03384 -0.25245 -0.21941 3.12738 D53 0.11656 -0.00138 0.03033 -0.22476 -0.19497 -0.07841 D54 -0.44565 0.00072 -0.00246 0.00581 0.00343 -0.44222 D55 -2.57645 -0.00037 0.00167 -0.01135 -0.00960 -2.58604 D56 1.67497 0.00076 -0.00351 0.01037 0.00696 1.68192 D57 2.78779 0.00045 0.00194 -0.02403 -0.02227 2.76552 D58 0.65699 -0.00064 0.00607 -0.04120 -0.03530 0.62169 D59 -1.37479 0.00050 0.00089 -0.01948 -0.01874 -1.39353 D60 0.91616 0.00114 -0.00496 0.01656 0.01162 0.92778 D61 -1.19391 -0.00031 0.00102 -0.00922 -0.00821 -1.20212 D62 3.03612 0.00068 -0.00199 0.00717 0.00520 3.04132 D63 3.03408 0.00129 -0.00585 0.02520 0.01936 3.05344 D64 0.92402 -0.00015 0.00013 -0.00058 -0.00047 0.92354 D65 -1.12913 0.00083 -0.00288 0.01581 0.01293 -1.11620 D66 -1.19237 0.00068 -0.00141 0.00742 0.00599 -1.18638 D67 2.98075 -0.00077 0.00457 -0.01836 -0.01384 2.96691 D68 0.92760 0.00022 0.00156 -0.00197 -0.00043 0.92717 Item Value Threshold Converged? Maximum Force 0.211916 0.000450 NO RMS Force 0.019652 0.000300 NO Maximum Displacement 0.382140 0.001800 NO RMS Displacement 0.058373 0.001200 NO Predicted change in Energy=-3.793085D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005868 -0.014762 -0.026204 2 6 0 -0.079010 -0.042381 1.479610 3 6 0 1.215237 -0.027367 2.264863 4 6 0 1.087975 -0.024063 3.688627 5 6 0 2.202958 0.057591 4.465078 6 6 0 3.542811 0.102048 3.813449 7 6 0 3.572673 0.163813 2.341638 8 6 0 2.472113 0.036178 1.587437 9 6 0 2.529025 0.042536 0.066427 10 6 0 1.296643 -0.626682 -0.564892 11 1 0 1.316683 -1.701822 -0.365052 12 1 0 1.333527 -0.507543 -1.646217 13 1 0 3.443961 -0.456477 -0.253530 14 1 0 2.606336 1.080075 -0.279843 15 1 0 4.554015 0.203656 1.879847 16 1 0 4.032271 -0.840354 4.115305 17 7 0 4.400526 1.220647 4.456859 18 8 0 4.673767 1.068536 5.623990 19 8 0 4.543435 2.222659 3.721215 20 1 0 2.169886 0.042525 5.548072 21 1 0 0.086358 -0.061129 4.095485 22 8 0 -1.110425 -0.068837 2.130231 23 1 0 -0.900548 -0.514193 -0.396228 24 1 0 -0.089329 1.037667 -0.329314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507842 0.000000 3 C 2.596198 1.513909 0.000000 4 C 3.872537 2.498388 1.429444 0.000000 5 C 5.005573 3.759041 2.413246 1.361151 0.000000 6 C 5.229694 4.311061 2.798654 2.461240 1.490571 7 C 4.294708 3.757711 2.366421 2.832561 2.529110 8 C 2.957503 2.554608 1.429224 2.516836 2.890280 9 C 2.537232 2.967515 2.562040 3.898896 4.410746 10 C 1.536609 2.532551 2.893669 4.301060 5.156572 11 H 2.170284 2.846837 3.119382 4.393119 5.216433 12 H 2.158994 3.461564 3.942221 5.362332 6.198645 13 H 3.485414 3.947983 3.390229 4.612836 4.906079 14 H 2.843697 3.400979 3.104370 4.390136 4.870571 15 H 4.947046 4.656784 3.368834 3.916244 3.497459 16 H 5.842967 4.948361 3.467098 3.085006 2.067614 17 N 6.406278 5.524988 4.063059 3.621115 2.486377 18 O 7.416010 6.403039 4.944306 4.218685 2.910323 19 O 6.304392 5.614463 4.273228 4.121774 3.273940 20 H 5.984125 4.649423 3.419899 2.152325 1.083604 21 H 4.122981 2.621164 2.150973 1.081732 2.151903 22 O 2.423465 1.219765 2.329925 2.695100 4.055367 23 H 1.089404 2.101499 3.434378 4.569518 5.795773 24 H 1.098384 2.106850 3.092886 4.319394 5.403825 6 7 8 9 10 6 C 0.000000 7 C 1.473409 0.000000 8 C 2.471004 1.340277 0.000000 9 C 3.882200 2.506091 1.522088 0.000000 10 C 4.974554 3.775329 2.540400 1.537915 0.000000 11 H 5.066503 3.987011 2.857949 2.167656 1.093738 12 H 5.921189 4.622497 3.471099 2.159849 1.088493 13 H 4.106341 2.671372 2.139243 1.090180 2.176439 14 H 4.311445 2.940324 2.143472 1.096525 2.170154 15 H 2.184416 1.085297 2.108997 2.723056 4.156523 16 H 1.103997 2.089373 3.097179 4.408249 5.425271 17 N 1.549489 2.505274 3.654494 4.915929 6.185846 18 O 2.343335 3.578375 4.712409 6.044758 7.251275 19 O 2.346646 2.661665 3.691081 4.708318 6.085320 20 H 2.213003 3.501963 3.972155 5.493398 6.211178 21 H 3.471777 3.909088 3.462888 4.712820 4.848067 22 O 4.951265 4.693637 3.624945 4.185366 3.656345 23 H 6.151794 5.288224 3.951288 3.505135 2.206525 24 H 5.588408 4.616044 3.352298 2.828900 2.178640 11 12 13 14 15 11 H 0.000000 12 H 1.751562 0.000000 13 H 2.467515 2.529053 0.000000 14 H 3.067477 2.451031 1.750229 0.000000 15 H 4.376155 4.828092 2.493852 3.037404 0.000000 16 H 5.309439 6.370959 4.424952 5.003865 2.521794 17 N 6.426642 7.045612 5.090730 5.067072 2.774675 18 O 7.403615 8.154577 6.195428 6.255369 3.844601 19 O 6.520050 6.823989 4.917847 4.589805 2.732603 20 H 6.223804 7.263599 5.960777 5.935621 4.377888 21 H 4.909375 5.892525 5.508514 5.176497 4.993907 22 O 3.844988 4.519615 5.155096 4.576327 5.676515 23 H 2.515462 2.560002 4.347235 3.854020 5.953829 24 H 3.079440 2.479199 3.836971 2.696452 5.209281 16 17 18 19 20 16 H 0.000000 17 N 2.121319 0.000000 18 O 2.516248 1.208302 0.000000 19 O 3.130279 1.251249 2.229246 0.000000 20 H 2.510134 2.748540 2.707006 3.704609 0.000000 21 H 4.022165 4.515039 4.965560 5.022080 2.542015 22 O 5.566245 6.119358 6.852506 6.304626 4.738616 23 H 6.692759 7.393477 8.355899 7.353954 6.713584 24 H 6.345801 6.565038 7.624294 6.266856 6.374797 21 22 23 24 21 H 0.000000 22 O 2.300994 0.000000 23 H 4.621119 2.573982 0.000000 24 H 4.562572 2.883808 1.752377 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.314001 -0.161875 0.419288 2 6 0 2.303829 0.944500 0.248780 3 6 0 0.876854 0.571768 -0.092886 4 6 0 -0.045855 1.656864 -0.213249 5 6 0 -1.361208 1.400212 -0.451378 6 6 0 -1.808719 -0.011293 -0.622232 7 6 0 -0.801180 -1.065816 -0.412997 8 6 0 0.498997 -0.800261 -0.224947 9 6 0 1.535541 -1.904046 -0.070065 10 6 0 2.957788 -1.416372 -0.393434 11 1 0 3.042366 -1.206561 -1.463523 12 1 0 3.671569 -2.207537 -0.171192 13 1 0 1.259381 -2.738988 -0.714349 14 1 0 1.497643 -2.282443 0.958403 15 1 0 -1.141520 -2.089393 -0.532696 16 1 0 -2.140719 -0.074394 -1.673233 17 7 0 -3.088296 -0.259402 0.215646 18 8 0 -4.063446 0.373800 -0.113186 19 8 0 -2.886794 -0.953731 1.236884 20 1 0 -2.101902 2.181662 -0.573471 21 1 0 0.346331 2.656254 -0.080766 22 8 0 2.541174 2.134577 0.372106 23 1 0 4.287074 0.254932 0.161989 24 1 0 3.350082 -0.396969 1.491612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4954537 0.4344348 0.3616809 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 866.9060242791 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 4.88D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999976 -0.006418 0.002448 0.000834 Ang= -0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.088651214 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001209689 0.000136739 0.003431987 2 6 -0.008424355 -0.002755592 0.002703514 3 6 0.002526425 0.003126517 0.008900123 4 6 0.002244497 -0.000645293 -0.009411191 5 6 0.005440407 0.001134030 -0.003611656 6 6 -0.005543668 -0.006711463 0.001456083 7 6 0.027692962 -0.004542550 0.015487497 8 6 -0.025635315 0.001482454 -0.020052948 9 6 -0.004376088 -0.002526168 0.002371668 10 6 0.000169463 0.002119561 0.003063293 11 1 -0.000224359 -0.002159851 0.000457166 12 1 0.000244091 -0.000033056 -0.003180551 13 1 0.002559195 -0.001271503 -0.001346295 14 1 -0.000248584 0.001894046 0.000689130 15 1 0.001601953 0.003980924 -0.000407444 16 1 0.003813865 -0.000799338 0.000199277 17 7 -0.014084394 0.032016964 -0.018825425 18 8 0.007564850 0.002294329 -0.000960094 19 8 0.005519588 -0.028880998 0.024215480 20 1 -0.000370333 0.002023334 0.002168069 21 1 -0.001448184 -0.000900532 0.002066499 22 8 0.001401845 0.000618490 -0.005732088 23 1 -0.001847688 -0.001421222 -0.002692938 24 1 0.000214139 0.001820178 -0.000989151 ------------------------------------------------------------------- Cartesian Forces: Max 0.032016964 RMS 0.008950386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036734732 RMS 0.004831355 Search for a local minimum. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.21D-02 DEPred=-3.79D-02 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6915D+00 Trust test= 5.81D-01 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00258 0.00406 0.00468 0.00664 Eigenvalues --- 0.00748 0.01118 0.01264 0.01547 0.01643 Eigenvalues --- 0.02034 0.02626 0.02816 0.03366 0.03514 Eigenvalues --- 0.03896 0.04421 0.05020 0.05566 0.05974 Eigenvalues --- 0.06132 0.06776 0.08011 0.08123 0.09423 Eigenvalues --- 0.09548 0.10676 0.12236 0.15639 0.15861 Eigenvalues --- 0.15974 0.17705 0.19059 0.20396 0.20715 Eigenvalues --- 0.22427 0.22572 0.24456 0.24933 0.25039 Eigenvalues --- 0.25245 0.27339 0.27839 0.28440 0.28861 Eigenvalues --- 0.29622 0.30052 0.31336 0.31538 0.31883 Eigenvalues --- 0.31922 0.31980 0.32010 0.32031 0.32131 Eigenvalues --- 0.32269 0.33189 0.33302 0.34627 0.49596 Eigenvalues --- 0.51384 0.54332 0.57871 0.78750 0.97925 Eigenvalues --- 1.00240 RFO step: Lambda=-1.67545591D-02 EMin= 2.29788436D-03 Quartic linear search produced a step of -0.20410. Iteration 1 RMS(Cart)= 0.06069973 RMS(Int)= 0.01294479 Iteration 2 RMS(Cart)= 0.01143857 RMS(Int)= 0.00613029 Iteration 3 RMS(Cart)= 0.00037440 RMS(Int)= 0.00611926 Iteration 4 RMS(Cart)= 0.00001036 RMS(Int)= 0.00611925 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00611925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84941 0.00019 0.00116 0.00044 0.00149 2.85090 R2 2.90377 -0.00043 0.00027 -0.00156 -0.00137 2.90240 R3 2.05868 0.00308 0.00073 0.00734 0.00807 2.06675 R4 2.07565 0.00200 0.00055 0.00465 0.00520 2.08085 R5 2.86087 0.00852 -0.00793 0.02540 0.01751 2.87838 R6 2.30502 -0.00426 0.00052 -0.00375 -0.00323 2.30179 R7 2.70126 -0.00522 -0.00203 -0.00479 -0.00747 2.69379 R8 2.70084 0.00161 -0.00477 0.00905 0.00442 2.70526 R9 2.57220 0.00408 -0.00241 0.00965 0.00655 2.57875 R10 2.04418 0.00215 0.00089 0.00439 0.00528 2.04945 R11 2.81677 -0.00346 0.00279 -0.01204 -0.00931 2.80746 R12 2.04772 0.00215 0.00055 0.00500 0.00555 2.05326 R13 2.78434 0.00219 0.00529 0.00238 0.00835 2.79269 R14 2.08625 0.00243 0.00005 0.00616 0.00621 2.09246 R15 2.92811 0.00521 -0.01415 0.03485 0.02070 2.94881 R16 2.53276 0.03302 -0.00263 0.11274 0.11077 2.64352 R17 2.05091 0.00177 -0.00038 0.00505 0.00467 2.05558 R18 2.87633 -0.00209 -0.00124 -0.00464 -0.00577 2.87056 R19 2.90624 -0.00070 0.00025 -0.00273 -0.00257 2.90367 R20 2.06014 0.00313 0.00081 0.00743 0.00825 2.06839 R21 2.07213 0.00156 0.00079 0.00322 0.00401 2.07615 R22 2.06687 0.00220 0.00085 0.00493 0.00577 2.07264 R23 2.05695 0.00316 0.00095 0.00730 0.00825 2.06520 R24 2.28336 0.00049 -0.00679 0.01402 0.00723 2.29059 R25 2.36452 -0.03673 -0.05011 0.02703 -0.02308 2.34144 A1 1.96484 0.00072 0.00060 0.00020 0.00072 1.96555 A2 1.86603 0.00094 0.00234 0.00622 0.00863 1.87466 A3 1.86445 0.00005 0.00152 0.00408 0.00561 1.87006 A4 1.97632 -0.00129 -0.00516 -0.00532 -0.01052 1.96581 A5 1.92755 -0.00053 -0.00057 -0.00201 -0.00251 1.92503 A6 1.85785 0.00017 0.00169 -0.00263 -0.00099 1.85686 A7 2.06729 -0.00172 0.00120 -0.00672 -0.00546 2.06182 A8 2.18230 -0.00387 -0.00413 -0.01031 -0.01452 2.16777 A9 2.03358 0.00559 0.00293 0.01693 0.01977 2.05335 A10 2.02700 0.00257 0.00274 0.00883 0.01117 2.03817 A11 2.10180 -0.00073 -0.00111 0.00025 -0.00071 2.10109 A12 2.15351 -0.00182 -0.00148 -0.00845 -0.00980 2.14371 A13 2.08907 0.00429 0.00097 0.01421 0.01481 2.10388 A14 2.04539 -0.00079 0.00557 -0.00477 0.00099 2.04638 A15 2.14836 -0.00350 -0.00647 -0.00931 -0.01560 2.13276 A16 2.08143 0.00469 0.00261 0.01564 0.01841 2.09984 A17 2.14633 -0.00256 -0.00241 -0.00720 -0.00977 2.13656 A18 2.05417 -0.00213 0.00002 -0.00769 -0.00782 2.04636 A19 2.04447 -0.00147 -0.00664 -0.00296 -0.00810 2.03637 A20 1.82713 0.00198 0.00895 0.02007 0.02861 1.85573 A21 1.91514 -0.00116 -0.00208 -0.01412 -0.01605 1.89909 A22 1.87541 0.00021 0.00338 0.00476 0.00779 1.88320 A23 1.95337 0.00231 -0.01074 0.01088 -0.00048 1.95289 A24 1.83102 -0.00196 0.00978 -0.01947 -0.00940 1.82162 A25 2.14299 -0.00435 0.00057 -0.01221 -0.01428 2.12871 A26 2.03186 0.00179 0.00324 0.01108 0.00805 2.03991 A27 2.10198 0.00275 -0.00252 0.01902 0.01015 2.11212 A28 2.04838 -0.00135 0.00177 -0.00733 -0.00405 2.04434 A29 2.10216 -0.00026 0.00345 -0.00303 0.00002 2.10218 A30 2.13084 0.00164 -0.00556 0.01084 0.00421 2.13505 A31 1.95890 0.00168 -0.00118 0.00485 0.00391 1.96281 A32 1.89943 -0.00030 0.00031 0.00136 0.00157 1.90100 A33 1.89880 -0.00120 -0.00044 -0.00850 -0.00897 1.88983 A34 1.93142 -0.00068 -0.00165 -0.00011 -0.00180 1.92962 A35 1.91623 0.00004 0.00027 0.00161 0.00180 1.91803 A36 1.85590 0.00037 0.00290 0.00038 0.00331 1.85922 A37 1.94127 0.00060 -0.00177 0.00397 0.00220 1.94346 A38 1.92083 -0.00009 -0.00163 -0.00120 -0.00278 1.91805 A39 1.91070 -0.00031 0.00125 -0.00014 0.00108 1.91178 A40 1.91565 0.00010 -0.00126 0.00171 0.00045 1.91610 A41 1.91030 -0.00034 0.00135 -0.00266 -0.00129 1.90901 A42 1.86344 0.00001 0.00222 -0.00194 0.00027 1.86370 A43 2.02127 0.00364 0.01413 0.01506 -0.01046 2.01081 A44 1.97927 0.00802 -0.00601 0.06599 0.02031 1.99958 A45 2.26905 -0.00980 -0.00593 -0.00019 -0.04853 2.22052 D1 0.47566 0.00035 0.00017 0.00974 0.00993 0.48559 D2 -2.67349 -0.00018 -0.00018 -0.00663 -0.00665 -2.68015 D3 2.65663 -0.00013 -0.00430 0.00760 0.00327 2.65990 D4 -0.49252 -0.00066 -0.00465 -0.00877 -0.01332 -0.50583 D5 -1.64300 0.00053 -0.00052 0.00937 0.00884 -1.63416 D6 1.49103 -0.00000 -0.00087 -0.00700 -0.00775 1.48329 D7 -0.94794 -0.00015 0.00192 -0.00567 -0.00372 -0.95166 D8 1.17895 0.00031 -0.00192 -0.00167 -0.00359 1.17536 D9 -3.06124 0.00009 0.00055 -0.00481 -0.00425 -3.06550 D10 -3.06726 -0.00098 0.00223 -0.01006 -0.00778 -3.07504 D11 -0.94037 -0.00051 -0.00161 -0.00606 -0.00764 -0.94802 D12 1.10262 -0.00074 0.00086 -0.00920 -0.00831 1.09431 D13 1.13438 0.00003 0.00385 -0.00174 0.00214 1.13652 D14 -3.02192 0.00050 0.00001 0.00227 0.00227 -3.01964 D15 -0.97893 0.00027 0.00248 -0.00088 0.00161 -0.97732 D16 3.11768 -0.00019 0.00494 0.00483 0.00986 3.12754 D17 0.01955 -0.00073 -0.00098 -0.01070 -0.01173 0.00782 D18 -0.01700 0.00034 0.00529 0.01992 0.02548 0.00848 D19 -3.11513 -0.00020 -0.00063 0.00439 0.00390 -3.11124 D20 -3.08371 -0.00043 -0.00749 -0.01401 -0.02167 -3.10538 D21 0.02981 -0.00028 -0.00352 -0.00882 -0.01229 0.01752 D22 0.01299 0.00016 -0.00137 0.00229 0.00076 0.01375 D23 3.12651 0.00031 0.00260 0.00748 0.01015 3.13666 D24 3.04257 0.00098 -0.00397 0.01199 0.00792 3.05049 D25 -0.03593 0.00038 0.00142 0.00310 0.00453 -0.03140 D26 -0.05229 0.00029 -0.01037 -0.00518 -0.01557 -0.06787 D27 -3.13080 -0.00032 -0.00499 -0.01407 -0.01896 3.13343 D28 -0.03103 -0.00052 0.00455 -0.00280 0.00201 -0.02902 D29 -3.11758 -0.00057 -0.00201 -0.01914 -0.02073 -3.13831 D30 3.14037 -0.00073 0.00027 -0.00842 -0.00816 3.13220 D31 0.05381 -0.00078 -0.00629 -0.02476 -0.03090 0.02291 D32 0.08394 0.00078 0.00241 0.00744 0.01039 0.09433 D33 -1.99067 -0.00008 -0.00437 -0.01152 -0.01583 -2.00651 D34 2.33563 0.00169 -0.01936 0.00694 -0.01198 2.32365 D35 -3.10980 0.00080 0.00859 0.02288 0.03187 -3.07794 D36 1.09878 -0.00006 0.00181 0.00393 0.00564 1.10442 D37 -0.85811 0.00170 -0.01318 0.02238 0.00949 -0.84861 D38 -0.12882 0.00021 -0.01461 -0.00936 -0.02420 -0.15302 D39 3.13345 -0.00184 -0.03979 -0.17971 -0.21936 2.91408 D40 1.91976 0.00200 -0.00485 0.01808 0.01338 1.93313 D41 -1.10116 -0.00004 -0.03003 -0.15227 -0.18178 -1.28295 D42 -2.36223 0.00099 0.00297 0.00326 0.00640 -2.35583 D43 0.90004 -0.00105 -0.02221 -0.16709 -0.18877 0.71127 D44 1.11930 0.00490 0.02341 0.22333 0.24179 1.36109 D45 -1.86377 -0.00483 0.00625 -0.24327 -0.23289 -2.09666 D46 -2.86334 0.00383 0.00495 0.21629 0.21699 -2.64635 D47 0.43678 -0.00589 -0.01221 -0.25031 -0.25768 0.17909 D48 -0.83505 0.00409 0.00894 0.21603 0.22055 -0.61450 D49 2.46507 -0.00563 -0.00822 -0.25057 -0.25413 2.21094 D50 0.11116 -0.00037 0.01863 0.00911 0.02779 0.13895 D51 -3.09464 0.00017 0.01364 0.01760 0.03108 -3.06355 D52 3.12738 0.00166 0.04478 0.18544 0.23070 -2.92511 D53 -0.07841 0.00220 0.03979 0.19393 0.23398 0.15557 D54 -0.44222 0.00012 -0.00070 0.00387 0.00315 -0.43906 D55 -2.58604 0.00007 0.00196 -0.00020 0.00170 -2.58434 D56 1.68192 0.00044 -0.00142 0.00320 0.00177 1.68369 D57 2.76552 -0.00040 0.00455 -0.00475 -0.00010 2.76541 D58 0.62169 -0.00045 0.00720 -0.00882 -0.00155 0.62014 D59 -1.39353 -0.00008 0.00383 -0.00542 -0.00149 -1.39502 D60 0.92778 0.00027 -0.00237 -0.00010 -0.00242 0.92535 D61 -1.20212 -0.00008 0.00168 -0.00239 -0.00068 -1.20280 D62 3.04132 0.00005 -0.00106 0.00052 -0.00051 3.04081 D63 3.05344 0.00057 -0.00395 0.00495 0.00104 3.05448 D64 0.92354 0.00022 0.00010 0.00266 0.00278 0.92633 D65 -1.11620 0.00035 -0.00264 0.00557 0.00295 -1.11325 D66 -1.18638 0.00065 -0.00122 0.00633 0.00511 -1.18126 D67 2.96691 0.00029 0.00282 0.00404 0.00686 2.97377 D68 0.92717 0.00042 0.00009 0.00695 0.00702 0.93419 Item Value Threshold Converged? Maximum Force 0.036735 0.000450 NO RMS Force 0.004831 0.000300 NO Maximum Displacement 0.459316 0.001800 NO RMS Displacement 0.066476 0.001200 NO Predicted change in Energy=-1.038400D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024569 -0.035799 -0.046345 2 6 0 -0.110278 -0.054464 1.459733 3 6 0 1.189070 -0.015430 2.253604 4 6 0 1.073883 -0.016386 3.674433 5 6 0 2.186773 0.059788 4.460470 6 6 0 3.537902 0.107733 3.844601 7 6 0 3.592339 0.193127 2.370248 8 6 0 2.449232 0.047021 1.577242 9 6 0 2.509676 0.034120 0.059467 10 6 0 1.284036 -0.644995 -0.571103 11 1 0 1.306016 -1.720984 -0.359639 12 1 0 1.328024 -0.535981 -1.657620 13 1 0 3.430761 -0.466756 -0.254780 14 1 0 2.583403 1.072657 -0.291297 15 1 0 4.553008 0.446715 1.927476 16 1 0 4.052759 -0.823527 4.150793 17 7 0 4.360459 1.246427 4.524125 18 8 0 4.812978 0.975755 5.615554 19 8 0 4.747967 2.133786 3.751051 20 1 0 2.134531 0.058371 5.545753 21 1 0 0.073787 -0.061605 4.091513 22 8 0 -1.154855 -0.074564 2.085919 23 1 0 -0.911137 -0.547864 -0.430941 24 1 0 -0.110747 1.015176 -0.363408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508631 0.000000 3 C 2.600596 1.523175 0.000000 4 C 3.879583 2.511689 1.425491 0.000000 5 C 5.021011 3.780730 2.423082 1.364618 0.000000 6 C 5.277430 4.361551 2.839622 2.473005 1.485646 7 C 4.355956 3.820957 2.415120 2.843838 2.522384 8 C 2.960166 2.564215 1.431563 2.508748 2.895177 9 C 2.537416 2.971994 2.561384 3.889991 4.412907 10 C 1.535883 2.533206 2.895572 4.296962 5.160269 11 H 2.169898 2.844871 3.122760 4.385576 5.213476 12 H 2.162382 3.466765 3.948158 5.363334 6.206723 13 H 3.488334 3.955819 3.394240 4.603958 4.904930 14 H 2.844326 3.404765 3.099131 4.380831 4.874680 15 H 5.008293 4.713407 3.411160 3.920540 3.487813 16 H 5.904328 5.016387 3.528889 3.122835 2.087594 17 N 6.462335 5.574074 4.099421 3.621913 2.477312 18 O 7.515464 6.524619 5.041613 4.328178 3.011672 19 O 6.473362 5.800097 4.418962 4.257700 3.371121 20 H 5.995177 4.663417 3.426017 2.152302 1.086541 21 H 4.139108 2.638219 2.150325 1.084524 2.148389 22 O 2.413629 1.218054 2.350660 2.737523 4.101588 23 H 1.093676 2.111745 3.449802 4.590955 5.821699 24 H 1.101138 2.113759 3.098456 4.332624 5.427814 6 7 8 9 10 6 C 0.000000 7 C 1.477827 0.000000 8 C 2.515911 1.398893 0.000000 9 C 3.922997 2.556785 1.519033 0.000000 10 C 5.014474 3.831743 2.540069 1.536557 0.000000 11 H 5.099133 4.042694 2.860820 2.169064 1.096792 12 H 5.964257 4.677867 3.472942 2.160949 1.092858 13 H 4.140826 2.711517 2.140951 1.094544 2.177213 14 H 4.352906 2.979152 2.135736 1.098649 2.171859 15 H 2.195613 1.087768 2.169861 2.799089 4.256866 16 H 1.107283 2.101407 3.154729 4.455963 5.476677 17 N 1.560441 2.517665 3.711534 4.982796 6.245254 18 O 2.348522 3.554501 4.770515 6.087855 7.304450 19 O 2.361758 2.647310 3.790016 4.800660 6.196891 20 H 2.205857 3.496741 3.980986 5.499150 6.215625 21 H 3.477030 3.925283 3.460650 4.711700 4.852323 22 O 5.014795 4.763230 3.641837 4.188927 3.651486 23 H 6.205160 5.355093 3.959642 3.504449 2.201787 24 H 5.642999 4.675627 3.355136 2.829825 2.178239 11 12 13 14 15 11 H 0.000000 12 H 1.757689 0.000000 13 H 2.469540 2.528686 0.000000 14 H 3.072592 2.455714 1.757595 0.000000 15 H 4.524685 4.921293 2.618418 3.032178 0.000000 16 H 5.356680 6.422190 4.463546 5.048433 2.609004 17 N 6.479684 7.112426 5.161131 5.135797 2.723821 18 O 7.434657 8.205444 6.200983 6.314371 3.734888 19 O 6.603337 6.933786 4.954244 4.706582 2.491915 20 H 6.223038 7.272709 5.966755 5.941499 4.369413 21 H 4.907615 5.903446 5.506695 5.176268 5.000487 22 O 3.840226 4.515715 5.163387 4.576227 5.733807 23 H 2.509394 2.553179 4.346227 3.854529 6.033921 24 H 3.081202 2.480148 3.840600 2.695728 5.227037 16 17 18 19 20 16 H 0.000000 17 N 2.125738 0.000000 18 O 2.441490 1.212128 0.000000 19 O 3.064116 1.239037 2.195822 0.000000 20 H 2.530465 2.722123 2.832056 3.789241 0.000000 21 H 4.051698 4.502627 5.085149 5.175289 2.525049 22 O 5.651893 6.173213 7.012598 6.518650 4.775792 23 H 6.760809 7.453984 8.464455 7.530323 6.735316 24 H 6.410431 6.628208 7.745490 6.464300 6.393351 21 22 23 24 21 H 0.000000 22 O 2.352050 0.000000 23 H 4.653935 2.572547 0.000000 24 H 4.586920 2.876961 1.757350 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.351399 -0.207184 0.391170 2 6 0 2.363512 0.923370 0.243203 3 6 0 0.913647 0.574305 -0.066807 4 6 0 0.001531 1.663596 -0.183052 5 6 0 -1.323513 1.436593 -0.417377 6 6 0 -1.827397 0.049872 -0.591303 7 6 0 -0.854702 -1.041479 -0.375002 8 6 0 0.510969 -0.792811 -0.201770 9 6 0 1.531100 -1.911517 -0.078125 10 6 0 2.955104 -1.448157 -0.422386 11 1 0 3.025244 -1.229431 -1.494856 12 1 0 3.659319 -2.258731 -0.218940 13 1 0 1.229306 -2.740250 -0.726314 14 1 0 1.500833 -2.293198 0.951649 15 1 0 -1.257025 -2.048056 -0.284566 16 1 0 -2.191353 -0.020474 -1.634693 17 7 0 -3.109534 -0.132456 0.279247 18 8 0 -4.121431 0.346668 -0.185252 19 8 0 -3.026929 -1.021763 1.138039 20 1 0 -2.044493 2.243669 -0.514271 21 1 0 0.403656 2.663267 -0.059983 22 8 0 2.644746 2.100652 0.379472 23 1 0 4.336068 0.180389 0.114868 24 1 0 3.404183 -0.453978 1.462995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5107599 0.4217704 0.3513786 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.7988133269 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.36D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999960 -0.006040 0.000888 0.006474 Ang= -1.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.084821080 A.U. after 19 cycles NFock= 19 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000720436 -0.000804214 0.000475657 2 6 -0.006864644 0.001715656 0.000136102 3 6 0.007210390 -0.002492899 0.005195135 4 6 0.000166049 -0.000109176 -0.002441437 5 6 -0.000549383 -0.002201597 -0.001814990 6 6 -0.019719070 0.002127348 -0.000433645 7 6 -0.017599886 0.005287098 -0.010987619 8 6 0.013257970 0.000978609 0.010285981 9 6 0.000846475 0.000175146 0.002101835 10 6 -0.000276988 0.000349961 0.001121739 11 1 0.000043797 -0.000229895 -0.000042076 12 1 0.000373494 -0.000362447 -0.000274252 13 1 0.000205298 0.000514267 -0.000451216 14 1 -0.000032468 0.000626571 -0.000277991 15 1 -0.000116137 -0.005397748 -0.001326308 16 1 0.002751014 0.002768536 0.000476533 17 7 0.051259061 -0.005771085 -0.029339219 18 8 -0.016036435 0.008213977 0.010147785 19 8 -0.019075054 -0.005384037 0.018096330 20 1 -0.000473120 -0.000103089 0.000281341 21 1 -0.000272401 0.000321257 0.000819589 22 8 0.004000359 -0.000657628 -0.001367328 23 1 0.000001020 0.000131940 -0.000633830 24 1 0.000180221 0.000303450 0.000251882 ------------------------------------------------------------------- Cartesian Forces: Max 0.051259061 RMS 0.009151208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021112547 RMS 0.003947138 Search for a local minimum. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 3.83D-03 DEPred=-1.04D-02 R=-3.69D-01 Trust test=-3.69D-01 RLast= 7.71D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00241 0.00482 0.00664 0.00746 Eigenvalues --- 0.01128 0.01272 0.01502 0.01584 0.01974 Eigenvalues --- 0.02492 0.02775 0.03004 0.03400 0.03516 Eigenvalues --- 0.04413 0.04561 0.05027 0.05586 0.05972 Eigenvalues --- 0.06028 0.06838 0.08026 0.08142 0.09455 Eigenvalues --- 0.09470 0.10648 0.12245 0.15023 0.15966 Eigenvalues --- 0.15992 0.17356 0.18288 0.19049 0.20422 Eigenvalues --- 0.20667 0.22524 0.23412 0.24457 0.24963 Eigenvalues --- 0.25044 0.26924 0.27510 0.28436 0.28883 Eigenvalues --- 0.29503 0.30038 0.31378 0.31578 0.31882 Eigenvalues --- 0.31914 0.31967 0.32008 0.32012 0.32058 Eigenvalues --- 0.32168 0.33169 0.33258 0.34620 0.49180 Eigenvalues --- 0.51346 0.54422 0.57795 0.74235 0.89736 Eigenvalues --- 1.00061 RFO step: Lambda=-1.04675990D-02 EMin= 2.23742267D-03 Quartic linear search produced a step of -0.60565. Iteration 1 RMS(Cart)= 0.05845996 RMS(Int)= 0.02180716 Iteration 2 RMS(Cart)= 0.02361655 RMS(Int)= 0.00432361 Iteration 3 RMS(Cart)= 0.00148674 RMS(Int)= 0.00404966 Iteration 4 RMS(Cart)= 0.00000570 RMS(Int)= 0.00404966 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00404966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85090 -0.00016 -0.00090 0.00497 0.00410 2.85500 R2 2.90240 -0.00019 0.00083 -0.00280 -0.00191 2.90049 R3 2.06675 0.00016 -0.00489 0.01697 0.01208 2.07883 R4 2.08085 0.00020 -0.00315 0.01116 0.00801 2.08886 R5 2.87838 0.00241 -0.01060 0.02859 0.01797 2.89635 R6 2.30179 -0.00412 0.00196 -0.00695 -0.00499 2.29679 R7 2.69379 -0.00417 0.00452 -0.01854 -0.01377 2.68001 R8 2.70526 -0.00218 -0.00268 0.00269 -0.00006 2.70520 R9 2.57875 -0.00360 -0.00397 0.00757 0.00386 2.58262 R10 2.04945 0.00055 -0.00320 0.01213 0.00893 2.05838 R11 2.80746 -0.00073 0.00564 -0.01742 -0.01174 2.79572 R12 2.05326 0.00030 -0.00336 0.01205 0.00869 2.06195 R13 2.79269 0.00020 -0.00506 0.02234 0.01704 2.80973 R14 2.09246 -0.00092 -0.00376 0.01095 0.00719 2.09965 R15 2.94881 0.00589 -0.01253 0.03468 0.02215 2.97095 R16 2.64352 -0.02091 -0.06709 0.18814 0.12080 2.76433 R17 2.05558 -0.00082 -0.00283 0.00785 0.00502 2.06061 R18 2.87056 -0.00203 0.00350 -0.01610 -0.01265 2.85791 R19 2.90367 -0.00055 0.00155 -0.00586 -0.00431 2.89937 R20 2.06839 0.00007 -0.00499 0.01735 0.01235 2.08074 R21 2.07615 0.00068 -0.00243 0.00977 0.00734 2.08349 R22 2.07264 0.00022 -0.00350 0.01268 0.00918 2.08182 R23 2.06520 0.00025 -0.00500 0.01770 0.01270 2.07790 R24 2.29059 0.00132 -0.00438 0.00819 0.00381 2.29440 R25 2.34144 -0.02111 0.01398 -0.10213 -0.08815 2.25329 A1 1.96555 0.00010 -0.00044 0.00195 0.00155 1.96710 A2 1.87466 0.00034 -0.00523 0.02158 0.01636 1.89102 A3 1.87006 -0.00020 -0.00340 0.00884 0.00544 1.87550 A4 1.96581 -0.00029 0.00637 -0.02313 -0.01680 1.94901 A5 1.92503 0.00003 0.00152 -0.00705 -0.00556 1.91947 A6 1.85686 0.00003 0.00060 -0.00034 0.00013 1.85699 A7 2.06182 -0.00075 0.00331 -0.01007 -0.00679 2.05504 A8 2.16777 0.00139 0.00880 -0.03197 -0.02313 2.14464 A9 2.05335 -0.00063 -0.01198 0.04168 0.02975 2.08310 A10 2.03817 -0.00121 -0.00676 0.02221 0.01563 2.05380 A11 2.10109 -0.00061 0.00043 -0.00497 -0.00458 2.09651 A12 2.14371 0.00181 0.00594 -0.01676 -0.01089 2.13282 A13 2.10388 -0.00275 -0.00897 0.02550 0.01666 2.12054 A14 2.04638 0.00205 -0.00060 0.01170 0.01105 2.05743 A15 2.13276 0.00070 0.00945 -0.03708 -0.02769 2.10508 A16 2.09984 -0.00118 -0.01115 0.03386 0.02267 2.12251 A17 2.13656 0.00011 0.00592 -0.02104 -0.01505 2.12152 A18 2.04636 0.00107 0.00473 -0.01223 -0.00742 2.03893 A19 2.03637 -0.00057 0.00491 -0.01528 -0.01076 2.02562 A20 1.85573 0.00006 -0.01733 0.04890 0.03163 1.88737 A21 1.89909 0.00171 0.00972 -0.01590 -0.00592 1.89317 A22 1.88320 0.00062 -0.00472 0.01036 0.00566 1.88886 A23 1.95289 0.00076 0.00029 0.00422 0.00480 1.95769 A24 1.82162 -0.00297 0.00569 -0.03138 -0.02577 1.79585 A25 2.12871 0.00114 0.00865 -0.02922 -0.01952 2.10918 A26 2.03991 0.00088 -0.00487 0.01851 0.01603 2.05594 A27 2.11212 -0.00186 -0.00615 0.00941 0.00567 2.11780 A28 2.04434 0.00159 0.00245 -0.00147 0.00036 2.04469 A29 2.10218 0.00136 -0.00001 0.00590 0.00604 2.10822 A30 2.13505 -0.00294 -0.00255 -0.00365 -0.00580 2.12925 A31 1.96281 -0.00023 -0.00237 0.00377 0.00131 1.96412 A32 1.90100 0.00023 -0.00095 0.00523 0.00432 1.90532 A33 1.88983 0.00013 0.00543 -0.01580 -0.01035 1.87948 A34 1.92962 0.00006 0.00109 -0.00393 -0.00279 1.92683 A35 1.91803 0.00003 -0.00109 0.00430 0.00319 1.92122 A36 1.85922 -0.00021 -0.00201 0.00635 0.00434 1.86356 A37 1.94346 0.00001 -0.00133 0.00082 -0.00053 1.94293 A38 1.91805 0.00007 0.00168 -0.00383 -0.00215 1.91591 A39 1.91178 0.00021 -0.00065 0.00340 0.00276 1.91453 A40 1.91610 0.00016 -0.00027 0.00230 0.00204 1.91814 A41 1.90901 -0.00033 0.00078 -0.00309 -0.00231 1.90670 A42 1.86370 -0.00013 -0.00016 0.00039 0.00023 1.86393 A43 2.01081 0.00306 0.00633 0.04444 0.02376 2.03457 A44 1.99958 0.00640 -0.01230 0.09538 0.05609 2.05567 A45 2.22052 -0.00052 0.02939 -0.05139 -0.04974 2.17078 D1 0.48559 -0.00017 -0.00602 0.01378 0.00775 0.49334 D2 -2.68015 0.00027 0.00403 -0.00306 0.00099 -2.67916 D3 2.65990 -0.00023 -0.00198 0.00124 -0.00078 2.65912 D4 -0.50583 0.00021 0.00806 -0.01561 -0.00754 -0.51337 D5 -1.63416 -0.00013 -0.00535 0.01539 0.01004 -1.62413 D6 1.48329 0.00031 0.00469 -0.00146 0.00327 1.48656 D7 -0.95166 -0.00017 0.00226 -0.00778 -0.00555 -0.95721 D8 1.17536 0.00010 0.00217 -0.00695 -0.00479 1.17057 D9 -3.06550 0.00010 0.00258 -0.00671 -0.00415 -3.06965 D10 -3.07504 -0.00047 0.00471 -0.02036 -0.01563 -3.09067 D11 -0.94802 -0.00021 0.00463 -0.01953 -0.01488 -0.96289 D12 1.09431 -0.00020 0.00503 -0.01930 -0.01423 1.08008 D13 1.13652 -0.00033 -0.00130 -0.00013 -0.00146 1.13506 D14 -3.01964 -0.00007 -0.00138 0.00070 -0.00070 -3.02034 D15 -0.97732 -0.00006 -0.00098 0.00094 -0.00006 -0.97737 D16 3.12754 -0.00003 -0.00597 0.00842 0.00247 3.13000 D17 0.00782 0.00025 0.00710 -0.01566 -0.00848 -0.00067 D18 0.00848 -0.00047 -0.01543 0.02513 0.00970 0.01818 D19 -3.11124 -0.00018 -0.00236 0.00105 -0.00125 -3.11248 D20 -3.10538 0.00008 0.01312 -0.02389 -0.01091 -3.11630 D21 0.01752 0.00002 0.00744 -0.01701 -0.00974 0.00778 D22 0.01375 -0.00026 -0.00046 0.00101 0.00037 0.01413 D23 3.13666 -0.00031 -0.00614 0.00790 0.00155 3.13821 D24 3.05049 -0.00014 -0.00480 0.02236 0.01753 3.06802 D25 -0.03140 -0.00016 -0.00275 0.00819 0.00540 -0.02601 D26 -0.06787 0.00020 0.00943 -0.00374 0.00572 -0.06214 D27 3.13343 0.00019 0.01148 -0.01791 -0.00641 3.12702 D28 -0.02902 0.00002 -0.00122 -0.01231 -0.01377 -0.04279 D29 -3.13831 0.00019 0.01256 -0.03467 -0.02226 3.12261 D30 3.13220 0.00006 0.00494 -0.02012 -0.01541 3.11679 D31 0.02291 0.00024 0.01872 -0.04248 -0.02391 -0.00099 D32 0.09433 -0.00027 -0.00630 0.02729 0.02087 0.11520 D33 -2.00651 -0.00075 0.00959 -0.01322 -0.00359 -2.01009 D34 2.32365 0.00186 0.00726 0.00633 0.01358 2.33723 D35 -3.07794 -0.00045 -0.01930 0.04830 0.02881 -3.04912 D36 1.10442 -0.00093 -0.00341 0.00779 0.00435 1.10876 D37 -0.84861 0.00168 -0.00575 0.02735 0.02152 -0.82710 D38 -0.15302 0.00015 0.01466 -0.02598 -0.01125 -0.16428 D39 2.91408 0.00232 0.13286 -0.04516 0.08788 3.00196 D40 1.93313 0.00032 -0.00810 0.03531 0.02709 1.96022 D41 -1.28295 0.00249 0.11010 0.01612 0.12622 -1.15672 D42 -2.35583 -0.00248 -0.00387 0.00588 0.00196 -2.35388 D43 0.71127 -0.00031 0.11433 -0.01331 0.10109 0.81236 D44 1.36109 -0.01490 -0.14644 -0.17376 -0.31815 1.04293 D45 -2.09666 0.01101 0.14105 0.07330 0.21262 -1.88404 D46 -2.64635 -0.01366 -0.13142 -0.20384 -0.33352 -2.97987 D47 0.17909 0.01225 0.15607 0.04322 0.19725 0.37634 D48 -0.61450 -0.01426 -0.13358 -0.20761 -0.33931 -0.95381 D49 2.21094 0.01164 0.15391 0.03944 0.19146 2.40240 D50 0.13895 -0.00026 -0.01683 0.01773 0.00089 0.13984 D51 -3.06355 -0.00009 -0.01882 0.03254 0.01362 -3.04994 D52 -2.92511 -0.00264 -0.13972 0.03741 -0.10217 -3.02728 D53 0.15557 -0.00247 -0.14171 0.05222 -0.08944 0.06613 D54 -0.43906 -0.00004 -0.00191 -0.00023 -0.00213 -0.44119 D55 -2.58434 -0.00012 -0.00103 -0.00149 -0.00255 -2.58689 D56 1.68369 -0.00006 -0.00107 -0.00328 -0.00438 1.67931 D57 2.76541 -0.00022 0.00006 -0.01526 -0.01510 2.75031 D58 0.62014 -0.00030 0.00094 -0.01652 -0.01552 0.60462 D59 -1.39502 -0.00024 0.00090 -0.01831 -0.01735 -1.41237 D60 0.92535 0.00012 0.00147 0.00046 0.00190 0.92726 D61 -1.20280 -0.00009 0.00041 0.00318 0.00357 -1.19923 D62 3.04081 0.00017 0.00031 0.00318 0.00347 3.04428 D63 3.05448 0.00030 -0.00063 0.00700 0.00637 3.06085 D64 0.92633 0.00009 -0.00169 0.00973 0.00804 0.93437 D65 -1.11325 0.00035 -0.00179 0.00972 0.00793 -1.10532 D66 -1.18126 0.00009 -0.00310 0.01504 0.01196 -1.16930 D67 2.97377 -0.00012 -0.00415 0.01777 0.01363 2.98740 D68 0.93419 0.00013 -0.00425 0.01776 0.01352 0.94771 Item Value Threshold Converged? Maximum Force 0.021113 0.000450 NO RMS Force 0.003947 0.000300 NO Maximum Displacement 0.421491 0.001800 NO RMS Displacement 0.069816 0.001200 NO Predicted change in Energy=-9.676864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046332 -0.029271 -0.046811 2 6 0 -0.122963 -0.046214 1.461951 3 6 0 1.194674 -0.005687 2.243815 4 6 0 1.120507 -0.007104 3.660075 5 6 0 2.245058 0.057034 4.434050 6 6 0 3.598002 0.077287 3.835848 7 6 0 3.655318 0.177643 2.353503 8 6 0 2.443199 0.045396 1.545345 9 6 0 2.486015 0.026452 0.033731 10 6 0 1.252704 -0.648072 -0.581064 11 1 0 1.268227 -1.727882 -0.363340 12 1 0 1.290216 -0.543961 -1.675060 13 1 0 3.405588 -0.481832 -0.295530 14 1 0 2.558293 1.070737 -0.312426 15 1 0 4.631352 0.328918 1.891438 16 1 0 4.125450 -0.851502 4.141887 17 7 0 4.436965 1.205335 4.539650 18 8 0 4.589934 1.099914 5.739497 19 8 0 4.675559 2.192385 3.914676 20 1 0 2.188166 0.073629 5.523577 21 1 0 0.133086 -0.044351 4.118417 22 8 0 -1.175826 -0.058596 2.069035 23 1 0 -0.934340 -0.542591 -0.444426 24 1 0 -0.123834 1.024655 -0.370986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510802 0.000000 3 C 2.605306 1.532684 0.000000 4 C 3.886259 2.525766 1.418202 0.000000 5 C 5.033491 3.801520 2.429891 1.366662 0.000000 6 C 5.326121 4.415452 2.883997 2.485156 1.479431 7 C 4.416620 3.888494 2.469901 2.857714 2.516358 8 C 2.956062 2.569151 1.431532 2.494866 2.895516 9 C 2.534240 2.975207 2.559895 3.875063 4.407018 10 C 1.534873 2.535469 2.897579 4.291337 5.160747 11 H 2.171067 2.845189 3.125479 4.378443 5.211053 12 H 2.168515 3.476444 3.956822 5.364763 6.212418 13 H 3.490333 3.966002 3.400459 4.592795 4.899605 14 H 2.839831 3.403693 3.090714 4.360016 4.863615 15 H 5.076006 4.788391 3.470862 3.945506 3.497599 16 H 5.968670 5.087195 3.592705 3.158296 2.108714 17 N 6.531449 5.641945 4.153298 3.639032 2.476732 18 O 7.500092 6.467025 4.996993 4.193616 2.879277 19 O 6.551747 5.835494 4.442956 4.188194 3.276707 20 H 6.002732 4.674664 3.427850 2.149198 1.091137 21 H 4.169119 2.668779 2.154669 1.089250 2.137832 22 O 2.398629 1.215411 2.377523 2.794137 4.160422 23 H 1.100069 2.130492 3.470966 4.621263 5.853858 24 H 1.105376 2.122833 3.104392 4.343082 5.443924 6 7 8 9 10 6 C 0.000000 7 C 1.486843 0.000000 8 C 2.565344 1.462819 0.000000 9 C 3.961716 2.602205 1.512339 0.000000 10 C 5.053284 3.881500 2.533731 1.534279 0.000000 11 H 5.130269 4.087844 2.857998 2.172179 1.101650 12 H 6.006823 4.726916 3.470983 2.162238 1.099578 13 H 4.173477 2.741285 2.143124 1.101081 2.178090 14 H 4.390457 3.017990 2.125061 1.102534 2.175094 15 H 2.216271 1.090427 2.233422 2.853950 4.299190 16 H 1.111085 2.116242 3.221245 4.509489 5.531755 17 N 1.572160 2.538969 3.779738 5.049681 6.308435 18 O 2.377725 3.631672 4.828187 6.175319 7.358128 19 O 2.375075 2.745421 3.899579 4.954503 6.324224 20 H 2.199109 3.494670 3.986498 5.498122 6.217924 21 H 3.478546 3.945925 3.459101 4.714441 4.868588 22 O 5.092104 4.845274 3.658197 4.190319 3.642563 23 H 6.264752 5.423293 3.963924 3.500181 2.193846 24 H 5.696229 4.735215 3.349766 2.823387 2.176467 11 12 13 14 15 11 H 0.000000 12 H 1.767133 0.000000 13 H 2.474986 2.526215 0.000000 14 H 3.082066 2.464151 1.768803 0.000000 15 H 4.541482 4.964374 2.634889 3.115267 0.000000 16 H 5.406369 6.478426 4.510601 5.098224 2.591110 17 N 6.533297 7.182248 5.223910 5.204822 2.796233 18 O 7.501652 8.280466 6.350287 6.383901 3.924756 19 O 6.729028 7.084721 5.146852 4.858940 2.750991 20 H 6.224750 7.280666 5.970984 5.932129 4.384833 21 H 4.920261 5.928991 5.512131 5.172758 5.033206 22 O 3.830973 4.509455 5.172973 4.570601 5.822802 23 H 2.502557 2.542265 4.342907 3.849511 6.098583 24 H 3.084534 2.482076 3.838231 2.683162 5.311723 16 17 18 19 20 16 H 0.000000 17 N 2.117979 0.000000 18 O 2.564396 1.214144 0.000000 19 O 3.101531 1.192388 2.128567 0.000000 20 H 2.553038 2.702955 2.620758 3.642089 0.000000 21 H 4.073206 4.501391 4.878600 5.067401 2.492337 22 O 5.747081 6.261380 6.932419 6.535442 4.823669 23 H 6.836020 7.533072 8.453185 7.612675 6.763640 24 H 6.476295 6.704318 7.717725 6.539469 6.402786 21 22 23 24 21 H 0.000000 22 O 2.431753 0.000000 23 H 4.712450 2.571002 0.000000 24 H 4.622070 2.869464 1.765948 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.369752 -0.134451 0.416212 2 6 0 2.352829 0.968523 0.237777 3 6 0 0.908000 0.563281 -0.074263 4 6 0 -0.048283 1.599342 -0.227218 5 6 0 -1.363710 1.325694 -0.477288 6 6 0 -1.847210 -0.061278 -0.654074 7 6 0 -0.854581 -1.137204 -0.393743 8 6 0 0.558691 -0.820255 -0.188691 9 6 0 1.608165 -1.898737 -0.038185 10 6 0 3.018055 -1.398985 -0.379462 11 1 0 3.091614 -1.192488 -1.459083 12 1 0 3.747192 -2.191454 -0.157144 13 1 0 1.339961 -2.755603 -0.675544 14 1 0 1.575031 -2.255156 1.004623 15 1 0 -1.211907 -2.167381 -0.384678 16 1 0 -2.211820 -0.170067 -1.697978 17 7 0 -3.157057 -0.244306 0.195921 18 8 0 -4.088379 0.485041 -0.077642 19 8 0 -3.090590 -0.909991 1.182954 20 1 0 -2.103396 2.121526 -0.577775 21 1 0 0.294098 2.628078 -0.122614 22 8 0 2.627773 2.145889 0.362028 23 1 0 4.359006 0.258345 0.138288 24 1 0 3.418951 -0.368756 1.495349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5152362 0.4148261 0.3479624 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 859.2368785205 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.68D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999968 0.007487 0.002124 0.001900 Ang= 0.92 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999903 0.013138 0.001165 -0.004462 Ang= 1.60 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.082449321 A.U. after 17 cycles NFock= 17 Conv=0.74D-08 -V/T= 2.0095 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 0.000313672 -0.000910357 -0.004069192 2 6 -0.005609199 0.002222093 -0.005266138 3 6 0.009442048 -0.002392692 -0.001345943 4 6 -0.001924966 -0.000405579 0.005328219 5 6 -0.003048493 -0.001461285 0.007148114 6 6 -0.000653651 -0.001944320 -0.014733413 7 6 -0.047694645 -0.007144480 -0.025123511 8 6 0.043805595 0.005606171 0.032893804 9 6 0.006355624 0.000549630 0.000053124 10 6 -0.000515808 -0.001900695 -0.002527019 11 1 0.000433068 0.002748318 -0.000740127 12 1 0.000061986 -0.000863527 0.003984983 13 1 -0.002801963 0.003023637 0.000765239 14 1 0.000039157 -0.001818309 -0.000762588 15 1 -0.003394130 -0.001733128 -0.001163866 16 1 -0.001496156 0.001842899 -0.001460633 17 7 -0.016972748 0.006342207 0.035863388 18 8 0.001626720 -0.022439735 0.005244002 19 8 0.011860545 0.020674919 -0.039263324 20 1 -0.000085500 -0.000274137 -0.003061151 21 1 0.001693231 0.000520598 -0.001672079 22 8 0.006149249 -0.000737748 0.005362494 23 1 0.002419082 0.002577804 0.002897464 24 1 -0.000002717 -0.002082285 0.001648152 ------------------------------------------------------------------- Cartesian Forces: Max 0.047694645 RMS 0.012345203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061844820 RMS 0.007506650 Search for a local minimum. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.05381831 RMS(Int)= 0.02076392 Iteration 2 RMS(Cart)= 0.02227935 RMS(Int)= 0.00146809 Iteration 3 RMS(Cart)= 0.00153089 RMS(Int)= 0.00000150 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 3 6 5 4 DE= 3.83D-03 DEPred=-9.68D-03 R=-3.96D-01 Trust test=-3.96D-01 RLast= 7.71D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60565. Iteration 1 RMS(Cart)= 0.04044955 RMS(Int)= 0.00675388 Iteration 2 RMS(Cart)= 0.00278009 RMS(Int)= 0.00618524 Iteration 3 RMS(Cart)= 0.00002882 RMS(Int)= 0.00618520 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00618520 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00618520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85090 -0.00016 -0.00090 0.00000 0.00313 2.85403 R2 2.90240 -0.00019 0.00083 0.00000 -0.00119 2.90121 R3 2.06675 0.00016 -0.00489 0.00000 0.00719 2.07394 R4 2.08085 0.00020 -0.00315 0.00000 0.00486 2.08571 R5 2.87838 0.00241 -0.01060 0.00000 0.00735 2.88573 R6 2.30179 -0.00412 0.00196 0.00000 -0.00304 2.29875 R7 2.69379 -0.00417 0.00452 0.00000 -0.00954 2.68425 R8 2.70526 -0.00218 -0.00268 0.00000 -0.00262 2.70264 R9 2.57875 -0.00360 -0.00397 0.00000 -0.00046 2.57829 R10 2.04945 0.00055 -0.00320 0.00000 0.00573 2.05519 R11 2.80746 -0.00073 0.00564 0.00000 -0.00619 2.80127 R12 2.05326 0.00030 -0.00336 0.00000 0.00532 2.05859 R13 2.79269 0.00020 -0.00506 0.00000 0.01227 2.80496 R14 2.09246 -0.00092 -0.00376 0.00000 0.00342 2.09589 R15 2.94881 0.00589 -0.01253 0.00000 0.00961 2.95842 R16 2.64352 -0.02091 -0.06709 0.00000 0.05408 2.69760 R17 2.05558 -0.00082 -0.00283 0.00000 0.00220 2.05778 R18 2.87056 -0.00203 0.00350 0.00000 -0.00908 2.86148 R19 2.90367 -0.00055 0.00155 0.00000 -0.00268 2.90099 R20 2.06839 0.00007 -0.00499 0.00000 0.00736 2.07575 R21 2.07615 0.00068 -0.00243 0.00000 0.00491 2.08106 R22 2.07264 0.00022 -0.00350 0.00000 0.00569 2.07832 R23 2.06520 0.00025 -0.00500 0.00000 0.00770 2.07291 R24 2.29059 0.00132 -0.00438 0.00000 -0.00057 2.29002 R25 2.34144 -0.02111 0.01398 0.00000 -0.07418 2.26726 A1 1.96555 0.00010 -0.00044 0.00000 0.00114 1.96670 A2 1.87466 0.00034 -0.00523 0.00000 0.01111 1.88578 A3 1.87006 -0.00020 -0.00340 0.00000 0.00203 1.87209 A4 1.96581 -0.00029 0.00637 0.00000 -0.01034 1.95547 A5 1.92503 0.00003 0.00152 0.00000 -0.00409 1.92094 A6 1.85686 0.00003 0.00060 0.00000 0.00089 1.85775 A7 2.06182 -0.00075 0.00331 0.00000 -0.00344 2.05838 A8 2.16777 0.00139 0.00880 0.00000 -0.01431 2.15346 A9 2.05335 -0.00063 -0.01198 0.00000 0.01781 2.07116 A10 2.03817 -0.00121 -0.00676 0.00000 0.00875 2.04692 A11 2.10109 -0.00061 0.00043 0.00000 -0.00404 2.09705 A12 2.14371 0.00181 0.00594 0.00000 -0.00476 2.13894 A13 2.10388 -0.00275 -0.00897 0.00000 0.00743 2.11131 A14 2.04638 0.00205 -0.00060 0.00000 0.01058 2.05697 A15 2.13276 0.00070 0.00945 0.00000 -0.01810 2.11466 A16 2.09984 -0.00118 -0.01115 0.00000 0.01152 2.11136 A17 2.13656 0.00011 0.00592 0.00000 -0.00905 2.12752 A18 2.04636 0.00107 0.00473 0.00000 -0.00262 2.04373 A19 2.03637 -0.00057 0.00491 0.00000 -0.00526 2.03111 A20 1.85573 0.00006 -0.01733 0.00000 0.01426 1.87000 A21 1.89909 0.00171 0.00972 0.00000 0.00362 1.90271 A22 1.88320 0.00062 -0.00472 0.00000 0.00081 1.88401 A23 1.95289 0.00076 0.00029 0.00000 0.00520 1.95809 A24 1.82162 -0.00297 0.00569 0.00000 -0.02014 1.80148 A25 2.12871 0.00114 0.00865 0.00000 -0.01198 2.11673 A26 2.03991 0.00088 -0.00487 0.00000 0.00846 2.04837 A27 2.11212 -0.00186 -0.00615 0.00000 -0.00310 2.10902 A28 2.04434 0.00159 0.00245 0.00000 0.00355 2.04789 A29 2.10218 0.00136 -0.00001 0.00000 0.00583 2.10801 A30 2.13505 -0.00294 -0.00255 0.00000 -0.00886 2.12618 A31 1.96281 -0.00023 -0.00237 0.00000 -0.00096 1.96185 A32 1.90100 0.00023 -0.00095 0.00000 0.00330 1.90430 A33 1.88983 0.00013 0.00543 0.00000 -0.00491 1.88491 A34 1.92962 0.00006 0.00109 0.00000 -0.00176 1.92786 A35 1.91803 0.00003 -0.00109 0.00000 0.00212 1.92015 A36 1.85922 -0.00021 -0.00201 0.00000 0.00234 1.86156 A37 1.94346 0.00001 -0.00133 0.00000 -0.00189 1.94158 A38 1.91805 0.00007 0.00168 0.00000 -0.00042 1.91763 A39 1.91178 0.00021 -0.00065 0.00000 0.00208 1.91385 A40 1.91610 0.00016 -0.00027 0.00000 0.00176 1.91786 A41 1.90901 -0.00033 0.00078 0.00000 -0.00151 1.90750 A42 1.86370 -0.00013 -0.00016 0.00000 0.00006 1.86377 A43 2.01081 0.00306 0.00633 0.00000 -0.00842 2.00238 A44 1.99958 0.00640 -0.01230 0.00000 0.00528 2.00486 A45 2.22052 -0.00052 0.02939 0.00000 -0.06515 2.15538 D1 0.48559 -0.00017 -0.00602 0.00000 0.00172 0.48731 D2 -2.68015 0.00027 0.00403 0.00000 0.00475 -2.67540 D3 2.65990 -0.00023 -0.00198 0.00000 -0.00264 2.65726 D4 -0.50583 0.00021 0.00806 0.00000 0.00039 -0.50545 D5 -1.63416 -0.00013 -0.00535 0.00000 0.00474 -1.62942 D6 1.48329 0.00031 0.00469 0.00000 0.00777 1.49106 D7 -0.95166 -0.00017 0.00226 0.00000 -0.00324 -0.95491 D8 1.17536 0.00010 0.00217 0.00000 -0.00256 1.17280 D9 -3.06550 0.00010 0.00258 0.00000 -0.00151 -3.06701 D10 -3.07504 -0.00047 0.00471 0.00000 -0.01098 -3.08602 D11 -0.94802 -0.00021 0.00463 0.00000 -0.01029 -0.95831 D12 1.09431 -0.00020 0.00503 0.00000 -0.00924 1.08507 D13 1.13652 -0.00033 -0.00130 0.00000 -0.00274 1.13378 D14 -3.01964 -0.00007 -0.00138 0.00000 -0.00206 -3.02170 D15 -0.97732 -0.00006 -0.00098 0.00000 -0.00101 -0.97832 D16 3.12754 -0.00003 -0.00597 0.00000 -0.00372 3.12382 D17 0.00782 0.00025 0.00710 0.00000 -0.00136 0.00646 D18 0.00848 -0.00047 -0.01543 0.00000 -0.00617 0.00232 D19 -3.11124 -0.00018 -0.00236 0.00000 -0.00381 -3.11504 D20 -3.10538 0.00008 0.01312 0.00000 0.00244 -3.10294 D21 0.01752 0.00002 0.00744 0.00000 -0.00234 0.01519 D22 0.01375 -0.00026 -0.00046 0.00000 0.00004 0.01379 D23 3.13666 -0.00031 -0.00614 0.00000 -0.00474 3.13192 D24 3.05049 -0.00014 -0.00480 0.00000 0.01281 3.06330 D25 -0.03140 -0.00016 -0.00275 0.00000 0.00264 -0.02876 D26 -0.06787 0.00020 0.00943 0.00000 0.01512 -0.05274 D27 3.13343 0.00019 0.01148 0.00000 0.00496 3.13839 D28 -0.02902 0.00002 -0.00122 0.00000 -0.01511 -0.04413 D29 3.14487 0.00019 0.01256 0.00000 -0.00994 3.13494 D30 3.13220 0.00006 0.00494 0.00000 -0.01050 3.12170 D31 0.02291 0.00024 0.01872 0.00000 -0.00532 0.01759 D32 0.09433 -0.00027 -0.00630 0.00000 0.01445 0.10878 D33 -2.00651 -0.00075 0.00959 0.00000 0.00599 -2.00052 D34 2.32365 0.00186 0.00726 0.00000 0.02060 2.34425 D35 -3.07794 -0.00045 -0.01930 0.00000 0.00938 -3.06855 D36 1.10442 -0.00093 -0.00341 0.00000 0.00092 1.10533 D37 -0.84861 0.00168 -0.00575 0.00000 0.01553 -0.83309 D38 -0.15302 0.00015 0.01466 0.00000 0.00318 -0.14984 D39 2.91408 0.00232 0.13286 0.00000 0.22080 3.13488 D40 1.93313 0.00032 -0.00810 0.00000 0.01884 1.95198 D41 -1.28295 0.00249 0.11010 0.00000 0.23646 -1.04649 D42 -2.35583 -0.00248 -0.00387 0.00000 -0.00214 -2.35797 D43 0.71127 -0.00031 0.11433 0.00000 0.21548 0.92675 D44 1.36109 -0.01490 -0.14644 0.00000 -0.45789 0.90319 D45 -2.09666 0.01101 0.14105 0.00000 0.34653 -1.75014 D46 -2.64635 -0.01366 -0.13142 0.00000 -0.45783 -3.10418 D47 0.17909 0.01225 0.15607 0.00000 0.34658 0.52568 D48 -0.61450 -0.01426 -0.13358 0.00000 -0.46594 -1.08044 D49 2.21094 0.01164 0.15391 0.00000 0.33848 2.54942 D50 0.13895 -0.00026 -0.01683 0.00000 -0.01603 0.12292 D51 -3.06355 -0.00009 -0.01882 0.00000 -0.00520 -3.06876 D52 -2.92511 -0.00264 -0.13972 0.00000 -0.24165 3.11643 D53 0.15557 -0.00247 -0.14171 0.00000 -0.23082 -0.07525 D54 -0.43906 -0.00004 -0.00191 0.00000 -0.00409 -0.44316 D55 -2.58434 -0.00012 -0.00103 0.00000 -0.00355 -2.58789 D56 1.68369 -0.00006 -0.00107 0.00000 -0.00541 1.67828 D57 2.76541 -0.00022 0.00006 0.00000 -0.01519 2.75023 D58 0.62014 -0.00030 0.00094 0.00000 -0.01464 0.60549 D59 -1.39502 -0.00024 0.00090 0.00000 -0.01651 -1.41152 D60 0.92535 0.00012 0.00147 0.00000 0.00347 0.92882 D61 -1.20280 -0.00009 0.00041 0.00000 0.00405 -1.19875 D62 3.04081 0.00017 0.00031 0.00000 0.00384 3.04465 D63 3.05448 0.00030 -0.00063 0.00000 0.00577 3.06026 D64 0.92633 0.00009 -0.00169 0.00000 0.00636 0.93268 D65 -1.11325 0.00035 -0.00179 0.00000 0.00615 -1.10710 D66 -1.18126 0.00009 -0.00310 0.00000 0.00888 -1.17239 D67 2.97377 -0.00012 -0.00415 0.00000 0.00946 2.98323 D68 0.93419 0.00013 -0.00425 0.00000 0.00925 0.94344 Item Value Threshold Converged? Maximum Force 0.061845 0.000450 NO RMS Force 0.007507 0.000300 NO Maximum Displacement 0.268598 0.001800 NO RMS Displacement 0.040807 0.001200 NO Predicted change in Energy=-9.475773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033269 -0.017182 -0.032754 2 6 0 -0.102474 -0.039616 1.475780 3 6 0 1.211870 -0.011970 2.252736 4 6 0 1.129986 -0.011096 3.670819 5 6 0 2.255428 0.057972 4.439011 6 6 0 3.601930 0.078275 3.819385 7 6 0 3.644934 0.164302 2.338184 8 6 0 2.458511 0.041680 1.553873 9 6 0 2.499245 0.034480 0.040209 10 6 0 1.262885 -0.635815 -0.575232 11 1 0 1.278707 -1.715142 -0.364603 12 1 0 1.296061 -0.525409 -1.666092 13 1 0 3.415781 -0.471364 -0.292434 14 1 0 2.572327 1.078267 -0.303175 15 1 0 4.626109 0.186782 1.866422 16 1 0 4.115383 -0.856938 4.122428 17 7 0 4.460679 1.195348 4.501715 18 8 0 4.491004 1.143176 5.712037 19 8 0 4.542646 2.218720 3.880851 20 1 0 2.209878 0.065822 5.527388 21 1 0 0.141344 -0.044661 4.122752 22 8 0 -1.147779 -0.056935 2.097697 23 1 0 -0.925701 -0.523949 -0.421625 24 1 0 -0.110465 1.037573 -0.348518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510287 0.000000 3 C 2.602665 1.527065 0.000000 4 C 3.881965 2.517532 1.420445 0.000000 5 C 5.023989 3.788135 2.423572 1.364372 0.000000 6 C 5.297429 4.385087 2.859181 2.478017 1.482368 7 C 4.379893 3.850765 2.440937 2.851604 2.521013 8 C 2.954626 2.563464 1.430175 2.499845 2.892323 9 C 2.534092 2.972423 2.560228 3.880500 4.405617 10 C 1.535254 2.535016 2.896410 4.293820 5.158403 11 H 2.171284 2.846411 3.123416 4.382981 5.212737 12 H 2.166381 3.473219 3.953217 5.364207 6.207496 13 H 3.488504 3.961200 3.397964 4.598269 4.900325 14 H 2.839413 3.401309 3.093888 4.365741 4.861045 15 H 5.035701 4.750090 3.441768 3.939274 3.500705 16 H 5.931445 5.046095 3.555292 3.135601 2.096835 17 N 6.498246 5.612823 4.131619 3.638600 2.482073 18 O 7.403925 6.359632 4.904472 4.098214 2.792143 19 O 6.422972 5.697508 4.326755 4.081966 3.195582 20 H 5.996147 4.666221 3.424239 2.149170 1.089358 21 H 4.159263 2.658182 2.155007 1.087558 2.140072 22 O 2.404690 1.216447 2.365165 2.768579 4.132406 23 H 1.097482 2.124247 3.461725 4.608357 5.838150 24 H 1.103709 2.118599 3.101070 4.335147 5.429319 6 7 8 9 10 6 C 0.000000 7 C 1.484320 0.000000 8 C 2.537970 1.427509 0.000000 9 C 3.937004 2.571020 1.514229 0.000000 10 C 5.029286 3.847381 2.534089 1.535138 0.000000 11 H 5.110720 4.054182 2.856380 2.171350 1.099801 12 H 5.980964 4.693307 3.470022 2.161618 1.096935 13 H 4.152567 2.716014 2.142062 1.098438 2.177609 14 H 4.365268 2.993760 2.129811 1.101247 2.174105 15 H 2.207890 1.088930 2.194818 2.807455 4.236700 16 H 1.109095 2.108976 3.185940 4.480071 5.500332 17 N 1.565527 2.531672 3.745584 5.009977 6.273311 18 O 2.346615 3.613436 4.757589 6.112769 7.288026 19 O 2.338853 2.721460 3.807618 4.867949 6.225905 20 H 2.203461 3.498587 3.981360 5.494893 6.215390 21 H 3.476032 3.937448 3.460615 4.715201 4.866043 22 O 5.053932 4.803841 3.648397 4.188365 3.645676 23 H 6.232838 5.383394 3.959219 3.500770 2.196820 24 H 5.663351 4.699361 3.348213 2.822745 2.176629 11 12 13 14 15 11 H 0.000000 12 H 1.763417 0.000000 13 H 2.473717 2.526474 0.000000 14 H 3.079019 2.461336 1.764337 0.000000 15 H 4.449707 4.906638 2.560998 3.117679 0.000000 16 H 5.377424 6.447128 4.486549 5.070701 2.537667 17 N 6.502072 7.142664 5.182046 5.163966 2.826542 18 O 7.444084 8.211494 6.310034 6.314136 3.965060 19 O 6.644731 6.988501 5.091433 4.763284 2.862457 20 H 6.225309 7.275354 5.967672 5.928903 4.388107 21 H 4.921428 5.922432 5.513427 5.172957 5.025705 22 O 3.834111 4.511976 5.168226 4.570784 5.783656 23 H 2.506314 2.546552 4.343722 3.849328 6.046726 24 H 3.083423 2.481376 3.835941 2.683484 5.297635 16 17 18 19 20 16 H 0.000000 17 N 2.115411 0.000000 18 O 2.582325 1.211826 0.000000 19 O 3.114576 1.199784 2.124313 0.000000 20 H 2.540935 2.719180 2.529491 3.576012 0.000000 21 H 4.056203 4.509755 4.780830 4.955086 2.502807 22 O 5.695649 6.229150 6.804381 6.382726 4.801220 23 H 6.794985 7.497222 8.351156 7.479061 6.750588 24 H 6.437105 6.666709 7.610191 6.397978 6.391758 21 22 23 24 21 H 0.000000 22 O 2.400591 0.000000 23 H 4.692511 2.571848 0.000000 24 H 4.607265 2.873663 1.763038 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.342255 -0.108383 0.428799 2 6 0 2.313161 0.980042 0.235765 3 6 0 0.881433 0.561155 -0.090754 4 6 0 -0.079739 1.595191 -0.247541 5 6 0 -1.389514 1.304540 -0.495575 6 6 0 -1.841123 -0.097224 -0.664465 7 6 0 -0.828493 -1.151688 -0.407767 8 6 0 0.545138 -0.824785 -0.197875 9 6 0 1.603366 -1.894364 -0.027448 10 6 0 3.011672 -1.382583 -0.361223 11 1 0 3.091904 -1.184902 -1.440133 12 1 0 3.745922 -2.163057 -0.126697 13 1 0 1.348430 -2.756271 -0.658868 14 1 0 1.567313 -2.245534 1.015684 15 1 0 -1.144797 -2.187509 -0.520876 16 1 0 -2.188439 -0.204796 -1.712268 17 7 0 -3.147502 -0.316339 0.169943 18 8 0 -4.022301 0.496822 -0.035042 19 8 0 -2.986231 -0.863469 1.225463 20 1 0 -2.140260 2.085215 -0.612323 21 1 0 0.258178 2.623448 -0.141319 22 8 0 2.563239 2.165194 0.348100 23 1 0 4.324296 0.300459 0.158780 24 1 0 3.383376 -0.332450 1.508742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5072891 0.4250131 0.3557176 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 863.5604792025 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.52D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999924 0.012178 0.001152 -0.001766 Ang= 1.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004474 -0.000998 -0.003569 Ang= 0.67 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.076722822 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000430077 -0.000293997 -0.002238159 2 6 -0.006489327 -0.000325591 -0.003583479 3 6 0.006638281 0.000824347 0.001033740 4 6 -0.001073529 -0.000740127 0.000845774 5 6 0.000281059 0.000155171 0.005822732 6 6 0.005094629 -0.011270740 -0.014886621 7 6 -0.031172639 -0.013876488 -0.016162599 8 6 0.030554076 0.006515119 0.021391391 9 6 0.003272974 -0.000945403 0.000315175 10 6 -0.000212023 -0.000823332 -0.001407794 11 1 0.000263520 0.001623107 -0.000419952 12 1 0.000003478 -0.000717425 0.002298239 13 1 -0.001442031 0.001991092 0.000240597 14 1 -0.000089186 -0.001090511 -0.000204739 15 1 -0.002186959 0.003711711 -0.000887918 16 1 -0.001355522 -0.000302322 -0.001936065 17 7 -0.054936274 0.020683390 0.031064649 18 8 0.020726010 -0.024906908 0.014871325 19 8 0.024298437 0.018579033 -0.038405393 20 1 -0.000084445 0.001008835 -0.002175859 21 1 0.001006786 -0.000177558 -0.000911956 22 8 0.005017315 -0.000061969 0.002810551 23 1 0.001431902 0.001650001 0.001646021 24 1 0.000023392 -0.001209434 0.000880341 ------------------------------------------------------------------- Cartesian Forces: Max 0.054936274 RMS 0.012679065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041198203 RMS 0.006702699 Search for a local minimum. Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 6 7 4 ITU= 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79547. Iteration 1 RMS(Cart)= 0.04523589 RMS(Int)= 0.00346615 Iteration 2 RMS(Cart)= 0.00372880 RMS(Int)= 0.00040576 Iteration 3 RMS(Cart)= 0.00001419 RMS(Int)= 0.00040555 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85403 -0.00050 -0.00368 0.00000 -0.00368 2.85035 R2 2.90121 0.00019 0.00204 0.00000 0.00202 2.90323 R3 2.07394 -0.00251 -0.01214 0.00000 -0.01214 2.06180 R4 2.08571 -0.00141 -0.00800 0.00000 -0.00800 2.07770 R5 2.88573 -0.00063 -0.01978 0.00000 -0.01978 2.86596 R6 2.29875 -0.00287 0.00499 0.00000 0.00499 2.30374 R7 2.68425 -0.00118 0.01353 0.00000 0.01354 2.69779 R8 2.70264 -0.00277 -0.00143 0.00000 -0.00141 2.70123 R9 2.57829 -0.00451 -0.00484 0.00000 -0.00485 2.57344 R10 2.05519 -0.00129 -0.00876 0.00000 -0.00876 2.04643 R11 2.80127 -0.00222 0.01233 0.00000 0.01231 2.81358 R12 2.05859 -0.00216 -0.00865 0.00000 -0.00865 2.04994 R13 2.80496 -0.00442 -0.01640 0.00000 -0.01641 2.78855 R14 2.09589 -0.00090 -0.00766 0.00000 -0.00766 2.08822 R15 2.95842 0.00809 -0.02411 0.00000 -0.02411 2.93431 R16 2.69760 -0.04120 -0.13113 0.00000 -0.13112 2.56648 R17 2.05778 -0.00151 -0.00546 0.00000 -0.00546 2.05232 R18 2.86148 -0.00046 0.01181 0.00000 0.01182 2.87330 R19 2.90099 0.00025 0.00417 0.00000 0.00419 2.90518 R20 2.07575 -0.00219 -0.01241 0.00000 -0.01241 2.06333 R21 2.08106 -0.00098 -0.00710 0.00000 -0.00710 2.07396 R22 2.07832 -0.00167 -0.00911 0.00000 -0.00911 2.06921 R23 2.07291 -0.00236 -0.01269 0.00000 -0.01269 2.06022 R24 2.29002 0.01644 -0.00530 0.00000 -0.00530 2.28472 R25 2.26726 0.03738 0.07736 0.00000 0.07736 2.34463 A1 1.96670 -0.00030 -0.00148 0.00000 -0.00147 1.96522 A2 1.88578 -0.00064 -0.01571 0.00000 -0.01572 1.87006 A3 1.87209 -0.00013 -0.00607 0.00000 -0.00608 1.86601 A4 1.95547 0.00096 0.01659 0.00000 0.01661 1.97208 A5 1.92094 0.00024 0.00525 0.00000 0.00525 1.92619 A6 1.85775 -0.00018 0.00008 0.00000 0.00013 1.85787 A7 2.05838 -0.00018 0.00709 0.00000 0.00709 2.06547 A8 2.15346 0.00581 0.02294 0.00000 0.02294 2.17640 A9 2.07116 -0.00563 -0.02989 0.00000 -0.02989 2.04127 A10 2.04692 -0.00348 -0.01585 0.00000 -0.01586 2.03106 A11 2.09705 0.00039 0.00378 0.00000 0.00378 2.10083 A12 2.13894 0.00308 0.01159 0.00000 0.01162 2.15057 A13 2.11131 -0.00437 -0.01769 0.00000 -0.01770 2.09362 A14 2.05697 0.00175 -0.00921 0.00000 -0.00920 2.04776 A15 2.11466 0.00261 0.02681 0.00000 0.02681 2.14147 A16 2.11136 -0.00718 -0.02381 0.00000 -0.02383 2.08753 A17 2.12752 0.00346 0.01497 0.00000 0.01499 2.14250 A18 2.04373 0.00373 0.00830 0.00000 0.00832 2.05206 A19 2.03111 0.00380 0.01063 0.00000 0.01062 2.04173 A20 1.87000 -0.00062 -0.03410 0.00000 -0.03407 1.83592 A21 1.90271 -0.00234 0.00989 0.00000 0.00988 1.91259 A22 1.88401 -0.00194 -0.00684 0.00000 -0.00684 1.87717 A23 1.95809 -0.00063 -0.00376 0.00000 -0.00369 1.95440 A24 1.80148 0.00148 0.02350 0.00000 0.02346 1.82494 A25 2.11673 0.00370 0.02089 0.00000 0.02089 2.13762 A26 2.04837 0.00010 -0.01313 0.00000 -0.01311 2.03526 A27 2.10902 -0.00350 -0.00561 0.00000 -0.00559 2.10343 A28 2.04789 0.00108 0.00039 0.00000 0.00043 2.04832 A29 2.10801 0.00078 -0.00465 0.00000 -0.00465 2.10336 A30 2.12618 -0.00185 0.00370 0.00000 0.00369 2.12987 A31 1.96185 -0.00083 -0.00235 0.00000 -0.00235 1.95950 A32 1.90430 0.00043 -0.00387 0.00000 -0.00388 1.90042 A33 1.88491 0.00049 0.01105 0.00000 0.01105 1.89596 A34 1.92786 0.00040 0.00284 0.00000 0.00283 1.93068 A35 1.92015 0.00004 -0.00312 0.00000 -0.00311 1.91704 A36 1.86156 -0.00050 -0.00450 0.00000 -0.00450 1.85706 A37 1.94158 0.00006 -0.00025 0.00000 -0.00025 1.94133 A38 1.91763 0.00012 0.00255 0.00000 0.00255 1.92018 A39 1.91385 0.00013 -0.00251 0.00000 -0.00251 1.91134 A40 1.91786 -0.00017 -0.00176 0.00000 -0.00176 1.91610 A41 1.90750 0.00001 0.00223 0.00000 0.00223 1.90973 A42 1.86377 -0.00015 -0.00026 0.00000 -0.00026 1.86350 A43 2.00238 -0.00168 0.01502 0.00000 0.01772 2.02010 A44 2.00486 0.00078 -0.02036 0.00000 -0.01766 1.98720 A45 2.15538 0.01798 0.09042 0.00000 0.09322 2.24859 D1 0.48731 -0.00005 -0.00927 0.00000 -0.00927 0.47804 D2 -2.67540 -0.00018 0.00152 0.00000 0.00147 -2.67393 D3 2.65726 0.00051 -0.00050 0.00000 -0.00048 2.65678 D4 -0.50545 0.00039 0.01029 0.00000 0.01026 -0.49519 D5 -1.62942 -0.00007 -0.01080 0.00000 -0.01080 -1.64022 D6 1.49106 -0.00020 -0.00002 0.00000 -0.00006 1.49100 D7 -0.95491 -0.00004 0.00554 0.00000 0.00555 -0.94936 D8 1.17280 -0.00014 0.00489 0.00000 0.00490 1.17770 D9 -3.06701 -0.00018 0.00459 0.00000 0.00459 -3.06242 D10 -3.08602 0.00030 0.01492 0.00000 0.01490 -3.07111 D11 -0.95831 0.00020 0.01427 0.00000 0.01426 -0.94406 D12 1.08507 0.00016 0.01396 0.00000 0.01395 1.09901 D13 1.13378 -0.00024 0.00048 0.00000 0.00048 1.13426 D14 -3.02170 -0.00034 -0.00017 0.00000 -0.00017 -3.02187 D15 -0.97832 -0.00038 -0.00048 0.00000 -0.00047 -0.97880 D16 3.12382 -0.00015 -0.00489 0.00000 -0.00492 3.11890 D17 0.00646 -0.00004 0.01041 0.00000 0.01041 0.01687 D18 0.00232 -0.00016 -0.01537 0.00000 -0.01544 -0.01312 D19 -3.11504 -0.00005 -0.00007 0.00000 -0.00011 -3.11516 D20 -3.10294 0.00048 0.01530 0.00000 0.01536 -3.08759 D21 0.01519 0.00001 0.01163 0.00000 0.01165 0.02683 D22 0.01379 0.00032 -0.00064 0.00000 -0.00058 0.01321 D23 3.13192 -0.00015 -0.00430 0.00000 -0.00429 3.12763 D24 3.06330 0.00038 -0.01649 0.00000 -0.01647 3.04683 D25 -0.02876 0.00014 -0.00571 0.00000 -0.00571 -0.03446 D26 -0.05274 0.00060 0.00036 0.00000 0.00035 -0.05239 D27 3.13839 0.00035 0.01114 0.00000 0.01111 -3.13369 D28 -0.04413 -0.00066 0.01043 0.00000 0.01043 -0.03370 D29 3.13494 -0.00079 0.02439 0.00000 0.02436 -3.12389 D30 3.12170 -0.00016 0.01485 0.00000 0.01488 3.13658 D31 0.01759 -0.00029 0.02882 0.00000 0.02881 0.04639 D32 0.10878 -0.00013 -0.01977 0.00000 -0.01981 0.08898 D33 -2.00052 0.00036 0.00783 0.00000 0.00782 -1.99269 D34 2.34425 0.00004 -0.00685 0.00000 -0.00691 2.33733 D35 -3.06855 -0.00000 -0.03281 0.00000 -0.03283 -3.10138 D36 1.10533 0.00049 -0.00522 0.00000 -0.00520 1.10013 D37 -0.83309 0.00016 -0.01990 0.00000 -0.01994 -0.85303 D38 -0.14984 0.00030 0.01672 0.00000 0.01668 -0.13316 D39 3.13488 -0.00172 -0.00114 0.00000 -0.00116 3.13372 D40 1.95198 0.00055 -0.02563 0.00000 -0.02566 1.92631 D41 -1.04649 -0.00147 -0.04349 0.00000 -0.04351 -1.08999 D42 -2.35797 0.00087 -0.00339 0.00000 -0.00342 -2.36139 D43 0.92675 -0.00115 -0.02125 0.00000 -0.02126 0.90549 D44 0.90319 0.01733 0.17191 0.00000 0.17169 1.07488 D45 -1.75014 -0.01980 -0.09040 0.00000 -0.09017 -1.84031 D46 -3.10418 0.01999 0.19158 0.00000 0.19136 -2.91283 D47 0.52568 -0.01713 -0.07072 0.00000 -0.07050 0.45518 D48 -1.08044 0.01827 0.19520 0.00000 0.19498 -0.88546 D49 2.54942 -0.01885 -0.06710 0.00000 -0.06688 2.48254 D50 0.12292 -0.00122 -0.00936 0.00000 -0.00936 0.11356 D51 -3.06876 -0.00089 -0.02059 0.00000 -0.02055 -3.08931 D52 3.11643 0.00119 0.00871 0.00000 0.00867 3.12510 D53 -0.07525 0.00151 -0.00252 0.00000 -0.00252 -0.07777 D54 -0.44316 -0.00006 0.00075 0.00000 0.00074 -0.44241 D55 -2.58789 -0.00032 0.00147 0.00000 0.00148 -2.58641 D56 1.67828 -0.00021 0.00290 0.00000 0.00291 1.68119 D57 2.75023 -0.00040 0.01216 0.00000 0.01212 2.76235 D58 0.60549 -0.00066 0.01289 0.00000 0.01286 0.61836 D59 -1.41152 -0.00056 0.01431 0.00000 0.01429 -1.39723 D60 0.92882 -0.00011 -0.00083 0.00000 -0.00082 0.92800 D61 -1.19875 -0.00019 -0.00268 0.00000 -0.00268 -1.20143 D62 3.04465 0.00009 -0.00265 0.00000 -0.00264 3.04201 D63 3.06026 0.00015 -0.00542 0.00000 -0.00542 3.05484 D64 0.93268 0.00008 -0.00727 0.00000 -0.00727 0.92541 D65 -1.10710 0.00035 -0.00724 0.00000 -0.00724 -1.11434 D66 -1.17239 -0.00020 -0.01113 0.00000 -0.01113 -1.18351 D67 2.98323 -0.00027 -0.01298 0.00000 -0.01298 2.97024 D68 0.94344 0.00000 -0.01294 0.00000 -0.01295 0.93049 Item Value Threshold Converged? Maximum Force 0.041198 0.000450 NO RMS Force 0.006703 0.000300 NO Maximum Displacement 0.279548 0.001800 NO RMS Displacement 0.046194 0.001200 NO Predicted change in Energy=-8.222234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012384 -0.015889 -0.027102 2 6 0 -0.084064 -0.043003 1.479290 3 6 0 1.214619 -0.024959 2.262342 4 6 0 1.097244 -0.022728 3.685116 5 6 0 2.214639 0.056753 4.459470 6 6 0 3.555641 0.097348 3.813840 7 6 0 3.587417 0.164623 2.340082 8 6 0 2.469113 0.037527 1.579989 9 6 0 2.522044 0.041666 0.060434 10 6 0 1.288937 -0.628261 -0.567343 11 1 0 1.308803 -1.704328 -0.365692 12 1 0 1.324537 -0.510497 -1.650599 13 1 0 3.437463 -0.458114 -0.262685 14 1 0 2.597755 1.080649 -0.284921 15 1 0 4.568528 0.201612 1.875823 16 1 0 4.050737 -0.843465 4.115276 17 7 0 4.413260 1.215927 4.465273 18 8 0 4.638935 1.084383 5.645740 19 8 0 4.543975 2.225449 3.755928 20 1 0 2.179421 0.045858 5.543624 21 1 0 0.098303 -0.059785 4.101608 22 8 0 -1.118098 -0.068349 2.124504 23 1 0 -0.906526 -0.517187 -0.400751 24 1 0 -0.095279 1.037090 -0.332395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508341 0.000000 3 C 2.597532 1.516599 0.000000 4 C 3.874518 2.502313 1.427609 0.000000 5 C 5.009415 3.765031 2.415385 1.361804 0.000000 6 C 5.243707 4.326347 2.811137 2.464691 1.488883 7 C 4.312159 3.776751 2.381629 2.836402 2.527441 8 C 2.956928 2.556431 1.429429 2.513407 2.890767 9 C 2.536592 2.968521 2.561679 3.895192 4.409789 10 C 1.536325 2.533055 2.894239 4.299631 5.157036 11 H 2.170484 2.846759 3.120210 4.391080 5.215758 12 H 2.160494 3.463945 3.944482 5.362783 6.200564 13 H 3.486044 3.950689 3.391817 4.609915 4.905011 14 H 2.842831 3.401056 3.102255 4.385222 4.868715 15 H 4.965197 4.675862 3.383702 3.920928 3.498143 16 H 5.861154 4.968474 3.485237 3.095442 2.073672 17 N 6.425351 5.543187 4.077255 3.624758 2.485488 18 O 7.417985 6.398204 4.940036 4.196821 2.887987 19 O 6.332086 5.634509 4.287161 4.115734 3.259451 20 H 5.986720 4.652964 3.420916 2.151711 1.084781 21 H 4.130427 2.628705 2.151807 1.082923 2.149541 22 O 2.419663 1.219086 2.337189 2.710228 4.071222 23 H 1.091057 2.106146 3.440002 4.577543 5.804553 24 H 1.099473 2.109249 3.094583 4.322698 5.409136 6 7 8 9 10 6 C 0.000000 7 C 1.475635 0.000000 8 C 2.484797 1.358123 0.000000 9 C 3.893518 2.519313 1.520482 0.000000 10 C 4.985903 3.790093 2.539119 1.537355 0.000000 11 H 5.075707 4.000784 2.857630 2.168417 1.094978 12 H 5.933582 4.637020 3.470891 2.160217 1.090219 13 H 4.115892 2.680426 2.139815 1.091869 2.176679 14 H 4.322531 2.951132 2.140687 1.097491 2.170977 15 H 2.189229 1.086040 2.126496 2.740314 4.172945 16 H 1.105040 2.093375 3.115343 4.422907 5.440660 17 N 1.552769 2.510716 3.673309 4.935402 6.204003 18 O 2.345979 3.588736 4.725925 6.063344 7.263473 19 O 2.347120 2.677055 3.718436 4.744870 6.117974 20 H 2.211060 3.501320 3.974216 5.493886 6.212191 21 H 3.472850 3.915004 3.462481 4.713375 4.851791 22 O 4.972439 4.716209 3.629848 4.186063 3.654225 23 H 6.168580 5.307783 3.952971 3.504298 2.204574 24 H 5.603891 4.633097 3.351484 2.827642 2.178221 11 12 13 14 15 11 H 0.000000 12 H 1.753986 0.000000 13 H 2.468775 2.528538 0.000000 14 H 3.069856 2.453142 1.753111 0.000000 15 H 4.391219 4.844195 2.507541 3.053763 0.000000 16 H 5.323378 6.386576 4.437470 5.017480 2.524964 17 N 6.442341 7.065737 5.109617 5.087112 2.785354 18 O 7.416468 8.171012 6.223529 6.272095 3.872534 19 O 6.549598 6.861538 4.957331 4.628909 2.762483 20 H 6.224238 7.266168 5.962372 5.934453 4.380052 21 H 4.911883 5.898701 5.509602 5.175856 5.000536 22 O 3.842832 4.518115 5.157880 4.575269 5.698459 23 H 2.513606 2.557305 4.346584 3.853113 5.972913 24 H 3.080248 2.479630 3.836764 2.693804 5.227365 16 17 18 19 20 16 H 0.000000 17 N 2.120145 0.000000 18 O 2.530789 1.209022 0.000000 19 O 3.129001 1.240723 2.209625 0.000000 20 H 2.516525 2.742615 2.671735 3.679347 0.000000 21 H 4.029401 4.514260 4.930599 5.010568 2.534092 22 O 5.592927 6.142026 6.846263 6.323142 4.751532 23 H 6.713823 7.414985 8.359260 7.382953 6.721286 24 H 6.364567 6.586086 7.625819 6.296765 6.378433 21 22 23 24 21 H 0.000000 22 O 2.321345 0.000000 23 H 4.635746 2.573545 0.000000 24 H 4.571760 2.881755 1.754587 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.320516 -0.150535 0.421701 2 6 0 2.306186 0.952012 0.246729 3 6 0 0.878310 0.569567 -0.092357 4 6 0 -0.052709 1.644246 -0.220174 5 6 0 -1.366886 1.380434 -0.460698 6 6 0 -1.814890 -0.029131 -0.631547 7 6 0 -0.805980 -1.083514 -0.412744 8 6 0 0.509319 -0.805517 -0.219853 9 6 0 1.550650 -1.902118 -0.061857 10 6 0 2.970025 -1.408969 -0.386876 11 1 0 3.053864 -1.201250 -1.458697 12 1 0 3.688171 -2.197876 -0.162218 13 1 0 1.279130 -2.742499 -0.703898 14 1 0 1.513081 -2.275325 0.969546 15 1 0 -1.141121 -2.109697 -0.531538 16 1 0 -2.149818 -0.101192 -1.682139 17 7 0 -3.100048 -0.271855 0.205440 18 8 0 -4.058792 0.399404 -0.097804 19 8 0 -2.909690 -0.935633 1.236243 20 1 0 -2.109773 2.161609 -0.581674 21 1 0 0.328249 2.649881 -0.092530 22 8 0 2.545791 2.141126 0.368251 23 1 0 4.295347 0.265044 0.162080 24 1 0 3.357482 -0.383736 1.495523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4980323 0.4321294 0.3602530 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 866.0459172298 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.01D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002399 0.000304 -0.000419 Ang= 0.28 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999951 -0.009778 -0.000849 0.001342 Ang= -1.14 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.089488330 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001015501 0.000055089 0.002287094 2 6 -0.008028619 -0.002250340 0.001456564 3 6 0.003415978 0.002647649 0.007342966 4 6 0.001479279 -0.000639951 -0.007391970 5 6 0.004502152 0.000952040 -0.001651220 6 6 -0.003195660 -0.007352536 -0.001961801 7 6 0.013022354 -0.006887935 0.007087413 8 6 -0.011480624 0.002948311 -0.009604600 9 6 -0.002787847 -0.002188691 0.001978850 10 6 0.000102435 0.001515966 0.002124586 11 1 -0.000125238 -0.001374045 0.000280550 12 1 0.000190670 -0.000184110 -0.002038331 13 1 0.001718761 -0.000592528 -0.001025042 14 1 -0.000217881 0.001269270 0.000505661 15 1 0.000793643 0.003945123 -0.000533188 16 1 0.002769336 -0.000666407 -0.000224633 17 7 -0.021913586 0.032145798 -0.008338730 18 8 0.009982690 -0.002842734 0.000322275 19 8 0.008708389 -0.022460935 0.012989997 20 1 -0.000311423 0.001838884 0.001292579 21 1 -0.000934504 -0.000755105 0.001461944 22 8 0.002263639 0.000471728 -0.003949403 23 1 -0.001145693 -0.000783485 -0.001803892 24 1 0.000176251 0.001188947 -0.000607667 ------------------------------------------------------------------- Cartesian Forces: Max 0.032145798 RMS 0.006807738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024784470 RMS 0.003263659 Search for a local minimum. Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 6 7 4 8 ITU= 0 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00231 0.00471 0.00664 0.00747 Eigenvalues --- 0.01120 0.01255 0.01532 0.01625 0.02028 Eigenvalues --- 0.02618 0.02814 0.03365 0.03505 0.03783 Eigenvalues --- 0.04419 0.05023 0.05573 0.05830 0.05991 Eigenvalues --- 0.06634 0.07229 0.08014 0.08125 0.09429 Eigenvalues --- 0.09520 0.10649 0.12237 0.15551 0.15854 Eigenvalues --- 0.15979 0.17417 0.19047 0.20407 0.20674 Eigenvalues --- 0.22156 0.22515 0.23578 0.24461 0.24974 Eigenvalues --- 0.25146 0.27408 0.28202 0.28444 0.28918 Eigenvalues --- 0.29565 0.31221 0.31435 0.31879 0.31904 Eigenvalues --- 0.31954 0.31995 0.32010 0.32037 0.32163 Eigenvalues --- 0.33158 0.33240 0.34614 0.47529 0.48735 Eigenvalues --- 0.51432 0.57032 0.57728 0.77888 0.92475 Eigenvalues --- 0.99685 RFO step: Lambda=-7.97337278D-03 EMin= 2.08186498D-03 Quartic linear search produced a step of -0.00694. Iteration 1 RMS(Cart)= 0.04220353 RMS(Int)= 0.00367298 Iteration 2 RMS(Cart)= 0.00343320 RMS(Int)= 0.00111745 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00111743 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85035 0.00001 -0.00001 0.00049 0.00048 2.85083 R2 2.90323 -0.00030 0.00000 -0.00176 -0.00175 2.90148 R3 2.06180 0.00192 -0.00002 0.00636 0.00633 2.06813 R4 2.07770 0.00129 -0.00001 0.00439 0.00438 2.08208 R5 2.86596 0.00649 -0.00004 0.02461 0.02457 2.89053 R6 2.30374 -0.00402 0.00001 -0.00638 -0.00637 2.29737 R7 2.69779 -0.00454 0.00002 -0.00983 -0.00984 2.68795 R8 2.70123 0.00075 -0.00000 0.00393 0.00390 2.70513 R9 2.57344 0.00210 -0.00001 0.00260 0.00259 2.57603 R10 2.04643 0.00145 -0.00002 0.00501 0.00500 2.05142 R11 2.81358 -0.00336 0.00002 -0.01450 -0.01445 2.79913 R12 2.04994 0.00128 -0.00002 0.00453 0.00451 2.05445 R13 2.78855 0.00088 -0.00003 0.00153 0.00152 2.79007 R14 2.08822 0.00175 -0.00001 0.00450 0.00448 2.09271 R15 2.93431 0.00524 -0.00004 0.03473 0.03469 2.96899 R16 2.56648 0.01461 -0.00023 0.04286 0.04263 2.60911 R17 2.05232 0.00108 -0.00001 0.00273 0.00272 2.05504 R18 2.87330 -0.00175 0.00002 -0.00937 -0.00935 2.86394 R19 2.90518 -0.00050 0.00001 -0.00377 -0.00376 2.90142 R20 2.06333 0.00202 -0.00002 0.00658 0.00656 2.06989 R21 2.07396 0.00103 -0.00001 0.00418 0.00417 2.07813 R22 2.06921 0.00140 -0.00002 0.00468 0.00467 2.07388 R23 2.06022 0.00201 -0.00002 0.00673 0.00671 2.06692 R24 2.28472 0.00249 -0.00001 0.00750 0.00749 2.29221 R25 2.34463 -0.02478 0.00014 -0.03902 -0.03888 2.30575 A1 1.96522 0.00048 -0.00000 0.00056 0.00055 1.96577 A2 1.87006 0.00064 -0.00003 0.01000 0.00998 1.88004 A3 1.86601 0.00002 -0.00001 0.00131 0.00131 1.86732 A4 1.97208 -0.00083 0.00003 -0.00641 -0.00640 1.96568 A5 1.92619 -0.00036 0.00001 -0.00335 -0.00334 1.92285 A6 1.85787 0.00009 -0.00000 -0.00158 -0.00162 1.85625 A7 2.06547 -0.00138 0.00001 -0.00772 -0.00773 2.05775 A8 2.17640 -0.00179 0.00004 -0.00474 -0.00470 2.17170 A9 2.04127 0.00317 -0.00005 0.01241 0.01236 2.05363 A10 2.03106 0.00120 -0.00003 0.00365 0.00367 2.03474 A11 2.10083 -0.00044 0.00001 -0.00213 -0.00209 2.09875 A12 2.15057 -0.00075 0.00002 -0.00144 -0.00151 2.14906 A13 2.09362 0.00219 -0.00003 0.00418 0.00407 2.09769 A14 2.04776 -0.00012 -0.00002 0.00574 0.00575 2.05351 A15 2.14147 -0.00207 0.00005 -0.01010 -0.01002 2.13145 A16 2.08753 0.00192 -0.00004 0.00560 0.00555 2.09308 A17 2.14250 -0.00115 0.00003 -0.00497 -0.00493 2.13757 A18 2.05206 -0.00077 0.00001 -0.00043 -0.00042 2.05163 A19 2.04173 -0.00026 0.00002 0.00494 0.00487 2.04661 A20 1.83592 0.00144 -0.00006 0.01444 0.01429 1.85021 A21 1.91259 -0.00153 0.00002 -0.00382 -0.00399 1.90860 A22 1.87717 -0.00023 -0.00001 -0.00200 -0.00205 1.87512 A23 1.95440 0.00171 -0.00001 0.01655 0.01662 1.97102 A24 1.82494 -0.00124 0.00004 -0.03542 -0.03530 1.78964 A25 2.13762 -0.00244 0.00004 -0.01113 -0.01120 2.12642 A26 2.03526 0.00134 -0.00002 0.01095 0.01086 2.04611 A27 2.10343 0.00131 -0.00001 0.00290 0.00280 2.10623 A28 2.04832 -0.00066 0.00000 -0.00031 -0.00043 2.04788 A29 2.10336 -0.00013 -0.00001 0.00127 0.00121 2.10457 A30 2.12987 0.00081 0.00001 0.00022 0.00019 2.13006 A31 1.95950 0.00118 -0.00000 0.00140 0.00140 1.96091 A32 1.90042 -0.00016 -0.00001 0.00442 0.00441 1.90483 A33 1.89596 -0.00085 0.00002 -0.00688 -0.00687 1.88909 A34 1.93068 -0.00046 0.00001 0.00021 0.00020 1.93089 A35 1.91704 0.00003 -0.00001 0.00145 0.00144 1.91848 A36 1.85706 0.00019 -0.00001 -0.00083 -0.00083 1.85623 A37 1.94133 0.00049 -0.00000 0.00111 0.00111 1.94244 A38 1.92018 -0.00005 0.00000 0.00068 0.00067 1.92085 A39 1.91134 -0.00022 -0.00000 0.00133 0.00133 1.91268 A40 1.91610 0.00004 -0.00000 0.00256 0.00256 1.91866 A41 1.90973 -0.00026 0.00000 -0.00325 -0.00325 1.90648 A42 1.86350 -0.00002 -0.00000 -0.00261 -0.00261 1.86089 A43 2.02010 0.00209 0.00001 -0.00075 -0.00831 2.01179 A44 1.98720 0.00621 -0.00006 0.04765 0.04002 2.02722 A45 2.24859 -0.00446 0.00014 0.00272 -0.00471 2.24389 D1 0.47804 0.00027 -0.00002 0.00722 0.00718 0.48522 D2 -2.67393 -0.00017 0.00000 0.00122 0.00124 -2.67269 D3 2.65678 -0.00000 -0.00000 0.00666 0.00664 2.66342 D4 -0.49519 -0.00044 0.00002 0.00066 0.00069 -0.49449 D5 -1.64022 0.00041 -0.00002 0.01015 0.01012 -1.63010 D6 1.49100 -0.00003 0.00000 0.00415 0.00417 1.49517 D7 -0.94936 -0.00012 0.00001 -0.00868 -0.00868 -0.95804 D8 1.17770 0.00023 0.00001 -0.00423 -0.00423 1.17347 D9 -3.06242 0.00004 0.00001 -0.00622 -0.00622 -3.06864 D10 -3.07111 -0.00071 0.00003 -0.01750 -0.01746 -3.08857 D11 -0.94406 -0.00036 0.00003 -0.01305 -0.01301 -0.95707 D12 1.09901 -0.00055 0.00002 -0.01504 -0.01500 1.08401 D13 1.13426 -0.00003 0.00000 -0.00894 -0.00895 1.12531 D14 -3.02187 0.00032 -0.00000 -0.00449 -0.00450 -3.02637 D15 -0.97880 0.00014 -0.00000 -0.00648 -0.00649 -0.98529 D16 3.11890 -0.00019 -0.00001 -0.00414 -0.00416 3.11474 D17 0.01687 -0.00059 0.00002 -0.00637 -0.00633 0.01053 D18 -0.01312 0.00025 -0.00003 0.00149 0.00147 -0.01165 D19 -3.11516 -0.00016 0.00000 -0.00075 -0.00070 -3.11586 D20 -3.08759 -0.00025 0.00003 0.00168 0.00172 -3.08587 D21 0.02683 -0.00023 0.00002 -0.00548 -0.00556 0.02127 D22 0.01321 0.00017 -0.00000 0.00398 0.00395 0.01716 D23 3.12763 0.00020 -0.00001 -0.00318 -0.00333 3.12430 D24 3.04683 0.00084 -0.00003 0.02515 0.02512 3.07195 D25 -0.03446 0.00033 -0.00001 0.00350 0.00347 -0.03099 D26 -0.05239 0.00036 0.00000 0.02265 0.02268 -0.02972 D27 -3.13369 -0.00015 0.00002 0.00099 0.00103 -3.13266 D28 -0.03370 -0.00058 0.00002 -0.02054 -0.02068 -0.05438 D29 -3.12389 -0.00062 0.00004 -0.02524 -0.02535 3.13395 D30 3.13658 -0.00064 0.00003 -0.01325 -0.01334 3.12324 D31 0.04639 -0.00068 0.00005 -0.01795 -0.01801 0.02839 D32 0.08898 0.00061 -0.00003 0.01228 0.01215 0.10113 D33 -1.99269 -0.00000 0.00001 0.00125 0.00111 -1.99159 D34 2.33733 0.00138 -0.00001 0.03644 0.03636 2.37369 D35 -3.10138 0.00064 -0.00006 0.01659 0.01645 -3.08493 D36 1.10013 0.00002 -0.00001 0.00556 0.00540 1.10553 D37 -0.85303 0.00140 -0.00004 0.04075 0.04066 -0.81237 D38 -0.13316 0.00021 0.00003 0.01640 0.01643 -0.11674 D39 3.13372 -0.00185 -0.00000 -0.00856 -0.00856 3.12516 D40 1.92631 0.00173 -0.00005 0.03659 0.03645 1.96277 D41 -1.08999 -0.00033 -0.00008 0.01163 0.01147 -1.07852 D42 -2.36139 0.00101 -0.00001 0.00163 0.00152 -2.35987 D43 0.90549 -0.00105 -0.00004 -0.02333 -0.02346 0.88203 D44 1.07488 0.00721 0.00031 0.01349 0.01392 1.08880 D45 -1.84031 -0.00780 -0.00016 -0.18874 -0.18891 -2.02922 D46 -2.91283 0.00697 0.00034 0.03074 0.03122 -2.88160 D47 0.45518 -0.00804 -0.00013 -0.17150 -0.17160 0.28357 D48 -0.88546 0.00682 0.00035 0.01600 0.01627 -0.86918 D49 2.48254 -0.00819 -0.00012 -0.18624 -0.18655 2.29599 D50 0.11356 -0.00054 -0.00002 -0.03246 -0.03244 0.08111 D51 -3.08931 -0.00006 -0.00004 -0.01041 -0.01043 -3.09974 D52 3.12510 0.00159 0.00002 -0.00604 -0.00610 3.11900 D53 -0.07777 0.00208 -0.00000 0.01600 0.01592 -0.06185 D54 -0.44241 0.00008 0.00000 -0.00221 -0.00219 -0.44460 D55 -2.58641 -0.00001 0.00000 -0.00654 -0.00654 -2.59295 D56 1.68119 0.00031 0.00001 -0.00422 -0.00420 1.67699 D57 2.76235 -0.00040 0.00002 -0.02488 -0.02485 2.73750 D58 0.61836 -0.00050 0.00002 -0.02921 -0.02920 0.58916 D59 -1.39723 -0.00018 0.00003 -0.02689 -0.02686 -1.42410 D60 0.92800 0.00020 -0.00000 0.00592 0.00591 0.93391 D61 -1.20143 -0.00010 -0.00000 0.00258 0.00256 -1.19886 D62 3.04201 0.00007 -0.00000 0.00615 0.00613 3.04814 D63 3.05484 0.00049 -0.00001 0.01273 0.01272 3.06756 D64 0.92541 0.00020 -0.00001 0.00938 0.00937 0.93478 D65 -1.11434 0.00036 -0.00001 0.01295 0.01294 -1.10140 D66 -1.18351 0.00047 -0.00002 0.01272 0.01270 -1.17081 D67 2.97024 0.00017 -0.00002 0.00938 0.00935 2.97960 D68 0.93049 0.00034 -0.00002 0.01295 0.01292 0.94342 Item Value Threshold Converged? Maximum Force 0.024784 0.000450 NO RMS Force 0.003264 0.000300 NO Maximum Displacement 0.396709 0.001800 NO RMS Displacement 0.042410 0.001200 NO Predicted change in Energy=-4.499714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027383 -0.035209 -0.036098 2 6 0 -0.109021 -0.066961 1.469953 3 6 0 1.200843 -0.025890 2.258783 4 6 0 1.090024 -0.023049 3.676861 5 6 0 2.207128 0.078067 4.451519 6 6 0 3.545203 0.115700 3.817327 7 6 0 3.593379 0.172349 2.342760 8 6 0 2.454192 0.053512 1.571775 9 6 0 2.504349 0.057567 0.057077 10 6 0 1.283375 -0.630978 -0.569402 11 1 0 1.316790 -1.709001 -0.366568 12 1 0 1.323039 -0.515759 -1.656362 13 1 0 3.430870 -0.424593 -0.272850 14 1 0 2.560833 1.101967 -0.282592 15 1 0 4.575694 0.215838 1.878238 16 1 0 4.057942 -0.814526 4.130601 17 7 0 4.414500 1.231338 4.501511 18 8 0 4.637534 1.062816 5.681845 19 8 0 4.753904 2.161481 3.788489 20 1 0 2.164980 0.090895 5.537796 21 1 0 0.093364 -0.070389 4.104509 22 8 0 -1.147151 -0.106717 2.101355 23 1 0 -0.912283 -0.545823 -0.428469 24 1 0 -0.117086 1.019686 -0.341208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508596 0.000000 3 C 2.602903 1.529603 0.000000 4 C 3.877475 2.511987 1.422404 0.000000 5 C 5.014438 3.778270 2.414852 1.363174 0.000000 6 C 5.256903 4.347055 2.818711 2.463106 1.481236 7 C 4.337277 3.811408 2.402203 2.843377 2.525361 8 C 2.958267 2.568063 1.431491 2.509622 2.890428 9 C 2.535145 2.973454 2.560000 3.887113 4.404530 10 C 1.535396 2.532953 2.893367 4.293916 5.154194 11 H 2.172002 2.846408 3.120700 4.386704 5.215389 12 H 2.163290 3.467861 3.947564 5.361000 6.200037 13 H 3.488149 3.961829 3.397226 4.608797 4.906106 14 H 2.837743 3.400871 3.095192 4.371064 4.856469 15 H 4.991595 4.710969 3.404829 3.929632 3.500123 16 H 5.887155 5.000148 3.505519 3.104973 2.079717 17 N 6.474903 5.598051 4.115585 3.647695 2.490988 18 O 7.460696 6.445636 4.971265 4.217095 2.896602 19 O 6.504892 5.830061 4.443966 4.267160 3.356530 20 H 5.990881 4.662977 3.419814 2.152114 1.087170 21 H 4.142517 2.642321 2.152951 1.085567 2.147197 22 O 2.414063 1.215715 2.354654 2.737548 4.099830 23 H 1.094408 2.116257 3.457883 4.597419 5.825311 24 H 1.101790 2.112148 3.096792 4.323110 5.409145 6 7 8 9 10 6 C 0.000000 7 C 1.476441 0.000000 8 C 2.497334 1.380684 0.000000 9 C 3.902081 2.534464 1.515533 0.000000 10 C 4.991672 3.802913 2.534557 1.535366 0.000000 11 H 5.079403 4.007842 2.856100 2.170376 1.097448 12 H 5.941214 4.649830 3.467628 2.158720 1.093769 13 H 4.127292 2.687781 2.141290 1.095340 2.177676 14 H 4.330247 2.970322 2.132910 1.099698 2.171924 15 H 2.198182 1.087481 2.149660 2.762633 4.188962 16 H 1.107412 2.094305 3.142148 4.446098 5.460947 17 N 1.571124 2.540847 3.716643 4.977892 6.243903 18 O 2.359373 3.610080 4.762179 6.099100 7.293655 19 O 2.376343 2.719117 3.827013 4.838428 6.231662 20 H 2.205821 3.500745 3.976728 5.491317 6.212584 21 H 3.468760 3.925913 3.464622 4.712847 4.855495 22 O 5.001221 4.754869 3.643597 4.188020 3.649007 23 H 6.191412 5.338209 3.961481 3.503314 2.201824 24 H 5.614531 4.657168 3.347307 2.820678 2.176708 11 12 13 14 15 11 H 0.000000 12 H 1.757110 0.000000 13 H 2.475443 2.522968 0.000000 14 H 3.075099 2.456911 1.757113 0.000000 15 H 4.400524 4.858847 2.519514 3.084489 0.000000 16 H 5.342146 6.407644 4.464935 5.038904 2.530386 17 N 6.476078 7.108367 5.148219 5.132296 2.817585 18 O 7.435967 8.205307 6.255143 6.315752 3.897259 19 O 6.637686 6.970284 4.993263 4.744031 2.732462 20 H 6.230615 7.268618 5.969239 5.920801 4.384008 21 H 4.916538 5.907461 5.515947 5.168121 5.012932 22 O 3.837833 4.515484 5.166833 4.570914 5.736268 23 H 2.515071 2.550547 4.347630 3.846950 6.001576 24 H 3.082593 2.482173 3.831267 2.679823 5.253027 16 17 18 19 20 16 H 0.000000 17 N 2.109565 0.000000 18 O 2.503337 1.212984 0.000000 19 O 3.075389 1.220149 2.192123 0.000000 20 H 2.526518 2.726690 2.660621 3.748324 0.000000 21 H 4.033894 4.530378 4.941824 5.177041 2.524266 22 O 5.631325 6.203475 6.902919 6.543210 4.776860 23 H 6.749848 7.472458 8.409764 7.564252 6.743240 24 H 6.386882 6.635661 7.673684 6.487267 6.374415 21 22 23 24 21 H 0.000000 22 O 2.356442 0.000000 23 H 4.667467 2.578369 0.000000 24 H 4.582243 2.880266 1.758059 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.345560 -0.176855 0.410877 2 6 0 2.349441 0.943676 0.243493 3 6 0 0.901059 0.571682 -0.078215 4 6 0 -0.021245 1.648038 -0.196739 5 6 0 -1.342848 1.397146 -0.417333 6 6 0 -1.809512 0.003640 -0.602873 7 6 0 -0.818467 -1.073152 -0.407349 8 6 0 0.519427 -0.802650 -0.199609 9 6 0 1.549071 -1.904800 -0.051494 10 6 0 2.967797 -1.428368 -0.394388 11 1 0 3.043246 -1.221156 -1.469451 12 1 0 3.679136 -2.231036 -0.179792 13 1 0 1.262606 -2.751341 -0.684801 14 1 0 1.516553 -2.269026 0.985626 15 1 0 -1.165337 -2.096712 -0.528260 16 1 0 -2.168460 -0.061586 -1.648465 17 7 0 -3.126520 -0.218934 0.224401 18 8 0 -4.069047 0.468508 -0.107859 19 8 0 -3.062300 -1.036281 1.128050 20 1 0 -2.080603 2.190636 -0.506944 21 1 0 0.362088 2.656071 -0.072721 22 8 0 2.615911 2.123800 0.362930 23 1 0 4.333030 0.212804 0.144797 24 1 0 3.385170 -0.414480 1.486008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5045069 0.4238098 0.3521206 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 862.5965835602 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.11D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999964 -0.006856 0.001829 0.004683 Ang= -0.97 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) = -667.093888047 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141397 0.000169579 -0.000083860 2 6 -0.002688805 -0.001305136 0.000003865 3 6 0.001335523 0.002327066 0.002450200 4 6 -0.001345191 -0.000206841 -0.003628641 5 6 0.002287078 -0.000630430 0.000804347 6 6 -0.004276325 -0.002914207 -0.001516560 7 6 -0.004569821 -0.005096292 -0.002436400 8 6 0.004218444 0.002290433 0.003959622 9 6 0.000294751 -0.001219099 0.000432686 10 6 0.000050758 0.000072925 -0.000786150 11 1 0.000023968 0.000208845 0.000213065 12 1 -0.000134930 -0.000387229 0.000197672 13 1 -0.000067852 0.000520029 -0.000166430 14 1 -0.000346109 -0.000039834 0.000150059 15 1 -0.000524494 0.002992569 -0.000055720 16 1 0.001573663 0.000701017 -0.000477208 17 7 0.005310970 0.009082841 0.000657858 18 8 -0.002153476 -0.001271478 -0.001296112 19 8 -0.001449490 -0.006645930 0.001871991 20 1 -0.000084435 0.001379181 -0.000331329 21 1 0.000239131 -0.000381469 0.000071181 22 8 0.001701593 0.000135426 -0.000137281 23 1 0.000300787 0.000280485 0.000021882 24 1 0.000162866 -0.000062451 0.000081264 ------------------------------------------------------------------- Cartesian Forces: Max 0.009082841 RMS 0.002216875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006563294 RMS 0.001002558 Search for a local minimum. Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 4 8 9 DE= -4.40D-03 DEPred=-4.50D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 3.5676D-01 1.0656D+00 Trust test= 9.78D-01 RLast= 3.55D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00233 0.00467 0.00665 0.00749 Eigenvalues --- 0.01123 0.01243 0.01524 0.01618 0.02020 Eigenvalues --- 0.02617 0.02812 0.03369 0.03501 0.03688 Eigenvalues --- 0.04411 0.05019 0.05516 0.05592 0.05992 Eigenvalues --- 0.06801 0.07740 0.08022 0.08144 0.09448 Eigenvalues --- 0.09503 0.10651 0.12250 0.15588 0.15898 Eigenvalues --- 0.15984 0.17414 0.18985 0.20400 0.20770 Eigenvalues --- 0.21620 0.22494 0.24088 0.24534 0.24946 Eigenvalues --- 0.25284 0.27344 0.28068 0.28442 0.28906 Eigenvalues --- 0.29539 0.31239 0.31428 0.31875 0.31897 Eigenvalues --- 0.31946 0.31992 0.32010 0.32037 0.32157 Eigenvalues --- 0.33156 0.33242 0.34604 0.44815 0.48499 Eigenvalues --- 0.51462 0.56137 0.57672 0.75828 0.90761 Eigenvalues --- 0.99487 RFO step: Lambda=-2.81079334D-03 EMin= 2.07834921D-03 Quartic linear search produced a step of 0.13111. Iteration 1 RMS(Cart)= 0.05621284 RMS(Int)= 0.00827345 Iteration 2 RMS(Cart)= 0.00727880 RMS(Int)= 0.00155730 Iteration 3 RMS(Cart)= 0.00009236 RMS(Int)= 0.00155326 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00155326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85083 0.00002 0.00006 -0.00036 -0.00053 2.85030 R2 2.90148 -0.00009 -0.00023 -0.00055 -0.00096 2.90051 R3 2.06813 -0.00038 0.00083 -0.00066 0.00017 2.06830 R4 2.08208 -0.00010 0.00057 0.00009 0.00066 2.08275 R5 2.89053 0.00053 0.00322 0.00717 0.01041 2.90094 R6 2.29737 -0.00153 -0.00084 -0.00287 -0.00370 2.29367 R7 2.68795 -0.00301 -0.00129 -0.00668 -0.00924 2.67871 R8 2.70513 -0.00073 0.00051 0.00051 0.00118 2.70631 R9 2.57603 0.00085 0.00034 0.00323 0.00230 2.57833 R10 2.05142 -0.00017 0.00065 -0.00020 0.00045 2.05188 R11 2.79913 -0.00141 -0.00189 -0.00717 -0.00906 2.79007 R12 2.05445 -0.00031 0.00059 -0.00057 0.00002 2.05448 R13 2.79007 -0.00080 0.00020 -0.00482 -0.00332 2.78675 R14 2.09271 0.00000 0.00059 0.00064 0.00123 2.09394 R15 2.96899 0.00231 0.00455 0.01866 0.02321 2.99220 R16 2.60911 -0.00581 0.00559 -0.01685 -0.00999 2.59912 R17 2.05504 -0.00033 0.00036 -0.00054 -0.00019 2.05485 R18 2.86394 -0.00005 -0.00123 -0.00089 -0.00188 2.86206 R19 2.90142 0.00010 -0.00049 -0.00035 -0.00089 2.90053 R20 2.06989 -0.00024 0.00086 -0.00022 0.00064 2.07054 R21 2.07813 -0.00010 0.00055 -0.00005 0.00050 2.07863 R22 2.07388 -0.00016 0.00061 -0.00020 0.00041 2.07429 R23 2.06692 -0.00024 0.00088 -0.00023 0.00065 2.06757 R24 2.29221 -0.00148 0.00098 0.00074 0.00172 2.29393 R25 2.30575 -0.00656 -0.00510 -0.00468 -0.00978 2.29597 A1 1.96577 0.00003 0.00007 -0.00124 -0.00130 1.96447 A2 1.88004 0.00004 0.00131 0.00167 0.00306 1.88310 A3 1.86732 -0.00000 0.00017 0.00035 0.00052 1.86785 A4 1.96568 -0.00007 -0.00084 0.00035 -0.00047 1.96521 A5 1.92285 -0.00002 -0.00044 -0.00081 -0.00121 1.92164 A6 1.85625 0.00002 -0.00021 -0.00022 -0.00046 1.85580 A7 2.05775 -0.00029 -0.00101 -0.00350 -0.00447 2.05328 A8 2.17170 0.00102 -0.00062 0.00562 0.00495 2.17665 A9 2.05363 -0.00074 0.00162 -0.00228 -0.00071 2.05292 A10 2.03474 -0.00063 0.00048 -0.00198 -0.00202 2.03272 A11 2.09875 0.00040 -0.00027 0.00172 0.00181 2.10056 A12 2.14906 0.00024 -0.00020 0.00063 0.00053 2.14959 A13 2.09769 -0.00059 0.00053 -0.00264 -0.00299 2.09469 A14 2.05351 0.00043 0.00075 0.00144 0.00263 2.05613 A15 2.13145 0.00016 -0.00131 0.00097 0.00009 2.13154 A16 2.09308 -0.00056 0.00073 -0.00160 -0.00058 2.09250 A17 2.13757 0.00027 -0.00065 0.00129 0.00038 2.13795 A18 2.05163 0.00030 -0.00006 0.00118 0.00087 2.05251 A19 2.04661 -0.00017 0.00064 0.00119 0.00415 2.05076 A20 1.85021 0.00077 0.00187 0.01349 0.01474 1.86496 A21 1.90860 0.00001 -0.00052 -0.00263 -0.00419 1.90441 A22 1.87512 0.00023 -0.00027 0.00241 0.00164 1.87676 A23 1.97102 0.00004 0.00218 0.00413 0.00530 1.97632 A24 1.78964 -0.00094 -0.00463 -0.02083 -0.02501 1.76463 A25 2.12642 0.00042 -0.00147 0.00308 -0.00341 2.12301 A26 2.04611 0.00005 0.00142 0.01048 0.00023 2.04634 A27 2.10623 -0.00036 0.00037 0.00856 -0.00272 2.10351 A28 2.04788 0.00064 -0.00006 0.00071 0.00320 2.05108 A29 2.10457 -0.00031 0.00016 -0.00275 -0.00339 2.10118 A30 2.13006 -0.00032 0.00002 0.00282 0.00079 2.13085 A31 1.96091 0.00031 0.00018 0.00114 0.00178 1.96269 A32 1.90483 0.00001 0.00058 0.00328 0.00362 1.90846 A33 1.88909 -0.00015 -0.00090 -0.00314 -0.00411 1.88498 A34 1.93089 -0.00010 0.00003 0.00222 0.00213 1.93301 A35 1.91848 -0.00010 0.00019 -0.00241 -0.00237 1.91611 A36 1.85623 0.00001 -0.00011 -0.00131 -0.00135 1.85488 A37 1.94244 -0.00011 0.00015 -0.00209 -0.00199 1.94045 A38 1.92085 0.00006 0.00009 -0.00017 0.00000 1.92086 A39 1.91268 -0.00004 0.00017 0.00104 0.00115 1.91383 A40 1.91866 -0.00009 0.00034 -0.00057 -0.00026 1.91840 A41 1.90648 0.00023 -0.00043 0.00276 0.00239 1.90887 A42 1.86089 -0.00005 -0.00034 -0.00087 -0.00122 1.85968 A43 2.01179 -0.00187 -0.00109 -0.01714 -0.01927 1.99252 A44 2.02722 -0.00139 0.00525 0.00126 0.00547 2.03269 A45 2.24389 0.00327 -0.00062 0.01574 0.01409 2.25797 D1 0.48522 0.00022 0.00094 0.01174 0.01271 0.49793 D2 -2.67269 -0.00002 0.00016 0.00047 0.00063 -2.67206 D3 2.66342 0.00018 0.00087 0.01256 0.01346 2.67688 D4 -0.49449 -0.00005 0.00009 0.00129 0.00138 -0.49311 D5 -1.63010 0.00023 0.00133 0.01328 0.01465 -1.61545 D6 1.49517 -0.00001 0.00055 0.00200 0.00257 1.49774 D7 -0.95804 0.00007 -0.00114 -0.00876 -0.00984 -0.96788 D8 1.17347 -0.00007 -0.00056 -0.01102 -0.01152 1.16195 D9 -3.06864 -0.00012 -0.00082 -0.01156 -0.01232 -3.08095 D10 -3.08857 0.00004 -0.00229 -0.01029 -0.01254 -3.10112 D11 -0.95707 -0.00010 -0.00171 -0.01254 -0.01422 -0.97129 D12 1.08401 -0.00015 -0.00197 -0.01309 -0.01502 1.06899 D13 1.12531 0.00007 -0.00117 -0.00969 -0.01086 1.11446 D14 -3.02637 -0.00007 -0.00059 -0.01194 -0.01253 -3.03890 D15 -0.98529 -0.00011 -0.00085 -0.01249 -0.01333 -0.99862 D16 3.11474 -0.00003 -0.00055 -0.00086 -0.00136 3.11338 D17 0.01053 -0.00028 -0.00083 -0.01156 -0.01239 -0.00186 D18 -0.01165 0.00017 0.00019 0.00957 0.00979 -0.00186 D19 -3.11586 -0.00008 -0.00009 -0.00114 -0.00124 -3.11710 D20 -3.08587 -0.00017 0.00023 -0.00585 -0.00579 -3.09166 D21 0.02127 -0.00026 -0.00073 -0.01300 -0.01379 0.00748 D22 0.01716 0.00009 0.00052 0.00521 0.00561 0.02277 D23 3.12430 0.00000 -0.00044 -0.00194 -0.00239 3.12191 D24 3.07195 0.00042 0.00329 0.03020 0.03335 3.10530 D25 -0.03099 0.00021 0.00046 0.00778 0.00818 -0.02281 D26 -0.02972 0.00017 0.00297 0.01882 0.02161 -0.00811 D27 -3.13266 -0.00004 0.00014 -0.00359 -0.00356 -3.13622 D28 -0.05438 -0.00038 -0.00271 -0.01611 -0.01876 -0.07314 D29 3.13395 -0.00071 -0.00332 -0.03875 -0.04194 3.09201 D30 3.12324 -0.00029 -0.00175 -0.00863 -0.01045 3.11279 D31 0.02839 -0.00063 -0.00236 -0.03128 -0.03363 -0.00524 D32 0.10113 0.00034 0.00159 0.00384 0.00588 0.10701 D33 -1.99159 -0.00044 0.00015 -0.01026 -0.01032 -2.00191 D34 2.37369 0.00026 0.00477 0.00828 0.01316 2.38686 D35 -3.08493 0.00065 0.00216 0.02539 0.02793 -3.05700 D36 1.10553 -0.00012 0.00071 0.01129 0.01173 1.11726 D37 -0.81237 0.00058 0.00533 0.02983 0.03521 -0.77715 D38 -0.11674 -0.00012 0.00215 0.02066 0.02238 -0.09436 D39 3.12516 -0.00136 -0.00112 -0.22997 -0.23113 2.89403 D40 1.96277 0.00094 0.00478 0.04078 0.04563 2.00840 D41 -1.07852 -0.00030 0.00150 -0.20985 -0.20788 -1.28640 D42 -2.35987 -0.00002 0.00020 0.01929 0.01927 -2.34060 D43 0.88203 -0.00126 -0.00308 -0.23134 -0.23424 0.64779 D44 1.08880 -0.00041 0.00182 -0.18056 -0.17945 0.90935 D45 -2.02922 -0.00088 -0.02477 -0.17554 -0.20103 -2.23024 D46 -2.88160 -0.00059 0.00409 -0.17770 -0.17285 -3.05445 D47 0.28357 -0.00107 -0.02250 -0.17268 -0.19442 0.08915 D48 -0.86918 -0.00084 0.00213 -0.18497 -0.18286 -1.05205 D49 2.29599 -0.00131 -0.02446 -0.17995 -0.20444 2.09155 D50 0.08111 -0.00015 -0.00425 -0.03121 -0.03512 0.04600 D51 -3.09974 0.00006 -0.00137 -0.00858 -0.00959 -3.10932 D52 3.11900 0.00116 -0.00080 0.22802 0.22675 -2.93744 D53 -0.06185 0.00137 0.00209 0.25066 0.25228 0.19043 D54 -0.44460 -0.00009 -0.00029 -0.00476 -0.00504 -0.44965 D55 -2.59295 -0.00018 -0.00086 -0.01073 -0.01161 -2.60455 D56 1.67699 -0.00012 -0.00055 -0.00922 -0.00969 1.66730 D57 2.73750 -0.00033 -0.00326 -0.02820 -0.03144 2.70606 D58 0.58916 -0.00042 -0.00383 -0.03417 -0.03801 0.55115 D59 -1.42410 -0.00036 -0.00352 -0.03265 -0.03609 -1.46019 D60 0.93391 -0.00001 0.00077 0.00559 0.00652 0.94043 D61 -1.19886 0.00004 0.00034 0.00762 0.00804 -1.19082 D62 3.04814 0.00002 0.00080 0.00739 0.00828 3.05641 D63 3.06756 0.00015 0.00167 0.01224 0.01402 3.08158 D64 0.93478 0.00020 0.00123 0.01426 0.01554 0.95032 D65 -1.10140 0.00018 0.00170 0.01403 0.01577 -1.08563 D66 -1.17081 0.00004 0.00167 0.01049 0.01219 -1.15862 D67 2.97960 0.00010 0.00123 0.01251 0.01371 2.99331 D68 0.94342 0.00007 0.00169 0.01228 0.01394 0.95736 Item Value Threshold Converged? Maximum Force 0.006563 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.383845 0.001800 NO RMS Displacement 0.058419 0.001200 NO Predicted change in Energy=-2.125635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030799 -0.040507 -0.033935 2 6 0 -0.115140 -0.080124 1.471498 3 6 0 1.200788 -0.027348 2.260236 4 6 0 1.090810 -0.030348 3.673474 5 6 0 2.210965 0.073687 4.445479 6 6 0 3.543309 0.095987 3.809676 7 6 0 3.594144 0.142429 2.336600 8 6 0 2.454148 0.054138 1.572188 9 6 0 2.498149 0.059463 0.058300 10 6 0 1.280251 -0.635406 -0.566022 11 1 0 1.316771 -1.712506 -0.357715 12 1 0 1.318746 -0.526883 -1.654057 13 1 0 3.428613 -0.410308 -0.279441 14 1 0 2.541957 1.106215 -0.276821 15 1 0 4.547596 0.395476 1.879109 16 1 0 4.068984 -0.824327 4.132928 17 7 0 4.428999 1.211843 4.500759 18 8 0 4.475871 1.130187 5.710997 19 8 0 4.957027 2.018773 3.761695 20 1 0 2.169965 0.120905 5.530861 21 1 0 0.095053 -0.076498 4.103956 22 8 0 -1.149624 -0.122423 2.104947 23 1 0 -0.915081 -0.546602 -0.433729 24 1 0 -0.116484 1.016496 -0.334133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508314 0.000000 3 C 2.603882 1.535109 0.000000 4 C 3.873370 2.511074 1.417514 0.000000 5 C 5.010359 3.778754 2.409554 1.364391 0.000000 6 C 5.250355 4.345382 2.811295 2.459526 1.476443 7 C 4.335103 3.815327 2.400585 2.843197 2.522951 8 C 2.960330 2.574763 1.432118 2.506239 2.883630 9 C 2.532604 2.974204 2.557186 3.880484 4.396591 10 C 1.534886 2.531194 2.892021 4.286643 5.146279 11 H 2.171718 2.839200 3.115586 4.373922 5.201994 12 H 2.163939 3.467667 3.947802 5.355473 6.193632 13 H 3.487773 3.966484 3.399973 4.608170 4.903242 14 H 2.827196 3.394728 3.085507 4.359178 4.845182 15 H 4.981117 4.704620 3.394872 3.917964 3.485634 16 H 5.897911 5.014374 3.516916 3.116252 2.087188 17 N 6.482409 5.612022 4.120301 3.656630 2.493617 18 O 7.394921 6.365186 4.896306 4.117886 2.801344 19 O 6.597412 5.947877 4.533245 4.376564 3.433915 20 H 5.986348 4.662675 3.414421 2.153448 1.087182 21 H 4.139961 2.640839 2.150435 1.085807 2.148553 22 O 2.415221 1.213756 2.357454 2.736476 4.100013 23 H 1.094496 2.118347 3.464675 4.599917 5.827829 24 H 1.102142 2.112554 3.091208 4.314436 5.399130 6 7 8 9 10 6 C 0.000000 7 C 1.474685 0.000000 8 C 2.488850 1.375395 0.000000 9 C 3.894421 2.529573 1.514537 0.000000 10 C 4.980271 3.792670 2.534847 1.534893 0.000000 11 H 5.059176 3.985793 2.852925 2.169930 1.097666 12 H 5.932034 4.642280 3.469205 2.160315 1.094111 13 H 4.121937 2.678915 2.143320 1.095681 2.179050 14 H 4.326976 2.977574 2.129181 1.099962 2.169973 15 H 2.196673 1.087382 2.143183 2.761971 4.209148 16 H 1.108063 2.094490 3.152267 4.455469 5.467436 17 N 1.583406 2.554254 3.717101 4.979116 6.244935 18 O 2.356749 3.624868 4.730221 6.083652 7.261562 19 O 2.387049 2.721950 3.862400 4.857994 6.268371 20 H 2.202084 3.497435 3.969422 5.482736 6.207703 21 H 3.465087 3.926209 3.462982 4.707514 4.850337 22 O 4.997742 4.756800 3.647215 4.186656 3.647124 23 H 6.188429 5.336909 3.966900 3.501363 2.201107 24 H 5.604693 4.654629 3.341907 2.811800 2.175643 11 12 13 14 15 11 H 0.000000 12 H 1.756761 0.000000 13 H 2.482282 2.520853 0.000000 14 H 3.074543 2.461714 1.756704 0.000000 15 H 4.459282 4.874370 2.561396 3.029154 0.000000 16 H 5.341293 6.414163 4.477777 5.050217 2.607047 17 N 6.468581 7.111863 5.146111 5.137835 2.748376 18 O 7.408784 8.182747 6.273374 6.292421 3.902347 19 O 6.644053 7.003415 4.956537 4.793218 2.519297 20 H 6.226127 7.264107 5.968751 5.902404 4.366212 21 H 4.906692 5.903811 5.517084 5.155323 4.999784 22 O 3.830948 4.515146 5.169955 4.561812 5.725167 23 H 2.519181 2.545501 4.348570 3.835040 6.006460 24 H 3.082568 2.486786 3.821842 2.660571 5.199783 16 17 18 19 20 16 H 0.000000 17 N 2.100214 0.000000 18 O 2.544796 1.213895 0.000000 19 O 3.001609 1.214976 2.195649 0.000000 20 H 2.540463 2.711916 2.523550 3.807829 0.000000 21 H 4.043788 4.538762 4.819776 5.305289 2.525923 22 O 5.642628 6.216205 6.798443 6.679874 4.776585 23 H 6.765530 7.483347 8.344558 7.659267 6.748289 24 H 6.392293 6.638957 7.592513 6.597035 6.358308 21 22 23 24 21 H 0.000000 22 O 2.355285 0.000000 23 H 4.672467 2.584533 0.000000 24 H 4.575589 2.883336 1.758111 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.346371 -0.182355 0.415513 2 6 0 2.358037 0.943501 0.240434 3 6 0 0.901446 0.570858 -0.069471 4 6 0 -0.013083 1.646713 -0.194048 5 6 0 -1.336596 1.395876 -0.410741 6 6 0 -1.799837 0.007865 -0.607515 7 6 0 -0.812960 -1.072112 -0.421991 8 6 0 0.515186 -0.803207 -0.186554 9 6 0 1.544434 -1.903935 -0.035338 10 6 0 2.962334 -1.433050 -0.387079 11 1 0 3.031460 -1.225949 -1.462812 12 1 0 3.674090 -2.237304 -0.178134 13 1 0 1.254534 -2.759607 -0.655257 14 1 0 1.516403 -2.254699 1.006821 15 1 0 -1.195496 -2.086015 -0.332180 16 1 0 -2.177853 -0.060364 -1.646867 17 7 0 -3.132917 -0.215673 0.217169 18 8 0 -3.994135 0.612720 0.003607 19 8 0 -3.153040 -1.173283 0.964661 20 1 0 -2.079466 2.187634 -0.467553 21 1 0 0.370999 2.654844 -0.071043 22 8 0 2.625375 2.121933 0.354590 23 1 0 4.338743 0.197463 0.153104 24 1 0 3.379419 -0.418186 1.491621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4993301 0.4259756 0.3503909 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 862.9253452649 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 -0.006342 0.001219 0.002213 Ang= -0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.094086193 A.U. after 16 cycles NFock= 16 Conv=0.81D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000408997 -0.000612290 -0.000490396 2 6 0.001021876 0.002744515 -0.000129028 3 6 -0.000081369 -0.002358568 -0.000998846 4 6 -0.000907052 0.000185727 -0.000990970 5 6 0.000012223 -0.001240105 0.001495073 6 6 -0.001359636 -0.002068203 -0.002120090 7 6 -0.003880867 0.014684585 0.001380820 8 6 -0.000081965 -0.006175089 0.001081717 9 6 0.001006567 0.001825693 -0.000704782 10 6 0.000073073 -0.000404558 -0.000680459 11 1 -0.000012280 0.000275479 0.000183654 12 1 0.000044715 -0.000132283 0.000465924 13 1 -0.000558406 0.000436888 0.000350231 14 1 -0.000323940 -0.000045813 -0.000576395 15 1 0.001470611 -0.006867012 -0.000244520 16 1 0.000703445 0.000099560 0.000583645 17 7 0.002835968 0.002549904 0.001628344 18 8 0.000202851 0.001278189 -0.002936202 19 8 -0.000305255 -0.002822556 0.002229506 20 1 -0.000021045 -0.000596448 -0.000690918 21 1 0.000383082 0.000228885 0.000016856 22 8 -0.000218996 -0.001063764 0.000586348 23 1 0.000267825 0.000238165 0.000187811 24 1 0.000137573 -0.000160901 0.000372676 ------------------------------------------------------------------- Cartesian Forces: Max 0.014684585 RMS 0.002370614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003476199 RMS 0.000890267 Search for a local minimum. Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.98D-04 DEPred=-2.13D-03 R= 9.32D-02 Trust test= 9.32D-02 RLast= 7.10D-01 DXMaxT set to 1.78D-01 ITU= -1 1 0 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00418 0.00660 0.00748 0.01109 Eigenvalues --- 0.01122 0.01464 0.01521 0.01786 0.02050 Eigenvalues --- 0.02680 0.02812 0.03401 0.03499 0.03757 Eigenvalues --- 0.04402 0.05022 0.05166 0.05599 0.06010 Eigenvalues --- 0.06906 0.07715 0.08021 0.08127 0.09467 Eigenvalues --- 0.09492 0.10657 0.12256 0.15463 0.15873 Eigenvalues --- 0.15997 0.17775 0.18950 0.20328 0.20764 Eigenvalues --- 0.21084 0.22509 0.24102 0.24411 0.24968 Eigenvalues --- 0.25199 0.27317 0.27993 0.28436 0.28896 Eigenvalues --- 0.29535 0.31234 0.31477 0.31875 0.31900 Eigenvalues --- 0.31948 0.31997 0.32011 0.32042 0.32156 Eigenvalues --- 0.33165 0.33243 0.34606 0.43525 0.48481 Eigenvalues --- 0.51134 0.55563 0.57127 0.75240 0.88797 Eigenvalues --- 0.99497 RFO step: Lambda=-1.85299896D-03 EMin= 1.46858166D-03 Quartic linear search produced a step of -0.46135. Iteration 1 RMS(Cart)= 0.05324338 RMS(Int)= 0.00345186 Iteration 2 RMS(Cart)= 0.00357787 RMS(Int)= 0.00027475 Iteration 3 RMS(Cart)= 0.00000857 RMS(Int)= 0.00027467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85030 0.00003 0.00025 0.00031 0.00055 2.85085 R2 2.90051 0.00021 0.00044 -0.00010 0.00034 2.90085 R3 2.06830 -0.00040 -0.00008 -0.00059 -0.00066 2.06763 R4 2.08275 -0.00027 -0.00031 0.00022 -0.00008 2.08266 R5 2.90094 -0.00105 -0.00480 0.00880 0.00400 2.90494 R6 2.29367 0.00053 0.00171 -0.00292 -0.00121 2.29246 R7 2.67871 -0.00010 0.00426 -0.00852 -0.00438 2.67434 R8 2.70631 -0.00118 -0.00055 0.00025 -0.00023 2.70608 R9 2.57833 0.00111 -0.00106 0.00493 0.00368 2.58200 R10 2.05188 -0.00035 -0.00021 -0.00026 -0.00047 2.05141 R11 2.79007 0.00064 0.00418 -0.00785 -0.00374 2.78634 R12 2.05448 -0.00071 -0.00001 -0.00112 -0.00113 2.05334 R13 2.78675 -0.00065 0.00153 -0.00466 -0.00300 2.78375 R14 2.09394 0.00042 -0.00057 0.00174 0.00117 2.09511 R15 2.99220 0.00264 -0.01071 0.02668 0.01598 3.00818 R16 2.59912 -0.00032 0.00461 -0.00924 -0.00444 2.59468 R17 2.05485 -0.00021 0.00009 -0.00055 -0.00047 2.05439 R18 2.86206 0.00086 0.00087 -0.00040 0.00047 2.86253 R19 2.90053 0.00004 0.00041 -0.00058 -0.00019 2.90034 R20 2.07054 -0.00077 -0.00030 -0.00056 -0.00086 2.06968 R21 2.07863 0.00012 -0.00023 0.00048 0.00025 2.07888 R22 2.07429 -0.00024 -0.00019 0.00000 -0.00019 2.07410 R23 2.06757 -0.00047 -0.00030 -0.00016 -0.00046 2.06711 R24 2.29393 -0.00301 -0.00079 -0.00133 -0.00212 2.29180 R25 2.29597 -0.00336 0.00451 -0.01624 -0.01173 2.28424 A1 1.96447 -0.00005 0.00060 -0.00061 -0.00000 1.96447 A2 1.88310 -0.00003 -0.00141 0.00307 0.00166 1.88477 A3 1.86785 -0.00014 -0.00024 -0.00092 -0.00117 1.86667 A4 1.96521 0.00006 0.00022 0.00012 0.00032 1.96553 A5 1.92164 0.00011 0.00056 -0.00175 -0.00119 1.92046 A6 1.85580 0.00004 0.00021 0.00014 0.00035 1.85615 A7 2.05328 0.00014 0.00206 -0.00372 -0.00166 2.05162 A8 2.17665 0.00038 -0.00228 0.00497 0.00266 2.17931 A9 2.05292 -0.00050 0.00033 -0.00105 -0.00075 2.05217 A10 2.03272 0.00004 0.00093 -0.00035 0.00056 2.03328 A11 2.10056 0.00022 -0.00084 0.00185 0.00105 2.10161 A12 2.14959 -0.00027 -0.00025 -0.00127 -0.00152 2.14807 A13 2.09469 0.00031 0.00138 -0.00135 -0.00022 2.09447 A14 2.05613 0.00003 -0.00121 0.00266 0.00157 2.05770 A15 2.13154 -0.00034 -0.00004 -0.00114 -0.00107 2.13048 A16 2.09250 -0.00024 0.00027 -0.00131 -0.00121 2.09129 A17 2.13795 0.00004 -0.00018 0.00035 0.00030 2.13825 A18 2.05251 0.00020 -0.00040 0.00104 0.00076 2.05326 A19 2.05076 -0.00096 -0.00192 -0.00121 -0.00302 2.04774 A20 1.86496 -0.00068 -0.00680 0.01123 0.00448 1.86944 A21 1.90441 0.00292 0.00193 0.00748 0.00938 1.91379 A22 1.87676 0.00097 -0.00076 0.00584 0.00508 1.88184 A23 1.97632 -0.00133 -0.00245 0.00329 0.00078 1.97710 A24 1.76463 -0.00097 0.01154 -0.03077 -0.01922 1.74541 A25 2.12301 0.00114 0.00157 -0.00053 -0.00033 2.12269 A26 2.04634 -0.00069 -0.00010 0.00605 0.00397 2.05031 A27 2.10351 0.00006 0.00126 0.00625 0.00553 2.10904 A28 2.05108 -0.00001 -0.00147 0.00131 0.00019 2.05126 A29 2.10118 0.00017 0.00157 -0.00402 -0.00255 2.09863 A30 2.13085 -0.00016 -0.00036 0.00275 0.00222 2.13307 A31 1.96269 -0.00047 -0.00082 -0.00080 -0.00161 1.96108 A32 1.90846 -0.00006 -0.00167 0.00311 0.00144 1.90989 A33 1.88498 0.00066 0.00190 -0.00089 0.00101 1.88599 A34 1.93301 0.00026 -0.00098 0.00348 0.00251 1.93552 A35 1.91611 -0.00032 0.00109 -0.00423 -0.00314 1.91297 A36 1.85488 -0.00004 0.00062 -0.00079 -0.00017 1.85471 A37 1.94045 -0.00019 0.00092 -0.00383 -0.00291 1.93754 A38 1.92086 -0.00000 -0.00000 0.00010 0.00011 1.92096 A39 1.91383 0.00014 -0.00053 0.00137 0.00083 1.91466 A40 1.91840 0.00005 0.00012 -0.00063 -0.00051 1.91788 A41 1.90887 0.00001 -0.00110 0.00361 0.00251 1.91139 A42 1.85968 0.00001 0.00056 -0.00043 0.00013 1.85981 A43 1.99252 0.00135 0.00889 -0.01350 -0.00490 1.98762 A44 2.03269 -0.00027 -0.00252 0.00514 0.00234 2.03503 A45 2.25797 -0.00107 -0.00650 0.00847 0.00169 2.25967 D1 0.49793 -0.00030 -0.00586 0.00388 -0.00197 0.49596 D2 -2.67206 0.00041 -0.00029 0.01223 0.01196 -2.66010 D3 2.67688 -0.00028 -0.00621 0.00586 -0.00034 2.67653 D4 -0.49311 0.00043 -0.00064 0.01421 0.01359 -0.47952 D5 -1.61545 -0.00032 -0.00676 0.00704 0.00028 -1.61517 D6 1.49774 0.00040 -0.00119 0.01539 0.01422 1.51196 D7 -0.96788 -0.00001 0.00454 -0.00849 -0.00394 -0.97182 D8 1.16195 -0.00008 0.00531 -0.01179 -0.00647 1.15548 D9 -3.08095 0.00001 0.00568 -0.01144 -0.00575 -3.08670 D10 -3.10112 0.00002 0.00579 -0.01217 -0.00638 -3.10749 D11 -0.97129 -0.00004 0.00656 -0.01547 -0.00891 -0.98019 D12 1.06899 0.00004 0.00693 -0.01512 -0.00819 1.06080 D13 1.11446 -0.00014 0.00501 -0.01124 -0.00623 1.10823 D14 -3.03890 -0.00021 0.00578 -0.01454 -0.00876 -3.04766 D15 -0.99862 -0.00012 0.00615 -0.01419 -0.00804 -1.00666 D16 3.11338 0.00013 0.00063 0.00425 0.00488 3.11826 D17 -0.00186 0.00041 0.00572 -0.00526 0.00045 -0.00141 D18 -0.00186 -0.00054 -0.00452 -0.00361 -0.00809 -0.00995 D19 -3.11710 -0.00027 0.00057 -0.01311 -0.01251 -3.12961 D20 -3.09166 -0.00003 0.00267 -0.02032 -0.01768 -3.10934 D21 0.00748 0.00014 0.00636 -0.01614 -0.00978 -0.00230 D22 0.02277 -0.00030 -0.00259 -0.01047 -0.01308 0.00968 D23 3.12191 -0.00013 0.00110 -0.00629 -0.00518 3.11673 D24 3.10530 -0.00047 -0.01539 0.01445 -0.00094 3.10436 D25 -0.02281 -0.00008 -0.00377 0.01163 0.00784 -0.01497 D26 -0.00811 -0.00019 -0.00997 0.00427 -0.00571 -0.01382 D27 -3.13622 0.00021 0.00164 0.00144 0.00308 -3.13314 D28 -0.07314 0.00023 0.00865 -0.01674 -0.00808 -0.08122 D29 3.09201 0.00051 0.01935 -0.02060 -0.00124 3.09076 D30 3.11279 0.00004 0.00482 -0.02120 -0.01639 3.09641 D31 -0.00524 0.00032 0.01552 -0.02507 -0.00955 -0.01480 D32 0.10701 0.00023 -0.00271 0.04745 0.04475 0.15176 D33 -2.00191 0.00014 0.00476 0.03178 0.03658 -1.96533 D34 2.38686 0.00030 -0.00607 0.05848 0.05241 2.43926 D35 -3.05700 -0.00004 -0.01289 0.05113 0.03824 -3.01876 D36 1.11726 -0.00013 -0.00541 0.03545 0.03006 1.14733 D37 -0.77715 0.00003 -0.01625 0.06216 0.04589 -0.73126 D38 -0.09436 -0.00082 -0.01032 -0.05451 -0.06483 -0.15920 D39 2.89403 0.00299 0.10663 0.03283 0.13941 3.03344 D40 2.00840 -0.00160 -0.02105 -0.03596 -0.05696 1.95143 D41 -1.28640 0.00221 0.09591 0.05138 0.14729 -1.13911 D42 -2.34060 -0.00288 -0.00889 -0.06779 -0.07665 -2.41725 D43 0.64779 0.00094 0.10807 0.01955 0.12760 0.77539 D44 0.90935 -0.00037 0.08279 -0.22336 -0.14066 0.76869 D45 -2.23024 -0.00097 0.09274 -0.27583 -0.18316 -2.41340 D46 -3.05445 -0.00023 0.07974 -0.21538 -0.13561 3.09313 D47 0.08915 -0.00083 0.08970 -0.26784 -0.17811 -0.08896 D48 -1.05205 -0.00020 0.08436 -0.22454 -0.14012 -1.19217 D49 2.09155 -0.00080 0.09432 -0.27700 -0.18263 1.90892 D50 0.04600 0.00080 0.01620 0.02902 0.04523 0.09122 D51 -3.10932 0.00040 0.00442 0.03184 0.03622 -3.07310 D52 -2.93744 -0.00308 -0.10461 -0.06110 -0.16567 -3.10312 D53 0.19043 -0.00348 -0.11639 -0.05828 -0.17468 0.01574 D54 -0.44965 -0.00028 0.00233 -0.01616 -0.01383 -0.46347 D55 -2.60455 -0.00024 0.00536 -0.02235 -0.01698 -2.62153 D56 1.66730 -0.00052 0.00447 -0.02256 -0.01808 1.64921 D57 2.70606 0.00014 0.01451 -0.01911 -0.00460 2.70146 D58 0.55115 0.00017 0.01753 -0.02529 -0.00775 0.54340 D59 -1.46019 -0.00011 0.01665 -0.02551 -0.00886 -1.46904 D60 0.94043 0.00015 -0.00301 0.01480 0.01181 0.95224 D61 -1.19082 0.00024 -0.00371 0.01767 0.01397 -1.17685 D62 3.05641 0.00020 -0.00382 0.01645 0.01264 3.06906 D63 3.08158 -0.00007 -0.00647 0.02082 0.01436 3.09594 D64 0.95032 0.00003 -0.00717 0.02369 0.01652 0.96685 D65 -1.08563 -0.00002 -0.00728 0.02247 0.01520 -1.07043 D66 -1.15862 -0.00016 -0.00562 0.01936 0.01374 -1.14488 D67 2.99331 -0.00007 -0.00633 0.02222 0.01590 3.00921 D68 0.95736 -0.00011 -0.00643 0.02100 0.01457 0.97193 Item Value Threshold Converged? Maximum Force 0.003476 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.374524 0.001800 NO RMS Displacement 0.053047 0.001200 NO Predicted change in Energy=-1.893940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039598 -0.068768 -0.037176 2 6 0 -0.124844 -0.098232 1.468731 3 6 0 1.191875 -0.011110 2.257232 4 6 0 1.084033 -0.011185 3.668315 5 6 0 2.206366 0.101779 4.439346 6 6 0 3.535519 0.120042 3.801328 7 6 0 3.578995 0.211384 2.331710 8 6 0 2.443466 0.091957 1.569107 9 6 0 2.483457 0.096626 0.054855 10 6 0 1.285662 -0.637497 -0.563157 11 1 0 1.349834 -1.710296 -0.340360 12 1 0 1.321264 -0.542607 -1.652322 13 1 0 3.427945 -0.340739 -0.285988 14 1 0 2.489039 1.143568 -0.282917 15 1 0 4.553838 0.329024 1.865123 16 1 0 4.052956 -0.814313 4.098680 17 7 0 4.462529 1.192193 4.526009 18 8 0 4.394409 1.161921 5.736487 19 8 0 5.155216 1.879208 3.812343 20 1 0 2.167078 0.152661 5.524026 21 1 0 0.090502 -0.069792 4.101787 22 8 0 -1.155961 -0.171184 2.103654 23 1 0 -0.911466 -0.596438 -0.435376 24 1 0 -0.147095 0.984115 -0.344587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508606 0.000000 3 C 2.604641 1.537228 0.000000 4 C 3.872535 2.511400 1.415199 0.000000 5 C 5.011256 3.781414 2.409057 1.366338 0.000000 6 C 5.248925 4.345906 2.809644 2.458596 1.474466 7 C 4.334088 3.815628 2.398623 2.839170 2.517589 8 C 2.961686 2.577297 1.431998 2.503073 2.880032 9 C 2.530144 2.973255 2.555436 3.876481 4.393241 10 C 1.535064 2.531582 2.890632 4.282322 5.139967 11 H 2.171878 2.836589 3.108001 4.362008 5.182939 12 H 2.164524 3.468381 3.947637 5.352371 6.189269 13 H 3.487080 3.969906 3.402445 4.608584 4.900700 14 H 2.814986 3.382709 3.077056 4.349682 4.844068 15 H 4.987648 4.714842 3.401799 3.925148 3.491259 16 H 5.866015 4.988328 3.495977 3.105597 2.089300 17 N 6.533133 5.661814 4.158422 3.687546 2.507347 18 O 7.383102 6.342347 4.872109 4.075794 2.755723 19 O 6.752740 6.105884 4.658299 4.490975 3.499729 20 H 5.987104 4.664897 3.413178 2.154876 1.086583 21 H 4.141007 2.642000 2.149151 1.085558 2.149479 22 O 2.416590 1.213117 2.358292 2.737031 4.103073 23 H 1.094145 2.119577 3.466523 4.600524 5.828489 24 H 1.102098 2.111893 3.090756 4.313894 5.404008 6 7 8 9 10 6 C 0.000000 7 C 1.473095 0.000000 8 C 2.485192 1.373045 0.000000 9 C 3.891457 2.529316 1.514787 0.000000 10 C 4.968345 3.789490 2.533607 1.534793 0.000000 11 H 5.028015 3.975170 2.844330 2.169393 1.097567 12 H 5.923202 4.640944 3.469814 2.161889 1.093870 13 H 4.114613 2.679552 2.144248 1.095226 2.180428 14 H 4.338638 2.982155 2.130248 1.100095 2.167682 15 H 2.197620 1.087134 2.144177 2.759992 4.184696 16 H 1.108683 2.097350 3.132176 4.432342 5.424197 17 N 1.591861 2.560775 3.745719 5.010810 6.272150 18 O 2.359670 3.627799 4.724199 6.088311 7.251740 19 O 2.391277 2.731004 3.947146 4.943138 6.360209 20 H 2.200315 3.491109 3.965030 5.478600 6.201213 21 H 3.463301 3.921966 3.460790 4.704422 4.848959 22 O 4.997689 4.755857 3.648405 4.185052 3.645662 23 H 6.183742 5.336064 3.968300 3.499452 2.201223 24 H 5.612208 4.652250 3.342032 2.804816 2.174901 11 12 13 14 15 11 H 0.000000 12 H 1.756576 0.000000 13 H 2.489416 2.519072 0.000000 14 H 3.073374 2.466202 1.756337 0.000000 15 H 4.391882 4.856099 2.518630 3.088844 0.000000 16 H 5.273968 6.372597 4.454237 5.047527 2.558687 17 N 6.464895 7.144848 5.155149 5.198347 2.798877 18 O 7.378830 8.181939 6.281898 6.313794 3.963154 19 O 6.679103 7.101193 4.970709 4.941744 2.560545 20 H 6.207215 7.259392 5.965693 5.899673 4.372104 21 H 4.899984 5.903228 5.519466 5.143039 5.008302 22 O 3.823752 4.514638 5.172169 4.550859 5.736629 23 H 2.522535 2.543411 4.349504 3.822865 6.001526 24 H 3.082315 2.489404 3.813081 2.641672 5.235526 16 17 18 19 20 16 H 0.000000 17 N 2.091991 0.000000 18 O 2.589305 1.212771 0.000000 19 O 2.924384 1.208769 2.189899 0.000000 20 H 2.554053 2.710307 2.454536 3.852245 0.000000 21 H 4.031794 4.570251 4.765813 5.434492 2.526740 22 O 5.614852 6.268496 6.766184 6.852349 4.779792 23 H 6.726858 7.529566 8.326825 7.808750 6.749300 24 H 6.373178 6.709295 7.591860 6.796747 6.362965 21 22 23 24 21 H 0.000000 22 O 2.357220 0.000000 23 H 4.676231 2.585979 0.000000 24 H 4.575742 2.889015 1.758026 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.366852 -0.195440 0.390562 2 6 0 2.383004 0.936246 0.225575 3 6 0 0.915831 0.568530 -0.048754 4 6 0 0.006915 1.646394 -0.170681 5 6 0 -1.321135 1.400260 -0.377031 6 6 0 -1.788230 0.015776 -0.574702 7 6 0 -0.814862 -1.065684 -0.344461 8 6 0 0.517761 -0.803832 -0.142469 9 6 0 1.543811 -1.907874 0.008834 10 6 0 2.954596 -1.452328 -0.388347 11 1 0 2.993598 -1.256188 -1.467542 12 1 0 3.667639 -2.258284 -0.191991 13 1 0 1.233426 -2.777001 -0.580914 14 1 0 1.542987 -2.232495 1.059942 15 1 0 -1.181509 -2.088187 -0.388248 16 1 0 -2.141253 -0.062891 -1.622731 17 7 0 -3.163421 -0.200639 0.197331 18 8 0 -3.953070 0.709259 0.058222 19 8 0 -3.291706 -1.245201 0.791937 20 1 0 -2.060872 2.194363 -0.430453 21 1 0 0.396284 2.653893 -0.062170 22 8 0 2.660941 2.114254 0.307435 23 1 0 4.356307 0.172324 0.102670 24 1 0 3.420759 -0.419843 1.468225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5108045 0.4227966 0.3452026 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.9390314454 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.18D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002368 0.001309 0.003723 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) = -667.095763952 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000531886 0.000060514 -0.000428892 2 6 0.002499366 0.000566586 0.000001308 3 6 -0.001059254 -0.000513042 -0.002188476 4 6 0.000080195 -0.000150062 0.000846510 5 6 -0.000833073 -0.001960521 0.000662029 6 6 -0.002740691 0.003585534 -0.001092433 7 6 0.001466348 -0.001718642 0.000438244 8 6 -0.001803997 -0.001010084 0.000017380 9 6 0.000834265 0.001437429 -0.000663127 10 6 0.000104215 -0.000518198 -0.000110815 11 1 -0.000080664 0.000132827 0.000076054 12 1 0.000068153 0.000062890 0.000365671 13 1 -0.000287670 0.000164723 0.000223911 14 1 -0.000134132 -0.000140580 -0.000311675 15 1 -0.000178281 0.000121564 0.000359327 16 1 0.000241580 -0.000052915 -0.000614357 17 7 0.001288816 -0.003781654 0.004655693 18 8 0.000288433 0.002033437 -0.000567561 19 8 0.001458436 0.001818150 -0.002339145 20 1 -0.000212913 -0.000124197 -0.000480410 21 1 0.000216014 0.000360055 0.000053508 22 8 -0.000863319 -0.000353765 0.000665491 23 1 0.000057240 0.000115590 0.000288691 24 1 0.000122819 -0.000135641 0.000143073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004655693 RMS 0.001234128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003250098 RMS 0.000670565 Search for a local minimum. Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.68D-03 DEPred=-1.89D-03 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 3.0000D-01 1.6579D+00 Trust test= 8.86D-01 RLast= 5.53D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00167 0.00419 0.00664 0.00748 0.01107 Eigenvalues --- 0.01133 0.01430 0.01599 0.01913 0.02027 Eigenvalues --- 0.02626 0.02810 0.03357 0.03501 0.03571 Eigenvalues --- 0.04408 0.05028 0.05211 0.05605 0.06032 Eigenvalues --- 0.07050 0.07810 0.07984 0.08097 0.09447 Eigenvalues --- 0.09487 0.10633 0.12237 0.15602 0.15962 Eigenvalues --- 0.15996 0.17436 0.18885 0.20295 0.20767 Eigenvalues --- 0.21267 0.22459 0.24119 0.24427 0.24940 Eigenvalues --- 0.25189 0.27131 0.27973 0.28416 0.28863 Eigenvalues --- 0.29532 0.31166 0.31401 0.31875 0.31896 Eigenvalues --- 0.31944 0.31991 0.32010 0.32037 0.32157 Eigenvalues --- 0.33147 0.33241 0.34605 0.43549 0.48419 Eigenvalues --- 0.51079 0.55559 0.57147 0.75448 0.89301 Eigenvalues --- 0.99458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-6.68820396D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.41611 -0.41611 Iteration 1 RMS(Cart)= 0.04176452 RMS(Int)= 0.00269541 Iteration 2 RMS(Cart)= 0.00281892 RMS(Int)= 0.00040593 Iteration 3 RMS(Cart)= 0.00001092 RMS(Int)= 0.00040583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85085 -0.00006 0.00023 -0.00009 0.00012 2.85097 R2 2.90085 0.00017 0.00014 0.00062 0.00074 2.90159 R3 2.06763 -0.00021 -0.00028 -0.00049 -0.00077 2.06687 R4 2.08266 -0.00018 -0.00003 -0.00052 -0.00056 2.08211 R5 2.90494 -0.00167 0.00167 -0.00326 -0.00159 2.90335 R6 2.29246 0.00110 -0.00050 0.00124 0.00074 2.29319 R7 2.67434 0.00111 -0.00182 0.00301 0.00090 2.67524 R8 2.70608 -0.00069 -0.00009 -0.00086 -0.00097 2.70512 R9 2.58200 0.00002 0.00153 -0.00068 0.00059 2.58259 R10 2.05141 -0.00020 -0.00020 -0.00046 -0.00065 2.05075 R11 2.78634 0.00084 -0.00156 0.00240 0.00087 2.78720 R12 2.05334 -0.00048 -0.00047 -0.00127 -0.00174 2.05161 R13 2.78375 -0.00009 -0.00125 -0.00045 -0.00141 2.78234 R14 2.09511 -0.00001 0.00049 -0.00015 0.00034 2.09545 R15 3.00818 0.00261 0.00665 0.00662 0.01327 3.02145 R16 2.59468 0.00118 -0.00185 0.00365 0.00206 2.59674 R17 2.05439 -0.00030 -0.00020 -0.00079 -0.00098 2.05340 R18 2.86253 0.00048 0.00020 0.00100 0.00122 2.86375 R19 2.90034 0.00014 -0.00008 0.00039 0.00030 2.90064 R20 2.06968 -0.00038 -0.00036 -0.00099 -0.00135 2.06833 R21 2.07888 -0.00004 0.00010 -0.00015 -0.00005 2.07883 R22 2.07410 -0.00012 -0.00008 -0.00032 -0.00040 2.07371 R23 2.06711 -0.00036 -0.00019 -0.00101 -0.00120 2.06592 R24 2.29180 -0.00063 -0.00088 -0.00023 -0.00111 2.29069 R25 2.28424 0.00325 -0.00488 0.00695 0.00207 2.28631 A1 1.96447 -0.00025 -0.00000 -0.00024 -0.00028 1.96419 A2 1.88477 -0.00011 0.00069 -0.00139 -0.00068 1.88409 A3 1.86667 0.00009 -0.00049 -0.00111 -0.00160 1.86508 A4 1.96553 0.00024 0.00013 0.00260 0.00274 1.96827 A5 1.92046 0.00003 -0.00049 -0.00076 -0.00124 1.91922 A6 1.85615 0.00001 0.00015 0.00076 0.00090 1.85705 A7 2.05162 0.00029 -0.00069 0.00161 0.00089 2.05251 A8 2.17931 -0.00002 0.00110 -0.00048 0.00061 2.17992 A9 2.05217 -0.00027 -0.00031 -0.00109 -0.00142 2.05075 A10 2.03328 0.00007 0.00023 -0.00033 -0.00010 2.03318 A11 2.10161 0.00017 0.00044 -0.00029 0.00020 2.10182 A12 2.14807 -0.00024 -0.00063 0.00043 -0.00029 2.14779 A13 2.09447 0.00038 -0.00009 0.00191 0.00150 2.09597 A14 2.05770 -0.00003 0.00065 -0.00060 0.00017 2.05787 A15 2.13048 -0.00035 -0.00044 -0.00185 -0.00218 2.12829 A16 2.09129 -0.00007 -0.00050 -0.00166 -0.00215 2.08914 A17 2.13825 -0.00020 0.00012 -0.00061 -0.00050 2.13775 A18 2.05326 0.00028 0.00032 0.00241 0.00272 2.05598 A19 2.04774 -0.00036 -0.00126 0.00454 0.00343 2.05116 A20 1.86944 -0.00036 0.00187 -0.01059 -0.00874 1.86070 A21 1.91379 0.00254 0.00390 0.02263 0.02622 1.94001 A22 1.88184 -0.00016 0.00211 -0.01679 -0.01480 1.86704 A23 1.97710 -0.00127 0.00032 0.00190 0.00164 1.97874 A24 1.74541 -0.00048 -0.00800 -0.00613 -0.01397 1.73145 A25 2.12269 0.00050 -0.00014 0.00237 0.00052 2.12321 A26 2.05031 -0.00047 0.00165 -0.00043 -0.00177 2.04854 A27 2.10904 -0.00002 0.00230 0.00247 0.00177 2.11081 A28 2.05126 -0.00010 0.00008 0.00005 0.00061 2.05187 A29 2.09863 0.00027 -0.00106 0.00046 -0.00082 2.09781 A30 2.13307 -0.00017 0.00092 -0.00060 0.00002 2.13309 A31 1.96108 -0.00067 -0.00067 -0.00462 -0.00528 1.95579 A32 1.90989 0.00010 0.00060 -0.00153 -0.00095 1.90894 A33 1.88599 0.00048 0.00042 0.00520 0.00563 1.89162 A34 1.93552 0.00019 0.00104 -0.00039 0.00065 1.93617 A35 1.91297 0.00001 -0.00131 0.00116 -0.00015 1.91282 A36 1.85471 -0.00008 -0.00007 0.00063 0.00056 1.85527 A37 1.93754 0.00001 -0.00121 -0.00017 -0.00143 1.93611 A38 1.92096 -0.00010 0.00004 0.00008 0.00015 1.92111 A39 1.91466 0.00008 0.00035 -0.00013 0.00022 1.91488 A40 1.91788 0.00008 -0.00021 0.00085 0.00064 1.91852 A41 1.91139 -0.00012 0.00105 -0.00146 -0.00039 1.91100 A42 1.85981 0.00005 0.00006 0.00086 0.00091 1.86071 A43 1.98762 0.00296 -0.00204 0.01395 0.01178 1.99940 A44 2.03503 -0.00203 0.00097 -0.00865 -0.00781 2.02722 A45 2.25967 -0.00089 0.00070 -0.00464 -0.00407 2.25560 D1 0.49596 -0.00009 -0.00082 -0.00552 -0.00634 0.48961 D2 -2.66010 0.00005 0.00498 -0.00282 0.00217 -2.65793 D3 2.67653 -0.00002 -0.00014 -0.00337 -0.00351 2.67302 D4 -0.47952 0.00012 0.00566 -0.00067 0.00500 -0.47452 D5 -1.61517 -0.00003 0.00012 -0.00370 -0.00358 -1.61875 D6 1.51196 0.00011 0.00592 -0.00100 0.00493 1.51690 D7 -0.97182 -0.00010 -0.00164 0.00159 -0.00003 -0.97184 D8 1.15548 -0.00007 -0.00269 0.00261 -0.00008 1.15541 D9 -3.08670 -0.00002 -0.00239 0.00362 0.00124 -3.08546 D10 -3.10749 0.00005 -0.00265 0.00164 -0.00100 -3.10849 D11 -0.98019 0.00008 -0.00371 0.00265 -0.00105 -0.98125 D12 1.06080 0.00013 -0.00341 0.00367 0.00027 1.06107 D13 1.10823 -0.00013 -0.00259 -0.00048 -0.00306 1.10517 D14 -3.04766 -0.00010 -0.00364 0.00054 -0.00311 -3.05077 D15 -1.00666 -0.00005 -0.00335 0.00155 -0.00179 -1.00845 D16 3.11826 -0.00006 0.00203 -0.01171 -0.00969 3.10857 D17 -0.00141 0.00004 0.00019 -0.00213 -0.00195 -0.00336 D18 -0.00995 -0.00019 -0.00336 -0.01422 -0.01757 -0.02752 D19 -3.12961 -0.00009 -0.00521 -0.00464 -0.00983 -3.13945 D20 -3.10934 0.00027 -0.00736 0.02303 0.01562 -3.09372 D21 -0.00230 -0.00001 -0.00407 0.00583 0.00175 -0.00055 D22 0.00968 0.00018 -0.00544 0.01316 0.00767 0.01735 D23 3.11673 -0.00010 -0.00216 -0.00404 -0.00620 3.11053 D24 3.10436 0.00006 -0.00039 0.00936 0.00894 3.11329 D25 -0.01497 0.00015 0.00326 0.01379 0.01706 0.00209 D26 -0.01382 0.00016 -0.00238 0.01959 0.01720 0.00338 D27 -3.13314 0.00024 0.00128 0.02403 0.02532 -3.10783 D28 -0.08122 0.00004 -0.00336 -0.00293 -0.00627 -0.08749 D29 3.09076 -0.00014 -0.00052 -0.00871 -0.00915 3.08161 D30 3.09641 0.00033 -0.00682 0.01498 0.00813 3.10453 D31 -0.01480 0.00015 -0.00397 0.00920 0.00524 -0.00956 D32 0.15176 -0.00058 0.01862 -0.03635 -0.01768 0.13408 D33 -1.96533 0.00015 0.01522 -0.00899 0.00622 -1.95911 D34 2.43926 -0.00024 0.02181 -0.00683 0.01516 2.45443 D35 -3.01876 -0.00041 0.01591 -0.03089 -0.01498 -3.03374 D36 1.14733 0.00032 0.01251 -0.00354 0.00892 1.15625 D37 -0.73126 -0.00007 0.01910 -0.00137 0.01787 -0.71339 D38 -0.15920 0.00088 -0.02698 0.07038 0.04340 -0.11580 D39 3.03344 0.00061 0.05801 -0.02786 0.03006 3.06350 D40 1.95143 0.00004 -0.02370 0.04619 0.02263 1.97406 D41 -1.13911 -0.00023 0.06129 -0.05205 0.00929 -1.12982 D42 -2.41725 -0.00125 -0.03190 0.03020 -0.00156 -2.41881 D43 0.77539 -0.00153 0.05309 -0.06804 -0.01490 0.76049 D44 0.76869 -0.00097 -0.05853 -0.09200 -0.15082 0.61786 D45 -2.41340 0.00006 -0.07622 -0.07672 -0.15323 -2.56663 D46 3.09313 -0.00026 -0.05643 -0.06296 -0.11918 2.97395 D47 -0.08896 0.00077 -0.07411 -0.04769 -0.12159 -0.21055 D48 -1.19217 -0.00121 -0.05831 -0.08502 -0.14324 -1.33541 D49 1.90892 -0.00018 -0.07599 -0.06975 -0.14565 1.76327 D50 0.09122 -0.00065 0.01882 -0.06145 -0.04258 0.04864 D51 -3.07310 -0.00073 0.01507 -0.06596 -0.05089 -3.12399 D52 -3.10312 -0.00038 -0.06894 0.03999 -0.02888 -3.13199 D53 0.01574 -0.00046 -0.07269 0.03547 -0.03719 -0.02144 D54 -0.46347 -0.00020 -0.00575 -0.01628 -0.02202 -0.48550 D55 -2.62153 -0.00005 -0.00707 -0.01144 -0.01851 -2.64004 D56 1.64921 -0.00028 -0.00753 -0.01421 -0.02174 1.62747 D57 2.70146 -0.00011 -0.00191 -0.01163 -0.01352 2.68794 D58 0.54340 0.00004 -0.00323 -0.00679 -0.01000 0.53339 D59 -1.46904 -0.00019 -0.00369 -0.00957 -0.01324 -1.48228 D60 0.95224 0.00008 0.00491 0.00842 0.01335 0.96559 D61 -1.17685 0.00015 0.00581 0.00786 0.01368 -1.16317 D62 3.06906 0.00011 0.00526 0.00718 0.01244 3.08150 D63 3.09594 -0.00013 0.00598 0.00282 0.00881 3.10475 D64 0.96685 -0.00006 0.00688 0.00226 0.00914 0.97599 D65 -1.07043 -0.00010 0.00632 0.00158 0.00790 -1.06253 D66 -1.14488 -0.00011 0.00572 0.00407 0.00979 -1.13509 D67 3.00921 -0.00003 0.00662 0.00351 0.01012 3.01933 D68 0.97193 -0.00007 0.00606 0.00282 0.00888 0.98081 Item Value Threshold Converged? Maximum Force 0.003250 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.252607 0.001800 NO RMS Displacement 0.041827 0.001200 NO Predicted change in Energy=-3.776651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042412 -0.073054 -0.037281 2 6 0 -0.127079 -0.114670 1.468436 3 6 0 1.188097 -0.028475 2.257974 4 6 0 1.078465 -0.027916 3.669398 5 6 0 2.197154 0.102640 4.443488 6 6 0 3.527194 0.131251 3.806636 7 6 0 3.576389 0.190117 2.336285 8 6 0 2.439536 0.082691 1.571902 9 6 0 2.477855 0.119124 0.057394 10 6 0 1.289076 -0.624205 -0.567378 11 1 0 1.364560 -1.697673 -0.352525 12 1 0 1.324493 -0.519928 -1.655054 13 1 0 3.427418 -0.298324 -0.291935 14 1 0 2.465872 1.170907 -0.264723 15 1 0 4.554373 0.286312 1.872576 16 1 0 4.044385 -0.801274 4.110754 17 7 0 4.484022 1.197546 4.516508 18 8 0 4.327743 1.295594 5.714568 19 8 0 5.285531 1.754079 3.801228 20 1 0 2.152993 0.162721 5.526589 21 1 0 0.084835 -0.087118 4.101694 22 8 0 -1.157057 -0.205279 2.103679 23 1 0 -0.910253 -0.604217 -0.438510 24 1 0 -0.158173 0.981470 -0.334852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508670 0.000000 3 C 2.604675 1.536388 0.000000 4 C 3.872709 2.510995 1.415676 0.000000 5 C 5.012366 3.781563 2.410780 1.366647 0.000000 6 C 5.249716 4.345269 2.809847 2.457731 1.474925 7 C 4.335757 3.815984 2.399553 2.839780 2.519969 8 C 2.962059 2.576271 1.431486 2.502846 2.881865 9 C 2.529356 2.971765 2.554959 3.876402 4.395098 10 C 1.535458 2.531730 2.889239 4.283712 5.144092 11 H 2.172174 2.836686 3.103557 4.364150 5.189998 12 H 2.164559 3.468066 3.946126 5.352793 6.192038 13 H 3.486447 3.970779 3.404323 4.613335 4.909027 14 H 2.809032 3.373418 3.071682 4.340436 4.835354 15 H 4.990704 4.715942 3.402857 3.925461 3.492821 16 H 5.868424 4.985416 3.491188 3.096701 2.083275 17 N 6.545229 5.681101 4.179381 3.717145 2.536516 18 O 7.352225 6.313788 4.853718 4.061060 2.752852 19 O 6.816124 6.183081 4.727378 4.570808 3.560592 20 H 5.985987 4.663076 3.413418 2.154091 1.085665 21 H 4.140955 2.641915 2.149402 1.085212 2.148191 22 O 2.417359 1.213506 2.356864 2.735049 4.101250 23 H 1.093740 2.118834 3.464906 4.600221 5.830054 24 H 1.101803 2.110531 3.091145 4.310702 5.399300 6 7 8 9 10 6 C 0.000000 7 C 1.472351 0.000000 8 C 2.485838 1.374137 0.000000 9 C 3.893337 2.530842 1.515431 0.000000 10 C 4.971104 3.784993 2.529779 1.534951 0.000000 11 H 5.031954 3.960509 2.833494 2.169841 1.097358 12 H 5.925029 4.637454 3.466946 2.161274 1.093237 13 H 4.122229 2.677369 2.143589 1.094515 2.180499 14 H 4.333964 2.993399 2.134971 1.100069 2.167690 15 H 2.195387 1.086615 2.145787 2.763108 4.176671 16 H 1.108864 2.085813 3.130926 4.441945 5.432126 17 N 1.598881 2.567505 3.754134 5.007134 6.274739 18 O 2.374190 3.633099 4.711490 6.067107 7.237539 19 O 2.392770 2.741022 3.982852 4.957057 6.380643 20 H 2.201739 3.493543 3.965861 5.479008 6.205000 21 H 3.461875 3.922305 3.460246 4.703770 4.851689 22 O 4.995549 4.755623 3.647080 4.183910 3.646040 23 H 6.184909 5.334829 3.966697 3.499774 2.203192 24 H 5.608629 4.659202 3.345386 2.801097 2.174118 11 12 13 14 15 11 H 0.000000 12 H 1.756494 0.000000 13 H 2.493438 2.515848 0.000000 14 H 3.073980 2.468742 1.756118 0.000000 15 H 4.366025 4.850394 2.509370 3.116471 0.000000 16 H 5.282598 6.381340 4.474067 5.052326 2.540151 17 N 6.466901 7.142864 5.145402 5.189779 2.797440 18 O 7.385778 8.162533 6.279270 6.263707 3.978807 19 O 6.673999 7.115612 4.941550 4.982220 2.531527 20 H 6.216645 7.261433 5.974273 5.886733 4.374209 21 H 4.906287 5.904593 5.524622 5.130065 5.008511 22 O 3.823445 4.514993 5.173493 4.541897 5.737203 23 H 2.525434 2.545815 4.350913 3.818310 5.999691 24 H 3.081694 2.489061 3.807384 2.631809 5.250150 16 17 18 19 20 16 H 0.000000 17 N 2.086432 0.000000 18 O 2.655065 1.212182 0.000000 19 O 2.857636 1.209864 2.188249 0.000000 20 H 2.551713 2.743140 2.459324 3.914343 0.000000 21 H 4.023448 4.601660 4.745052 5.525172 2.523890 22 O 5.607009 6.293761 6.736035 6.944616 4.775789 23 H 6.729269 7.542993 8.300979 7.869223 6.749376 24 H 6.372054 6.718062 7.537745 6.880261 6.353607 21 22 23 24 21 H 0.000000 22 O 2.355488 0.000000 23 H 4.676649 2.585109 0.000000 24 H 4.569888 2.890082 1.758059 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.367655 -0.211759 0.400350 2 6 0 2.394787 0.926490 0.215955 3 6 0 0.926292 0.569899 -0.061265 4 6 0 0.026246 1.655100 -0.189304 5 6 0 -1.306556 1.420982 -0.380496 6 6 0 -1.786734 0.038481 -0.563585 7 6 0 -0.817810 -1.051041 -0.358778 8 6 0 0.515562 -0.798999 -0.142338 9 6 0 1.527513 -1.910922 0.047697 10 6 0 2.943068 -1.477615 -0.357915 11 1 0 2.984105 -1.299992 -1.440024 12 1 0 3.646834 -2.287229 -0.147188 13 1 0 1.210358 -2.791413 -0.519852 14 1 0 1.521839 -2.207851 1.106920 15 1 0 -1.190945 -2.069691 -0.420859 16 1 0 -2.142533 -0.037392 -1.611072 17 7 0 -3.174345 -0.195670 0.195447 18 8 0 -3.916836 0.762502 0.194860 19 8 0 -3.355908 -1.304224 0.644795 20 1 0 -2.038106 2.221690 -0.429174 21 1 0 0.423516 2.659541 -0.084615 22 8 0 2.683863 2.103534 0.275959 23 1 0 4.360552 0.142974 0.109511 24 1 0 3.415704 -0.419146 1.481392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5044491 0.4225710 0.3431889 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.1056890972 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.22D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.002255 0.000493 0.002951 Ang= -0.43 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) = -667.096153313 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238113 0.000444521 -0.000013122 2 6 0.002098033 -0.000712797 0.000517331 3 6 -0.000661836 0.001208568 -0.002016397 4 6 0.000524525 -0.000023376 0.000854063 5 6 0.000813221 -0.000049919 -0.000567948 6 6 -0.002025427 -0.000209352 0.000179208 7 6 0.000607689 0.000476765 0.000537433 8 6 -0.001460408 -0.000044840 0.000079403 9 6 0.000384661 -0.000635161 0.000044722 10 6 -0.000042819 -0.000220528 -0.000251063 11 1 0.000014529 0.000035224 0.000048884 12 1 -0.000087162 0.000034900 -0.000078305 13 1 0.000124494 0.000001944 -0.000120544 14 1 -0.000117640 -0.000105484 0.000344092 15 1 -0.000051949 0.000948956 0.000211742 16 1 0.000368562 -0.000785289 0.000081974 17 7 0.000730668 -0.000350331 0.003160797 18 8 -0.000370293 0.000041742 -0.001548147 19 8 0.000327240 -0.000049640 -0.001682671 20 1 -0.000226378 0.000284926 0.000030251 21 1 0.000009459 -0.000265450 0.000050052 22 8 -0.000713357 0.000031443 0.000152856 23 1 -0.000026546 -0.000064564 0.000079618 24 1 0.000018849 0.000007745 -0.000094230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160797 RMS 0.000745757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001653979 RMS 0.000395947 Search for a local minimum. Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -3.89D-04 DEPred=-3.78D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1039D+00 Trust test= 1.03D+00 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00110 0.00550 0.00666 0.00783 0.01108 Eigenvalues --- 0.01129 0.01481 0.01641 0.01955 0.02082 Eigenvalues --- 0.02661 0.02833 0.03415 0.03518 0.03711 Eigenvalues --- 0.04447 0.05031 0.05259 0.05615 0.06053 Eigenvalues --- 0.06917 0.07651 0.07953 0.08084 0.09406 Eigenvalues --- 0.09487 0.10599 0.12248 0.14932 0.15614 Eigenvalues --- 0.15997 0.16185 0.18851 0.20306 0.20954 Eigenvalues --- 0.21196 0.22474 0.24069 0.24354 0.25028 Eigenvalues --- 0.25486 0.26697 0.28046 0.28419 0.28832 Eigenvalues --- 0.29551 0.31211 0.31760 0.31882 0.31893 Eigenvalues --- 0.31943 0.31991 0.32010 0.32056 0.32638 Eigenvalues --- 0.33179 0.33241 0.34603 0.43565 0.47880 Eigenvalues --- 0.51135 0.55599 0.57145 0.74753 0.89448 Eigenvalues --- 0.99384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-4.89056918D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.72690 -0.49693 -0.22997 Iteration 1 RMS(Cart)= 0.05719646 RMS(Int)= 0.00387128 Iteration 2 RMS(Cart)= 0.00452742 RMS(Int)= 0.00020461 Iteration 3 RMS(Cart)= 0.00002777 RMS(Int)= 0.00020363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85097 0.00009 0.00022 0.00001 0.00024 2.85121 R2 2.90159 0.00005 0.00062 0.00038 0.00101 2.90261 R3 2.06687 0.00002 -0.00071 0.00040 -0.00031 2.06656 R4 2.08211 0.00003 -0.00042 0.00027 -0.00015 2.08196 R5 2.90335 -0.00121 -0.00023 -0.00430 -0.00453 2.89882 R6 2.29319 0.00068 0.00026 0.00055 0.00081 2.29400 R7 2.67524 0.00090 -0.00035 0.00122 0.00077 2.67601 R8 2.70512 -0.00093 -0.00075 -0.00263 -0.00340 2.70171 R9 2.58259 -0.00017 0.00127 -0.00094 0.00025 2.58283 R10 2.05075 0.00003 -0.00058 0.00036 -0.00023 2.05053 R11 2.78720 -0.00097 -0.00023 -0.00319 -0.00342 2.78378 R12 2.05161 0.00006 -0.00152 0.00048 -0.00104 2.05057 R13 2.78234 -0.00033 -0.00171 -0.00112 -0.00274 2.77960 R14 2.09545 0.00085 0.00052 0.00291 0.00342 2.09887 R15 3.02145 0.00014 0.01332 -0.00101 0.01231 3.03376 R16 2.59674 0.00056 0.00048 0.00371 0.00428 2.60102 R17 2.05340 -0.00005 -0.00082 -0.00002 -0.00084 2.05256 R18 2.86375 -0.00007 0.00099 -0.00029 0.00069 2.86444 R19 2.90064 0.00013 0.00017 0.00077 0.00093 2.90157 R20 2.06833 0.00015 -0.00118 0.00081 -0.00037 2.06797 R21 2.07883 -0.00020 0.00002 -0.00051 -0.00049 2.07834 R22 2.07371 -0.00002 -0.00033 0.00015 -0.00019 2.07352 R23 2.06592 0.00008 -0.00097 0.00057 -0.00040 2.06552 R24 2.29069 -0.00148 -0.00130 -0.00104 -0.00234 2.28835 R25 2.28631 0.00119 -0.00119 0.00577 0.00458 2.29089 A1 1.96419 -0.00019 -0.00020 -0.00093 -0.00116 1.96303 A2 1.88409 0.00004 -0.00011 -0.00127 -0.00137 1.88272 A3 1.86508 0.00009 -0.00143 0.00204 0.00061 1.86569 A4 1.96827 -0.00000 0.00207 -0.00087 0.00120 1.96947 A5 1.91922 0.00008 -0.00118 0.00084 -0.00033 1.91889 A6 1.85705 -0.00001 0.00074 0.00041 0.00114 1.85819 A7 2.05251 0.00021 0.00026 0.00043 0.00065 2.05316 A8 2.17992 -0.00038 0.00105 -0.00179 -0.00075 2.17917 A9 2.05075 0.00017 -0.00121 0.00133 0.00011 2.05086 A10 2.03318 0.00023 0.00006 0.00152 0.00164 2.03482 A11 2.10182 0.00013 0.00039 -0.00013 0.00025 2.10207 A12 2.14779 -0.00035 -0.00056 -0.00105 -0.00170 2.14608 A13 2.09597 0.00027 0.00104 0.00160 0.00242 2.09839 A14 2.05787 -0.00010 0.00048 -0.00016 0.00040 2.05827 A15 2.12829 -0.00016 -0.00183 -0.00081 -0.00257 2.12573 A16 2.08914 -0.00011 -0.00184 -0.00170 -0.00369 2.08545 A17 2.13775 -0.00016 -0.00029 -0.00081 -0.00107 2.13668 A18 2.05598 0.00026 0.00215 0.00221 0.00439 2.06038 A19 2.05116 0.00007 0.00180 -0.00186 -0.00036 2.05081 A20 1.86070 -0.00007 -0.00532 0.00308 -0.00204 1.85867 A21 1.94001 0.00117 0.02122 0.00487 0.02598 1.96599 A22 1.86704 0.00024 -0.00959 0.00320 -0.00652 1.86051 A23 1.97874 -0.00131 0.00137 -0.00884 -0.00800 1.97073 A24 1.73145 -0.00010 -0.01457 0.00095 -0.01360 1.71785 A25 2.12321 0.00019 0.00030 -0.00126 -0.00202 2.12119 A26 2.04854 -0.00028 -0.00038 0.00011 -0.00160 2.04694 A27 2.11081 0.00009 0.00256 0.00216 0.00337 2.11419 A28 2.05187 -0.00011 0.00049 -0.00163 -0.00106 2.05082 A29 2.09781 0.00018 -0.00118 0.00182 0.00050 2.09831 A30 2.13309 -0.00006 0.00052 -0.00021 0.00028 2.13337 A31 1.95579 -0.00009 -0.00421 0.00133 -0.00295 1.95285 A32 1.90894 0.00018 -0.00036 0.00234 0.00200 1.91094 A33 1.89162 -0.00025 0.00433 -0.00489 -0.00056 1.89106 A34 1.93617 -0.00001 0.00105 0.00133 0.00241 1.93858 A35 1.91282 0.00014 -0.00083 -0.00104 -0.00187 1.91095 A36 1.85527 0.00003 0.00037 0.00074 0.00110 1.85637 A37 1.93611 -0.00022 -0.00171 -0.00064 -0.00239 1.93372 A38 1.92111 0.00006 0.00013 -0.00008 0.00006 1.92116 A39 1.91488 0.00002 0.00035 -0.00029 0.00008 1.91496 A40 1.91852 -0.00003 0.00035 -0.00017 0.00019 1.91871 A41 1.91100 0.00019 0.00030 0.00065 0.00096 1.91196 A42 1.86071 -0.00001 0.00069 0.00059 0.00127 1.86198 A43 1.99940 0.00050 0.00743 0.00170 0.00904 2.00844 A44 2.02722 -0.00165 -0.00514 -0.00727 -0.01251 2.01471 A45 2.25560 0.00117 -0.00257 0.00570 0.00304 2.25864 D1 0.48961 0.00022 -0.00507 0.00913 0.00406 0.49367 D2 -2.65793 0.00005 0.00433 0.00195 0.00629 -2.65164 D3 2.67302 0.00012 -0.00263 0.00643 0.00379 2.67681 D4 -0.47452 -0.00005 0.00676 -0.00074 0.00603 -0.46850 D5 -1.61875 0.00018 -0.00254 0.00730 0.00476 -1.61399 D6 1.51690 0.00000 0.00686 0.00012 0.00699 1.52389 D7 -0.97184 0.00009 -0.00093 -0.00180 -0.00272 -0.97456 D8 1.15541 -0.00006 -0.00154 -0.00249 -0.00404 1.15136 D9 -3.08546 -0.00002 -0.00042 -0.00200 -0.00242 -3.08788 D10 -3.10849 0.00017 -0.00219 0.00126 -0.00093 -3.10942 D11 -0.98125 0.00003 -0.00281 0.00056 -0.00225 -0.98350 D12 1.06107 0.00007 -0.00169 0.00105 -0.00063 1.06044 D13 1.10517 0.00013 -0.00366 0.00074 -0.00292 1.10225 D14 -3.05077 -0.00001 -0.00427 0.00004 -0.00424 -3.05501 D15 -1.00845 0.00002 -0.00315 0.00053 -0.00262 -1.01107 D16 3.10857 0.00003 -0.00592 0.00529 -0.00060 3.10797 D17 -0.00336 -0.00017 -0.00131 -0.00737 -0.00868 -0.01204 D18 -0.02752 0.00019 -0.01463 0.01193 -0.00266 -0.03018 D19 -3.13945 -0.00001 -0.01003 -0.00072 -0.01075 3.13299 D20 -3.09372 -0.00019 0.00729 -0.02489 -0.01765 -3.11137 D21 -0.00055 -0.00013 -0.00098 -0.01055 -0.01151 -0.01206 D22 0.01735 0.00003 0.00257 -0.01185 -0.00931 0.00805 D23 3.11053 0.00009 -0.00570 0.00249 -0.00316 3.10736 D24 3.11329 0.00018 0.00628 -0.00231 0.00395 3.11725 D25 0.00209 0.00002 0.01420 -0.00145 0.01275 0.01484 D26 0.00338 -0.00004 0.01119 -0.01587 -0.00473 -0.00135 D27 -3.10783 -0.00020 0.01911 -0.01501 0.00407 -3.10375 D28 -0.08749 -0.00019 -0.00641 -0.00419 -0.01051 -0.09799 D29 3.08161 -0.00019 -0.00694 0.00929 0.00245 3.08406 D30 3.10453 -0.00025 0.00214 -0.01915 -0.01699 3.08755 D31 -0.00956 -0.00026 0.00161 -0.00567 -0.00403 -0.01358 D32 0.13408 0.00035 -0.00256 0.04465 0.04205 0.17613 D33 -1.95911 0.00004 0.01293 0.03931 0.05230 -1.90682 D34 2.45443 -0.00031 0.02307 0.03459 0.05787 2.51230 D35 -3.03374 0.00035 -0.00209 0.03174 0.02958 -3.00416 D36 1.15625 0.00004 0.01340 0.02641 0.03983 1.19608 D37 -0.71339 -0.00032 0.02354 0.02168 0.04540 -0.66799 D38 -0.11580 -0.00040 0.01663 -0.07403 -0.05742 -0.17322 D39 3.06350 -0.00033 0.05391 -0.10455 -0.05079 3.01271 D40 1.97406 -0.00025 0.00335 -0.06875 -0.06531 1.90876 D41 -1.12982 -0.00018 0.04063 -0.09927 -0.05868 -1.18850 D42 -2.41881 -0.00084 -0.01876 -0.06995 -0.08850 -2.50731 D43 0.76049 -0.00077 0.01852 -0.10048 -0.08187 0.67862 D44 0.61786 -0.00025 -0.14198 -0.03777 -0.17996 0.43790 D45 -2.56663 0.00011 -0.15351 -0.03471 -0.18842 -2.75505 D46 2.97395 -0.00026 -0.11782 -0.04429 -0.16208 2.81186 D47 -0.21055 0.00010 -0.12934 -0.04122 -0.17054 -0.38109 D48 -1.33541 -0.00051 -0.13635 -0.04330 -0.17947 -1.51488 D49 1.76327 -0.00015 -0.14787 -0.04023 -0.18792 1.57535 D50 0.04864 0.00022 -0.02055 0.05902 0.03847 0.08711 D51 -3.12399 0.00039 -0.02866 0.05817 0.02949 -3.09450 D52 -3.13199 0.00014 -0.05909 0.09058 0.03148 -3.10051 D53 -0.02144 0.00031 -0.06720 0.08973 0.02250 0.00105 D54 -0.48550 0.00006 -0.01919 0.00759 -0.01158 -0.49707 D55 -2.64004 0.00001 -0.01736 0.00330 -0.01406 -2.65410 D56 1.62747 0.00002 -0.01996 0.00384 -0.01613 1.61134 D57 2.68794 -0.00010 -0.01089 0.00852 -0.00233 2.68561 D58 0.53339 -0.00015 -0.00905 0.00422 -0.00481 0.52858 D59 -1.48228 -0.00015 -0.01166 0.00477 -0.00688 -1.48917 D60 0.96559 -0.00020 0.01242 -0.00659 0.00581 0.97141 D61 -1.16317 -0.00011 0.01316 -0.00595 0.00721 -1.15596 D62 3.08150 -0.00019 0.01195 -0.00694 0.00500 3.08650 D63 3.10475 -0.00004 0.00971 -0.00166 0.00804 3.11279 D64 0.97599 0.00005 0.01045 -0.00101 0.00943 0.98542 D65 -1.06253 -0.00003 0.00924 -0.00201 0.00722 -1.05530 D66 -1.13509 0.00007 0.01028 -0.00059 0.00968 -1.12541 D67 3.01933 0.00017 0.01102 0.00005 0.01107 3.03041 D68 0.98081 0.00009 0.00981 -0.00094 0.00886 0.98968 Item Value Threshold Converged? Maximum Force 0.001654 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.416683 0.001800 NO RMS Displacement 0.057336 0.001200 NO Predicted change in Energy=-2.947939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047094 -0.100012 -0.040440 2 6 0 -0.131634 -0.136475 1.465546 3 6 0 1.178215 -0.016581 2.254882 4 6 0 1.069109 -0.011034 3.666747 5 6 0 2.185668 0.128064 4.442653 6 6 0 3.513699 0.147136 3.805448 7 6 0 3.561889 0.242373 2.338423 8 6 0 2.427245 0.109336 1.570725 9 6 0 2.467286 0.144939 0.055874 10 6 0 1.295846 -0.628681 -0.566083 11 1 0 1.393116 -1.698445 -0.342204 12 1 0 1.330019 -0.531440 -1.654237 13 1 0 3.427393 -0.247262 -0.293284 14 1 0 2.425877 1.195478 -0.266982 15 1 0 4.537005 0.380103 1.880229 16 1 0 4.007856 -0.809568 4.077711 17 7 0 4.532940 1.153150 4.530969 18 8 0 4.291092 1.376758 5.696258 19 8 0 5.461609 1.533580 3.850901 20 1 0 2.138070 0.189508 5.524980 21 1 0 0.076657 -0.079431 4.100088 22 8 0 -1.160230 -0.250049 2.100150 23 1 0 -0.904724 -0.649761 -0.438133 24 1 0 -0.181888 0.950634 -0.343372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508797 0.000000 3 C 2.603237 1.533992 0.000000 4 C 3.872604 2.510540 1.416086 0.000000 5 C 5.013518 3.781936 2.412929 1.366777 0.000000 6 C 5.247017 4.340972 2.808121 2.453625 1.473113 7 C 4.336010 3.814126 2.399154 2.835950 2.516910 8 C 2.960073 2.572809 1.429685 2.500466 2.882131 9 C 2.528119 2.969975 2.554100 3.875259 4.395841 10 C 1.535995 2.531300 2.889004 4.283661 5.143139 11 H 2.172615 2.834179 3.101565 4.361654 5.182579 12 H 2.164928 3.467776 3.945800 5.352735 6.191861 13 H 3.486786 3.971452 3.406635 4.615100 4.910382 14 H 2.800929 3.364017 3.063584 4.332519 4.835053 15 H 4.993340 4.715401 3.402821 3.920578 3.486879 16 H 5.822822 4.940834 3.458092 3.072910 2.081515 17 N 6.591276 5.728718 4.219364 3.755041 2.562868 18 O 7.342371 6.304705 4.845046 4.052907 2.750196 19 O 6.939522 6.305820 4.826773 4.659806 3.613507 20 H 5.986039 4.662277 3.414284 2.153119 1.085114 21 H 4.142428 2.643379 2.149923 1.085092 2.146702 22 O 2.417376 1.213932 2.355158 2.735198 4.101868 23 H 1.093577 2.117811 3.462929 4.599351 5.829031 24 H 1.101724 2.111046 3.088091 4.309392 5.402590 6 7 8 9 10 6 C 0.000000 7 C 1.470903 0.000000 8 C 2.485115 1.376400 0.000000 9 C 3.892851 2.533314 1.515798 0.000000 10 C 4.962968 3.785478 2.527980 1.535445 0.000000 11 H 5.010595 3.956781 2.827860 2.170339 1.097260 12 H 5.919213 4.639113 3.466249 2.162255 1.093025 13 H 4.118568 2.680245 2.145225 1.094321 2.182520 14 H 4.343624 2.997844 2.134684 1.099810 2.166561 15 H 2.192692 1.086168 2.149464 2.768990 4.184160 16 H 1.110675 2.081006 3.102852 4.411304 5.380756 17 N 1.605396 2.565095 3.779755 5.030894 6.295526 18 O 2.385680 3.618511 4.701096 6.054550 7.225662 19 O 2.391369 2.750225 4.054015 5.029565 6.445053 20 H 2.202485 3.490588 3.965625 5.479187 6.203211 21 H 3.457080 3.918401 3.458117 4.703309 4.853993 22 O 4.991133 4.753700 3.644094 4.182577 3.644786 23 H 6.177822 5.334398 3.964058 3.499434 2.204387 24 H 5.613883 4.659348 3.343520 2.797618 2.174289 11 12 13 14 15 11 H 0.000000 12 H 1.757075 0.000000 13 H 2.499322 2.516333 0.000000 14 H 3.073604 2.471361 1.756481 0.000000 15 H 4.375340 4.858818 2.519718 3.119649 0.000000 16 H 5.211776 6.332724 4.445078 5.039764 2.554259 17 N 6.460488 7.166123 5.143618 5.240405 2.761167 18 O 7.370085 8.151009 6.265622 6.250769 3.951692 19 O 6.676882 7.186160 4.948100 5.127080 2.463524 20 H 6.208315 7.260432 5.975392 5.885715 4.367542 21 H 4.907976 5.906563 5.527867 5.120111 5.003364 22 O 3.818706 4.513972 5.174439 4.533544 5.736195 23 H 2.527649 2.546955 4.353185 3.811443 6.003984 24 H 3.081925 2.490135 3.803206 2.620347 5.247652 16 17 18 19 20 16 H 0.000000 17 N 2.081686 0.000000 18 O 2.734948 1.210945 0.000000 19 O 2.766800 1.212289 2.190899 0.000000 20 H 2.566874 2.766238 2.464631 3.956638 0.000000 21 H 3.998490 4.643639 4.736002 5.626865 2.520331 22 O 5.561737 6.347443 6.730186 7.077797 4.775086 23 H 6.674715 7.583578 8.290599 7.980788 6.746976 24 H 6.340208 6.784528 7.527699 7.055552 6.356027 21 22 23 24 21 H 0.000000 22 O 2.357700 0.000000 23 H 4.678017 2.582235 0.000000 24 H 4.568613 2.893025 1.758618 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.383819 -0.231041 0.374410 2 6 0 2.418812 0.913486 0.186554 3 6 0 0.942422 0.568452 -0.046586 4 6 0 0.049653 1.659769 -0.178074 5 6 0 -1.287632 1.437657 -0.352472 6 6 0 -1.777017 0.059226 -0.527094 7 6 0 -0.826476 -1.035559 -0.279154 8 6 0 0.516398 -0.795383 -0.096172 9 6 0 1.518552 -1.915457 0.100715 10 6 0 2.928834 -1.507386 -0.348923 11 1 0 2.944610 -1.350841 -1.434844 12 1 0 3.629096 -2.319906 -0.138809 13 1 0 1.178170 -2.807946 -0.433272 14 1 0 1.536069 -2.180756 1.167904 15 1 0 -1.219811 -2.047967 -0.288017 16 1 0 -2.094857 -0.030588 -1.587523 17 7 0 -3.204030 -0.182641 0.167479 18 8 0 -3.883982 0.810253 0.302438 19 8 0 -3.466816 -1.336833 0.429066 20 1 0 -2.009691 2.245968 -0.404781 21 1 0 0.456709 2.662219 -0.095470 22 8 0 2.723063 2.088442 0.209773 23 1 0 4.373132 0.108232 0.054934 24 1 0 3.452474 -0.417405 1.458084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5155083 0.4193863 0.3390717 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.0520485972 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.30D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000590 0.000475 0.004124 Ang= -0.48 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) = -667.096399548 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065034 0.000155398 0.000155899 2 6 0.001078267 -0.000214059 0.000531896 3 6 0.000092064 -0.000190829 -0.001721563 4 6 0.000527197 0.000400911 0.001392972 5 6 0.000991534 -0.000376920 -0.000304750 6 6 -0.000113144 0.002513142 0.000985575 7 6 0.000004914 -0.000872725 -0.000375651 8 6 -0.000443816 0.000756525 0.000500885 9 6 0.000063224 -0.000090221 0.000237151 10 6 -0.000135699 0.000065170 0.000088210 11 1 0.000026896 -0.000026406 -0.000050006 12 1 0.000007435 0.000034217 -0.000192535 13 1 0.000090237 -0.000139812 -0.000041688 14 1 0.000028163 0.000042510 0.000082726 15 1 0.000389057 0.000099279 0.000073236 16 1 -0.000281246 -0.000739331 -0.000155212 17 7 0.000620510 -0.000328067 -0.000775719 18 8 -0.000090972 -0.000060827 -0.001204699 19 8 -0.001953319 -0.000708268 0.000785656 20 1 -0.000197133 -0.000175104 0.000360358 21 1 -0.000131537 -0.000049048 -0.000061253 22 8 -0.000467059 -0.000024397 -0.000087355 23 1 -0.000027362 -0.000092960 -0.000103756 24 1 -0.000013177 0.000021821 -0.000120378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513142 RMS 0.000604907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002159482 RMS 0.000373456 Search for a local minimum. Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -2.46D-04 DEPred=-2.95D-04 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 8.4853D-01 1.4685D+00 Trust test= 8.35D-01 RLast= 4.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00119 0.00653 0.00689 0.00784 0.01109 Eigenvalues --- 0.01130 0.01469 0.01651 0.01967 0.02074 Eigenvalues --- 0.02677 0.02829 0.03385 0.03527 0.03671 Eigenvalues --- 0.04458 0.05035 0.05415 0.05619 0.06084 Eigenvalues --- 0.06865 0.07588 0.07930 0.08059 0.09380 Eigenvalues --- 0.09482 0.10582 0.12229 0.14042 0.15608 Eigenvalues --- 0.15993 0.16186 0.18824 0.20262 0.21154 Eigenvalues --- 0.21303 0.22470 0.24114 0.24369 0.25021 Eigenvalues --- 0.25409 0.26886 0.28115 0.28408 0.28851 Eigenvalues --- 0.29547 0.31210 0.31769 0.31875 0.31897 Eigenvalues --- 0.31942 0.31990 0.32010 0.32053 0.32338 Eigenvalues --- 0.33183 0.33241 0.34638 0.43653 0.47597 Eigenvalues --- 0.51085 0.55591 0.57152 0.75372 0.90560 Eigenvalues --- 0.99326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-8.44514277D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94905 0.22040 -0.20388 0.03442 Iteration 1 RMS(Cart)= 0.00800583 RMS(Int)= 0.00005683 Iteration 2 RMS(Cart)= 0.00005364 RMS(Int)= 0.00003719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85121 0.00015 -0.00001 0.00029 0.00029 2.85150 R2 2.90261 -0.00009 0.00006 -0.00012 -0.00005 2.90256 R3 2.06656 0.00011 -0.00009 0.00041 0.00032 2.06688 R4 2.08196 0.00006 -0.00008 0.00022 0.00014 2.08209 R5 2.89882 -0.00046 -0.00018 -0.00320 -0.00337 2.89545 R6 2.29400 0.00035 0.00013 0.00060 0.00072 2.29472 R7 2.67601 0.00123 0.00026 0.00223 0.00248 2.67850 R8 2.70171 -0.00051 0.00002 -0.00178 -0.00179 2.69992 R9 2.58283 -0.00039 -0.00004 -0.00085 -0.00087 2.58197 R10 2.05053 0.00010 -0.00008 0.00034 0.00026 2.05078 R11 2.78378 -0.00099 0.00045 -0.00306 -0.00258 2.78120 R12 2.05057 0.00036 -0.00020 0.00119 0.00099 2.05155 R13 2.77960 -0.00021 0.00000 -0.00046 -0.00045 2.77916 R14 2.09887 0.00047 -0.00016 0.00198 0.00182 2.10069 R15 3.03376 -0.00213 0.00107 -0.00875 -0.00768 3.02608 R16 2.60102 -0.00053 0.00028 0.00003 0.00030 2.60132 R17 2.05256 0.00033 -0.00011 0.00095 0.00084 2.05340 R18 2.86444 -0.00021 0.00015 -0.00021 -0.00006 2.86438 R19 2.90157 -0.00002 0.00001 0.00049 0.00049 2.90206 R20 2.06797 0.00014 -0.00018 0.00060 0.00042 2.06839 R21 2.07834 0.00001 0.00001 -0.00009 -0.00009 2.07825 R22 2.07352 0.00002 -0.00005 0.00009 0.00004 2.07356 R23 2.06552 0.00019 -0.00017 0.00073 0.00056 2.06608 R24 2.28835 -0.00115 0.00000 -0.00161 -0.00160 2.28675 R25 2.29089 -0.00216 0.00052 -0.00095 -0.00043 2.29047 A1 1.96303 -0.00008 0.00001 0.00002 0.00002 1.96305 A2 1.88272 0.00011 -0.00010 0.00001 -0.00009 1.88263 A3 1.86569 0.00006 -0.00026 0.00149 0.00122 1.86692 A4 1.96947 -0.00008 0.00039 -0.00153 -0.00113 1.96834 A5 1.91889 0.00001 -0.00015 0.00026 0.00011 1.91899 A6 1.85819 -0.00001 0.00008 -0.00009 -0.00001 1.85818 A7 2.05316 0.00005 0.00017 0.00045 0.00061 2.05377 A8 2.17917 -0.00039 0.00005 -0.00217 -0.00212 2.17705 A9 2.05086 0.00034 -0.00022 0.00170 0.00148 2.05234 A10 2.03482 0.00012 -0.00012 0.00067 0.00058 2.03539 A11 2.10207 -0.00001 -0.00001 -0.00015 -0.00017 2.10190 A12 2.14608 -0.00011 0.00009 -0.00046 -0.00038 2.14570 A13 2.09839 -0.00001 0.00014 0.00082 0.00099 2.09938 A14 2.05827 -0.00011 -0.00005 -0.00094 -0.00100 2.05726 A15 2.12573 0.00012 -0.00020 0.00033 0.00011 2.12584 A16 2.08545 -0.00044 -0.00014 -0.00143 -0.00150 2.08395 A17 2.13668 0.00003 -0.00004 -0.00058 -0.00066 2.13602 A18 2.06038 0.00041 0.00021 0.00188 0.00206 2.06243 A19 2.05081 0.00079 0.00070 0.00200 0.00266 2.05347 A20 1.85867 -0.00043 -0.00153 -0.00333 -0.00486 1.85381 A21 1.96599 0.00007 0.00280 0.00036 0.00312 1.96911 A22 1.86051 -0.00025 -0.00235 -0.00072 -0.00309 1.85742 A23 1.97073 -0.00081 0.00066 -0.00550 -0.00500 1.96573 A24 1.71785 0.00059 -0.00101 0.00840 0.00742 1.72527 A25 2.12119 -0.00018 0.00020 -0.00042 -0.00001 2.12118 A26 2.04694 -0.00014 -0.00036 -0.00148 -0.00167 2.04527 A27 2.11419 0.00033 -0.00006 0.00187 0.00198 2.11617 A28 2.05082 -0.00002 0.00015 -0.00030 -0.00018 2.05064 A29 2.09831 0.00019 -0.00008 0.00170 0.00160 2.09991 A30 2.13337 -0.00016 -0.00009 -0.00111 -0.00118 2.13219 A31 1.95285 -0.00003 -0.00069 0.00199 0.00128 1.95412 A32 1.91094 0.00008 -0.00031 0.00042 0.00011 1.91105 A33 1.89106 -0.00011 0.00095 -0.00249 -0.00153 1.88953 A34 1.93858 -0.00005 -0.00010 -0.00057 -0.00066 1.93792 A35 1.91095 0.00009 0.00018 -0.00000 0.00018 1.91114 A36 1.85637 0.00002 0.00004 0.00051 0.00055 1.85693 A37 1.93372 -0.00007 -0.00002 0.00054 0.00050 1.93422 A38 1.92116 0.00000 0.00002 -0.00024 -0.00022 1.92095 A39 1.91496 0.00006 0.00000 -0.00001 -0.00000 1.91496 A40 1.91871 -0.00001 0.00012 -0.00047 -0.00035 1.91836 A41 1.91196 0.00005 -0.00020 0.00028 0.00008 1.91204 A42 1.86198 -0.00002 0.00008 -0.00012 -0.00003 1.86195 A43 2.00844 0.00009 0.00170 0.00017 0.00188 2.01032 A44 2.01471 -0.00054 -0.00077 -0.00278 -0.00354 2.01117 A45 2.25864 0.00048 -0.00090 0.00288 0.00199 2.26063 D1 0.49367 0.00010 -0.00121 0.00589 0.00467 0.49834 D2 -2.65164 0.00001 -0.00037 -0.00027 -0.00064 -2.65228 D3 2.67681 0.00001 -0.00078 0.00395 0.00317 2.67998 D4 -0.46850 -0.00007 0.00007 -0.00221 -0.00214 -0.47063 D5 -1.61399 0.00009 -0.00086 0.00458 0.00372 -1.61027 D6 1.52389 0.00000 -0.00001 -0.00159 -0.00159 1.52230 D7 -0.97456 0.00006 0.00027 0.00117 0.00144 -0.97312 D8 1.15136 0.00000 0.00042 0.00077 0.00119 1.15255 D9 -3.08788 0.00001 0.00053 0.00048 0.00102 -3.08687 D10 -3.10942 0.00004 0.00010 0.00230 0.00240 -3.10702 D11 -0.98350 -0.00002 0.00024 0.00190 0.00215 -0.98135 D12 1.06044 -0.00001 0.00036 0.00162 0.00198 1.06242 D13 1.10225 0.00010 -0.00016 0.00323 0.00307 1.10532 D14 -3.05501 0.00004 -0.00001 0.00283 0.00282 -3.05219 D15 -1.01107 0.00005 0.00011 0.00254 0.00265 -1.00842 D16 3.10797 -0.00008 -0.00178 -0.00231 -0.00411 3.10387 D17 -0.01204 -0.00009 0.00010 -0.00519 -0.00509 -0.01713 D18 -0.03018 -0.00000 -0.00256 0.00339 0.00082 -0.02936 D19 3.13299 -0.00001 -0.00069 0.00052 -0.00016 3.13283 D20 -3.11137 -0.00001 0.00416 -0.00535 -0.00120 -3.11257 D21 -0.01206 0.00002 0.00122 0.00006 0.00128 -0.01078 D22 0.00805 0.00000 0.00222 -0.00239 -0.00018 0.00786 D23 3.10736 0.00003 -0.00071 0.00302 0.00229 3.10965 D24 3.11725 0.00013 0.00135 0.00604 0.00739 3.12464 D25 0.01484 0.00001 0.00197 -0.00236 -0.00038 0.01446 D26 -0.00135 0.00012 0.00335 0.00297 0.00633 0.00499 D27 -3.10375 -0.00001 0.00398 -0.00543 -0.00144 -3.10519 D28 -0.09799 0.00003 -0.00025 0.00142 0.00116 -0.09683 D29 3.08406 0.00000 -0.00163 0.00551 0.00389 3.08795 D30 3.08755 0.00001 0.00281 -0.00418 -0.00139 3.08616 D31 -0.01358 -0.00002 0.00142 -0.00008 0.00134 -0.01224 D32 0.17613 -0.00008 -0.00668 -0.00092 -0.00760 0.16853 D33 -1.90682 0.00008 -0.00287 0.00129 -0.00157 -1.90839 D34 2.51230 -0.00041 -0.00218 -0.00693 -0.00903 2.50327 D35 -3.00416 -0.00006 -0.00536 -0.00488 -0.01027 -3.01443 D36 1.19608 0.00010 -0.00155 -0.00268 -0.00424 1.19183 D37 -0.66799 -0.00040 -0.00087 -0.01090 -0.01170 -0.67969 D38 -0.17322 0.00018 0.01251 0.00149 0.01400 -0.15922 D39 3.01271 0.00003 0.00288 0.00233 0.00524 3.01795 D40 1.90876 -0.00008 0.00912 -0.00209 0.00703 1.91579 D41 -1.18850 -0.00023 -0.00051 -0.00125 -0.00173 -1.19023 D42 -2.50731 0.00012 0.00688 0.00494 0.01187 -2.49544 D43 0.67862 -0.00003 -0.00275 0.00578 0.00311 0.68173 D44 0.43790 -0.00041 -0.01155 -0.00416 -0.01576 0.42214 D45 -2.75505 -0.00001 -0.01006 0.00079 -0.00932 -2.76437 D46 2.81186 0.00000 -0.00727 -0.00649 -0.01372 2.79814 D47 -0.38109 0.00040 -0.00578 -0.00153 -0.00728 -0.38837 D48 -1.51488 -0.00025 -0.01031 -0.00479 -0.01509 -1.52997 D49 1.57535 0.00015 -0.00882 0.00016 -0.00864 1.56671 D50 0.08711 -0.00027 -0.01073 -0.00267 -0.01338 0.07374 D51 -3.09450 -0.00014 -0.01137 0.00598 -0.00538 -3.09989 D52 -3.10051 -0.00013 -0.00079 -0.00363 -0.00436 -3.10487 D53 0.00105 0.00000 -0.00143 0.00502 0.00363 0.00469 D54 -0.49707 0.00006 -0.00267 0.00845 0.00579 -0.49129 D55 -2.65410 0.00009 -0.00184 0.00751 0.00567 -2.64843 D56 1.61134 0.00008 -0.00224 0.00804 0.00579 1.61713 D57 2.68561 -0.00007 -0.00201 -0.00038 -0.00238 2.68323 D58 0.52858 -0.00004 -0.00118 -0.00133 -0.00250 0.52608 D59 -1.48917 -0.00005 -0.00159 -0.00079 -0.00237 -1.49154 D60 0.97141 -0.00013 0.00156 -0.00829 -0.00673 0.96468 D61 -1.15596 -0.00008 0.00147 -0.00802 -0.00655 -1.16251 D62 3.08650 -0.00007 0.00142 -0.00777 -0.00635 3.08014 D63 3.11279 -0.00008 0.00059 -0.00674 -0.00615 3.10664 D64 0.98542 -0.00003 0.00050 -0.00647 -0.00597 0.97945 D65 -1.05530 -0.00002 0.00045 -0.00622 -0.00577 -1.06108 D66 -1.12541 -0.00003 0.00069 -0.00645 -0.00575 -1.13117 D67 3.03041 0.00002 0.00060 -0.00618 -0.00558 3.02483 D68 0.98968 0.00003 0.00055 -0.00593 -0.00538 0.98430 Item Value Threshold Converged? Maximum Force 0.002159 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.051795 0.001800 NO RMS Displacement 0.008004 0.001200 NO Predicted change in Energy=-4.233974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045688 -0.096408 -0.038396 2 6 0 -0.128975 -0.139559 1.467636 3 6 0 1.178995 -0.018237 2.256404 4 6 0 1.070314 -0.013906 3.669623 5 6 0 2.185959 0.124957 4.446074 6 6 0 3.512103 0.146495 3.808170 7 6 0 3.562488 0.234451 2.341000 8 6 0 2.427117 0.109005 1.572817 9 6 0 2.469733 0.144272 0.058060 10 6 0 1.296306 -0.623859 -0.567588 11 1 0 1.392103 -1.694989 -0.349571 12 1 0 1.330030 -0.520772 -1.655518 13 1 0 3.428844 -0.252202 -0.289710 14 1 0 2.433475 1.195399 -0.263342 15 1 0 4.539576 0.368913 1.884986 16 1 0 4.004200 -0.811755 4.082649 17 7 0 4.527996 1.158272 4.521291 18 8 0 4.281243 1.404167 5.680162 19 8 0 5.457303 1.526186 3.835635 20 1 0 2.137242 0.181781 5.529126 21 1 0 0.077677 -0.085549 4.102357 22 8 0 -1.158855 -0.254575 2.100629 23 1 0 -0.903462 -0.645046 -0.437773 24 1 0 -0.180705 0.955278 -0.337869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508950 0.000000 3 C 2.602318 1.532207 0.000000 4 C 3.873199 2.510544 1.417399 0.000000 5 C 5.013952 3.781532 2.414361 1.366317 0.000000 6 C 5.245278 4.337900 2.806868 2.450970 1.471748 7 C 4.334734 3.811765 2.398343 2.835110 2.517569 8 C 2.958540 2.570303 1.428737 2.500523 2.883404 9 C 2.528749 2.969975 2.554433 3.876439 4.397223 10 C 1.535968 2.531425 2.890583 4.286849 5.146748 11 H 2.172450 2.834658 3.106126 4.368468 5.190436 12 H 2.165125 3.468156 3.946958 5.355510 6.195079 13 H 3.487090 3.969765 3.405768 4.614733 4.910668 14 H 2.804570 3.368167 3.065249 4.334609 4.835877 15 H 4.994053 4.714668 3.403137 3.920109 3.486860 16 H 5.822054 4.936930 3.456389 3.068361 2.077380 17 N 6.579023 5.718090 4.210665 3.748987 2.560963 18 O 7.326388 6.291144 4.834181 4.045153 2.747647 19 O 6.922704 6.291950 4.814887 4.652431 3.610785 20 H 5.986641 4.662050 3.415986 2.152761 1.085636 21 H 4.142604 2.643365 2.150575 1.085228 2.146464 22 O 2.416523 1.214315 2.354923 2.736578 4.102797 23 H 1.093747 2.118001 3.462384 4.600525 5.830042 24 H 1.101797 2.112154 3.086546 4.308638 5.401541 6 7 8 9 10 6 C 0.000000 7 C 1.470667 0.000000 8 C 2.485036 1.376557 0.000000 9 C 3.892283 2.532600 1.515766 0.000000 10 C 4.964923 3.785785 2.529260 1.535706 0.000000 11 H 5.017198 3.958849 2.832177 2.170330 1.097283 12 H 5.921028 4.639653 3.467327 2.162765 1.093322 13 H 4.118072 2.678681 2.145445 1.094545 2.182444 14 H 4.340604 2.996780 2.133488 1.099765 2.166892 15 H 2.191759 1.086614 2.151159 2.769905 4.185632 16 H 1.111639 2.079182 3.103908 4.412016 5.384487 17 N 1.601334 2.557209 3.769370 5.018473 6.286215 18 O 2.382786 3.610380 4.688871 6.039614 7.215063 19 O 2.384975 2.737305 4.038660 5.010522 6.428450 20 H 2.202993 3.492599 3.967582 5.481289 6.206945 21 H 3.454804 3.917739 3.457787 4.704369 4.856256 22 O 4.989429 4.752684 3.642797 4.183039 3.644663 23 H 6.176713 5.332898 3.962805 3.499617 2.203697 24 H 5.610757 4.659123 3.341801 2.799877 2.174398 11 12 13 14 15 11 H 0.000000 12 H 1.757309 0.000000 13 H 2.496704 2.518447 0.000000 14 H 3.073473 2.470017 1.756987 0.000000 15 H 4.377159 4.860853 2.519686 3.119945 0.000000 16 H 5.219935 6.337382 4.445409 5.038202 2.551533 17 N 6.457571 7.155357 5.132573 5.223132 2.751967 18 O 7.369504 8.138012 6.253761 6.227606 3.942315 19 O 6.664666 7.167787 4.929075 5.104368 2.446739 20 H 6.215834 7.263903 5.976240 5.887942 4.368751 21 H 4.913011 5.908547 5.527056 5.123469 5.003179 22 O 3.819119 4.513762 5.173075 4.538240 5.736493 23 H 2.525823 2.546926 4.352600 3.814815 6.004164 24 H 3.081847 2.489426 3.806464 2.626242 5.250329 16 17 18 19 20 16 H 0.000000 17 N 2.085132 0.000000 18 O 2.745745 1.210097 0.000000 19 O 2.763782 1.212063 2.190956 0.000000 20 H 2.562215 2.772178 2.472606 3.962089 0.000000 21 H 3.993162 4.639820 4.730612 5.622207 2.519711 22 O 5.558416 6.340033 6.720056 7.067879 4.775904 23 H 6.674365 7.572648 8.277051 7.964647 6.747845 24 H 6.338518 6.769380 7.505144 7.037841 6.355534 21 22 23 24 21 H 0.000000 22 O 2.358918 0.000000 23 H 4.678509 2.580926 0.000000 24 H 4.567898 2.892541 1.758805 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.378472 -0.232161 0.380572 2 6 0 2.415021 0.912540 0.184741 3 6 0 0.940084 0.569256 -0.048446 4 6 0 0.047226 1.661895 -0.182474 5 6 0 -1.289665 1.441674 -0.358677 6 6 0 -1.778465 0.064215 -0.531078 7 6 0 -0.828742 -1.032373 -0.289456 8 6 0 0.513199 -0.793346 -0.097181 9 6 0 1.512613 -1.915753 0.100110 10 6 0 2.926408 -1.510182 -0.341577 11 1 0 2.949000 -1.356759 -1.427845 12 1 0 3.624742 -2.323020 -0.124830 13 1 0 1.173032 -2.806081 -0.438434 14 1 0 1.523904 -2.183623 1.166694 15 1 0 -1.224845 -2.044133 -0.302651 16 1 0 -2.094760 -0.022274 -1.593255 17 7 0 -3.196981 -0.183702 0.169364 18 8 0 -3.873633 0.807090 0.326870 19 8 0 -3.454669 -1.341464 0.418928 20 1 0 -2.009833 2.252014 -0.416247 21 1 0 0.456082 2.663965 -0.102394 22 8 0 2.722306 2.087115 0.207396 23 1 0 4.369412 0.105308 0.063655 24 1 0 3.443191 -0.415997 1.464994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5126692 0.4208196 0.3400109 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.5520436623 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000364 -0.000074 0.000035 Ang= -0.04 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) = -667.096444878 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014747 -0.000139696 -0.000005869 2 6 -0.000028134 0.000396680 0.000127127 3 6 0.000134663 -0.000126849 -0.000437555 4 6 -0.000089776 0.000162890 0.000649943 5 6 0.000186653 -0.000128545 0.000005985 6 6 0.000566759 0.000943714 0.000691765 7 6 -0.000406056 -0.000081563 -0.000597720 8 6 0.000293716 -0.000157964 0.000139599 9 6 -0.000056038 -0.000038056 0.000107885 10 6 -0.000025369 0.000078467 0.000041095 11 1 0.000018934 -0.000006746 -0.000043449 12 1 0.000042935 0.000012819 0.000006954 13 1 -0.000007544 -0.000007938 0.000022585 14 1 0.000051924 0.000046061 -0.000032521 15 1 -0.000049110 0.000007828 0.000081600 16 1 -0.000076006 -0.000178939 -0.000064801 17 7 0.000144374 -0.000608314 -0.001738886 18 8 0.000130872 0.000175942 0.000080041 19 8 -0.000730834 -0.000121325 0.001146903 20 1 -0.000080091 0.000007972 -0.000042712 21 1 -0.000048632 -0.000038823 -0.000107109 22 8 -0.000002949 -0.000190840 -0.000023983 23 1 0.000022844 0.000007297 -0.000035646 24 1 -0.000007884 -0.000014071 0.000028770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738886 RMS 0.000348840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001246080 RMS 0.000167398 Search for a local minimum. Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -4.53D-05 DEPred=-4.23D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-02 DXNew= 1.4270D+00 1.6267D-01 Trust test= 1.07D+00 RLast= 5.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00101 0.00647 0.00696 0.00773 0.01104 Eigenvalues --- 0.01125 0.01522 0.01640 0.01955 0.02091 Eigenvalues --- 0.02654 0.02826 0.03389 0.03512 0.03669 Eigenvalues --- 0.04451 0.05036 0.05160 0.05622 0.06076 Eigenvalues --- 0.06896 0.07652 0.07938 0.08069 0.09395 Eigenvalues --- 0.09473 0.10583 0.12242 0.15000 0.15589 Eigenvalues --- 0.16011 0.16375 0.18813 0.20311 0.21136 Eigenvalues --- 0.21174 0.22473 0.24087 0.24419 0.24952 Eigenvalues --- 0.26191 0.27093 0.28395 0.28559 0.28833 Eigenvalues --- 0.29563 0.31197 0.31816 0.31868 0.31932 Eigenvalues --- 0.31968 0.32000 0.32010 0.32074 0.32490 Eigenvalues --- 0.33240 0.33492 0.34926 0.43441 0.47561 Eigenvalues --- 0.51088 0.55674 0.56739 0.75020 0.86785 Eigenvalues --- 0.99183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-2.30996403D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33372 -0.20623 -0.07709 -0.05761 0.00721 Iteration 1 RMS(Cart)= 0.00893759 RMS(Int)= 0.00013136 Iteration 2 RMS(Cart)= 0.00013871 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85150 0.00005 0.00013 0.00019 0.00033 2.85183 R2 2.90256 -0.00001 0.00015 -0.00008 0.00008 2.90263 R3 2.06688 -0.00001 0.00003 0.00005 0.00008 2.06696 R4 2.08209 -0.00002 -0.00000 -0.00000 -0.00000 2.08209 R5 2.89545 -0.00001 -0.00181 0.00081 -0.00100 2.89445 R6 2.29472 0.00001 0.00039 -0.00023 0.00016 2.29488 R7 2.67850 0.00040 0.00100 0.00025 0.00126 2.67975 R8 2.69992 -0.00003 -0.00108 0.00033 -0.00076 2.69917 R9 2.58197 -0.00004 -0.00026 0.00008 -0.00017 2.58180 R10 2.05078 0.00000 0.00003 0.00007 0.00010 2.05088 R11 2.78120 0.00000 -0.00123 0.00003 -0.00119 2.78001 R12 2.05155 -0.00004 0.00012 -0.00002 0.00010 2.05165 R13 2.77916 0.00021 -0.00055 0.00094 0.00039 2.77955 R14 2.10069 0.00010 0.00105 0.00005 0.00110 2.10179 R15 3.02608 -0.00087 -0.00044 -0.00276 -0.00319 3.02289 R16 2.60132 -0.00046 0.00078 -0.00184 -0.00107 2.60024 R17 2.05340 -0.00008 0.00013 -0.00018 -0.00006 2.05335 R18 2.86438 -0.00014 0.00013 -0.00066 -0.00054 2.86384 R19 2.90206 -0.00009 0.00030 -0.00042 -0.00012 2.90195 R20 2.06839 -0.00001 0.00003 0.00006 0.00010 2.06849 R21 2.07825 0.00005 -0.00010 0.00025 0.00015 2.07841 R22 2.07356 -0.00000 -0.00003 0.00007 0.00004 2.07360 R23 2.06608 -0.00000 0.00008 0.00008 0.00016 2.06624 R24 2.28675 0.00009 -0.00087 0.00064 -0.00023 2.28652 R25 2.29047 -0.00125 0.00063 -0.00222 -0.00159 2.28888 A1 1.96305 0.00002 -0.00015 0.00087 0.00071 1.96376 A2 1.88263 0.00004 -0.00025 0.00067 0.00042 1.88305 A3 1.86692 -0.00005 0.00041 -0.00070 -0.00028 1.86663 A4 1.96834 -0.00004 -0.00009 -0.00048 -0.00057 1.96777 A5 1.91899 0.00002 -0.00006 -0.00011 -0.00017 1.91882 A6 1.85818 0.00000 0.00019 -0.00032 -0.00014 1.85804 A7 2.05377 -0.00006 0.00034 -0.00017 0.00017 2.05394 A8 2.17705 -0.00000 -0.00079 0.00006 -0.00073 2.17631 A9 2.05234 0.00006 0.00044 0.00016 0.00060 2.05293 A10 2.03539 -0.00002 0.00039 -0.00037 0.00004 2.03543 A11 2.10190 -0.00001 -0.00002 0.00002 -0.00001 2.10188 A12 2.14570 0.00003 -0.00035 0.00034 -0.00002 2.14568 A13 2.09938 -0.00012 0.00071 -0.00072 -0.00000 2.09937 A14 2.05726 -0.00006 -0.00029 -0.00046 -0.00075 2.05651 A15 2.12584 0.00018 -0.00039 0.00122 0.00082 2.12666 A16 2.08395 -0.00001 -0.00107 0.00044 -0.00063 2.08332 A17 2.13602 -0.00008 -0.00038 -0.00043 -0.00082 2.13520 A18 2.06243 0.00009 0.00138 0.00005 0.00142 2.06385 A19 2.05347 0.00002 0.00104 -0.00022 0.00076 2.05423 A20 1.85381 -0.00005 -0.00235 -0.00053 -0.00287 1.85093 A21 1.96911 -0.00011 0.00561 -0.00280 0.00281 1.97192 A22 1.85742 -0.00006 -0.00265 0.00014 -0.00253 1.85489 A23 1.96573 0.00013 -0.00261 0.00259 -0.00010 1.96563 A24 1.72527 0.00007 0.00018 0.00103 0.00120 1.72647 A25 2.12118 0.00005 -0.00023 0.00001 -0.00022 2.12096 A26 2.04527 -0.00008 -0.00088 -0.00001 -0.00084 2.04443 A27 2.11617 0.00003 0.00114 -0.00002 0.00117 2.11734 A28 2.05064 0.00004 -0.00016 0.00021 0.00003 2.05067 A29 2.09991 0.00006 0.00058 0.00009 0.00066 2.10058 A30 2.13219 -0.00010 -0.00037 -0.00035 -0.00070 2.13148 A31 1.95412 -0.00000 -0.00020 0.00055 0.00034 1.95446 A32 1.91105 -0.00000 0.00023 -0.00041 -0.00017 1.91088 A33 1.88953 -0.00000 -0.00031 0.00008 -0.00023 1.88930 A34 1.93792 0.00000 0.00010 -0.00031 -0.00020 1.93771 A35 1.91114 0.00002 -0.00016 0.00045 0.00029 1.91142 A36 1.85693 -0.00001 0.00035 -0.00039 -0.00004 1.85689 A37 1.93422 0.00002 -0.00019 0.00074 0.00054 1.93476 A38 1.92095 -0.00001 -0.00006 0.00017 0.00011 1.92105 A39 1.91496 0.00003 0.00001 0.00014 0.00016 1.91511 A40 1.91836 -0.00001 -0.00006 -0.00013 -0.00019 1.91817 A41 1.91204 -0.00003 0.00011 -0.00050 -0.00039 1.91165 A42 1.86195 -0.00001 0.00019 -0.00046 -0.00027 1.86168 A43 2.01032 -0.00010 0.00241 -0.00249 -0.00008 2.01024 A44 2.01117 0.00068 -0.00319 0.00487 0.00169 2.01285 A45 2.26063 -0.00059 0.00083 -0.00247 -0.00164 2.25899 D1 0.49834 -0.00004 0.00177 -0.00261 -0.00084 0.49750 D2 -2.65228 0.00006 0.00061 0.00451 0.00512 -2.64716 D3 2.67998 -0.00005 0.00137 -0.00214 -0.00077 2.67921 D4 -0.47063 0.00006 0.00021 0.00498 0.00518 -0.46545 D5 -1.61027 -0.00005 0.00166 -0.00254 -0.00087 -1.61115 D6 1.52230 0.00005 0.00051 0.00458 0.00509 1.52738 D7 -0.97312 0.00003 0.00016 0.00250 0.00266 -0.97046 D8 1.15255 0.00003 -0.00008 0.00294 0.00286 1.15541 D9 -3.08687 0.00004 0.00014 0.00255 0.00269 -3.08418 D10 -3.10702 -0.00001 0.00068 0.00132 0.00200 -3.10502 D11 -0.98135 -0.00001 0.00044 0.00176 0.00220 -0.97915 D12 1.06242 -0.00000 0.00065 0.00138 0.00203 1.06444 D13 1.10532 0.00000 0.00054 0.00211 0.00265 1.10797 D14 -3.05219 -0.00000 0.00031 0.00255 0.00285 -3.04934 D15 -1.00842 0.00001 0.00052 0.00216 0.00268 -1.00574 D16 3.10387 -0.00001 -0.00197 0.00071 -0.00125 3.10262 D17 -0.01713 -0.00000 -0.00291 0.00154 -0.00137 -0.01849 D18 -0.02936 -0.00010 -0.00089 -0.00588 -0.00678 -0.03613 D19 3.13283 -0.00010 -0.00183 -0.00506 -0.00689 3.12594 D20 -3.11257 -0.00001 -0.00173 0.00036 -0.00138 -3.11395 D21 -0.01078 0.00003 -0.00088 0.00140 0.00052 -0.01026 D22 0.00786 -0.00002 -0.00077 -0.00050 -0.00127 0.00660 D23 3.10965 0.00003 0.00009 0.00055 0.00064 3.11029 D24 3.12464 -0.00001 0.00343 -0.00188 0.00154 3.12618 D25 0.01446 0.00002 0.00230 -0.00032 0.00199 0.01645 D26 0.00499 -0.00000 0.00242 -0.00100 0.00142 0.00641 D27 -3.10519 0.00003 0.00129 0.00057 0.00187 -3.10333 D28 -0.09683 0.00005 -0.00121 0.00141 0.00021 -0.09662 D29 3.08795 0.00004 0.00116 -0.00000 0.00117 3.08912 D30 3.08616 0.00001 -0.00210 0.00036 -0.00174 3.08443 D31 -0.01224 -0.00000 0.00027 -0.00105 -0.00078 -0.01302 D32 0.16853 -0.00005 0.00161 -0.00094 0.00066 0.16919 D33 -1.90839 0.00005 0.00619 -0.00058 0.00562 -1.90277 D34 2.50327 0.00005 0.00475 -0.00028 0.00452 2.50779 D35 -3.01443 -0.00005 -0.00069 0.00040 -0.00031 -3.01474 D36 1.19183 0.00006 0.00389 0.00077 0.00465 1.19649 D37 -0.67969 0.00006 0.00245 0.00106 0.00356 -0.67614 D38 -0.15922 0.00002 0.00001 -0.00052 -0.00052 -0.15975 D39 3.01795 0.00001 -0.00422 0.00002 -0.00420 3.01375 D40 1.91579 -0.00008 -0.00443 -0.00124 -0.00567 1.91011 D41 -1.19023 -0.00009 -0.00865 -0.00070 -0.00935 -1.19958 D42 -2.49544 0.00002 -0.00685 0.00117 -0.00564 -2.50108 D43 0.68173 0.00002 -0.01107 0.00171 -0.00932 0.67241 D44 0.42214 -0.00007 -0.03479 0.00043 -0.03437 0.38777 D45 -2.76437 -0.00007 -0.03353 -0.00145 -0.03499 -2.79937 D46 2.79814 -0.00002 -0.03027 -0.00012 -0.03039 2.76775 D47 -0.38837 -0.00002 -0.02901 -0.00200 -0.03101 -0.41938 D48 -1.52997 -0.00001 -0.03412 0.00144 -0.03268 -1.56264 D49 1.56671 -0.00001 -0.03287 -0.00044 -0.03330 1.53341 D50 0.07374 -0.00000 -0.00203 0.00146 -0.00057 0.07317 D51 -3.09989 -0.00003 -0.00086 -0.00013 -0.00100 -3.10089 D52 -3.10487 0.00000 0.00230 0.00089 0.00321 -3.10166 D53 0.00469 -0.00003 0.00347 -0.00070 0.00279 0.00748 D54 -0.49129 -0.00002 -0.00056 0.00025 -0.00031 -0.49159 D55 -2.64843 -0.00001 -0.00071 0.00056 -0.00016 -2.64859 D56 1.61713 0.00001 -0.00109 0.00120 0.00011 1.61724 D57 2.68323 0.00002 -0.00174 0.00188 0.00014 2.68337 D58 0.52608 0.00002 -0.00190 0.00219 0.00029 0.52638 D59 -1.49154 0.00004 -0.00227 0.00283 0.00056 -1.49098 D60 0.96468 -0.00002 -0.00092 -0.00132 -0.00224 0.96244 D61 -1.16251 -0.00002 -0.00068 -0.00193 -0.00261 -1.16512 D62 3.08014 0.00001 -0.00095 -0.00100 -0.00194 3.07820 D63 3.10664 -0.00003 -0.00069 -0.00168 -0.00237 3.10427 D64 0.97945 -0.00003 -0.00045 -0.00229 -0.00274 0.97671 D65 -1.06108 0.00001 -0.00072 -0.00136 -0.00208 -1.06315 D66 -1.13117 -0.00003 -0.00029 -0.00207 -0.00236 -1.13353 D67 3.02483 -0.00003 -0.00005 -0.00268 -0.00273 3.02210 D68 0.98430 0.00000 -0.00032 -0.00175 -0.00207 0.98223 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.064275 0.001800 NO RMS Displacement 0.008937 0.001200 NO Predicted change in Energy=-1.154024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046387 -0.098623 -0.037519 2 6 0 -0.128856 -0.142003 1.468724 3 6 0 1.178637 -0.017799 2.256808 4 6 0 1.070260 -0.012183 3.670714 5 6 0 2.185998 0.127652 4.446698 6 6 0 3.510988 0.149073 3.807847 7 6 0 3.561157 0.236739 2.340445 8 6 0 2.426058 0.110582 1.572991 9 6 0 2.469040 0.146883 0.058556 10 6 0 1.296696 -0.621743 -0.568360 11 1 0 1.394936 -1.693280 -0.353350 12 1 0 1.330133 -0.515814 -1.656108 13 1 0 3.428638 -0.248687 -0.289061 14 1 0 2.432343 1.198357 -0.261933 15 1 0 4.538082 0.375097 1.885320 16 1 0 3.998967 -0.812743 4.079550 17 7 0 4.531367 1.154623 4.519576 18 8 0 4.267917 1.427625 5.668533 19 8 0 5.480312 1.492173 3.846801 20 1 0 2.136746 0.184327 5.529785 21 1 0 0.077518 -0.085520 4.103056 22 8 0 -1.158092 -0.265319 2.101359 23 1 0 -0.902568 -0.649806 -0.436928 24 1 0 -0.184871 0.952708 -0.336654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509123 0.000000 3 C 2.602143 1.531678 0.000000 4 C 3.873675 2.510675 1.418065 0.000000 5 C 5.014274 3.781480 2.414861 1.366227 0.000000 6 C 5.244341 4.336436 2.805963 2.449889 1.471117 7 C 4.333769 3.810451 2.397537 2.834808 2.517789 8 C 2.958124 2.569486 1.428337 2.500739 2.883766 9 C 2.529205 2.970032 2.554324 3.876799 4.397303 10 C 1.536008 2.532205 2.891411 4.288657 5.148131 11 H 2.172578 2.836963 3.109172 4.373167 5.194424 12 H 2.165338 3.468856 3.947389 5.356884 6.196031 13 H 3.487348 3.969503 3.405475 4.614942 4.910519 14 H 2.806532 3.369196 3.065105 4.334327 4.835111 15 H 4.993904 4.713942 3.402682 3.919617 3.486285 16 H 5.815936 4.930033 3.450882 3.063554 2.075090 17 N 6.579785 5.718969 4.211353 3.749835 2.561392 18 O 7.314484 6.279628 4.824186 4.036005 2.741750 19 O 6.939955 6.307816 4.828303 4.662901 3.615839 20 H 5.986736 4.661723 3.416315 2.152244 1.085687 21 H 4.142449 2.643006 2.150740 1.085281 2.146910 22 O 2.416294 1.214397 2.354937 2.737244 4.103411 23 H 1.093790 2.118491 3.462233 4.601232 5.830393 24 H 1.101797 2.112089 3.086597 4.308754 5.402055 6 7 8 9 10 6 C 0.000000 7 C 1.470874 0.000000 8 C 2.484579 1.375990 0.000000 9 C 3.891380 2.531365 1.515480 0.000000 10 C 4.964719 3.784960 2.529258 1.535643 0.000000 11 H 5.018716 3.959043 2.833360 2.170154 1.097303 12 H 5.920558 4.638560 3.467061 2.162487 1.093405 13 H 4.116995 2.677219 2.145106 1.094596 2.182282 14 H 4.339076 2.995214 2.133130 1.099845 2.167107 15 H 2.191374 1.086584 2.151316 2.769491 4.185788 16 H 1.112222 2.077878 3.099904 4.407941 5.379760 17 N 1.599644 2.555861 3.768913 5.016914 6.285353 18 O 2.381132 3.604703 4.679798 6.028938 7.206032 19 O 2.384046 2.743789 4.050614 5.022784 6.439327 20 H 2.203373 3.493362 3.968042 5.481438 6.208285 21 H 3.454113 3.917446 3.457647 4.704398 4.857577 22 O 4.988399 4.751897 3.642335 4.183186 3.644231 23 H 6.175419 5.331473 3.962035 3.499709 2.203367 24 H 5.610890 4.659634 3.342585 2.801569 2.174310 11 12 13 14 15 11 H 0.000000 12 H 1.757215 0.000000 13 H 2.495381 2.518710 0.000000 14 H 3.073457 2.469205 1.757065 0.000000 15 H 4.378264 4.860697 2.519505 3.118108 0.000000 16 H 5.216026 6.333136 4.441643 5.034612 2.552695 17 N 6.457024 7.153833 5.129159 5.222130 2.747182 18 O 7.365945 8.127601 6.245585 6.212272 3.936179 19 O 6.669234 7.178998 4.934097 5.124270 2.446030 20 H 6.219885 7.264839 5.976241 5.887244 4.368630 21 H 4.917320 5.909498 5.526963 5.123150 5.002714 22 O 3.818720 4.513599 5.172280 4.540784 5.736131 23 H 2.524747 2.547413 4.352253 3.816800 6.003660 24 H 3.081773 2.488524 3.808288 2.629778 5.251389 16 17 18 19 20 16 H 0.000000 17 N 2.085090 0.000000 18 O 2.759792 1.209975 0.000000 19 O 2.749762 1.211224 2.189240 0.000000 20 H 2.562264 2.774203 2.471221 3.965139 0.000000 21 H 3.988380 4.642005 4.722263 5.634267 2.519682 22 O 5.550511 6.343023 6.710615 7.085460 4.776216 23 H 6.667096 7.573014 8.265971 7.979948 6.747953 24 H 6.334364 6.772491 7.491003 7.063046 6.355739 21 22 23 24 21 H 0.000000 22 O 2.359205 0.000000 23 H 4.678721 2.579927 0.000000 24 H 4.567032 2.893900 1.758748 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.378845 -0.233856 0.380179 2 6 0 2.416118 0.911199 0.181542 3 6 0 0.940923 0.568889 -0.047943 4 6 0 0.048423 1.662539 -0.183148 5 6 0 -1.288697 1.443114 -0.357906 6 6 0 -1.777691 0.066012 -0.527196 7 6 0 -0.828923 -1.031220 -0.283491 8 6 0 0.512778 -0.793039 -0.092548 9 6 0 1.510127 -1.916320 0.107989 10 6 0 2.924635 -1.515022 -0.335101 11 1 0 2.947857 -1.367735 -1.422226 12 1 0 3.621428 -2.328080 -0.113851 13 1 0 1.168821 -2.807638 -0.427924 14 1 0 1.520703 -2.181026 1.175452 15 1 0 -1.227613 -2.041990 -0.290844 16 1 0 -2.088542 -0.021275 -1.591522 17 7 0 -3.197284 -0.182472 0.166974 18 8 0 -3.860384 0.812334 0.353246 19 8 0 -3.472070 -1.341973 0.384028 20 1 0 -2.007501 2.254606 -0.417215 21 1 0 0.459211 2.664164 -0.106751 22 8 0 2.726470 2.085209 0.193570 23 1 0 4.369672 0.100767 0.059764 24 1 0 3.445602 -0.412838 1.465289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5133007 0.4208115 0.3398388 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.6108901350 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.23D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000130 0.000034 0.000585 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) = -667.096454501 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005703 0.000106096 -0.000050515 2 6 -0.000213664 -0.000309598 -0.000158285 3 6 0.000017754 0.000143643 0.000112312 4 6 -0.000151123 -0.000001162 0.000134599 5 6 -0.000331013 0.000011240 0.000102943 6 6 0.001005188 0.000413742 0.000419892 7 6 0.000017693 0.000351707 0.000069283 8 6 0.000039071 -0.000307252 -0.000178862 9 6 -0.000051419 0.000047476 -0.000053973 10 6 0.000027518 0.000022911 0.000021950 11 1 -0.000004432 0.000013525 -0.000011311 12 1 -0.000007684 0.000009087 0.000056830 13 1 -0.000041828 0.000013946 0.000013262 14 1 0.000030184 -0.000004015 -0.000042044 15 1 0.000033353 -0.000123591 0.000035435 16 1 -0.000049007 0.000031134 -0.000077723 17 7 -0.000443710 -0.000842091 -0.000977965 18 8 -0.000054033 0.000294571 0.000765100 19 8 0.000011185 0.000057365 -0.000092017 20 1 0.000009700 0.000002494 -0.000120158 21 1 0.000015481 -0.000010512 -0.000062808 22 8 0.000099172 0.000049891 0.000052147 23 1 0.000027265 0.000030033 0.000053335 24 1 0.000008648 -0.000000639 -0.000011428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005188 RMS 0.000253391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804788 RMS 0.000113810 Search for a local minimum. Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -9.62D-06 DEPred=-1.15D-05 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 1.4270D+00 2.5454D-01 Trust test= 8.34D-01 RLast= 8.48D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00117 0.00598 0.00693 0.00748 0.01118 Eigenvalues --- 0.01233 0.01525 0.01615 0.02031 0.02090 Eigenvalues --- 0.02607 0.02825 0.03365 0.03495 0.03715 Eigenvalues --- 0.04446 0.04666 0.05037 0.05624 0.06068 Eigenvalues --- 0.06897 0.07639 0.07944 0.08078 0.09402 Eigenvalues --- 0.09487 0.10618 0.12240 0.14445 0.15571 Eigenvalues --- 0.16020 0.16621 0.18845 0.20067 0.20321 Eigenvalues --- 0.21807 0.22457 0.24117 0.24626 0.24999 Eigenvalues --- 0.25495 0.27258 0.28410 0.28791 0.29145 Eigenvalues --- 0.29568 0.31192 0.31868 0.31881 0.31936 Eigenvalues --- 0.31993 0.32002 0.32019 0.32100 0.32707 Eigenvalues --- 0.33241 0.33826 0.34959 0.43671 0.49022 Eigenvalues --- 0.51358 0.55491 0.56841 0.72403 0.93633 Eigenvalues --- 0.99716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-1.01270873D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77461 0.54285 -0.26054 -0.10696 0.05832 RFO-DIIS coefs: -0.00828 Iteration 1 RMS(Cart)= 0.00169780 RMS(Int)= 0.00001055 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85183 -0.00002 0.00003 -0.00001 0.00002 2.85185 R2 2.90263 -0.00001 -0.00001 -0.00002 -0.00003 2.90260 R3 2.06696 -0.00006 0.00010 -0.00021 -0.00011 2.06685 R4 2.08209 0.00000 0.00006 -0.00009 -0.00003 2.08207 R5 2.89445 0.00011 -0.00099 0.00009 -0.00090 2.89356 R6 2.29488 -0.00006 0.00019 -0.00004 0.00016 2.29504 R7 2.67975 0.00005 0.00047 0.00030 0.00078 2.68053 R8 2.69917 0.00012 -0.00055 0.00028 -0.00025 2.69891 R9 2.58180 0.00007 -0.00022 0.00008 -0.00014 2.58165 R10 2.05088 -0.00004 0.00007 -0.00014 -0.00006 2.05082 R11 2.78001 0.00038 -0.00082 0.00149 0.00066 2.78067 R12 2.05165 -0.00012 0.00031 -0.00049 -0.00018 2.05147 R13 2.77955 0.00004 -0.00034 0.00068 0.00033 2.77988 R14 2.10179 -0.00007 0.00052 -0.00034 0.00018 2.10198 R15 3.02289 -0.00075 -0.00155 -0.00237 -0.00392 3.01897 R16 2.60024 0.00019 0.00044 -0.00035 0.00009 2.60033 R17 2.05335 -0.00000 0.00028 -0.00028 -0.00001 2.05334 R18 2.86384 0.00005 0.00009 -0.00001 0.00007 2.86391 R19 2.90195 -0.00004 0.00022 -0.00028 -0.00006 2.90188 R20 2.06849 -0.00005 0.00015 -0.00023 -0.00008 2.06841 R21 2.07841 0.00001 -0.00008 0.00011 0.00002 2.07843 R22 2.07360 -0.00002 0.00001 -0.00006 -0.00005 2.07356 R23 2.06624 -0.00006 0.00018 -0.00027 -0.00009 2.06615 R24 2.28652 0.00080 -0.00055 0.00104 0.00049 2.28701 R25 2.28888 0.00008 0.00028 -0.00005 0.00023 2.28911 A1 1.96376 -0.00001 -0.00021 0.00019 -0.00002 1.96374 A2 1.88305 -0.00003 -0.00015 -0.00007 -0.00022 1.88283 A3 1.86663 0.00002 0.00056 -0.00039 0.00017 1.86680 A4 1.96777 0.00002 -0.00030 0.00025 -0.00005 1.96772 A5 1.91882 -0.00001 0.00010 -0.00003 0.00008 1.91890 A6 1.85804 -0.00000 0.00005 0.00001 0.00006 1.85810 A7 2.05394 -0.00000 0.00014 -0.00000 0.00013 2.05407 A8 2.17631 0.00011 -0.00056 0.00048 -0.00008 2.17623 A9 2.05293 -0.00011 0.00041 -0.00047 -0.00006 2.05287 A10 2.03543 -0.00004 0.00028 -0.00037 -0.00010 2.03533 A11 2.10188 -0.00002 -0.00004 -0.00001 -0.00006 2.10183 A12 2.14568 0.00006 -0.00021 0.00037 0.00016 2.14584 A13 2.09937 -0.00004 0.00038 -0.00037 -0.00001 2.09936 A14 2.05651 -0.00004 -0.00012 -0.00039 -0.00051 2.05601 A15 2.12666 0.00007 -0.00020 0.00074 0.00054 2.12720 A16 2.08332 0.00005 -0.00044 0.00037 -0.00010 2.08322 A17 2.13520 -0.00002 -0.00006 -0.00028 -0.00032 2.13488 A18 2.06385 -0.00003 0.00045 -0.00009 0.00038 2.06423 A19 2.05423 -0.00010 0.00046 -0.00071 -0.00025 2.05398 A20 1.85093 0.00001 -0.00054 -0.00063 -0.00117 1.84976 A21 1.97192 0.00019 0.00060 0.00091 0.00153 1.97345 A22 1.85489 0.00001 -0.00000 -0.00117 -0.00116 1.85373 A23 1.96563 -0.00010 -0.00210 0.00121 -0.00084 1.96479 A24 1.72647 0.00001 0.00185 0.00017 0.00201 1.72848 A25 2.12096 0.00005 -0.00010 0.00036 0.00020 2.12116 A26 2.04443 -0.00007 -0.00031 -0.00035 -0.00069 2.04374 A27 2.11734 0.00002 0.00052 -0.00006 0.00042 2.11776 A28 2.05067 -0.00003 -0.00015 -0.00005 -0.00021 2.05046 A29 2.10058 -0.00003 0.00041 -0.00001 0.00040 2.10097 A30 2.13148 0.00006 -0.00018 -0.00008 -0.00027 2.13122 A31 1.95446 0.00001 0.00041 -0.00013 0.00028 1.95474 A32 1.91088 -0.00001 0.00025 -0.00043 -0.00019 1.91069 A33 1.88930 0.00002 -0.00074 0.00087 0.00013 1.88943 A34 1.93771 0.00001 -0.00004 -0.00016 -0.00020 1.93752 A35 1.91142 -0.00002 -0.00013 0.00021 0.00008 1.91150 A36 1.85689 -0.00001 0.00022 -0.00034 -0.00012 1.85677 A37 1.93476 0.00005 -0.00005 0.00034 0.00029 1.93505 A38 1.92105 -0.00002 -0.00010 0.00011 0.00002 1.92107 A39 1.91511 -0.00002 -0.00004 -0.00003 -0.00007 1.91505 A40 1.91817 -0.00000 -0.00010 0.00011 0.00001 1.91819 A41 1.91165 -0.00002 0.00021 -0.00046 -0.00024 1.91141 A42 1.86168 0.00001 0.00008 -0.00010 -0.00002 1.86166 A43 2.01024 0.00028 0.00050 0.00090 0.00139 2.01163 A44 2.01285 -0.00018 -0.00181 0.00129 -0.00052 2.01233 A45 2.25899 -0.00010 0.00139 -0.00214 -0.00076 2.25823 D1 0.49750 0.00004 0.00221 0.00002 0.00223 0.49973 D2 -2.64716 -0.00003 -0.00101 0.00088 -0.00012 -2.64728 D3 2.67921 0.00004 0.00157 0.00042 0.00199 2.68120 D4 -0.46545 -0.00003 -0.00164 0.00128 -0.00036 -0.46581 D5 -1.61115 0.00004 0.00183 0.00020 0.00203 -1.60911 D6 1.52738 -0.00003 -0.00138 0.00106 -0.00032 1.52706 D7 -0.97046 -0.00003 -0.00033 0.00065 0.00032 -0.97014 D8 1.15541 -0.00001 -0.00055 0.00109 0.00054 1.15596 D9 -3.08418 -0.00002 -0.00053 0.00102 0.00049 -3.08369 D10 -3.10502 0.00000 0.00026 0.00041 0.00067 -3.10436 D11 -0.97915 0.00002 0.00004 0.00085 0.00089 -0.97826 D12 1.06444 0.00001 0.00005 0.00078 0.00083 1.06528 D13 1.10797 -0.00001 0.00031 0.00026 0.00058 1.10855 D14 -3.04934 0.00001 0.00009 0.00070 0.00080 -3.04854 D15 -1.00574 -0.00000 0.00011 0.00063 0.00074 -1.00500 D16 3.10262 -0.00006 -0.00053 -0.00265 -0.00318 3.09944 D17 -0.01849 -0.00008 -0.00170 -0.00171 -0.00341 -0.02191 D18 -0.03613 0.00001 0.00245 -0.00345 -0.00100 -0.03713 D19 3.12594 -0.00001 0.00128 -0.00251 -0.00123 3.12471 D20 -3.11395 -0.00001 -0.00200 0.00143 -0.00057 -3.11453 D21 -0.01026 -0.00001 -0.00054 0.00086 0.00033 -0.00993 D22 0.00660 0.00001 -0.00079 0.00046 -0.00033 0.00626 D23 3.11029 0.00001 0.00067 -0.00011 0.00056 3.11086 D24 3.12618 0.00001 0.00177 -0.00235 -0.00058 3.12560 D25 0.01645 0.00004 -0.00063 0.00255 0.00192 0.01836 D26 0.00641 -0.00001 0.00051 -0.00134 -0.00083 0.00558 D27 -3.10333 0.00003 -0.00189 0.00356 0.00167 -3.10166 D28 -0.09662 -0.00001 -0.00003 0.00027 0.00025 -0.09637 D29 3.08912 -0.00001 0.00156 -0.00006 0.00150 3.09061 D30 3.08443 -0.00001 -0.00156 0.00089 -0.00067 3.08376 D31 -0.01302 -0.00000 0.00003 0.00056 0.00059 -0.01244 D32 0.16919 0.00001 0.00109 -0.00019 0.00090 0.17009 D33 -1.90277 0.00006 0.00120 0.00223 0.00343 -1.89934 D34 2.50779 -0.00004 -0.00092 0.00198 0.00105 2.50884 D35 -3.01474 0.00001 -0.00044 0.00012 -0.00032 -3.01506 D36 1.19649 0.00005 -0.00033 0.00254 0.00221 1.19870 D37 -0.67614 -0.00005 -0.00245 0.00228 -0.00017 -0.67631 D38 -0.15975 -0.00001 -0.00142 -0.00073 -0.00215 -0.16189 D39 3.01375 0.00006 -0.00063 0.00091 0.00027 3.01402 D40 1.91011 -0.00005 -0.00181 -0.00287 -0.00468 1.90543 D41 -1.19958 0.00002 -0.00103 -0.00122 -0.00226 -1.20184 D42 -2.50108 -0.00008 -0.00055 -0.00276 -0.00332 -2.50440 D43 0.67241 -0.00001 0.00023 -0.00111 -0.00090 0.67151 D44 0.38777 0.00003 -0.00112 0.00015 -0.00094 0.38683 D45 -2.79937 0.00010 0.00036 0.00095 0.00134 -2.79803 D46 2.76775 -0.00003 -0.00189 0.00130 -0.00060 2.76715 D47 -0.41938 0.00004 -0.00042 0.00211 0.00168 -0.41770 D48 -1.56264 -0.00005 -0.00163 0.00047 -0.00117 -1.56382 D49 1.53341 0.00001 -0.00016 0.00127 0.00110 1.53451 D50 0.07317 0.00002 0.00058 0.00150 0.00207 0.07524 D51 -3.10089 -0.00002 0.00304 -0.00349 -0.00046 -3.10135 D52 -3.10166 -0.00006 -0.00024 -0.00022 -0.00047 -3.10213 D53 0.00748 -0.00009 0.00222 -0.00521 -0.00300 0.00447 D54 -0.49159 0.00001 0.00224 -0.00162 0.00062 -0.49098 D55 -2.64859 -0.00000 0.00182 -0.00101 0.00081 -2.64778 D56 1.61724 0.00000 0.00184 -0.00086 0.00098 1.61822 D57 2.68337 0.00004 -0.00028 0.00351 0.00323 2.68660 D58 0.52638 0.00003 -0.00070 0.00412 0.00342 0.52980 D59 -1.49098 0.00004 -0.00068 0.00427 0.00359 -1.48739 D60 0.96244 0.00001 -0.00187 0.00002 -0.00184 0.96059 D61 -1.16512 -0.00000 -0.00165 -0.00042 -0.00207 -1.16719 D62 3.07820 0.00000 -0.00181 -0.00009 -0.00191 3.07629 D63 3.10427 0.00001 -0.00128 -0.00075 -0.00203 3.10224 D64 0.97671 -0.00000 -0.00106 -0.00119 -0.00225 0.97446 D65 -1.06315 0.00000 -0.00122 -0.00087 -0.00209 -1.06524 D66 -1.13353 -0.00001 -0.00112 -0.00112 -0.00224 -1.13577 D67 3.02210 -0.00002 -0.00090 -0.00157 -0.00246 3.01963 D68 0.98223 -0.00002 -0.00106 -0.00124 -0.00230 0.97993 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.006629 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-4.678086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046081 -0.098564 -0.037082 2 6 0 -0.128197 -0.144485 1.469116 3 6 0 1.178641 -0.018642 2.257103 4 6 0 1.069777 -0.011497 3.671378 5 6 0 2.185205 0.129202 4.447518 6 6 0 3.510627 0.150269 3.808745 7 6 0 3.560712 0.237827 2.341157 8 6 0 2.426010 0.109406 1.573409 9 6 0 2.469625 0.146247 0.058967 10 6 0 1.296878 -0.620772 -0.569084 11 1 0 1.394952 -1.692764 -0.356398 12 1 0 1.330209 -0.512536 -1.656560 13 1 0 3.428877 -0.250411 -0.288228 14 1 0 2.434556 1.197869 -0.261260 15 1 0 4.537978 0.375672 1.886615 16 1 0 3.996273 -0.813219 4.079097 17 7 0 4.531586 1.153562 4.518166 18 8 0 4.270307 1.429205 5.667259 19 8 0 5.479417 1.490489 3.843294 20 1 0 2.135385 0.185645 5.530493 21 1 0 0.076777 -0.085275 4.102972 22 8 0 -1.157417 -0.268770 2.101748 23 1 0 -0.902243 -0.649313 -0.436973 24 1 0 -0.184832 0.953175 -0.334601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509133 0.000000 3 C 2.601849 1.531204 0.000000 4 C 3.873680 2.510535 1.418476 0.000000 5 C 5.014195 3.781218 2.415149 1.366151 0.000000 6 C 5.244281 4.336103 2.806115 2.450059 1.471468 7 C 4.333375 3.809812 2.397312 2.834856 2.518050 8 C 2.957730 2.568912 1.428203 2.501092 2.884247 9 C 2.529414 2.970139 2.554532 3.877367 4.397791 10 C 1.535991 2.532182 2.892036 4.290024 5.149551 11 H 2.172559 2.837191 3.111247 4.376685 5.198237 12 H 2.165238 3.468755 3.947615 5.357779 6.196984 13 H 3.487330 3.968911 3.405289 4.615291 4.911019 14 H 2.807945 3.371026 3.065840 4.334839 4.834957 15 H 4.993907 4.713603 3.402630 3.919655 3.486332 16 H 5.813286 4.926506 3.448198 3.061597 2.074575 17 N 6.578233 5.717973 4.210547 3.749471 2.561212 18 O 7.314697 6.280744 4.825332 4.037643 2.743251 19 O 6.936392 6.305172 4.825987 4.661592 3.615248 20 H 5.986440 4.661284 3.416456 2.151905 1.085589 21 H 4.141898 2.642484 2.150762 1.085249 2.147133 22 O 2.416326 1.214481 2.354541 2.736845 4.102942 23 H 1.093732 2.118295 3.462061 4.601545 5.830666 24 H 1.101783 2.112216 3.085518 4.307262 5.400432 6 7 8 9 10 6 C 0.000000 7 C 1.471051 0.000000 8 C 2.484913 1.376037 0.000000 9 C 3.891599 2.531255 1.515518 0.000000 10 C 4.965941 3.785714 2.529500 1.535610 0.000000 11 H 5.022078 3.961628 2.834617 2.170118 1.097279 12 H 5.921410 4.638958 3.467030 2.162244 1.093358 13 H 4.117331 2.677577 2.144971 1.094553 2.182079 14 H 4.338241 2.993740 2.133268 1.099856 2.167145 15 H 2.191082 1.086580 2.151605 2.769660 4.186655 16 H 1.112318 2.077221 3.097650 4.405982 5.378601 17 N 1.597570 2.553534 3.767666 5.015060 6.284242 18 O 2.380518 3.603590 4.680054 6.028381 7.206639 19 O 2.381914 2.739892 4.047600 5.018662 6.435847 20 H 2.203851 3.493730 3.968474 5.481867 6.209528 21 H 3.454472 3.917422 3.457670 4.704605 4.858345 22 O 4.987992 4.751284 3.641855 4.183375 3.644285 23 H 6.175668 5.331322 3.961636 3.499766 2.203271 24 H 5.609670 4.658380 3.341997 2.802172 2.174340 11 12 13 14 15 11 H 0.000000 12 H 1.757143 0.000000 13 H 2.494370 2.519019 0.000000 14 H 3.073367 2.468184 1.756962 0.000000 15 H 4.380428 4.861357 2.520322 3.116690 0.000000 16 H 5.216712 6.332146 4.439844 5.032110 2.552231 17 N 6.457663 7.152059 5.127234 5.219426 2.744123 18 O 7.368772 8.127292 6.244752 6.210542 3.933808 19 O 6.667336 7.174708 4.930001 5.119000 2.440843 20 H 6.223515 7.265638 5.976686 5.887147 4.368799 21 H 4.920120 5.909811 5.526887 5.123680 5.002701 22 O 3.819009 4.513600 5.171694 4.542808 5.735774 23 H 2.524358 2.547537 4.351994 3.818008 6.003803 24 H 3.081750 2.488219 3.809156 2.631815 5.250928 16 17 18 19 20 16 H 0.000000 17 N 2.085082 0.000000 18 O 2.761489 1.210232 0.000000 19 O 2.749980 1.211345 2.189189 0.000000 20 H 2.562652 2.775509 2.474478 3.966335 0.000000 21 H 3.986593 4.642459 4.725075 5.633736 2.519738 22 O 5.546788 6.342465 6.712389 7.083469 4.775492 23 H 6.664624 7.571675 8.266629 7.976529 6.747961 24 H 6.331076 6.770089 7.489806 7.058841 6.353884 21 22 23 24 21 H 0.000000 22 O 2.358347 0.000000 23 H 4.678431 2.579735 0.000000 24 H 4.564962 2.893937 1.758728 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.378119 -0.234276 0.381014 2 6 0 2.415987 0.910885 0.180035 3 6 0 0.940933 0.569205 -0.048127 4 6 0 0.048401 1.663575 -0.181598 5 6 0 -1.288806 1.444725 -0.355814 6 6 0 -1.778286 0.067543 -0.526108 7 6 0 -0.829552 -1.030010 -0.282650 8 6 0 0.512583 -0.792489 -0.093607 9 6 0 1.509136 -1.916488 0.107151 10 6 0 2.924501 -1.515922 -0.333745 11 1 0 2.949773 -1.369805 -1.420958 12 1 0 3.620480 -2.329039 -0.110395 13 1 0 1.167973 -2.806960 -0.430170 14 1 0 1.518106 -2.182500 1.174315 15 1 0 -1.228942 -2.040492 -0.291059 16 1 0 -2.086021 -0.018596 -1.591533 17 7 0 -3.196386 -0.182859 0.165645 18 8 0 -3.861537 0.810451 0.354243 19 8 0 -3.469075 -1.343092 0.382108 20 1 0 -2.006932 2.256688 -0.415093 21 1 0 0.460139 2.664765 -0.105072 22 8 0 2.726752 2.084876 0.191576 23 1 0 4.369289 0.099894 0.061386 24 1 0 3.443617 -0.412310 1.466343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5132619 0.4209647 0.3398964 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.6748122173 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.24D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000132 0.000006 -0.000006 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) = -667.096459115 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024692 0.000010740 -0.000013806 2 6 -0.000434363 -0.000052612 -0.000204802 3 6 0.000091326 0.000047088 0.000412574 4 6 -0.000081210 -0.000059699 -0.000192462 5 6 -0.000262032 0.000019151 0.000063313 6 6 0.000713391 0.000263648 0.000327544 7 6 0.000013182 0.000066057 0.000043385 8 6 0.000102826 -0.000047718 -0.000145930 9 6 -0.000070653 -0.000017884 -0.000046067 10 6 0.000034369 0.000013324 0.000015283 11 1 -0.000009384 0.000004889 0.000002223 12 1 -0.000011571 -0.000004856 0.000021566 13 1 -0.000011488 0.000006212 -0.000007114 14 1 0.000018231 -0.000007118 -0.000000288 15 1 -0.000011649 -0.000047892 -0.000002897 16 1 -0.000023836 0.000049550 -0.000056914 17 7 -0.000446768 -0.000421392 -0.000743204 18 8 -0.000089187 0.000077259 0.000582846 19 8 0.000219659 0.000050806 -0.000029718 20 1 0.000062408 0.000044435 -0.000044445 21 1 0.000020185 0.000010094 -0.000010153 22 8 0.000140371 -0.000033039 -0.000000151 23 1 0.000003452 0.000019019 0.000011943 24 1 0.000008048 0.000009935 0.000017273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743204 RMS 0.000191695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590293 RMS 0.000086425 Search for a local minimum. Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -4.61D-06 DEPred=-4.68D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.4270D+00 4.7300D-02 Trust test= 9.86D-01 RLast= 1.58D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00113 0.00599 0.00699 0.00712 0.01133 Eigenvalues --- 0.01234 0.01464 0.01621 0.02029 0.02130 Eigenvalues --- 0.02641 0.02830 0.03316 0.03501 0.03729 Eigenvalues --- 0.04442 0.04767 0.05037 0.05622 0.06057 Eigenvalues --- 0.06924 0.07939 0.08076 0.08120 0.09411 Eigenvalues --- 0.09489 0.10619 0.12243 0.14929 0.15924 Eigenvalues --- 0.16054 0.16925 0.18887 0.19075 0.20322 Eigenvalues --- 0.21737 0.22456 0.23744 0.24633 0.25117 Eigenvalues --- 0.26099 0.27299 0.28423 0.28782 0.29361 Eigenvalues --- 0.29846 0.31198 0.31865 0.31882 0.31943 Eigenvalues --- 0.31975 0.32003 0.32026 0.32104 0.32482 Eigenvalues --- 0.33242 0.33459 0.34856 0.43793 0.49136 Eigenvalues --- 0.51213 0.55108 0.57185 0.72347 0.94968 Eigenvalues --- 1.00224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-4.76386128D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62815 -0.52186 -0.05108 -0.06003 -0.01345 RFO-DIIS coefs: 0.02479 -0.00651 Iteration 1 RMS(Cart)= 0.00160382 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85185 -0.00004 0.00006 -0.00021 -0.00014 2.85171 R2 2.90260 0.00001 -0.00003 -0.00007 -0.00010 2.90250 R3 2.06685 -0.00002 -0.00003 -0.00005 -0.00008 2.06678 R4 2.08207 0.00000 0.00000 0.00001 0.00001 2.08207 R5 2.89356 0.00029 -0.00078 0.00091 0.00013 2.89369 R6 2.29504 -0.00012 0.00013 -0.00017 -0.00004 2.29500 R7 2.68053 -0.00018 0.00071 -0.00051 0.00020 2.68073 R8 2.69891 0.00016 -0.00031 0.00047 0.00017 2.69908 R9 2.58165 0.00007 -0.00014 0.00013 -0.00002 2.58163 R10 2.05082 -0.00002 -0.00000 -0.00007 -0.00007 2.05075 R11 2.78067 0.00024 0.00012 0.00069 0.00081 2.78148 R12 2.05147 -0.00004 -0.00002 -0.00011 -0.00014 2.05133 R13 2.77988 0.00007 0.00025 0.00023 0.00048 2.78036 R14 2.10198 -0.00007 0.00032 -0.00033 -0.00001 2.10196 R15 3.01897 -0.00047 -0.00342 -0.00086 -0.00428 3.01469 R16 2.60033 0.00016 -0.00013 0.00024 0.00012 2.60045 R17 2.05334 -0.00002 0.00006 -0.00007 -0.00002 2.05332 R18 2.86391 0.00004 -0.00004 0.00014 0.00011 2.86402 R19 2.90188 -0.00001 -0.00004 -0.00007 -0.00010 2.90178 R20 2.06841 -0.00001 0.00000 -0.00003 -0.00003 2.06838 R21 2.07843 -0.00001 0.00003 -0.00003 -0.00000 2.07842 R22 2.07356 -0.00001 -0.00002 -0.00002 -0.00003 2.07352 R23 2.06615 -0.00002 0.00001 -0.00008 -0.00006 2.06608 R24 2.28701 0.00059 0.00021 0.00071 0.00091 2.28792 R25 2.28911 0.00020 -0.00018 0.00021 0.00002 2.28913 A1 1.96374 0.00001 0.00008 -0.00027 -0.00020 1.96355 A2 1.88283 -0.00002 -0.00007 0.00002 -0.00005 1.88278 A3 1.86680 -0.00001 0.00016 -0.00014 0.00002 1.86682 A4 1.96772 0.00000 -0.00021 0.00020 -0.00001 1.96771 A5 1.91890 0.00001 0.00005 0.00012 0.00017 1.91907 A6 1.85810 0.00000 0.00000 0.00008 0.00008 1.85818 A7 2.05407 -0.00003 0.00010 -0.00025 -0.00015 2.05391 A8 2.17623 0.00010 -0.00023 0.00055 0.00031 2.17655 A9 2.05287 -0.00007 0.00013 -0.00029 -0.00016 2.05271 A10 2.03533 -0.00001 -0.00003 -0.00014 -0.00017 2.03516 A11 2.10183 -0.00001 -0.00004 0.00006 0.00001 2.10184 A12 2.14584 0.00002 0.00008 0.00008 0.00016 2.14600 A13 2.09936 0.00001 0.00001 -0.00012 -0.00011 2.09925 A14 2.05601 -0.00000 -0.00045 0.00010 -0.00034 2.05567 A15 2.12720 -0.00000 0.00048 -0.00003 0.00045 2.12765 A16 2.08322 0.00008 -0.00016 0.00034 0.00017 2.08338 A17 2.13488 0.00002 -0.00031 0.00037 0.00006 2.13493 A18 2.06423 -0.00010 0.00044 -0.00068 -0.00024 2.06399 A19 2.05398 -0.00012 -0.00001 -0.00046 -0.00046 2.05352 A20 1.84976 0.00005 -0.00111 0.00025 -0.00086 1.84890 A21 1.97345 -0.00004 0.00089 -0.00049 0.00040 1.97385 A22 1.85373 -0.00001 -0.00083 -0.00033 -0.00117 1.85256 A23 1.96479 0.00016 -0.00080 0.00147 0.00069 1.96548 A24 1.72848 -0.00003 0.00199 -0.00056 0.00143 1.72991 A25 2.12116 0.00001 0.00010 0.00010 0.00017 2.12133 A26 2.04374 0.00000 -0.00055 0.00018 -0.00040 2.04334 A27 2.11776 -0.00002 0.00049 -0.00026 0.00019 2.11795 A28 2.05046 -0.00000 -0.00014 0.00005 -0.00008 2.05038 A29 2.10097 -0.00006 0.00040 -0.00028 0.00012 2.10109 A30 2.13122 0.00006 -0.00029 0.00024 -0.00006 2.13116 A31 1.95474 0.00005 0.00038 0.00013 0.00051 1.95525 A32 1.91069 -0.00002 -0.00011 0.00004 -0.00007 1.91062 A33 1.88943 -0.00001 -0.00012 -0.00001 -0.00013 1.88930 A34 1.93752 -0.00001 -0.00019 -0.00005 -0.00024 1.93727 A35 1.91150 -0.00002 0.00008 0.00004 0.00012 1.91162 A36 1.85677 -0.00000 -0.00006 -0.00016 -0.00023 1.85654 A37 1.93505 0.00005 0.00028 0.00004 0.00032 1.93537 A38 1.92107 -0.00002 0.00001 -0.00009 -0.00008 1.92099 A39 1.91505 -0.00003 -0.00002 -0.00008 -0.00010 1.91494 A40 1.91819 -0.00000 -0.00005 0.00011 0.00007 1.91825 A41 1.91141 -0.00002 -0.00017 0.00003 -0.00014 1.91127 A42 1.86166 0.00001 -0.00007 -0.00001 -0.00008 1.86158 A43 2.01163 -0.00007 0.00068 -0.00059 0.00008 2.01171 A44 2.01233 0.00012 -0.00013 0.00066 0.00053 2.01286 A45 2.25823 -0.00006 -0.00047 -0.00014 -0.00061 2.25762 D1 0.49973 0.00001 0.00165 0.00125 0.00291 0.50264 D2 -2.64728 0.00001 0.00044 0.00195 0.00239 -2.64489 D3 2.68120 0.00001 0.00139 0.00134 0.00273 2.68392 D4 -0.46581 0.00001 0.00017 0.00204 0.00221 -0.46360 D5 -1.60911 0.00000 0.00143 0.00137 0.00280 -1.60631 D6 1.52706 0.00001 0.00022 0.00206 0.00229 1.52935 D7 -0.97014 -0.00002 0.00055 -0.00111 -0.00055 -0.97069 D8 1.15596 0.00000 0.00069 -0.00100 -0.00031 1.15564 D9 -3.08369 -0.00001 0.00060 -0.00112 -0.00052 -3.08420 D10 -3.10436 -0.00001 0.00074 -0.00108 -0.00034 -3.10469 D11 -0.97826 0.00001 0.00088 -0.00098 -0.00009 -0.97836 D12 1.06528 -0.00000 0.00079 -0.00109 -0.00030 1.06498 D13 1.10855 -0.00002 0.00084 -0.00139 -0.00054 1.10800 D14 -3.04854 0.00000 0.00098 -0.00128 -0.00030 -3.04885 D15 -1.00500 -0.00001 0.00089 -0.00139 -0.00050 -1.00551 D16 3.09944 -0.00002 -0.00214 -0.00090 -0.00305 3.09639 D17 -0.02191 -0.00003 -0.00249 -0.00066 -0.00315 -0.02506 D18 -0.03713 -0.00002 -0.00102 -0.00155 -0.00257 -0.03970 D19 3.12471 -0.00004 -0.00136 -0.00131 -0.00267 3.12204 D20 -3.11453 -0.00001 -0.00089 0.00086 -0.00003 -3.11455 D21 -0.00993 -0.00001 0.00029 -0.00050 -0.00021 -0.01014 D22 0.00626 0.00000 -0.00054 0.00061 0.00008 0.00634 D23 3.11086 0.00000 0.00064 -0.00074 -0.00010 3.11076 D24 3.12560 0.00001 0.00002 0.00012 0.00014 3.12574 D25 0.01836 0.00001 0.00107 -0.00038 0.00069 0.01906 D26 0.00558 -0.00000 -0.00035 0.00038 0.00003 0.00561 D27 -3.10166 0.00000 0.00071 -0.00012 0.00058 -3.10107 D28 -0.09637 -0.00000 0.00035 -0.00104 -0.00068 -0.09706 D29 3.09061 0.00001 0.00143 -0.00165 -0.00022 3.09039 D30 3.08376 -0.00000 -0.00085 0.00037 -0.00048 3.08328 D31 -0.01244 0.00001 0.00022 -0.00024 -0.00002 -0.01246 D32 0.17009 -0.00001 0.00063 0.00048 0.00111 0.17120 D33 -1.89934 0.00005 0.00254 0.00100 0.00353 -1.89580 D34 2.50884 0.00007 0.00042 0.00173 0.00214 2.51098 D35 -3.01506 -0.00001 -0.00042 0.00109 0.00067 -3.01438 D36 1.19870 0.00004 0.00149 0.00161 0.00310 1.20180 D37 -0.67631 0.00007 -0.00062 0.00234 0.00171 -0.67460 D38 -0.16189 0.00001 -0.00157 0.00054 -0.00103 -0.16292 D39 3.01402 0.00003 0.00062 -0.00004 0.00057 3.01459 D40 1.90543 -0.00001 -0.00363 0.00033 -0.00329 1.90214 D41 -1.20184 0.00000 -0.00144 -0.00025 -0.00169 -1.20353 D42 -2.50440 0.00002 -0.00207 0.00014 -0.00194 -2.50633 D43 0.67151 0.00003 0.00012 -0.00044 -0.00034 0.67118 D44 0.38683 0.00007 -0.00241 0.00093 -0.00147 0.38536 D45 -2.79803 -0.00002 -0.00088 -0.00056 -0.00144 -2.79947 D46 2.76715 0.00002 -0.00229 0.00127 -0.00102 2.76613 D47 -0.41770 -0.00007 -0.00076 -0.00022 -0.00099 -0.41869 D48 -1.56382 0.00005 -0.00247 0.00110 -0.00138 -1.56520 D49 1.53451 -0.00004 -0.00095 -0.00039 -0.00134 1.53317 D50 0.07524 0.00001 0.00139 -0.00089 0.00050 0.07574 D51 -3.10135 0.00000 0.00033 -0.00039 -0.00006 -3.10141 D52 -3.10213 -0.00001 -0.00090 -0.00027 -0.00118 -3.10331 D53 0.00447 -0.00001 -0.00196 0.00022 -0.00174 0.00273 D54 -0.49098 0.00002 0.00104 0.00068 0.00172 -0.48925 D55 -2.64778 0.00001 0.00110 0.00063 0.00173 -2.64605 D56 1.61822 0.00002 0.00130 0.00080 0.00211 1.62033 D57 2.68660 0.00002 0.00214 0.00016 0.00231 2.68890 D58 0.52980 0.00001 0.00220 0.00011 0.00231 0.53211 D59 -1.48739 0.00003 0.00240 0.00029 0.00269 -1.48470 D60 0.96059 0.00001 -0.00196 0.00020 -0.00176 0.95883 D61 -1.16719 0.00000 -0.00213 0.00021 -0.00192 -1.16910 D62 3.07629 0.00000 -0.00192 0.00014 -0.00178 3.07451 D63 3.10224 0.00002 -0.00197 0.00031 -0.00166 3.10058 D64 0.97446 0.00001 -0.00214 0.00033 -0.00181 0.97265 D65 -1.06524 0.00001 -0.00193 0.00026 -0.00168 -1.06692 D66 -1.13577 0.00001 -0.00211 0.00010 -0.00201 -1.13778 D67 3.01963 -0.00001 -0.00228 0.00012 -0.00216 3.01747 D68 0.97993 -0.00001 -0.00207 0.00005 -0.00203 0.97790 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.010307 0.001800 NO RMS Displacement 0.001604 0.001200 NO Predicted change in Energy=-2.360645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046142 -0.098143 -0.036671 2 6 0 -0.127957 -0.146902 1.469379 3 6 0 1.178853 -0.019307 2.257265 4 6 0 1.069765 -0.011057 3.671624 5 6 0 2.185044 0.131188 4.447675 6 6 0 3.511018 0.151920 3.809046 7 6 0 3.560814 0.238907 2.341160 8 6 0 2.426201 0.109056 1.573407 9 6 0 2.469893 0.145413 0.058899 10 6 0 1.296479 -0.620062 -0.569653 11 1 0 1.394050 -1.692409 -0.358623 12 1 0 1.329519 -0.510286 -1.656950 13 1 0 3.428646 -0.252592 -0.288089 14 1 0 2.436582 1.197044 -0.261477 15 1 0 4.538230 0.375984 1.886732 16 1 0 3.994751 -0.812835 4.078283 17 7 0 4.531325 1.152732 4.517810 18 8 0 4.269414 1.429527 5.666992 19 8 0 5.480420 1.488358 3.844045 20 1 0 2.135190 0.188722 5.530518 21 1 0 0.076636 -0.085101 4.102776 22 8 0 -1.156639 -0.274224 2.102241 23 1 0 -0.902556 -0.647830 -0.437368 24 1 0 -0.184518 0.954217 -0.332173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509058 0.000000 3 C 2.601724 1.531273 0.000000 4 C 3.873536 2.510553 1.418583 0.000000 5 C 5.013994 3.781211 2.415153 1.366139 0.000000 6 C 5.244564 4.336529 2.806482 2.450544 1.471898 7 C 4.333337 3.809972 2.397385 2.835126 2.518283 8 C 2.957661 2.569058 1.428291 2.501371 2.884451 9 C 2.529602 2.970476 2.554747 3.877708 4.398033 10 C 1.535936 2.531906 2.892440 4.290770 5.150485 11 H 2.172438 2.836669 3.112628 4.378926 5.201123 12 H 2.165088 3.468460 3.947764 5.358208 6.197568 13 H 3.487293 3.968537 3.405117 4.615407 4.911343 14 H 2.809264 3.373265 3.066831 4.335548 4.834815 15 H 4.994070 4.713905 3.402788 3.919934 3.486522 16 H 5.811406 4.924081 3.446024 3.060027 2.074287 17 N 6.577324 5.717596 4.209847 3.748711 2.559982 18 O 7.313657 6.280284 4.824617 4.036649 2.741718 19 O 6.936845 6.306109 4.826428 4.661743 3.614661 20 H 5.986158 4.661259 3.416437 2.151867 1.085516 21 H 4.141288 2.642056 2.150610 1.085210 2.147353 22 O 2.416434 1.214459 2.354471 2.736620 4.102714 23 H 1.093690 2.118163 3.462420 4.602102 5.831276 24 H 1.101786 2.112167 3.084107 4.305272 5.398069 6 7 8 9 10 6 C 0.000000 7 C 1.471304 0.000000 8 C 2.485306 1.376100 0.000000 9 C 3.891990 2.531317 1.515575 0.000000 10 C 4.967207 3.786538 2.529939 1.535555 0.000000 11 H 5.025193 3.964048 2.836081 2.170104 1.097261 12 H 5.922378 4.639488 3.467204 2.162066 1.093324 13 H 4.117879 2.678057 2.144960 1.094539 2.181845 14 H 4.337725 2.992598 2.133220 1.099854 2.167183 15 H 2.191040 1.086571 2.151764 2.769866 4.187468 16 H 1.112312 2.076550 3.095906 4.404416 5.377838 17 N 1.595305 2.552406 3.767004 5.014587 6.284052 18 O 2.378952 3.602895 4.679585 6.028096 7.206587 19 O 2.380301 2.739467 4.048027 5.019373 6.436733 20 H 2.204025 3.493842 3.968597 5.482018 6.210447 21 H 3.455060 3.917623 3.457725 4.704653 4.858579 22 O 4.988166 4.751289 3.641882 4.183668 3.643680 23 H 6.176671 5.331809 3.961908 3.499847 2.203185 24 H 5.608062 4.656811 3.340866 2.802321 2.174420 11 12 13 14 15 11 H 0.000000 12 H 1.757052 0.000000 13 H 2.493517 2.519230 0.000000 14 H 3.073313 2.467369 1.756799 0.000000 15 H 4.382435 4.861994 2.521137 3.115424 0.000000 16 H 5.217608 6.331500 4.438418 5.030012 2.551775 17 N 6.458864 7.151563 5.127135 5.218381 2.743348 18 O 7.370363 8.126868 6.244951 6.209676 3.933520 19 O 6.669192 7.175340 4.931047 5.119094 2.440527 20 H 6.226551 7.266183 5.976954 5.886829 4.368849 21 H 4.921697 5.909733 5.526638 5.124446 5.002926 22 O 3.817475 4.513117 5.170975 4.545660 5.735917 23 H 2.524232 2.547245 4.351759 3.818945 6.004314 24 H 3.081754 2.488395 3.809631 2.633273 5.249975 16 17 18 19 20 16 H 0.000000 17 N 2.084358 0.000000 18 O 2.761816 1.210716 0.000000 19 O 2.749103 1.211356 2.189322 0.000000 20 H 2.563215 2.774230 2.472475 3.965325 0.000000 21 H 3.985201 4.642062 4.724433 5.634146 2.520134 22 O 5.543614 6.342248 6.712099 7.084569 4.775305 23 H 6.663479 7.571187 8.266069 7.977228 6.748584 24 H 6.327787 6.767638 7.486883 7.058160 6.351234 21 22 23 24 21 H 0.000000 22 O 2.357727 0.000000 23 H 4.678503 2.579487 0.000000 24 H 4.562582 2.894902 1.758749 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.377732 -0.234131 0.382427 2 6 0 2.416172 0.910943 0.178802 3 6 0 0.940857 0.569188 -0.048018 4 6 0 0.048208 1.663756 -0.180219 5 6 0 -1.289148 1.444917 -0.353212 6 6 0 -1.779011 0.067532 -0.524463 7 6 0 -0.829798 -1.030082 -0.281618 8 6 0 0.512562 -0.792611 -0.093658 9 6 0 1.509169 -1.916750 0.106473 10 6 0 2.925083 -1.516049 -0.332340 11 1 0 2.952122 -1.370435 -1.419560 12 1 0 3.620749 -2.328996 -0.107566 13 1 0 1.168609 -2.806488 -0.432414 14 1 0 1.516813 -2.184404 1.173235 15 1 0 -1.229205 -2.040537 -0.291195 16 1 0 -2.084171 -0.017696 -1.590696 17 7 0 -3.195789 -0.182951 0.164737 18 8 0 -3.860848 0.810743 0.354743 19 8 0 -3.469871 -1.343247 0.379156 20 1 0 -2.007386 2.256770 -0.411299 21 1 0 0.460390 2.664706 -0.103499 22 8 0 2.727087 2.084895 0.187665 23 1 0 4.369455 0.099661 0.064264 24 1 0 3.441246 -0.411331 1.468014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5135709 0.4209952 0.3398746 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.7041881110 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.24D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000014 0.000010 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) = -667.096462201 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016221 0.000001910 0.000014888 2 6 -0.000385922 0.000020174 -0.000173606 3 6 0.000126877 0.000043675 0.000424759 4 6 0.000018215 -0.000058076 -0.000333748 5 6 -0.000179142 -0.000017129 0.000012938 6 6 0.000267494 0.000136334 0.000150319 7 6 0.000016306 -0.000034789 0.000039535 8 6 0.000079690 -0.000013933 -0.000063161 9 6 -0.000034458 -0.000004022 -0.000035462 10 6 0.000039810 -0.000005326 0.000012362 11 1 -0.000007610 -0.000002453 0.000014555 12 1 -0.000005217 -0.000007302 -0.000002833 13 1 0.000007136 -0.000000552 -0.000006031 14 1 -0.000002261 -0.000003887 0.000009569 15 1 -0.000019014 0.000006482 -0.000026198 16 1 -0.000011126 0.000001227 -0.000030712 17 7 -0.000452907 -0.000183508 -0.000128943 18 8 0.000033785 0.000004192 0.000203583 19 8 0.000328244 0.000090270 -0.000112989 20 1 0.000061183 0.000050875 -0.000002267 21 1 0.000016003 0.000009193 0.000043422 22 8 0.000109303 -0.000053564 -0.000014424 23 1 -0.000010160 0.000008335 -0.000009501 24 1 0.000019993 0.000011873 0.000013947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452907 RMS 0.000124196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344883 RMS 0.000056868 Search for a local minimum. Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -3.09D-06 DEPred=-2.36D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 1.4270D+00 4.5281D-02 Trust test= 1.31D+00 RLast= 1.51D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00122 0.00445 0.00685 0.00733 0.01108 Eigenvalues --- 0.01243 0.01416 0.01635 0.02047 0.02144 Eigenvalues --- 0.02673 0.02828 0.03289 0.03505 0.03748 Eigenvalues --- 0.04453 0.04824 0.05040 0.05621 0.06053 Eigenvalues --- 0.06899 0.07943 0.08034 0.08090 0.09414 Eigenvalues --- 0.09488 0.10588 0.12238 0.15195 0.15844 Eigenvalues --- 0.16003 0.16531 0.18089 0.18924 0.20323 Eigenvalues --- 0.21491 0.22574 0.23306 0.24508 0.25007 Eigenvalues --- 0.26240 0.27501 0.28433 0.28821 0.29506 Eigenvalues --- 0.30504 0.31197 0.31847 0.31874 0.31931 Eigenvalues --- 0.31969 0.32003 0.32025 0.32164 0.32481 Eigenvalues --- 0.33247 0.33562 0.34835 0.43663 0.46444 Eigenvalues --- 0.51150 0.55833 0.56955 0.78801 0.91818 Eigenvalues --- 0.99416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.14393600D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25547 -1.21065 -0.06588 -0.10710 0.12357 RFO-DIIS coefs: 0.00342 -0.00548 0.00664 Iteration 1 RMS(Cart)= 0.00216964 RMS(Int)= 0.00000641 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85171 -0.00003 -0.00023 -0.00000 -0.00023 2.85148 R2 2.90250 0.00004 -0.00013 0.00014 0.00000 2.90250 R3 2.06678 0.00001 -0.00014 0.00012 -0.00002 2.06676 R4 2.08207 0.00001 -0.00001 0.00003 0.00003 2.08210 R5 2.89369 0.00029 0.00057 0.00021 0.00078 2.89447 R6 2.29500 -0.00009 -0.00014 0.00000 -0.00014 2.29486 R7 2.68073 -0.00024 -0.00003 -0.00026 -0.00029 2.68044 R8 2.69908 0.00009 0.00046 -0.00017 0.00029 2.69937 R9 2.58163 0.00003 0.00005 -0.00009 -0.00003 2.58160 R10 2.05075 0.00000 -0.00013 0.00011 -0.00002 2.05073 R11 2.78148 0.00009 0.00144 -0.00069 0.00075 2.78224 R12 2.05133 -0.00000 -0.00029 0.00023 -0.00006 2.05127 R13 2.78036 0.00004 0.00070 -0.00024 0.00046 2.78082 R14 2.10196 -0.00001 -0.00029 0.00032 0.00003 2.10200 R15 3.01469 -0.00013 -0.00468 0.00076 -0.00392 3.01077 R16 2.60045 0.00007 0.00015 -0.00020 -0.00006 2.60040 R17 2.05332 -0.00001 -0.00012 0.00013 0.00001 2.05333 R18 2.86402 0.00002 0.00015 -0.00002 0.00013 2.86415 R19 2.90178 0.00001 -0.00020 0.00009 -0.00011 2.90167 R20 2.06838 0.00001 -0.00009 0.00011 0.00002 2.06840 R21 2.07842 -0.00001 0.00001 -0.00002 -0.00001 2.07841 R22 2.07352 0.00000 -0.00005 0.00004 -0.00000 2.07352 R23 2.06608 0.00000 -0.00015 0.00014 -0.00001 2.06607 R24 2.28792 0.00019 0.00141 -0.00065 0.00076 2.28868 R25 2.28913 0.00034 0.00018 0.00034 0.00052 2.28965 A1 1.96355 0.00000 -0.00026 -0.00025 -0.00051 1.96303 A2 1.88278 -0.00000 -0.00007 0.00025 0.00018 1.88296 A3 1.86682 -0.00000 -0.00011 0.00011 -0.00001 1.86682 A4 1.96771 -0.00000 0.00013 -0.00001 0.00012 1.96783 A5 1.91907 -0.00000 0.00022 -0.00017 0.00005 1.91913 A6 1.85818 0.00000 0.00010 0.00010 0.00020 1.85838 A7 2.05391 -0.00003 -0.00026 -0.00008 -0.00034 2.05357 A8 2.17655 0.00006 0.00066 -0.00010 0.00056 2.17710 A9 2.05271 -0.00003 -0.00040 0.00020 -0.00021 2.05250 A10 2.03516 0.00001 -0.00030 0.00022 -0.00008 2.03508 A11 2.10184 -0.00001 0.00003 0.00000 0.00003 2.10187 A12 2.14600 -0.00000 0.00027 -0.00022 0.00005 2.14605 A13 2.09925 0.00004 -0.00028 0.00030 0.00003 2.09928 A14 2.05567 0.00003 -0.00032 0.00037 0.00005 2.05571 A15 2.12765 -0.00007 0.00058 -0.00068 -0.00010 2.12755 A16 2.08338 0.00004 0.00044 -0.00035 0.00009 2.08347 A17 2.13493 0.00004 0.00016 0.00033 0.00049 2.13543 A18 2.06399 -0.00008 -0.00061 0.00002 -0.00059 2.06339 A19 2.05352 -0.00009 -0.00093 0.00037 -0.00056 2.05296 A20 1.84890 0.00003 -0.00046 -0.00064 -0.00109 1.84781 A21 1.97385 -0.00001 -0.00010 0.00083 0.00073 1.97459 A22 1.85256 -0.00001 -0.00106 -0.00045 -0.00150 1.85106 A23 1.96548 0.00011 0.00150 -0.00036 0.00115 1.96662 A24 1.72991 -0.00003 0.00112 0.00002 0.00114 1.73105 A25 2.12133 0.00000 0.00023 -0.00014 0.00011 2.12144 A26 2.04334 0.00003 -0.00032 0.00020 -0.00009 2.04326 A27 2.11795 -0.00003 -0.00008 -0.00004 -0.00008 2.11787 A28 2.05038 0.00001 -0.00008 0.00007 -0.00002 2.05036 A29 2.10109 -0.00004 -0.00003 0.00001 -0.00002 2.10108 A30 2.13116 0.00003 0.00006 -0.00004 0.00003 2.13118 A31 1.95525 0.00003 0.00052 -0.00020 0.00032 1.95557 A32 1.91062 -0.00002 -0.00012 0.00006 -0.00006 1.91056 A33 1.88930 -0.00001 0.00003 -0.00016 -0.00013 1.88918 A34 1.93727 -0.00000 -0.00025 0.00010 -0.00015 1.93712 A35 1.91162 -0.00001 0.00015 -0.00005 0.00011 1.91173 A36 1.85654 0.00001 -0.00037 0.00026 -0.00011 1.85643 A37 1.93537 0.00004 0.00037 -0.00022 0.00016 1.93552 A38 1.92099 -0.00001 -0.00008 -0.00006 -0.00014 1.92085 A39 1.91494 -0.00002 -0.00014 0.00010 -0.00005 1.91490 A40 1.91825 -0.00000 0.00013 -0.00003 0.00010 1.91835 A41 1.91127 -0.00001 -0.00021 0.00013 -0.00008 1.91119 A42 1.86158 0.00001 -0.00009 0.00010 0.00000 1.86158 A43 2.01171 -0.00000 -0.00010 0.00049 0.00039 2.01211 A44 2.01286 0.00009 0.00111 -0.00055 0.00056 2.01342 A45 2.25762 -0.00009 -0.00104 0.00005 -0.00098 2.25664 D1 0.50264 0.00000 0.00317 0.00020 0.00337 0.50601 D2 -2.64489 0.00002 0.00286 0.00204 0.00490 -2.63999 D3 2.68392 -0.00000 0.00311 0.00020 0.00331 2.68723 D4 -0.46360 0.00002 0.00280 0.00204 0.00484 -0.45877 D5 -1.60631 0.00000 0.00313 0.00049 0.00362 -1.60269 D6 1.52935 0.00002 0.00282 0.00233 0.00515 1.53449 D7 -0.97069 -0.00001 -0.00088 -0.00076 -0.00164 -0.97233 D8 1.15564 0.00000 -0.00052 -0.00099 -0.00151 1.15414 D9 -3.08420 -0.00001 -0.00076 -0.00085 -0.00161 -3.08582 D10 -3.10469 -0.00001 -0.00069 -0.00089 -0.00158 -3.10628 D11 -0.97836 0.00000 -0.00033 -0.00112 -0.00145 -0.97980 D12 1.06498 -0.00001 -0.00057 -0.00098 -0.00155 1.06343 D13 1.10800 -0.00002 -0.00105 -0.00090 -0.00195 1.10606 D14 -3.04885 -0.00000 -0.00068 -0.00112 -0.00181 -3.05065 D15 -1.00551 -0.00001 -0.00093 -0.00099 -0.00192 -1.00742 D16 3.09639 -0.00001 -0.00343 0.00058 -0.00285 3.09354 D17 -0.02506 -0.00002 -0.00339 0.00044 -0.00294 -0.02800 D18 -0.03970 -0.00003 -0.00315 -0.00112 -0.00427 -0.04397 D19 3.12204 -0.00004 -0.00310 -0.00126 -0.00436 3.11768 D20 -3.11455 -0.00000 0.00030 -0.00006 0.00024 -3.11432 D21 -0.01014 -0.00001 -0.00030 -0.00026 -0.00056 -0.01069 D22 0.00634 0.00001 0.00025 0.00008 0.00033 0.00667 D23 3.11076 -0.00000 -0.00035 -0.00011 -0.00046 3.11029 D24 3.12574 0.00000 -0.00086 0.00080 -0.00006 3.12568 D25 0.01906 0.00000 0.00083 -0.00057 0.00026 0.01931 D26 0.00561 -0.00000 -0.00080 0.00064 -0.00016 0.00545 D27 -3.10107 -0.00001 0.00088 -0.00073 0.00016 -3.10091 D28 -0.09706 -0.00001 -0.00089 -0.00042 -0.00131 -0.09837 D29 3.09039 -0.00000 -0.00073 -0.00029 -0.00102 3.08937 D30 3.08328 0.00000 -0.00024 -0.00024 -0.00049 3.08279 D31 -0.01246 0.00000 -0.00008 -0.00012 -0.00020 -0.01265 D32 0.17120 -0.00001 0.00192 0.00010 0.00202 0.17322 D33 -1.89580 0.00003 0.00418 0.00092 0.00511 -1.89069 D34 2.51098 0.00006 0.00317 0.00088 0.00405 2.51503 D35 -3.01438 -0.00001 0.00178 -0.00001 0.00177 -3.01261 D36 1.20180 0.00003 0.00405 0.00081 0.00486 1.20666 D37 -0.67460 0.00006 0.00303 0.00077 0.00380 -0.67080 D38 -0.16292 0.00002 -0.00252 0.00063 -0.00190 -0.16481 D39 3.01459 0.00001 -0.00058 0.00020 -0.00037 3.01422 D40 1.90214 -0.00001 -0.00447 -0.00030 -0.00477 1.89737 D41 -1.20353 -0.00001 -0.00253 -0.00072 -0.00325 -1.20678 D42 -2.50633 0.00000 -0.00306 -0.00067 -0.00374 -2.51007 D43 0.67118 -0.00000 -0.00112 -0.00109 -0.00221 0.66897 D44 0.38536 0.00007 0.00279 0.00005 0.00284 0.38819 D45 -2.79947 -0.00003 0.00245 -0.00020 0.00224 -2.79722 D46 2.76613 0.00004 0.00287 0.00110 0.00397 2.77010 D47 -0.41869 -0.00006 0.00253 0.00085 0.00338 -0.41531 D48 -1.56520 0.00005 0.00276 0.00048 0.00324 -1.56196 D49 1.53317 -0.00004 0.00242 0.00023 0.00264 1.53581 D50 0.07574 -0.00000 0.00202 -0.00101 0.00101 0.07675 D51 -3.10141 -0.00000 0.00030 0.00039 0.00069 -3.10072 D52 -3.10331 0.00000 -0.00002 -0.00056 -0.00058 -3.10389 D53 0.00273 0.00001 -0.00174 0.00084 -0.00090 0.00183 D54 -0.48925 0.00001 0.00163 0.00003 0.00166 -0.48759 D55 -2.64605 0.00000 0.00168 -0.00001 0.00167 -2.64437 D56 1.62033 0.00001 0.00216 -0.00026 0.00191 1.62223 D57 2.68890 0.00001 0.00340 -0.00141 0.00199 2.69089 D58 0.53211 0.00000 0.00345 -0.00145 0.00201 0.53412 D59 -1.48470 0.00001 0.00393 -0.00170 0.00224 -1.48247 D60 0.95883 0.00002 -0.00150 0.00065 -0.00085 0.95798 D61 -1.16910 0.00001 -0.00175 0.00090 -0.00085 -1.16995 D62 3.07451 0.00001 -0.00158 0.00072 -0.00086 3.07365 D63 3.10058 0.00002 -0.00148 0.00066 -0.00081 3.09977 D64 0.97265 0.00001 -0.00172 0.00091 -0.00081 0.97184 D65 -1.06692 0.00001 -0.00156 0.00074 -0.00082 -1.06774 D66 -1.13778 0.00001 -0.00198 0.00101 -0.00097 -1.13875 D67 3.01747 0.00000 -0.00222 0.00126 -0.00097 3.01650 D68 0.97790 0.00000 -0.00206 0.00108 -0.00098 0.97692 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.013767 0.001800 NO RMS Displacement 0.002169 0.001200 NO Predicted change in Energy=-1.539736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046241 -0.097755 -0.036643 2 6 0 -0.128173 -0.149154 1.469190 3 6 0 1.178812 -0.019553 2.257259 4 6 0 1.069528 -0.010219 3.671440 5 6 0 2.184489 0.134067 4.447545 6 6 0 3.511062 0.154235 3.809226 7 6 0 3.560606 0.241078 2.341080 8 6 0 2.426240 0.109371 1.573331 9 6 0 2.469996 0.144698 0.058734 10 6 0 1.296170 -0.620074 -0.569763 11 1 0 1.393155 -1.692521 -0.358980 12 1 0 1.329179 -0.510073 -1.657031 13 1 0 3.428448 -0.254361 -0.287915 14 1 0 2.437819 1.196190 -0.262191 15 1 0 4.537982 0.378129 1.886548 16 1 0 3.992066 -0.812402 4.076669 17 7 0 4.531883 1.150949 4.518359 18 8 0 4.272670 1.424414 5.669371 19 8 0 5.480574 1.488346 3.844419 20 1 0 2.134835 0.193450 5.530266 21 1 0 0.076398 -0.084352 4.102553 22 8 0 -1.156060 -0.281509 2.102173 23 1 0 -0.903032 -0.645949 -0.438555 24 1 0 -0.183387 0.955315 -0.330235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508936 0.000000 3 C 2.601703 1.531685 0.000000 4 C 3.873304 2.510716 1.418428 0.000000 5 C 5.013765 3.781431 2.415023 1.366124 0.000000 6 C 5.244865 4.337262 2.806811 2.450942 1.472296 7 C 4.333326 3.810454 2.397477 2.835220 2.518402 8 C 2.957716 2.569574 1.428445 2.501406 2.884469 9 C 2.529690 2.970895 2.554927 3.877752 4.398101 10 C 1.535936 2.531373 2.892482 4.290815 5.150846 11 H 2.172334 2.835247 3.112792 4.379402 5.202434 12 H 2.165050 3.468053 3.947770 5.358160 6.197767 13 H 3.487280 3.968380 3.404983 4.615257 4.911506 14 H 2.809933 3.375196 3.067696 4.336023 4.834656 15 H 4.994019 4.714363 3.402881 3.920054 3.486718 16 H 5.808441 4.920895 3.442856 3.057602 2.073810 17 N 6.577730 5.718726 4.210194 3.748798 2.559165 18 O 7.316324 6.283713 4.826956 4.038566 2.741962 19 O 6.937149 6.307230 4.826799 4.661860 3.614140 20 H 5.986015 4.661643 3.416420 2.152113 1.085484 21 H 4.141035 2.642092 2.150494 1.085201 2.147271 22 O 2.416609 1.214388 2.354634 2.736685 4.102772 23 H 1.093682 2.118183 3.463215 4.602956 5.832253 24 H 1.101800 2.112068 3.082382 4.302959 5.395226 6 7 8 9 10 6 C 0.000000 7 C 1.471546 0.000000 8 C 2.485573 1.376070 0.000000 9 C 3.892313 2.531368 1.515641 0.000000 10 C 4.967981 3.787117 2.530218 1.535497 0.000000 11 H 5.026925 3.965724 2.836884 2.170126 1.097259 12 H 5.922995 4.639868 3.467347 2.161952 1.093317 13 H 4.118293 2.678533 2.144985 1.094551 2.181695 14 H 4.337506 2.991640 2.133179 1.099847 2.167205 15 H 2.191206 1.086576 2.151694 2.769830 4.187984 16 H 1.112330 2.075632 3.093247 4.401880 5.375330 17 N 1.593232 2.551821 3.767201 5.015195 6.284532 18 O 2.377718 3.603449 4.681472 6.030469 7.208763 19 O 2.379090 2.738975 4.048254 5.019998 6.437365 20 H 2.203978 3.493709 3.968541 5.482005 6.210920 21 H 3.455413 3.917703 3.457781 4.704705 4.858536 22 O 4.988580 4.751538 3.642161 4.183967 3.642430 23 H 6.178038 5.332658 3.962606 3.499962 2.203264 24 H 5.605873 4.654411 3.339063 2.801578 2.174469 11 12 13 14 15 11 H 0.000000 12 H 1.757046 0.000000 13 H 2.493145 2.519284 0.000000 14 H 3.073327 2.466981 1.756731 0.000000 15 H 4.384054 4.862331 2.521785 3.113998 0.000000 16 H 5.215739 6.329114 4.436065 5.027508 2.551866 17 N 6.459518 7.152045 5.127645 5.219273 2.742940 18 O 7.372103 8.129117 6.246619 6.213066 3.933809 19 O 6.670342 7.175911 4.931980 5.119370 2.440147 20 H 6.228177 7.266448 5.977056 5.886412 4.368742 21 H 4.921923 5.909611 5.526423 5.125143 5.003029 22 O 3.814016 4.512235 5.170200 4.548602 5.736177 23 H 2.524701 2.546746 4.351752 3.819145 6.004953 24 H 3.081777 2.489098 3.809260 2.633130 5.247723 16 17 18 19 20 16 H 0.000000 17 N 2.083565 0.000000 18 O 2.760214 1.211116 0.000000 19 O 2.750098 1.211629 2.189422 0.000000 20 H 2.563979 2.772472 2.470822 3.963938 0.000000 21 H 3.982860 4.642221 4.726520 5.634281 2.520456 22 O 5.539285 6.343705 6.716114 7.086093 4.775709 23 H 6.661601 7.572195 8.269283 7.978063 6.749818 24 H 6.322977 6.766159 7.488108 7.056366 6.348233 21 22 23 24 21 H 0.000000 22 O 2.357827 0.000000 23 H 4.679352 2.579173 0.000000 24 H 4.560483 2.896970 1.758883 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.377807 -0.234447 0.383553 2 6 0 2.417096 0.910887 0.178287 3 6 0 0.941093 0.569239 -0.046998 4 6 0 0.048488 1.663877 -0.177243 5 6 0 -1.289132 1.445346 -0.348443 6 6 0 -1.779514 0.067951 -0.521549 7 6 0 -0.829950 -1.029883 -0.279606 8 6 0 0.512642 -0.792652 -0.093233 9 6 0 1.509465 -1.917021 0.105033 10 6 0 2.925502 -1.515705 -0.332616 11 1 0 2.953204 -1.368972 -1.419666 12 1 0 3.621093 -2.328818 -0.108243 13 1 0 1.169131 -2.805800 -0.435603 14 1 0 1.516662 -2.186716 1.171276 15 1 0 -1.229270 -2.040369 -0.290034 16 1 0 -2.081073 -0.015703 -1.588949 17 7 0 -3.196031 -0.182920 0.163235 18 8 0 -3.863465 0.810278 0.350024 19 8 0 -3.470140 -1.343335 0.378517 20 1 0 -2.007820 2.256926 -0.404136 21 1 0 0.460732 2.664733 -0.099766 22 8 0 2.728521 2.084653 0.183053 23 1 0 4.370312 0.098884 0.067383 24 1 0 3.438937 -0.412045 1.469226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5145178 0.4208490 0.3397341 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.6896131188 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 0.000023 0.000012 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) = -667.096464303 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058437 0.000062377 0.000026203 2 6 -0.000205075 -0.000114301 -0.000078590 3 6 0.000103294 0.000092631 0.000234991 4 6 0.000017812 -0.000019001 -0.000270526 5 6 0.000041311 -0.000014174 0.000027921 6 6 -0.000108954 0.000065287 -0.000039270 7 6 0.000098990 -0.000095099 0.000037880 8 6 -0.000043940 -0.000015900 -0.000010487 9 6 0.000012762 0.000007742 -0.000008634 10 6 0.000031722 -0.000009875 -0.000002861 11 1 -0.000001230 -0.000003970 0.000011815 12 1 -0.000004495 -0.000008674 -0.000008133 13 1 0.000007657 0.000000994 -0.000000468 14 1 -0.000014540 -0.000001618 0.000005166 15 1 -0.000020167 0.000031568 -0.000015568 16 1 -0.000000313 -0.000052472 0.000005520 17 7 -0.000136306 0.000105032 0.000240529 18 8 0.000014779 -0.000091644 -0.000130143 19 8 0.000147397 0.000024486 -0.000071886 20 1 0.000025341 0.000028135 0.000025175 21 1 0.000006833 -0.000002091 0.000049701 22 8 0.000058532 -0.000000324 -0.000010983 23 1 -0.000001724 0.000004180 -0.000002576 24 1 0.000028750 0.000006710 -0.000014779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270526 RMS 0.000076083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162068 RMS 0.000035192 Search for a local minimum. Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.10D-06 DEPred=-1.54D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 1.4270D+00 6.3897D-02 Trust test= 1.37D+00 RLast= 2.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00117 0.00341 0.00675 0.00721 0.01093 Eigenvalues --- 0.01304 0.01404 0.01615 0.02117 0.02157 Eigenvalues --- 0.02665 0.02830 0.03244 0.03506 0.03768 Eigenvalues --- 0.04452 0.04869 0.05038 0.05628 0.06051 Eigenvalues --- 0.06921 0.07717 0.07947 0.08089 0.09419 Eigenvalues --- 0.09492 0.10675 0.12258 0.15293 0.15716 Eigenvalues --- 0.15937 0.17110 0.18636 0.18937 0.20326 Eigenvalues --- 0.21837 0.22552 0.23281 0.24449 0.25029 Eigenvalues --- 0.26294 0.27551 0.28465 0.28885 0.29516 Eigenvalues --- 0.30353 0.31206 0.31870 0.31894 0.31947 Eigenvalues --- 0.31981 0.32006 0.32027 0.32199 0.32796 Eigenvalues --- 0.33246 0.34410 0.35060 0.43178 0.44552 Eigenvalues --- 0.51390 0.56043 0.56865 0.79693 0.92451 Eigenvalues --- 0.99065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.12127341D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19792 0.50399 -0.92541 0.03415 0.15796 RFO-DIIS coefs: 0.05131 -0.00261 -0.02456 0.00724 Iteration 1 RMS(Cart)= 0.00118987 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85148 -0.00001 -0.00022 0.00010 -0.00012 2.85135 R2 2.90250 0.00005 -0.00005 0.00012 0.00007 2.90257 R3 2.06676 0.00000 -0.00007 0.00006 -0.00002 2.06674 R4 2.08210 0.00001 -0.00000 0.00003 0.00003 2.08213 R5 2.89447 0.00016 0.00059 0.00007 0.00066 2.89513 R6 2.29486 -0.00006 -0.00011 -0.00002 -0.00012 2.29474 R7 2.68044 -0.00016 -0.00034 -0.00004 -0.00038 2.68006 R8 2.69937 0.00000 0.00035 -0.00018 0.00017 2.69954 R9 2.58160 0.00003 0.00006 -0.00001 0.00006 2.58166 R10 2.05073 0.00001 -0.00008 0.00011 0.00003 2.05076 R11 2.78224 -0.00007 0.00085 -0.00077 0.00009 2.78232 R12 2.05127 0.00003 -0.00016 0.00018 0.00002 2.05129 R13 2.78082 -0.00000 0.00023 -0.00012 0.00011 2.78093 R14 2.10200 0.00005 -0.00024 0.00036 0.00012 2.10212 R15 3.01077 0.00006 -0.00170 0.00067 -0.00103 3.00974 R16 2.60040 0.00006 0.00040 -0.00037 0.00002 2.60042 R17 2.05333 -0.00001 -0.00006 0.00004 -0.00002 2.05331 R18 2.86415 0.00000 0.00022 -0.00016 0.00006 2.86420 R19 2.90167 0.00001 -0.00005 0.00001 -0.00003 2.90163 R20 2.06840 0.00001 -0.00005 0.00006 0.00001 2.06841 R21 2.07841 -0.00000 -0.00005 0.00005 -0.00000 2.07841 R22 2.07352 0.00001 -0.00003 0.00004 0.00001 2.07353 R23 2.06607 0.00001 -0.00010 0.00010 0.00000 2.06607 R24 2.28868 -0.00015 0.00073 -0.00059 0.00014 2.28881 R25 2.28965 0.00016 0.00059 -0.00039 0.00020 2.28985 A1 1.96303 -0.00001 -0.00040 -0.00005 -0.00045 1.96258 A2 1.88296 -0.00000 -0.00008 0.00020 0.00012 1.88308 A3 1.86682 0.00003 -0.00002 0.00022 0.00021 1.86702 A4 1.96783 0.00000 0.00024 -0.00012 0.00013 1.96796 A5 1.91913 -0.00002 0.00012 -0.00025 -0.00013 1.91900 A6 1.85838 0.00000 0.00014 0.00002 0.00017 1.85854 A7 2.05357 -0.00002 -0.00021 -0.00010 -0.00032 2.05326 A8 2.17710 0.00003 0.00053 -0.00011 0.00042 2.17753 A9 2.05250 -0.00001 -0.00032 0.00020 -0.00011 2.05239 A10 2.03508 0.00000 -0.00011 0.00007 -0.00004 2.03505 A11 2.10187 0.00000 0.00004 0.00000 0.00003 2.10190 A12 2.14605 -0.00001 0.00007 -0.00006 0.00001 2.14606 A13 2.09928 0.00004 -0.00003 0.00007 0.00005 2.09932 A14 2.05571 0.00003 0.00006 0.00017 0.00022 2.05594 A15 2.12755 -0.00007 -0.00007 -0.00022 -0.00028 2.12726 A16 2.08347 -0.00000 0.00022 -0.00026 -0.00003 2.08344 A17 2.13543 0.00003 0.00036 -0.00001 0.00034 2.13577 A18 2.06339 -0.00003 -0.00058 0.00027 -0.00030 2.06309 A19 2.05296 0.00001 -0.00053 0.00045 -0.00010 2.05286 A20 1.84781 -0.00000 -0.00009 -0.00048 -0.00056 1.84725 A21 1.97459 -0.00007 0.00036 -0.00023 0.00013 1.97471 A22 1.85106 -0.00002 -0.00070 0.00004 -0.00067 1.85039 A23 1.96662 0.00007 0.00094 -0.00006 0.00085 1.96747 A24 1.73105 0.00000 -0.00005 0.00021 0.00016 1.73121 A25 2.12144 -0.00004 0.00011 -0.00022 -0.00009 2.12135 A26 2.04326 0.00004 -0.00002 0.00014 0.00016 2.04341 A27 2.11787 -0.00000 -0.00020 0.00009 -0.00007 2.11779 A28 2.05036 0.00001 -0.00003 0.00006 0.00002 2.05038 A29 2.10108 -0.00001 -0.00017 0.00011 -0.00006 2.10102 A30 2.13118 -0.00000 0.00018 -0.00017 0.00003 2.13121 A31 1.95557 0.00001 0.00012 -0.00005 0.00007 1.95564 A32 1.91056 -0.00001 0.00002 -0.00002 0.00000 1.91057 A33 1.88918 0.00000 0.00002 -0.00007 -0.00004 1.88913 A34 1.93712 0.00000 -0.00006 0.00010 0.00004 1.93717 A35 1.91173 -0.00001 0.00001 -0.00008 -0.00007 1.91166 A36 1.85643 0.00001 -0.00013 0.00013 -0.00001 1.85642 A37 1.93552 0.00002 0.00002 -0.00009 -0.00007 1.93546 A38 1.92085 -0.00000 -0.00010 0.00005 -0.00005 1.92080 A39 1.91490 -0.00001 -0.00010 0.00011 0.00001 1.91491 A40 1.91835 -0.00000 0.00013 -0.00006 0.00007 1.91842 A41 1.91119 -0.00000 0.00000 0.00001 0.00002 1.91120 A42 1.86158 0.00000 0.00004 -0.00002 0.00002 1.86160 A43 2.01211 -0.00008 0.00020 -0.00034 -0.00014 2.01197 A44 2.01342 0.00005 -0.00001 0.00038 0.00037 2.01379 A45 2.25664 0.00003 -0.00023 -0.00004 -0.00027 2.25637 D1 0.50601 0.00002 0.00221 0.00035 0.00255 0.50856 D2 -2.63999 -0.00000 0.00180 0.00010 0.00190 -2.63809 D3 2.68723 0.00001 0.00219 0.00031 0.00249 2.68973 D4 -0.45877 -0.00001 0.00178 0.00006 0.00184 -0.45693 D5 -1.60269 0.00003 0.00231 0.00054 0.00285 -1.59984 D6 1.53449 0.00001 0.00190 0.00029 0.00219 1.53669 D7 -0.97233 -0.00001 -0.00136 -0.00018 -0.00154 -0.97388 D8 1.15414 -0.00001 -0.00125 -0.00028 -0.00153 1.15260 D9 -3.08582 -0.00001 -0.00132 -0.00021 -0.00153 -3.08735 D10 -3.10628 -0.00001 -0.00114 -0.00032 -0.00146 -3.10773 D11 -0.97980 -0.00000 -0.00103 -0.00041 -0.00145 -0.98125 D12 1.06343 -0.00001 -0.00110 -0.00035 -0.00144 1.06198 D13 1.10606 -0.00000 -0.00156 -0.00010 -0.00166 1.10440 D14 -3.05065 0.00000 -0.00145 -0.00020 -0.00165 -3.05231 D15 -1.00742 -0.00000 -0.00151 -0.00014 -0.00165 -1.00908 D16 3.09354 -0.00002 -0.00184 -0.00010 -0.00194 3.09160 D17 -0.02800 -0.00003 -0.00182 -0.00047 -0.00229 -0.03029 D18 -0.04397 0.00000 -0.00147 0.00013 -0.00134 -0.04531 D19 3.11768 -0.00001 -0.00145 -0.00024 -0.00169 3.11599 D20 -3.11432 -0.00001 0.00050 -0.00052 -0.00002 -3.11433 D21 -0.01069 -0.00001 -0.00060 0.00012 -0.00047 -0.01116 D22 0.00667 0.00001 0.00048 -0.00014 0.00034 0.00701 D23 3.11029 0.00001 -0.00061 0.00050 -0.00011 3.11018 D24 3.12568 0.00001 -0.00007 0.00034 0.00027 3.12595 D25 0.01931 0.00001 0.00024 0.00041 0.00065 0.01996 D26 0.00545 -0.00000 -0.00005 -0.00005 -0.00010 0.00535 D27 -3.10091 -0.00000 0.00026 0.00002 0.00028 -3.10063 D28 -0.09837 0.00000 -0.00113 0.00033 -0.00080 -0.09917 D29 3.08937 0.00000 -0.00114 0.00029 -0.00084 3.08853 D30 3.08279 -0.00000 0.00001 -0.00034 -0.00034 3.08246 D31 -0.01265 -0.00000 0.00000 -0.00039 -0.00038 -0.01304 D32 0.17322 -0.00001 0.00130 -0.00029 0.00100 0.17423 D33 -1.89069 0.00001 0.00259 -0.00027 0.00233 -1.88836 D34 2.51503 0.00004 0.00253 -0.00016 0.00239 2.51742 D35 -3.01261 -0.00001 0.00133 -0.00026 0.00106 -3.01155 D36 1.20666 0.00001 0.00263 -0.00023 0.00239 1.20905 D37 -0.67080 0.00004 0.00257 -0.00013 0.00245 -0.66835 D38 -0.16481 0.00001 -0.00088 0.00010 -0.00078 -0.16560 D39 3.01422 -0.00001 -0.00060 -0.00000 -0.00060 3.01362 D40 1.89737 -0.00000 -0.00185 -0.00021 -0.00206 1.89531 D41 -1.20678 -0.00002 -0.00157 -0.00031 -0.00187 -1.20865 D42 -2.51007 0.00003 -0.00190 0.00004 -0.00185 -2.51192 D43 0.66897 0.00000 -0.00162 -0.00006 -0.00167 0.66730 D44 0.38819 0.00001 0.00156 -0.00020 0.00136 0.38956 D45 -2.79722 -0.00004 0.00098 -0.00034 0.00063 -2.79659 D46 2.77010 0.00003 0.00208 0.00018 0.00226 2.77236 D47 -0.41531 -0.00002 0.00149 0.00004 0.00153 -0.41379 D48 -1.56196 0.00004 0.00155 0.00032 0.00188 -1.56008 D49 1.53581 -0.00001 0.00097 0.00018 0.00115 1.53696 D50 0.07675 -0.00001 0.00032 0.00003 0.00035 0.07709 D51 -3.10072 -0.00001 -0.00000 -0.00004 -0.00005 -3.10077 D52 -3.10389 0.00002 0.00002 0.00013 0.00016 -3.10373 D53 0.00183 0.00002 -0.00030 0.00006 -0.00023 0.00160 D54 -0.48759 0.00000 0.00077 -0.00026 0.00050 -0.48709 D55 -2.64437 -0.00000 0.00074 -0.00034 0.00040 -2.64398 D56 1.62223 -0.00000 0.00087 -0.00044 0.00043 1.62266 D57 2.69089 0.00001 0.00109 -0.00019 0.00090 2.69180 D58 0.53412 -0.00000 0.00106 -0.00027 0.00080 0.53491 D59 -1.48247 -0.00000 0.00119 -0.00037 0.00083 -1.48164 D60 0.95798 0.00001 -0.00010 0.00011 0.00001 0.95799 D61 -1.16995 0.00000 -0.00007 0.00015 0.00007 -1.16988 D62 3.07365 0.00000 -0.00020 0.00020 -0.00000 3.07365 D63 3.09977 0.00001 -0.00002 0.00012 0.00010 3.09987 D64 0.97184 0.00000 0.00000 0.00015 0.00016 0.97200 D65 -1.06774 0.00000 -0.00013 0.00021 0.00008 -1.06766 D66 -1.13875 0.00001 -0.00021 0.00028 0.00007 -1.13868 D67 3.01650 0.00000 -0.00019 0.00032 0.00013 3.01663 D68 0.97692 0.00000 -0.00032 0.00037 0.00006 0.97698 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006756 0.001800 NO RMS Displacement 0.001190 0.001200 YES Predicted change in Energy=-5.299532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046339 -0.097469 -0.036675 2 6 0 -0.128384 -0.150831 1.469020 3 6 0 1.178809 -0.019818 2.257195 4 6 0 1.069497 -0.009891 3.671169 5 6 0 2.184318 0.135602 4.447302 6 6 0 3.511006 0.155443 3.809104 7 6 0 3.560585 0.241958 2.340882 8 6 0 2.426277 0.109314 1.573191 9 6 0 2.469926 0.144329 0.058552 10 6 0 1.295930 -0.620271 -0.569792 11 1 0 1.392572 -1.692716 -0.358812 12 1 0 1.328927 -0.510461 -1.657082 13 1 0 3.428309 -0.254917 -0.288091 14 1 0 2.437881 1.195774 -0.262536 15 1 0 4.537840 0.379351 1.886215 16 1 0 3.990810 -0.812017 4.075988 17 7 0 4.532294 1.150278 4.518974 18 8 0 4.273975 1.421572 5.670776 19 8 0 5.481131 1.488388 3.845406 20 1 0 2.134840 0.196263 5.529970 21 1 0 0.076460 -0.084119 4.102514 22 8 0 -1.155873 -0.285084 2.102123 23 1 0 -0.903462 -0.644462 -0.439487 24 1 0 -0.182310 0.956105 -0.329057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508872 0.000000 3 C 2.601702 1.532037 0.000000 4 C 3.873095 2.510826 1.418228 0.000000 5 C 5.013602 3.781640 2.414907 1.366154 0.000000 6 C 5.244872 4.337621 2.806827 2.450985 1.472342 7 C 4.333345 3.810894 2.397579 2.835244 2.518418 8 C 2.957744 2.569984 1.428535 2.501314 2.884398 9 C 2.529648 2.971153 2.554986 3.877626 4.398042 10 C 1.535975 2.530967 2.892424 4.290639 5.150904 11 H 2.172337 2.834023 3.112518 4.379158 5.202725 12 H 2.165095 3.467794 3.947762 5.357997 6.197790 13 H 3.487288 3.968417 3.404996 4.615167 4.911615 14 H 2.809776 3.375995 3.067893 4.335913 4.834339 15 H 4.993952 4.714741 3.402947 3.920072 3.486781 16 H 5.807163 4.919472 3.441356 3.056362 2.073467 17 N 6.578350 5.719880 4.210776 3.749097 2.558846 18 O 7.317622 6.285536 4.828063 4.039331 2.741764 19 O 6.938186 6.308796 4.827740 4.662372 3.614040 20 H 5.985929 4.661970 3.416393 2.152346 1.085493 21 H 4.141032 2.642292 2.150468 1.085215 2.147143 22 O 2.416759 1.214322 2.354815 2.736769 4.102891 23 H 1.093673 2.118211 3.463831 4.603558 5.832976 24 H 1.101814 2.112177 3.081196 4.301392 5.393307 6 7 8 9 10 6 C 0.000000 7 C 1.471605 0.000000 8 C 2.485573 1.376081 0.000000 9 C 3.892378 2.531421 1.515672 0.000000 10 C 4.968201 3.787363 2.530287 1.535479 0.000000 11 H 5.027422 3.966306 2.836986 2.170166 1.097265 12 H 5.923182 4.640058 3.467414 2.161950 1.093319 13 H 4.118524 2.678782 2.145018 1.094558 2.181715 14 H 4.337296 2.991323 2.133172 1.099846 2.167136 15 H 2.191352 1.086566 2.151651 2.769811 4.188221 16 H 1.112392 2.075223 3.092023 4.400849 5.374236 17 N 1.592684 2.552127 3.767832 5.016040 6.285255 18 O 2.377189 3.603972 4.682544 6.031832 7.209893 19 O 2.378961 2.739650 4.049314 5.021366 6.438659 20 H 2.203832 3.493583 3.968450 5.481914 6.211086 21 H 3.455370 3.917754 3.457822 4.704731 4.858499 22 O 4.988747 4.751815 3.642405 4.184136 3.641815 23 H 6.178827 5.333283 3.963106 3.499997 2.203382 24 H 5.604107 4.652723 3.337713 2.800639 2.174421 11 12 13 14 15 11 H 0.000000 12 H 1.757066 0.000000 13 H 2.493290 2.519295 0.000000 14 H 3.073323 2.466937 1.756731 0.000000 15 H 4.384783 4.862493 2.522094 3.113439 0.000000 16 H 5.214779 6.328083 4.435307 5.026490 2.552195 17 N 6.460129 7.152851 5.128472 5.220294 2.743315 18 O 7.372734 8.130409 6.247708 6.215016 3.934304 19 O 6.671670 7.177296 4.933456 5.120760 2.440940 20 H 6.228719 7.266544 5.977161 5.885914 4.368624 21 H 4.921704 5.909601 5.526434 5.125241 5.003068 22 O 3.812112 4.511834 5.169986 4.549684 5.736414 23 H 2.525296 2.546381 4.351886 3.818685 6.005402 24 H 3.081784 2.489640 3.808520 2.631970 5.245940 16 17 18 19 20 16 H 0.000000 17 N 2.083277 0.000000 18 O 2.759067 1.211188 0.000000 19 O 2.750652 1.211736 2.189444 0.000000 20 H 2.564238 2.771290 2.469232 3.962955 0.000000 21 H 3.981542 4.642374 4.727122 5.634656 2.520549 22 O 5.537340 6.344815 6.717976 7.087599 4.776046 23 H 6.661193 7.573300 8.271014 7.979499 6.750742 24 H 6.320253 6.765249 7.488199 7.055780 6.346237 21 22 23 24 21 H 0.000000 22 O 2.358091 0.000000 23 H 4.680172 2.579273 0.000000 24 H 4.559369 2.898105 1.758997 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.377904 -0.234581 0.384307 2 6 0 2.417807 0.910918 0.177571 3 6 0 0.941282 0.569202 -0.046574 4 6 0 0.048706 1.663722 -0.175827 5 6 0 -1.289100 1.445297 -0.345957 6 6 0 -1.779560 0.067994 -0.519955 7 6 0 -0.829899 -1.029989 -0.278713 8 6 0 0.512816 -0.792767 -0.093136 9 6 0 1.509807 -1.917145 0.104460 10 6 0 2.925833 -1.515442 -0.332804 11 1 0 2.953673 -1.367919 -1.419751 12 1 0 3.621485 -2.328633 -0.108897 13 1 0 1.169579 -2.805659 -0.436691 14 1 0 1.517000 -2.187450 1.170549 15 1 0 -1.229115 -2.040505 -0.289165 16 1 0 -2.079683 -0.014785 -1.587893 17 7 0 -3.196508 -0.182824 0.162681 18 8 0 -3.864629 0.810380 0.347442 19 8 0 -3.471136 -1.343196 0.378136 20 1 0 -2.008159 2.256662 -0.400152 21 1 0 0.460741 2.664659 -0.098095 22 8 0 2.729292 2.084606 0.180850 23 1 0 4.370998 0.098383 0.069634 24 1 0 3.437243 -0.412558 1.470031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5150539 0.4207265 0.3396341 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.6667582129 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000023 0.000017 0.000014 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) = -667.096464896 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051163 0.000020152 0.000020019 2 6 -0.000070426 0.000023431 -0.000007006 3 6 0.000069641 0.000013952 0.000056011 4 6 -0.000000346 0.000010508 -0.000125396 5 6 0.000097023 -0.000001975 0.000031448 6 6 -0.000161782 0.000030037 -0.000095562 7 6 0.000098728 -0.000061874 0.000037034 8 6 -0.000094175 0.000016802 0.000014118 9 6 0.000025245 -0.000000942 0.000004039 10 6 0.000019509 -0.000014395 -0.000017327 11 1 0.000001660 -0.000001623 0.000004331 12 1 -0.000002728 -0.000006134 -0.000006439 13 1 0.000003602 -0.000001461 -0.000000008 14 1 -0.000010502 -0.000000387 0.000006965 15 1 -0.000001665 0.000020182 -0.000004505 16 1 -0.000002344 -0.000052123 0.000014558 17 7 0.000006581 0.000115067 0.000274417 18 8 0.000000195 -0.000065462 -0.000163495 19 8 0.000025087 -0.000001955 -0.000069473 20 1 -0.000000696 0.000000580 0.000019621 21 1 0.000003100 -0.000004963 0.000027210 22 8 0.000022590 -0.000036243 -0.000011168 23 1 0.000002715 -0.000000497 -0.000006808 24 1 0.000020151 -0.000000675 -0.000002583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274417 RMS 0.000057463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170142 RMS 0.000023834 Search for a local minimum. Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -5.93D-07 DEPred=-5.30D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.15D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00120 0.00255 0.00641 0.00722 0.01091 Eigenvalues --- 0.01354 0.01500 0.01680 0.02130 0.02237 Eigenvalues --- 0.02653 0.02833 0.03329 0.03508 0.03801 Eigenvalues --- 0.04453 0.04771 0.05031 0.05631 0.06068 Eigenvalues --- 0.06917 0.07834 0.08005 0.08091 0.09420 Eigenvalues --- 0.09485 0.10655 0.12253 0.15275 0.15846 Eigenvalues --- 0.15930 0.17294 0.18066 0.18932 0.20317 Eigenvalues --- 0.22202 0.22476 0.23800 0.24277 0.25035 Eigenvalues --- 0.26532 0.27577 0.28462 0.28849 0.29537 Eigenvalues --- 0.30885 0.31280 0.31870 0.31904 0.31972 Eigenvalues --- 0.31981 0.32006 0.32030 0.32182 0.32962 Eigenvalues --- 0.33244 0.34442 0.35959 0.42871 0.44164 Eigenvalues --- 0.51685 0.55567 0.56771 0.72797 0.96513 Eigenvalues --- 0.99332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.38065004D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32624 0.00269 -0.62833 0.22046 0.08647 RFO-DIIS coefs: 0.01315 -0.02910 0.00650 0.00192 0.00000 Iteration 1 RMS(Cart)= 0.00088999 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85135 0.00000 -0.00007 0.00003 -0.00004 2.85131 R2 2.90257 0.00003 0.00005 0.00008 0.00013 2.90270 R3 2.06674 0.00000 0.00003 -0.00005 -0.00002 2.06672 R4 2.08213 -0.00000 0.00002 -0.00003 -0.00000 2.08212 R5 2.89513 0.00005 0.00047 -0.00008 0.00039 2.89552 R6 2.29474 -0.00002 -0.00008 0.00000 -0.00008 2.29466 R7 2.68006 -0.00005 -0.00029 0.00004 -0.00025 2.67981 R8 2.69954 -0.00004 0.00011 -0.00007 0.00004 2.69958 R9 2.58166 0.00003 0.00000 0.00009 0.00010 2.58175 R10 2.05076 0.00001 0.00004 -0.00001 0.00003 2.05078 R11 2.78232 -0.00008 -0.00006 -0.00011 -0.00017 2.78216 R12 2.05129 0.00002 0.00007 -0.00003 0.00004 2.05133 R13 2.78093 -0.00003 0.00004 -0.00013 -0.00010 2.78083 R14 2.10212 0.00005 0.00005 0.00009 0.00014 2.10226 R15 3.00974 0.00007 -0.00035 0.00045 0.00010 3.00984 R16 2.60042 0.00005 -0.00010 0.00027 0.00017 2.60058 R17 2.05331 0.00000 0.00003 -0.00004 -0.00001 2.05330 R18 2.86420 -0.00000 0.00001 0.00001 0.00002 2.86422 R19 2.90163 0.00001 -0.00001 0.00003 0.00002 2.90166 R20 2.06841 0.00000 0.00004 -0.00004 -0.00000 2.06841 R21 2.07841 -0.00000 -0.00000 -0.00000 -0.00001 2.07840 R22 2.07353 0.00000 0.00002 -0.00001 0.00001 2.07354 R23 2.06607 0.00001 0.00004 -0.00004 0.00000 2.06607 R24 2.28881 -0.00017 -0.00003 -0.00012 -0.00016 2.28866 R25 2.28985 0.00006 0.00015 -0.00006 0.00009 2.28994 A1 1.96258 -0.00001 -0.00024 -0.00001 -0.00025 1.96233 A2 1.88308 0.00001 0.00014 -0.00003 0.00011 1.88319 A3 1.86702 0.00001 0.00007 0.00008 0.00014 1.86716 A4 1.96796 -0.00001 0.00004 -0.00000 0.00004 1.96800 A5 1.91900 -0.00001 -0.00008 -0.00009 -0.00016 1.91884 A6 1.85854 0.00001 0.00008 0.00006 0.00014 1.85868 A7 2.05326 -0.00001 -0.00017 -0.00001 -0.00019 2.05307 A8 2.17753 0.00001 0.00019 0.00004 0.00023 2.17776 A9 2.05239 0.00000 -0.00001 -0.00003 -0.00004 2.05235 A10 2.03505 0.00000 0.00002 -0.00004 -0.00002 2.03503 A11 2.10190 0.00001 0.00002 0.00001 0.00003 2.10193 A12 2.14606 -0.00001 -0.00003 0.00003 -0.00000 2.14606 A13 2.09932 0.00002 0.00006 -0.00001 0.00005 2.09937 A14 2.05594 0.00002 0.00020 0.00001 0.00021 2.05615 A15 2.12726 -0.00004 -0.00027 0.00001 -0.00026 2.12700 A16 2.08344 -0.00002 -0.00002 -0.00007 -0.00009 2.08335 A17 2.13577 0.00001 0.00027 -0.00011 0.00016 2.13593 A18 2.06309 0.00001 -0.00024 0.00017 -0.00007 2.06302 A19 2.05286 0.00004 -0.00000 0.00018 0.00018 2.05305 A20 1.84725 -0.00002 -0.00028 -0.00003 -0.00031 1.84693 A21 1.97471 -0.00004 -0.00014 -0.00014 -0.00028 1.97443 A22 1.85039 -0.00001 -0.00027 0.00014 -0.00013 1.85026 A23 1.96747 0.00000 0.00048 -0.00009 0.00039 1.96786 A24 1.73121 0.00002 0.00014 -0.00008 0.00007 1.73128 A25 2.12135 -0.00004 -0.00004 -0.00013 -0.00017 2.12118 A26 2.04341 0.00002 0.00017 0.00001 0.00018 2.04359 A27 2.11779 0.00001 -0.00012 0.00012 -0.00000 2.11779 A28 2.05038 0.00001 0.00004 -0.00001 0.00004 2.05042 A29 2.10102 0.00001 -0.00006 0.00004 -0.00002 2.10100 A30 2.13121 -0.00002 0.00002 -0.00004 -0.00001 2.13120 A31 1.95564 0.00000 0.00002 -0.00004 -0.00002 1.95562 A32 1.91057 -0.00000 0.00000 0.00001 0.00002 1.91058 A33 1.88913 -0.00000 -0.00007 0.00004 -0.00003 1.88910 A34 1.93717 -0.00000 0.00002 0.00005 0.00007 1.93723 A35 1.91166 -0.00000 -0.00001 -0.00007 -0.00008 1.91158 A36 1.85642 0.00000 0.00004 0.00001 0.00005 1.85648 A37 1.93546 0.00000 -0.00005 -0.00006 -0.00011 1.93535 A38 1.92080 0.00000 -0.00004 0.00004 -0.00000 1.92080 A39 1.91491 -0.00000 0.00003 0.00000 0.00003 1.91494 A40 1.91842 -0.00000 0.00002 -0.00001 0.00002 1.91844 A41 1.91120 0.00000 0.00003 0.00004 0.00007 1.91127 A42 1.86160 -0.00000 0.00002 -0.00001 0.00001 1.86161 A43 2.01197 -0.00003 -0.00011 -0.00012 -0.00023 2.01174 A44 2.01379 -0.00003 0.00025 -0.00024 0.00001 2.01380 A45 2.25637 0.00007 -0.00016 0.00038 0.00022 2.25660 D1 0.50856 0.00000 0.00096 0.00020 0.00116 0.50972 D2 -2.63809 0.00002 0.00149 0.00026 0.00175 -2.63634 D3 2.68973 -0.00000 0.00096 0.00016 0.00113 2.69085 D4 -0.45693 0.00001 0.00149 0.00023 0.00172 -0.45520 D5 -1.59984 0.00001 0.00116 0.00026 0.00141 -1.59843 D6 1.53669 0.00002 0.00169 0.00032 0.00201 1.53870 D7 -0.97388 -0.00000 -0.00083 -0.00006 -0.00089 -0.97477 D8 1.15260 -0.00000 -0.00086 -0.00008 -0.00095 1.15166 D9 -3.08735 -0.00000 -0.00086 -0.00007 -0.00093 -3.08827 D10 -3.10773 -0.00000 -0.00087 -0.00001 -0.00088 -3.10862 D11 -0.98125 -0.00000 -0.00091 -0.00003 -0.00094 -0.98219 D12 1.06198 -0.00000 -0.00090 -0.00002 -0.00092 1.06106 D13 1.10440 0.00000 -0.00095 -0.00003 -0.00098 1.10342 D14 -3.05231 -0.00000 -0.00099 -0.00005 -0.00104 -3.05334 D15 -1.00908 -0.00000 -0.00098 -0.00004 -0.00101 -1.01009 D16 3.09160 -0.00000 -0.00048 -0.00010 -0.00058 3.09101 D17 -0.03029 -0.00001 -0.00054 -0.00031 -0.00085 -0.03115 D18 -0.04531 -0.00001 -0.00097 -0.00016 -0.00113 -0.04644 D19 3.11599 -0.00002 -0.00103 -0.00037 -0.00140 3.11459 D20 -3.11433 -0.00000 0.00021 -0.00029 -0.00008 -3.11441 D21 -0.01116 0.00000 -0.00018 0.00004 -0.00013 -0.01130 D22 0.00701 0.00000 0.00027 -0.00007 0.00020 0.00721 D23 3.11018 0.00000 -0.00011 0.00026 0.00014 3.11033 D24 3.12595 0.00001 0.00019 0.00016 0.00035 3.12629 D25 0.01996 0.00000 -0.00019 0.00031 0.00011 0.02008 D26 0.00535 0.00000 0.00012 -0.00006 0.00006 0.00541 D27 -3.10063 -0.00000 -0.00026 0.00009 -0.00017 -3.10081 D28 -0.09917 0.00000 -0.00038 0.00013 -0.00025 -0.09941 D29 3.08853 0.00000 -0.00058 0.00036 -0.00021 3.08831 D30 3.08246 -0.00000 0.00001 -0.00021 -0.00020 3.08226 D31 -0.01304 -0.00000 -0.00018 0.00002 -0.00017 -0.01320 D32 0.17423 -0.00000 0.00012 -0.00004 0.00008 0.17431 D33 -1.88836 0.00000 0.00067 -0.00030 0.00037 -1.88799 D34 2.51742 0.00000 0.00072 -0.00014 0.00058 2.51800 D35 -3.01155 -0.00000 0.00032 -0.00026 0.00005 -3.01149 D36 1.20905 -0.00000 0.00087 -0.00053 0.00034 1.20939 D37 -0.66835 0.00000 0.00092 -0.00037 0.00055 -0.66781 D38 -0.16560 0.00001 0.00028 -0.00010 0.00019 -0.16541 D39 3.01362 -0.00001 -0.00006 -0.00013 -0.00019 3.01343 D40 1.89531 -0.00000 -0.00028 0.00008 -0.00020 1.89511 D41 -1.20865 -0.00001 -0.00062 0.00005 -0.00057 -1.20923 D42 -2.51192 0.00001 -0.00004 0.00002 -0.00002 -2.51194 D43 0.66730 0.00000 -0.00039 -0.00000 -0.00039 0.66690 D44 0.38956 -0.00001 0.00312 -0.00025 0.00286 0.39242 D45 -2.79659 -0.00001 0.00270 0.00013 0.00283 -2.79376 D46 2.77236 0.00001 0.00348 -0.00022 0.00326 2.77562 D47 -0.41379 0.00001 0.00306 0.00017 0.00322 -0.41056 D48 -1.56008 0.00001 0.00341 -0.00013 0.00328 -1.55680 D49 1.53696 0.00001 0.00299 0.00026 0.00325 1.54020 D50 0.07709 -0.00001 -0.00039 0.00013 -0.00026 0.07683 D51 -3.10077 -0.00000 -0.00000 -0.00002 -0.00002 -3.10079 D52 -3.10373 0.00001 -0.00002 0.00016 0.00014 -3.10359 D53 0.00160 0.00001 0.00036 0.00001 0.00037 0.00197 D54 -0.48709 0.00000 0.00040 -0.00019 0.00021 -0.48688 D55 -2.64398 0.00000 0.00037 -0.00024 0.00013 -2.64385 D56 1.62266 -0.00000 0.00036 -0.00028 0.00008 1.62273 D57 2.69180 -0.00000 0.00000 -0.00003 -0.00003 2.69176 D58 0.53491 -0.00000 -0.00003 -0.00008 -0.00011 0.53480 D59 -1.48164 -0.00001 -0.00004 -0.00012 -0.00017 -1.48181 D60 0.95799 -0.00000 0.00017 0.00003 0.00020 0.95819 D61 -1.16988 -0.00000 0.00024 0.00002 0.00026 -1.16961 D62 3.07365 -0.00000 0.00019 0.00002 0.00021 3.07385 D63 3.09987 -0.00000 0.00019 0.00006 0.00025 3.10012 D64 0.97200 -0.00000 0.00027 0.00005 0.00032 0.97231 D65 -1.06766 -0.00000 0.00021 0.00004 0.00026 -1.06740 D66 -1.13868 0.00000 0.00024 0.00006 0.00030 -1.13838 D67 3.01663 0.00000 0.00032 0.00005 0.00037 3.01701 D68 0.97698 0.00000 0.00027 0.00005 0.00031 0.97729 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005548 0.001800 NO RMS Displacement 0.000890 0.001200 YES Predicted change in Energy=-2.004615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046352 -0.097035 -0.036734 2 6 0 -0.128525 -0.151076 1.468907 3 6 0 1.178838 -0.019673 2.257132 4 6 0 1.069551 -0.009638 3.670975 5 6 0 2.184365 0.136092 4.447164 6 6 0 3.510953 0.155744 3.808957 7 6 0 3.560755 0.241930 2.340774 8 6 0 2.426323 0.109347 1.573097 9 6 0 2.469954 0.144019 0.058440 10 6 0 1.295791 -0.620525 -0.569689 11 1 0 1.392090 -1.692913 -0.358241 12 1 0 1.328826 -0.511192 -1.657026 13 1 0 3.428288 -0.255396 -0.288144 14 1 0 2.437950 1.195401 -0.262852 15 1 0 4.537976 0.379358 1.886057 16 1 0 3.990362 -0.811959 4.075986 17 7 0 4.532238 1.150307 4.519334 18 8 0 4.275254 1.418636 5.672042 19 8 0 5.479636 1.490986 3.844951 20 1 0 2.134993 0.197046 5.529841 21 1 0 0.076604 -0.083912 4.102555 22 8 0 -1.155763 -0.286706 2.102048 23 1 0 -0.903735 -0.643285 -0.439977 24 1 0 -0.181355 0.956765 -0.328748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508850 0.000000 3 C 2.601711 1.532241 0.000000 4 C 3.872982 2.510875 1.418096 0.000000 5 C 5.013561 3.781790 2.414868 1.366205 0.000000 6 C 5.244775 4.337715 2.806723 2.450884 1.472253 7 C 4.333436 3.811219 2.397699 2.835281 2.518438 8 C 2.957748 2.570199 1.428555 2.501216 2.884358 9 C 2.529618 2.971295 2.554999 3.877519 4.398013 10 C 1.536044 2.530797 2.892337 4.290408 5.150810 11 H 2.172398 2.833373 3.112135 4.378588 5.202391 12 H 2.165176 3.467711 3.947749 5.357833 6.197746 13 H 3.487322 3.968505 3.404999 4.615047 4.911593 14 H 2.809498 3.376208 3.067912 4.335854 4.834324 15 H 4.994011 4.715040 3.403048 3.920106 3.486823 16 H 5.806948 4.919233 3.441019 3.055960 2.073210 17 N 6.578534 5.720263 4.210903 3.749052 2.558584 18 O 7.318721 6.286780 4.828886 4.039897 2.741726 19 O 6.937279 6.308202 4.827020 4.661651 3.613476 20 H 5.985943 4.662176 3.416406 2.152503 1.085515 21 H 4.141135 2.642477 2.150496 1.085229 2.147048 22 O 2.416848 1.214282 2.354935 2.736845 4.103021 23 H 1.093663 2.118268 3.464159 4.603835 5.833347 24 H 1.101813 2.112265 3.080638 4.300754 5.392538 6 7 8 9 10 6 C 0.000000 7 C 1.471554 0.000000 8 C 2.485487 1.376170 0.000000 9 C 3.892325 2.531498 1.515681 0.000000 10 C 4.968106 3.787438 2.530286 1.535492 0.000000 11 H 5.027191 3.966284 2.836872 2.170193 1.097270 12 H 5.923129 4.640162 3.467457 2.162013 1.093320 13 H 4.118507 2.678822 2.145037 1.094558 2.181773 14 H 4.337263 2.991432 2.133156 1.099843 2.167086 15 H 2.191421 1.086561 2.151727 2.769888 4.188343 16 H 1.112469 2.075140 3.091840 4.400705 5.373979 17 N 1.592738 2.552460 3.768129 5.016493 6.285586 18 O 2.377002 3.604510 4.683390 6.032933 7.210727 19 O 2.379050 2.739488 4.048823 5.020973 6.438330 20 H 2.203727 3.493560 3.968425 5.481901 6.211035 21 H 3.455197 3.917825 3.457844 4.704778 4.858418 22 O 4.988741 4.752051 3.642525 4.184218 3.641391 23 H 6.179106 5.333653 3.963358 3.500007 2.203464 24 H 5.603157 4.651959 3.336932 2.799984 2.174363 11 12 13 14 15 11 H 0.000000 12 H 1.757075 0.000000 13 H 2.493486 2.519328 0.000000 14 H 3.073317 2.467050 1.756764 0.000000 15 H 4.384949 4.862629 2.522195 3.113494 0.000000 16 H 5.214351 6.327848 4.435235 5.026429 2.552432 17 N 6.460276 7.153311 5.128991 5.220860 2.743819 18 O 7.372834 8.131477 6.248483 6.216791 3.934820 19 O 6.671736 7.177025 4.933594 5.119890 2.441251 20 H 6.228432 7.266538 5.977145 5.885898 4.368608 21 H 4.921187 5.909602 5.526430 5.125365 5.003132 22 O 3.810774 4.511565 5.169867 4.550183 5.736633 23 H 2.525711 2.546171 4.352004 3.818245 6.005702 24 H 3.081784 2.489953 3.807953 2.630979 5.245078 16 17 18 19 20 16 H 0.000000 17 N 2.083429 0.000000 18 O 2.757556 1.211106 0.000000 19 O 2.752248 1.211782 2.189527 0.000000 20 H 2.564017 2.770671 2.468445 3.962294 0.000000 21 H 3.980987 4.642163 4.727537 5.633775 2.520526 22 O 5.536688 6.345206 6.719300 7.087060 4.776281 23 H 6.661422 7.573740 8.272256 7.978919 6.751204 24 H 6.319278 6.764563 7.488936 7.053508 6.345526 21 22 23 24 21 H 0.000000 22 O 2.358364 0.000000 23 H 4.680657 2.579255 0.000000 24 H 4.559166 2.899044 1.759080 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.377854 -0.234538 0.384862 2 6 0 2.417945 0.911050 0.177902 3 6 0 0.941218 0.569193 -0.046087 4 6 0 0.048603 1.663570 -0.174837 5 6 0 -1.289264 1.445131 -0.344872 6 6 0 -1.779486 0.067928 -0.519580 7 6 0 -0.829852 -1.030176 -0.279095 8 6 0 0.512901 -0.792822 -0.093296 9 6 0 1.510079 -1.917173 0.103576 10 6 0 2.926045 -1.514917 -0.333420 11 1 0 2.953817 -1.366403 -1.420238 12 1 0 3.621868 -2.328170 -0.110267 13 1 0 1.169976 -2.805421 -0.438091 14 1 0 1.517381 -2.188058 1.169514 15 1 0 -1.228933 -2.040737 -0.289903 16 1 0 -2.079334 -0.014074 -1.587735 17 7 0 -3.196721 -0.182887 0.162587 18 8 0 -3.865818 0.810095 0.344449 19 8 0 -3.470277 -1.343107 0.380468 20 1 0 -2.008535 2.256374 -0.398519 21 1 0 0.460341 2.664621 -0.096795 22 8 0 2.729440 2.084697 0.180250 23 1 0 4.371240 0.098455 0.071177 24 1 0 3.436194 -0.413344 1.470503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5152612 0.4206921 0.3396156 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.6628318027 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000028 0.000004 -0.000033 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) = -667.096465179 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029613 0.000020239 0.000008606 2 6 0.000022217 -0.000001564 0.000018971 3 6 0.000025774 0.000013557 -0.000035103 4 6 -0.000008468 0.000017458 -0.000003200 5 6 0.000052859 -0.000008066 0.000007843 6 6 -0.000092443 -0.000010514 -0.000063518 7 6 -0.000005859 -0.000019284 -0.000012217 8 6 -0.000026860 0.000002084 0.000041427 9 6 0.000013139 -0.000001096 0.000009854 10 6 0.000009091 -0.000009234 -0.000003860 11 1 0.000000361 -0.000000374 -0.000000016 12 1 -0.000003071 0.000000594 -0.000004012 13 1 0.000001971 -0.000001620 -0.000000897 14 1 -0.000002625 0.000001387 0.000003286 15 1 0.000000225 0.000005672 -0.000000546 16 1 0.000000241 -0.000016842 0.000011104 17 7 0.000038398 0.000048193 0.000098809 18 8 0.000015903 -0.000010922 -0.000071202 19 8 -0.000012420 0.000001373 0.000001220 20 1 -0.000009458 -0.000004571 0.000003885 21 1 0.000000037 -0.000002292 0.000002155 22 8 -0.000001172 -0.000021290 -0.000007303 23 1 0.000000856 -0.000002448 -0.000002636 24 1 0.000010916 -0.000000441 -0.000002649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098809 RMS 0.000024772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073524 RMS 0.000011250 Search for a local minimum. Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -2.83D-07 DEPred=-2.00D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 9.49D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00120 0.00243 0.00623 0.00731 0.01092 Eigenvalues --- 0.01366 0.01465 0.01665 0.02059 0.02255 Eigenvalues --- 0.02690 0.02832 0.03256 0.03516 0.03819 Eigenvalues --- 0.04454 0.04734 0.05031 0.05627 0.06064 Eigenvalues --- 0.06867 0.07926 0.08073 0.08092 0.09386 Eigenvalues --- 0.09422 0.10660 0.12248 0.14356 0.15919 Eigenvalues --- 0.16087 0.16186 0.18427 0.18966 0.20331 Eigenvalues --- 0.21685 0.22510 0.23574 0.24376 0.25071 Eigenvalues --- 0.26502 0.27860 0.28276 0.28817 0.29550 Eigenvalues --- 0.31101 0.31416 0.31870 0.31909 0.31944 Eigenvalues --- 0.31982 0.32005 0.32012 0.32115 0.32774 Eigenvalues --- 0.33246 0.33953 0.35053 0.44006 0.46050 Eigenvalues --- 0.50853 0.55357 0.57078 0.71259 0.93861 Eigenvalues --- 0.99277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.64336260D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74602 -0.63269 -0.21871 0.25576 -0.18001 RFO-DIIS coefs: 0.06292 -0.03328 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053590 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85131 0.00000 -0.00003 -0.00001 -0.00004 2.85128 R2 2.90270 0.00001 0.00009 -0.00001 0.00009 2.90279 R3 2.06672 0.00000 -0.00002 0.00002 -0.00000 2.06672 R4 2.08212 -0.00000 0.00000 -0.00000 0.00000 2.08212 R5 2.89552 -0.00001 0.00029 -0.00015 0.00014 2.89566 R6 2.29466 -0.00000 -0.00006 0.00003 -0.00003 2.29463 R7 2.67981 0.00001 -0.00015 0.00006 -0.00009 2.67972 R8 2.69958 -0.00004 0.00002 -0.00009 -0.00006 2.69951 R9 2.58175 0.00001 0.00008 -0.00002 0.00006 2.58181 R10 2.05078 0.00000 0.00002 -0.00001 0.00001 2.05079 R11 2.78216 -0.00003 -0.00013 -0.00001 -0.00014 2.78201 R12 2.05133 0.00000 0.00003 -0.00001 0.00002 2.05134 R13 2.78083 -0.00002 -0.00003 -0.00007 -0.00010 2.78073 R14 2.10226 0.00002 0.00015 -0.00002 0.00013 2.10239 R15 3.00984 0.00006 -0.00026 0.00047 0.00021 3.01005 R16 2.60058 -0.00003 0.00011 -0.00017 -0.00006 2.60052 R17 2.05330 0.00000 -0.00001 0.00001 -0.00000 2.05330 R18 2.86422 -0.00001 0.00000 -0.00000 -0.00000 2.86422 R19 2.90166 0.00000 0.00001 0.00002 0.00003 2.90169 R20 2.06841 0.00000 0.00000 0.00001 0.00001 2.06843 R21 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07840 R22 2.07354 0.00000 0.00001 -0.00000 0.00000 2.07354 R23 2.06607 0.00000 0.00000 0.00001 0.00001 2.06609 R24 2.28866 -0.00007 -0.00007 -0.00006 -0.00012 2.28853 R25 2.28994 -0.00001 -0.00002 0.00007 0.00005 2.28998 A1 1.96233 -0.00001 -0.00019 -0.00003 -0.00022 1.96211 A2 1.88319 0.00001 0.00009 -0.00001 0.00008 1.88328 A3 1.86716 0.00001 0.00012 0.00002 0.00014 1.86730 A4 1.96800 -0.00000 0.00001 -0.00001 0.00001 1.96801 A5 1.91884 -0.00000 -0.00012 0.00000 -0.00012 1.91872 A6 1.85868 0.00000 0.00011 0.00003 0.00014 1.85882 A7 2.05307 0.00000 -0.00016 0.00004 -0.00012 2.05295 A8 2.17776 -0.00001 0.00019 -0.00011 0.00008 2.17784 A9 2.05235 0.00001 -0.00002 0.00006 0.00004 2.05239 A10 2.03503 -0.00000 -0.00003 0.00004 0.00001 2.03504 A11 2.10193 0.00000 0.00002 -0.00002 0.00000 2.10193 A12 2.14606 -0.00000 0.00001 -0.00002 -0.00001 2.14605 A13 2.09937 -0.00000 0.00002 -0.00001 0.00001 2.09938 A14 2.05615 0.00000 0.00012 -0.00002 0.00010 2.05625 A15 2.12700 0.00000 -0.00014 0.00003 -0.00011 2.12690 A16 2.08335 -0.00001 -0.00008 -0.00003 -0.00010 2.08324 A17 2.13593 -0.00000 0.00010 -0.00007 0.00003 2.13596 A18 2.06302 0.00002 -0.00002 0.00009 0.00007 2.06309 A19 2.05305 0.00001 0.00015 -0.00002 0.00013 2.05318 A20 1.84693 -0.00001 -0.00037 0.00007 -0.00030 1.84663 A21 1.97443 -0.00000 -0.00016 0.00027 0.00011 1.97454 A22 1.85026 0.00000 -0.00024 0.00011 -0.00013 1.85014 A23 1.96786 -0.00001 0.00039 -0.00026 0.00013 1.96799 A24 1.73128 0.00000 0.00014 -0.00018 -0.00004 1.73125 A25 2.12118 -0.00000 -0.00014 0.00005 -0.00008 2.12110 A26 2.04359 0.00000 0.00009 -0.00003 0.00007 2.04366 A27 2.11779 0.00000 0.00005 -0.00003 0.00002 2.11781 A28 2.05042 0.00001 0.00003 0.00001 0.00004 2.05046 A29 2.10100 0.00001 0.00001 0.00004 0.00005 2.10106 A30 2.13120 -0.00002 -0.00003 -0.00006 -0.00009 2.13111 A31 1.95562 -0.00000 0.00004 0.00000 0.00004 1.95566 A32 1.91058 0.00000 0.00001 0.00003 0.00004 1.91062 A33 1.88910 -0.00000 -0.00005 -0.00004 -0.00009 1.88901 A34 1.93723 -0.00000 0.00003 0.00001 0.00004 1.93727 A35 1.91158 0.00000 -0.00005 -0.00001 -0.00006 1.91151 A36 1.85648 0.00000 0.00002 0.00001 0.00003 1.85651 A37 1.93535 -0.00000 -0.00005 -0.00003 -0.00008 1.93527 A38 1.92080 0.00000 -0.00000 -0.00000 -0.00000 1.92079 A39 1.91494 0.00000 0.00002 -0.00003 -0.00002 1.91492 A40 1.91844 0.00000 0.00001 0.00003 0.00004 1.91848 A41 1.91127 0.00000 0.00004 0.00001 0.00004 1.91132 A42 1.86161 -0.00000 -0.00001 0.00003 0.00002 1.86163 A43 2.01174 0.00001 -0.00026 0.00029 0.00003 2.01177 A44 2.01380 -0.00001 0.00014 -0.00016 -0.00002 2.01378 A45 2.25660 -0.00000 0.00012 -0.00013 -0.00001 2.25659 D1 0.50972 0.00001 0.00114 0.00016 0.00130 0.51103 D2 -2.63634 0.00001 0.00154 0.00013 0.00167 -2.63467 D3 2.69085 0.00000 0.00110 0.00012 0.00122 2.69208 D4 -0.45520 0.00000 0.00150 0.00009 0.00159 -0.45361 D5 -1.59843 0.00001 0.00133 0.00016 0.00149 -1.59694 D6 1.53870 0.00001 0.00173 0.00013 0.00185 1.54055 D7 -0.97477 0.00000 -0.00067 -0.00002 -0.00069 -0.97546 D8 1.15166 -0.00000 -0.00069 -0.00000 -0.00069 1.15096 D9 -3.08827 -0.00000 -0.00070 0.00001 -0.00068 -3.08896 D10 -3.10862 0.00000 -0.00066 0.00002 -0.00064 -3.10925 D11 -0.98219 0.00000 -0.00068 0.00004 -0.00064 -0.98283 D12 1.06106 0.00000 -0.00069 0.00006 -0.00063 1.06043 D13 1.10342 0.00000 -0.00073 -0.00001 -0.00073 1.10268 D14 -3.05334 0.00000 -0.00074 0.00001 -0.00074 -3.05408 D15 -1.01009 0.00000 -0.00075 0.00002 -0.00073 -1.01082 D16 3.09101 -0.00001 -0.00076 -0.00007 -0.00083 3.09019 D17 -0.03115 -0.00001 -0.00100 -0.00017 -0.00117 -0.03232 D18 -0.04644 -0.00001 -0.00113 -0.00004 -0.00117 -0.04761 D19 3.11459 -0.00001 -0.00137 -0.00014 -0.00151 3.11307 D20 -3.11441 -0.00000 -0.00012 -0.00024 -0.00036 -3.11477 D21 -0.01130 -0.00000 -0.00012 -0.00013 -0.00025 -0.01155 D22 0.00721 -0.00000 0.00013 -0.00014 -0.00001 0.00721 D23 3.11033 0.00000 0.00013 -0.00003 0.00010 3.11043 D24 3.12629 0.00001 0.00038 0.00015 0.00054 3.12683 D25 0.02008 0.00000 0.00024 0.00006 0.00030 0.02038 D26 0.00541 0.00000 0.00012 0.00005 0.00017 0.00558 D27 -3.10081 0.00000 -0.00001 -0.00005 -0.00006 -3.10087 D28 -0.09941 0.00000 -0.00024 0.00010 -0.00014 -0.09955 D29 3.08831 0.00000 -0.00019 0.00018 -0.00001 3.08831 D30 3.08226 -0.00000 -0.00025 -0.00001 -0.00026 3.08200 D31 -0.01320 -0.00000 -0.00019 0.00007 -0.00012 -0.01333 D32 0.17431 -0.00000 0.00012 0.00001 0.00013 0.17444 D33 -1.88799 -0.00000 0.00062 -0.00017 0.00045 -1.88755 D34 2.51800 -0.00000 0.00072 -0.00011 0.00060 2.51860 D35 -3.01149 -0.00000 0.00007 -0.00007 0.00001 -3.01148 D36 1.20939 -0.00000 0.00057 -0.00024 0.00032 1.20971 D37 -0.66781 -0.00000 0.00067 -0.00019 0.00048 -0.66733 D38 -0.16541 0.00000 0.00014 -0.00011 0.00003 -0.16538 D39 3.01343 -0.00000 -0.00023 0.00010 -0.00014 3.01330 D40 1.89511 -0.00000 -0.00042 0.00005 -0.00038 1.89474 D41 -1.20923 -0.00000 -0.00080 0.00025 -0.00054 -1.20977 D42 -2.51194 -0.00000 -0.00021 -0.00022 -0.00043 -2.51237 D43 0.66690 -0.00000 -0.00058 -0.00001 -0.00060 0.66631 D44 0.39242 -0.00001 0.00065 -0.00006 0.00060 0.39302 D45 -2.79376 -0.00000 0.00053 0.00009 0.00061 -2.79314 D46 2.77562 0.00000 0.00112 -0.00008 0.00104 2.77666 D47 -0.41056 0.00001 0.00099 0.00007 0.00106 -0.40950 D48 -1.55680 -0.00000 0.00106 -0.00014 0.00092 -1.55588 D49 1.54020 0.00001 0.00093 0.00001 0.00094 1.54114 D50 0.07683 -0.00000 -0.00027 0.00008 -0.00019 0.07665 D51 -3.10079 -0.00000 -0.00012 0.00018 0.00006 -3.10073 D52 -3.10359 -0.00000 0.00012 -0.00013 -0.00001 -3.10360 D53 0.00197 0.00000 0.00027 -0.00004 0.00023 0.00220 D54 -0.48688 0.00000 0.00027 0.00005 0.00033 -0.48656 D55 -2.64385 0.00000 0.00020 0.00002 0.00022 -2.64363 D56 1.62273 -0.00000 0.00020 0.00002 0.00021 1.62295 D57 2.69176 -0.00000 0.00012 -0.00005 0.00008 2.69184 D58 0.53480 -0.00000 0.00005 -0.00008 -0.00003 0.53477 D59 -1.48181 -0.00000 0.00005 -0.00009 -0.00004 -1.48184 D60 0.95819 -0.00000 -0.00005 -0.00009 -0.00014 0.95805 D61 -1.16961 -0.00000 -0.00002 -0.00009 -0.00011 -1.16972 D62 3.07385 -0.00000 -0.00003 -0.00014 -0.00018 3.07368 D63 3.10012 -0.00000 0.00001 -0.00004 -0.00003 3.10009 D64 0.97231 -0.00000 0.00004 -0.00004 -0.00000 0.97231 D65 -1.06740 -0.00000 0.00003 -0.00010 -0.00007 -1.06747 D66 -1.13838 0.00000 0.00002 -0.00003 -0.00001 -1.13838 D67 3.01701 0.00000 0.00005 -0.00003 0.00002 3.01703 D68 0.97729 0.00000 0.00004 -0.00009 -0.00005 0.97724 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004194 0.001800 NO RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-7.979747D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046343 -0.096748 -0.036736 2 6 0 -0.128581 -0.151692 1.468849 3 6 0 1.178765 -0.019565 2.257127 4 6 0 1.069454 -0.009338 3.670919 5 6 0 2.184255 0.136605 4.447141 6 6 0 3.510740 0.156095 3.808890 7 6 0 3.560655 0.242070 2.340751 8 6 0 2.426227 0.109475 1.573124 9 6 0 2.469987 0.143862 0.058466 10 6 0 1.295731 -0.620557 -0.569682 11 1 0 1.391813 -1.692954 -0.358164 12 1 0 1.328771 -0.511283 -1.657033 13 1 0 3.428307 -0.255705 -0.288003 14 1 0 2.438096 1.195213 -0.262931 15 1 0 4.537872 0.379504 1.886029 16 1 0 3.989734 -0.811884 4.075941 17 7 0 4.532521 1.150215 4.519420 18 8 0 4.276191 1.417834 5.672369 19 8 0 5.479593 1.491272 3.844726 20 1 0 2.134874 0.197716 5.529818 21 1 0 0.076550 -0.083741 4.102589 22 8 0 -1.155641 -0.288925 2.101900 23 1 0 -0.903876 -0.642429 -0.440427 24 1 0 -0.180678 0.957281 -0.328231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508831 0.000000 3 C 2.601664 1.532316 0.000000 4 C 3.872900 2.510908 1.418048 0.000000 5 C 5.013500 3.781870 2.414862 1.366236 0.000000 6 C 5.244579 4.337647 2.806587 2.450772 1.472178 7 C 4.333322 3.811262 2.397675 2.835249 2.518428 8 C 2.957666 2.570238 1.428521 2.501138 2.884312 9 C 2.529600 2.971378 2.555009 3.877471 4.397972 10 C 1.536089 2.530634 2.892356 4.290394 5.150852 11 H 2.172437 2.832855 3.112133 4.378583 5.202520 12 H 2.165211 3.467610 3.947776 5.357823 6.197786 13 H 3.487348 3.968475 3.404980 4.614970 4.911533 14 H 2.809407 3.376543 3.067946 4.335816 4.834239 15 H 4.993884 4.715081 3.403024 3.920072 3.486805 16 H 5.806501 4.918668 3.440552 3.055513 2.072963 17 N 6.578714 5.720735 4.211179 3.749314 2.558707 18 O 7.319300 6.287687 4.829497 4.040518 2.742067 19 O 6.937113 6.308386 4.827030 4.661692 3.613486 20 H 5.985896 4.662272 3.416411 2.152556 1.085524 21 H 4.141170 2.642590 2.150518 1.085234 2.147018 22 O 2.416865 1.214265 2.355016 2.736976 4.103186 23 H 1.093662 2.118312 3.464413 4.604129 5.833676 24 H 1.101813 2.112353 3.079998 4.300045 5.391716 6 7 8 9 10 6 C 0.000000 7 C 1.471501 0.000000 8 C 2.485355 1.376138 0.000000 9 C 3.892171 2.531407 1.515680 0.000000 10 C 4.968032 3.787430 2.530334 1.535508 0.000000 11 H 5.027243 3.966401 2.837013 2.170238 1.097272 12 H 5.923064 4.640164 3.467516 2.162065 1.093327 13 H 4.118361 2.678739 2.145067 1.094564 2.181821 14 H 4.337056 2.991284 2.133088 1.099842 2.167052 15 H 2.191417 1.086561 2.151713 2.769776 4.188331 16 H 1.112535 2.075045 3.091528 4.400361 5.373645 17 N 1.592848 2.552616 3.768324 5.016662 6.285809 18 O 2.377069 3.604732 4.683799 6.033348 7.211198 19 O 2.379152 2.739484 4.048775 5.020858 6.438286 20 H 2.203710 3.493561 3.968387 5.481870 6.211089 21 H 3.455060 3.917807 3.457818 4.704814 4.858466 22 O 4.988684 4.752099 3.642541 4.184269 3.640955 23 H 6.179253 5.333791 3.963501 3.500014 2.203510 24 H 5.602164 4.651082 3.336148 2.799502 2.174317 11 12 13 14 15 11 H 0.000000 12 H 1.757094 0.000000 13 H 2.493575 2.519447 0.000000 14 H 3.073318 2.467032 1.756789 0.000000 15 H 4.385108 4.862624 2.522110 3.113273 0.000000 16 H 5.214093 6.327564 4.434922 5.026114 2.552563 17 N 6.460533 7.153541 5.129055 5.221065 2.743861 18 O 7.373193 8.131968 6.248653 6.217390 3.934842 19 O 6.671846 7.176970 4.933473 5.119688 2.441181 20 H 6.228572 7.266588 5.977089 5.885821 4.368598 21 H 4.921159 5.909661 5.526404 5.125465 5.003112 22 O 3.809558 4.511244 5.169653 4.550828 5.736680 23 H 2.525977 2.545985 4.352080 3.818011 6.005778 24 H 3.081780 2.490146 3.807588 2.630372 5.244186 16 17 18 19 20 16 H 0.000000 17 N 2.083536 0.000000 18 O 2.757224 1.211040 0.000000 19 O 2.752757 1.211807 2.189485 0.000000 20 H 2.563895 2.770717 2.468653 3.962319 0.000000 21 H 3.980441 4.642421 4.728205 5.633829 2.520495 22 O 5.535811 6.345921 6.720571 7.087516 4.776498 23 H 6.661360 7.574171 8.273093 7.978966 6.751568 24 H 6.318149 6.763963 7.488858 7.052474 6.344719 21 22 23 24 21 H 0.000000 22 O 2.358634 0.000000 23 H 4.681065 2.579104 0.000000 24 H 4.558735 2.899848 1.759169 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.377750 -0.234776 0.385426 2 6 0 2.418187 0.910964 0.177850 3 6 0 0.941272 0.569237 -0.045612 4 6 0 0.048721 1.663653 -0.173931 5 6 0 -1.289207 1.445336 -0.343896 6 6 0 -1.779340 0.068248 -0.519125 7 6 0 -0.829827 -1.029992 -0.279105 8 6 0 0.512889 -0.792710 -0.093183 9 6 0 1.509984 -1.917229 0.103149 10 6 0 2.926042 -1.514875 -0.333515 11 1 0 2.953989 -1.365877 -1.420265 12 1 0 3.621837 -2.328225 -0.110591 13 1 0 1.169840 -2.805218 -0.438927 14 1 0 1.517212 -2.188545 1.168976 15 1 0 -1.228946 -2.040535 -0.290193 16 1 0 -2.078793 -0.013144 -1.587506 17 7 0 -3.196975 -0.182891 0.162345 18 8 0 -3.866501 0.809835 0.343579 19 8 0 -3.470239 -1.343178 0.380375 20 1 0 -2.008469 2.256620 -0.397218 21 1 0 0.460432 2.664709 -0.095747 22 8 0 2.730028 2.084503 0.178938 23 1 0 4.371452 0.098004 0.072520 24 1 0 3.435149 -0.413968 1.471053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5154590 0.4206542 0.3395857 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.6573878594 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000041 0.000007 0.000014 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) = -667.096465270 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012711 0.000010639 -0.000001496 2 6 0.000046889 -0.000004302 0.000018364 3 6 -0.000020130 0.000004122 -0.000053765 4 6 -0.000010249 0.000019445 0.000043861 5 6 0.000017817 0.000006685 0.000001084 6 6 -0.000015634 -0.000041582 -0.000024539 7 6 0.000002728 0.000014592 0.000001399 8 6 -0.000020061 -0.000022547 0.000001347 9 6 -0.000002857 0.000003694 0.000000477 10 6 0.000005242 -0.000000267 -0.000000842 11 1 0.000000460 0.000001444 -0.000002033 12 1 0.000000361 0.000002080 0.000001945 13 1 -0.000002703 -0.000000439 0.000002137 14 1 0.000002498 0.000001879 -0.000003550 15 1 0.000001191 -0.000002477 0.000002647 16 1 0.000001649 0.000010887 0.000006427 17 7 0.000064219 0.000030005 -0.000004383 18 8 -0.000017105 -0.000002314 -0.000000422 19 8 -0.000035989 -0.000011168 0.000011739 20 1 -0.000006433 -0.000006282 -0.000000644 21 1 -0.000001945 -0.000001206 -0.000008276 22 8 -0.000004294 -0.000012688 0.000006593 23 1 0.000002896 0.000000771 0.000002874 24 1 0.000004161 -0.000000972 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064219 RMS 0.000016756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041992 RMS 0.000007173 Search for a local minimum. Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -9.12D-08 DEPred=-7.98D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.69D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 0 -1 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00116 0.00205 0.00606 0.00746 0.01109 Eigenvalues --- 0.01250 0.01486 0.01739 0.02073 0.02267 Eigenvalues --- 0.02681 0.02858 0.03374 0.03566 0.03908 Eigenvalues --- 0.04428 0.04520 0.05032 0.05635 0.06052 Eigenvalues --- 0.06809 0.07845 0.08003 0.08107 0.09379 Eigenvalues --- 0.09426 0.10632 0.12250 0.13662 0.15770 Eigenvalues --- 0.15896 0.16191 0.18059 0.18948 0.20326 Eigenvalues --- 0.21590 0.22540 0.23301 0.24373 0.25063 Eigenvalues --- 0.26591 0.27959 0.28206 0.28823 0.29518 Eigenvalues --- 0.31206 0.31716 0.31870 0.31913 0.31963 Eigenvalues --- 0.32005 0.32010 0.32032 0.32771 0.33143 Eigenvalues --- 0.33278 0.34292 0.35219 0.43863 0.45900 Eigenvalues --- 0.50830 0.55724 0.56853 0.76393 0.91671 Eigenvalues --- 0.99083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.85987882D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.87268 -0.77491 -0.13199 -0.16305 0.42618 RFO-DIIS coefs: -0.22892 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050619 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85128 0.00000 -0.00002 0.00001 -0.00001 2.85126 R2 2.90279 0.00000 0.00006 0.00000 0.00006 2.90285 R3 2.06672 -0.00000 -0.00002 0.00000 -0.00002 2.06671 R4 2.08212 -0.00000 -0.00000 0.00000 -0.00000 2.08212 R5 2.89566 -0.00004 0.00002 -0.00006 -0.00005 2.89561 R6 2.29463 0.00001 -0.00001 0.00001 -0.00000 2.29463 R7 2.67972 0.00003 0.00001 0.00001 0.00002 2.67975 R8 2.69951 -0.00001 -0.00008 0.00001 -0.00007 2.69945 R9 2.58181 0.00000 0.00006 -0.00003 0.00003 2.58184 R10 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05080 R11 2.78201 -0.00000 -0.00011 0.00004 -0.00007 2.78194 R12 2.05134 -0.00000 -0.00000 0.00001 0.00001 2.05135 R13 2.78073 -0.00000 -0.00008 0.00003 -0.00005 2.78069 R14 2.10239 -0.00001 0.00011 -0.00008 0.00003 2.10242 R15 3.01005 0.00002 0.00002 0.00013 0.00015 3.01019 R16 2.60052 0.00001 0.00000 0.00004 0.00004 2.60057 R17 2.05330 -0.00000 -0.00001 0.00001 0.00000 2.05330 R18 2.86422 -0.00000 -0.00000 0.00001 0.00001 2.86423 R19 2.90169 -0.00001 0.00003 -0.00003 -0.00000 2.90169 R20 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06842 R21 2.07840 0.00000 -0.00000 0.00001 0.00001 2.07841 R22 2.07354 -0.00000 -0.00000 -0.00000 -0.00000 2.07354 R23 2.06609 -0.00000 0.00000 0.00000 0.00000 2.06609 R24 2.28853 0.00000 -0.00007 0.00002 -0.00005 2.28849 R25 2.28998 -0.00004 -0.00005 0.00002 -0.00004 2.28995 A1 1.96211 -0.00001 -0.00014 0.00001 -0.00013 1.96198 A2 1.88328 0.00000 0.00003 0.00001 0.00004 1.88332 A3 1.86730 0.00000 0.00013 -0.00004 0.00009 1.86739 A4 1.96801 -0.00000 -0.00002 0.00002 0.00000 1.96801 A5 1.91872 0.00000 -0.00009 0.00000 -0.00008 1.91864 A6 1.85882 0.00000 0.00011 -0.00000 0.00010 1.85892 A7 2.05295 0.00001 -0.00008 0.00002 -0.00006 2.05289 A8 2.17784 0.00000 0.00004 0.00002 0.00006 2.17789 A9 2.05239 -0.00001 0.00004 -0.00004 0.00000 2.05239 A10 2.03504 -0.00001 -0.00001 0.00000 -0.00001 2.03503 A11 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A12 2.14605 0.00000 0.00002 -0.00001 0.00001 2.14606 A13 2.09938 -0.00001 -0.00002 0.00001 -0.00000 2.09938 A14 2.05625 -0.00001 0.00001 -0.00002 -0.00001 2.05624 A15 2.12690 0.00001 0.00001 0.00001 0.00002 2.12692 A16 2.08324 -0.00000 -0.00008 0.00004 -0.00003 2.08321 A17 2.13596 -0.00001 -0.00005 0.00001 -0.00005 2.13591 A18 2.06309 0.00001 0.00012 -0.00005 0.00008 2.06317 A19 2.05318 0.00001 0.00014 -0.00007 0.00007 2.05324 A20 1.84663 0.00000 -0.00026 0.00020 -0.00006 1.84657 A21 1.97454 -0.00001 0.00001 -0.00008 -0.00007 1.97447 A22 1.85014 0.00000 -0.00007 0.00016 0.00009 1.85023 A23 1.96799 -0.00000 0.00005 -0.00008 -0.00003 1.96796 A24 1.73125 0.00000 0.00007 -0.00007 0.00000 1.73125 A25 2.12110 -0.00000 -0.00007 0.00004 -0.00003 2.12107 A26 2.04366 -0.00000 -0.00000 0.00001 0.00000 2.04366 A27 2.11781 0.00000 0.00008 -0.00005 0.00003 2.11785 A28 2.05046 -0.00000 0.00003 -0.00003 -0.00000 2.05046 A29 2.10106 0.00000 0.00008 -0.00001 0.00007 2.10113 A30 2.13111 -0.00000 -0.00010 0.00002 -0.00008 2.13103 A31 1.95566 -0.00000 0.00009 -0.00001 0.00008 1.95574 A32 1.91062 0.00000 0.00003 -0.00005 -0.00002 1.91060 A33 1.88901 0.00000 -0.00008 0.00006 -0.00003 1.88899 A34 1.93727 0.00000 0.00001 -0.00002 -0.00000 1.93727 A35 1.91151 0.00000 -0.00006 0.00002 -0.00003 1.91148 A36 1.85651 -0.00000 0.00000 -0.00001 -0.00000 1.85650 A37 1.93527 -0.00000 -0.00003 0.00002 -0.00002 1.93525 A38 1.92079 -0.00000 0.00001 -0.00001 -0.00001 1.92079 A39 1.91492 0.00000 -0.00003 0.00002 -0.00000 1.91492 A40 1.91848 0.00000 0.00003 -0.00000 0.00002 1.91850 A41 1.91132 0.00000 0.00003 -0.00004 -0.00001 1.91131 A42 1.86163 -0.00000 -0.00000 0.00001 0.00001 1.86163 A43 2.01177 -0.00002 -0.00005 -0.00001 -0.00006 2.01171 A44 2.01378 -0.00000 -0.00002 -0.00001 -0.00003 2.01375 A45 2.25659 0.00002 0.00008 0.00002 0.00010 2.25668 D1 0.51103 0.00001 0.00116 -0.00005 0.00111 0.51214 D2 -2.63467 0.00000 0.00114 0.00024 0.00138 -2.63328 D3 2.69208 0.00000 0.00106 -0.00001 0.00105 2.69313 D4 -0.45361 0.00000 0.00105 0.00028 0.00133 -0.45229 D5 -1.59694 0.00001 0.00127 -0.00003 0.00124 -1.59570 D6 1.54055 0.00000 0.00125 0.00026 0.00151 1.54206 D7 -0.97546 0.00000 -0.00044 0.00008 -0.00036 -0.97582 D8 1.15096 -0.00000 -0.00042 0.00007 -0.00034 1.15062 D9 -3.08896 0.00000 -0.00043 0.00009 -0.00034 -3.08929 D10 -3.10925 0.00000 -0.00036 0.00004 -0.00032 -3.10957 D11 -0.98283 0.00000 -0.00034 0.00004 -0.00030 -0.98313 D12 1.06043 0.00000 -0.00035 0.00006 -0.00029 1.06014 D13 1.10268 0.00000 -0.00042 0.00003 -0.00039 1.10229 D14 -3.05408 -0.00000 -0.00040 0.00003 -0.00037 -3.05445 D15 -1.01082 0.00000 -0.00041 0.00005 -0.00037 -1.01118 D16 3.09019 -0.00001 -0.00085 -0.00013 -0.00098 3.08920 D17 -0.03232 -0.00001 -0.00117 -0.00007 -0.00124 -0.03355 D18 -0.04761 -0.00001 -0.00083 -0.00040 -0.00123 -0.04884 D19 3.11307 -0.00001 -0.00115 -0.00034 -0.00149 3.11159 D20 -3.11477 -0.00000 -0.00037 0.00005 -0.00032 -3.11509 D21 -0.01155 -0.00000 -0.00015 -0.00000 -0.00015 -0.01170 D22 0.00721 -0.00000 -0.00004 -0.00001 -0.00006 0.00715 D23 3.11043 -0.00000 0.00018 -0.00007 0.00011 3.11054 D24 3.12683 0.00000 0.00054 -0.00020 0.00033 3.12716 D25 0.02038 0.00001 0.00036 0.00015 0.00051 0.02089 D26 0.00558 0.00000 0.00020 -0.00013 0.00006 0.00564 D27 -3.10087 0.00001 0.00002 0.00022 0.00024 -3.10063 D28 -0.09955 0.00000 -0.00001 0.00008 0.00007 -0.09949 D29 3.08831 0.00000 0.00015 -0.00006 0.00010 3.08840 D30 3.08200 -0.00000 -0.00024 0.00014 -0.00011 3.08189 D31 -0.01333 -0.00000 -0.00008 -0.00000 -0.00008 -0.01340 D32 0.17444 0.00000 -0.00005 -0.00001 -0.00007 0.17437 D33 -1.88755 -0.00001 0.00015 -0.00033 -0.00018 -1.88773 D34 2.51860 -0.00000 0.00019 -0.00031 -0.00012 2.51848 D35 -3.01148 0.00000 -0.00022 0.00012 -0.00010 -3.01158 D36 1.20971 -0.00001 -0.00002 -0.00020 -0.00021 1.20950 D37 -0.66733 -0.00000 0.00003 -0.00018 -0.00015 -0.66748 D38 -0.16538 -0.00000 0.00021 -0.00014 0.00008 -0.16530 D39 3.01330 -0.00000 0.00009 -0.00018 -0.00010 3.01320 D40 1.89474 0.00000 -0.00009 0.00020 0.00011 1.89485 D41 -1.20977 0.00000 -0.00021 0.00015 -0.00006 -1.20983 D42 -2.51237 0.00000 -0.00002 0.00016 0.00015 -2.51223 D43 0.66631 0.00001 -0.00014 0.00012 -0.00003 0.66628 D44 0.39302 -0.00000 -0.00014 0.00005 -0.00009 0.39293 D45 -2.79314 0.00000 0.00002 -0.00003 -0.00001 -2.79315 D46 2.77666 -0.00001 0.00014 -0.00023 -0.00009 2.77657 D47 -0.40950 0.00000 0.00030 -0.00031 -0.00001 -0.40951 D48 -1.55588 -0.00000 0.00011 -0.00011 -0.00000 -1.55588 D49 1.54114 0.00001 0.00027 -0.00019 0.00008 1.54123 D50 0.07665 0.00000 -0.00028 0.00021 -0.00008 0.07657 D51 -3.10073 -0.00000 -0.00010 -0.00016 -0.00026 -3.10099 D52 -3.10360 0.00000 -0.00016 0.00026 0.00010 -3.10350 D53 0.00220 -0.00000 0.00003 -0.00010 -0.00008 0.00212 D54 -0.48656 -0.00000 0.00036 -0.00012 0.00024 -0.48632 D55 -2.64363 -0.00000 0.00026 -0.00006 0.00020 -2.64342 D56 1.62295 -0.00000 0.00028 -0.00006 0.00023 1.62317 D57 2.69184 0.00000 0.00017 0.00026 0.00042 2.69226 D58 0.53477 0.00000 0.00007 0.00032 0.00039 0.53516 D59 -1.48184 0.00000 0.00010 0.00032 0.00042 -1.48143 D60 0.95805 -0.00000 -0.00033 0.00000 -0.00033 0.95772 D61 -1.16972 -0.00000 -0.00034 0.00001 -0.00033 -1.17005 D62 3.07368 -0.00000 -0.00037 0.00002 -0.00035 3.07333 D63 3.10009 -0.00000 -0.00023 -0.00008 -0.00030 3.09979 D64 0.97231 -0.00000 -0.00023 -0.00007 -0.00030 0.97201 D65 -1.06747 -0.00000 -0.00026 -0.00006 -0.00032 -1.06779 D66 -1.13838 -0.00000 -0.00025 -0.00008 -0.00033 -1.13871 D67 3.01703 -0.00000 -0.00025 -0.00007 -0.00032 3.01670 D68 0.97724 -0.00000 -0.00028 -0.00006 -0.00034 0.97690 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003775 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-3.273385D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046341 -0.096344 -0.036639 2 6 0 -0.128509 -0.152285 1.468906 3 6 0 1.178778 -0.019695 2.257154 4 6 0 1.069437 -0.009179 3.670954 5 6 0 2.184251 0.136811 4.447173 6 6 0 3.510691 0.156124 3.808904 7 6 0 3.560673 0.241789 2.340775 8 6 0 2.426220 0.109156 1.573151 9 6 0 2.470073 0.143561 0.058492 10 6 0 1.295590 -0.620355 -0.569841 11 1 0 1.391383 -1.692847 -0.358682 12 1 0 1.328603 -0.510723 -1.657157 13 1 0 3.428272 -0.256343 -0.287917 14 1 0 2.438602 1.194944 -0.262855 15 1 0 4.537905 0.379186 1.886069 16 1 0 3.989659 -0.811797 4.076282 17 7 0 4.532468 1.150491 4.519269 18 8 0 4.275985 1.418399 5.672091 19 8 0 5.479526 1.491389 3.844511 20 1 0 2.134817 0.198050 5.529845 21 1 0 0.076526 -0.083561 4.102611 22 8 0 -1.155391 -0.290923 2.101939 23 1 0 -0.904054 -0.641456 -0.440692 24 1 0 -0.180147 0.957928 -0.327491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508823 0.000000 3 C 2.601591 1.532291 0.000000 4 C 3.872829 2.510890 1.418061 0.000000 5 C 5.013429 3.781866 2.414882 1.366250 0.000000 6 C 5.244465 4.337567 2.806539 2.450729 1.472142 7 C 4.333241 3.811236 2.397664 2.835246 2.518426 8 C 2.957569 2.570187 1.428487 2.501128 2.884322 9 C 2.529613 2.971435 2.555036 3.877498 4.397983 10 C 1.536122 2.530541 2.892462 4.290573 5.151063 11 H 2.172460 2.832575 3.112433 4.379081 5.203127 12 H 2.165239 3.467554 3.947833 5.357936 6.197926 13 H 3.487359 3.968369 3.404939 4.614959 4.911541 14 H 2.809544 3.376993 3.068053 4.335825 4.834119 15 H 4.993820 4.715072 3.403019 3.920065 3.486787 16 H 5.806659 4.918605 3.440597 3.055517 2.072900 17 N 6.578479 5.720721 4.211145 3.749274 2.558685 18 O 7.318917 6.287558 4.829348 4.040356 2.741941 19 O 6.936816 6.308345 4.826957 4.661621 3.613436 20 H 5.985805 4.662253 3.416421 2.152546 1.085528 21 H 4.141093 2.642567 2.150523 1.085234 2.147043 22 O 2.416892 1.214263 2.354995 2.736978 4.103205 23 H 1.093653 2.118330 3.464556 4.604354 5.833914 24 H 1.101811 2.112412 3.079417 4.299339 5.390921 6 7 8 9 10 6 C 0.000000 7 C 1.471476 0.000000 8 C 2.485332 1.376162 0.000000 9 C 3.892125 2.531377 1.515684 0.000000 10 C 4.968199 3.787556 2.530401 1.535506 0.000000 11 H 5.027816 3.966825 2.837267 2.170253 1.097270 12 H 5.923177 4.640245 3.467551 2.162058 1.093328 13 H 4.118357 2.678747 2.145057 1.094563 2.181815 14 H 4.336790 2.991060 2.133075 1.099846 2.167032 15 H 2.191397 1.086562 2.151753 2.769744 4.188458 16 H 1.112552 2.075105 3.091627 4.400510 5.374115 17 N 1.592926 2.552638 3.768324 5.016564 6.285882 18 O 2.377074 3.604684 4.683701 6.033160 7.211171 19 O 2.379183 2.739474 4.048742 5.020695 6.438267 20 H 2.203729 3.493587 3.968405 5.481885 6.211300 21 H 3.455025 3.917806 3.457798 4.704843 4.858608 22 O 4.988577 4.752061 3.642474 4.184308 3.640637 23 H 6.179415 5.333898 3.963548 3.500024 2.203533 24 H 5.601334 4.650401 3.335567 2.799257 2.174284 11 12 13 14 15 11 H 0.000000 12 H 1.757099 0.000000 13 H 2.493485 2.519552 0.000000 14 H 3.073302 2.466875 1.756790 0.000000 15 H 4.385524 4.862716 2.522180 3.112942 0.000000 16 H 5.214997 6.328048 4.435078 5.026023 2.552654 17 N 6.461067 7.153504 5.129080 5.220629 2.743845 18 O 7.373670 8.131817 6.248606 6.216872 3.934785 19 O 6.672263 7.176835 4.933474 5.119136 2.441135 20 H 6.229200 7.266728 5.977110 5.885699 4.368609 21 H 4.921563 5.909746 5.526372 5.125551 5.003108 22 O 3.808688 4.511024 5.169388 4.551574 5.736659 23 H 2.526100 2.545906 4.352092 3.818028 6.005867 24 H 3.081767 2.490235 3.807454 2.630246 5.243548 16 17 18 19 20 16 H 0.000000 17 N 2.083615 0.000000 18 O 2.757238 1.211015 0.000000 19 O 2.752832 1.211787 2.189495 0.000000 20 H 2.563801 2.770765 2.468620 3.962342 0.000000 21 H 3.980406 4.642403 4.728066 5.633781 2.520489 22 O 5.535421 6.346093 6.720685 7.087687 4.776516 23 H 6.661869 7.574170 8.272963 7.978852 6.751801 24 H 6.317628 6.762906 7.487598 7.051388 6.343883 21 22 23 24 21 H 0.000000 22 O 2.358666 0.000000 23 H 4.681280 2.578956 0.000000 24 H 4.558112 2.900493 1.759228 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.377494 -0.234836 0.386255 2 6 0 2.418175 0.910936 0.177782 3 6 0 0.941238 0.569260 -0.045442 4 6 0 0.048669 1.663721 -0.173395 5 6 0 -1.289260 1.445439 -0.343507 6 6 0 -1.779310 0.068417 -0.519184 7 6 0 -0.829827 -1.029900 -0.279555 8 6 0 0.512896 -0.792647 -0.093471 9 6 0 1.509883 -1.917279 0.102787 10 6 0 2.926169 -1.514881 -0.333092 11 1 0 2.954711 -1.365755 -1.419807 12 1 0 3.621841 -2.328257 -0.109873 13 1 0 1.169906 -2.805027 -0.439788 14 1 0 1.516651 -2.189030 1.168511 15 1 0 -1.228972 -2.040429 -0.290900 16 1 0 -2.078861 -0.012541 -1.587588 17 7 0 -3.196968 -0.182945 0.162340 18 8 0 -3.866371 0.809759 0.343990 19 8 0 -3.470184 -1.343292 0.380000 20 1 0 -2.008491 2.256769 -0.396640 21 1 0 0.460397 2.664752 -0.094972 22 8 0 2.730235 2.084416 0.177702 23 1 0 4.371483 0.097812 0.074151 24 1 0 3.433904 -0.414127 1.471917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5154583 0.4206648 0.3395906 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.6613563687 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000005 0.000004 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) = -667.096465336 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001945 0.000005511 -0.000003663 2 6 0.000041886 -0.000008270 0.000007087 3 6 -0.000034138 -0.000000067 -0.000032187 4 6 0.000000910 0.000010746 0.000042130 5 6 -0.000022756 0.000007492 -0.000008600 6 6 0.000011624 -0.000052464 -0.000003101 7 6 -0.000019492 0.000018535 -0.000003964 8 6 0.000018006 -0.000006410 -0.000002840 9 6 -0.000007553 -0.000000801 -0.000003468 10 6 0.000001585 0.000001979 0.000003215 11 1 -0.000000215 0.000001130 -0.000001755 12 1 -0.000000369 0.000001753 0.000002619 13 1 -0.000001866 -0.000000721 -0.000000047 14 1 0.000003748 0.000000043 -0.000000169 15 1 0.000000193 -0.000005106 0.000000452 16 1 0.000004380 0.000022273 0.000000607 17 7 0.000033746 0.000005276 -0.000034058 18 8 -0.000005081 0.000010259 0.000025869 19 8 -0.000014815 -0.000001652 0.000013387 20 1 -0.000000540 -0.000004605 -0.000004948 21 1 -0.000000340 -0.000000603 -0.000007476 22 8 -0.000007832 -0.000006200 0.000007521 23 1 0.000001332 0.000001428 0.000003161 24 1 -0.000000467 0.000000475 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052464 RMS 0.000014498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032741 RMS 0.000006184 Search for a local minimum. Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 DE= -6.58D-08 DEPred=-3.27D-08 R= 2.01D+00 Trust test= 2.01D+00 RLast= 4.45D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 0 -1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00116 0.00137 0.00535 0.00652 0.01093 Eigenvalues --- 0.01175 0.01505 0.01743 0.02120 0.02286 Eigenvalues --- 0.02600 0.02817 0.03303 0.03466 0.03734 Eigenvalues --- 0.04391 0.04465 0.05032 0.05634 0.06051 Eigenvalues --- 0.06926 0.07706 0.08007 0.08106 0.09424 Eigenvalues --- 0.09492 0.10720 0.12271 0.14112 0.15351 Eigenvalues --- 0.15920 0.16128 0.18405 0.18973 0.20345 Eigenvalues --- 0.22414 0.22525 0.23407 0.24320 0.25116 Eigenvalues --- 0.26717 0.28110 0.28305 0.28891 0.29563 Eigenvalues --- 0.31218 0.31750 0.31869 0.31916 0.31981 Eigenvalues --- 0.32005 0.32027 0.32172 0.32919 0.33231 Eigenvalues --- 0.33268 0.34726 0.38751 0.42437 0.44448 Eigenvalues --- 0.53122 0.55573 0.56938 0.74462 0.97551 Eigenvalues --- 0.99089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.09619327D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.57361 -1.70997 0.13636 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078182 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85126 -0.00000 -0.00002 -0.00002 -0.00004 2.85122 R2 2.90285 -0.00000 0.00009 -0.00003 0.00006 2.90291 R3 2.06671 -0.00000 -0.00002 0.00000 -0.00002 2.06668 R4 2.08212 0.00000 -0.00001 0.00001 0.00000 2.08212 R5 2.89561 -0.00003 -0.00009 -0.00001 -0.00011 2.89550 R6 2.29463 0.00001 0.00000 0.00001 0.00001 2.29464 R7 2.67975 0.00002 0.00005 -0.00000 0.00005 2.67980 R8 2.69945 0.00001 -0.00009 0.00005 -0.00004 2.69940 R9 2.58184 -0.00001 0.00003 -0.00004 -0.00000 2.58184 R10 2.05080 -0.00000 0.00000 -0.00001 -0.00001 2.05079 R11 2.78194 0.00002 -0.00009 0.00007 -0.00002 2.78192 R12 2.05135 -0.00001 0.00001 -0.00002 -0.00001 2.05134 R13 2.78069 0.00000 -0.00006 0.00002 -0.00004 2.78065 R14 2.10242 -0.00002 0.00003 -0.00006 -0.00003 2.10239 R15 3.01019 0.00002 0.00020 0.00013 0.00033 3.01053 R16 2.60057 -0.00001 0.00008 -0.00009 -0.00001 2.60056 R17 2.05330 -0.00000 0.00000 -0.00000 0.00000 2.05330 R18 2.86423 0.00000 0.00001 0.00001 0.00002 2.86425 R19 2.90169 -0.00001 -0.00001 0.00000 -0.00001 2.90168 R20 2.06842 -0.00000 -0.00001 0.00001 0.00000 2.06843 R21 2.07841 -0.00000 0.00001 -0.00001 0.00000 2.07841 R22 2.07354 -0.00000 -0.00001 0.00000 -0.00001 2.07353 R23 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 R24 2.28849 0.00003 -0.00006 0.00002 -0.00003 2.28845 R25 2.28995 -0.00002 -0.00006 0.00001 -0.00005 2.28989 A1 1.96198 -0.00000 -0.00018 -0.00003 -0.00021 1.96177 A2 1.88332 0.00000 0.00006 -0.00002 0.00004 1.88336 A3 1.86739 0.00000 0.00012 -0.00000 0.00012 1.86751 A4 1.96801 0.00000 0.00000 0.00001 0.00001 1.96802 A5 1.91864 0.00000 -0.00011 0.00005 -0.00006 1.91858 A6 1.85892 -0.00000 0.00014 -0.00002 0.00013 1.85905 A7 2.05289 0.00001 -0.00007 0.00000 -0.00007 2.05282 A8 2.17789 -0.00000 0.00008 -0.00001 0.00006 2.17796 A9 2.05239 -0.00000 -0.00000 0.00001 0.00001 2.05241 A10 2.03503 -0.00000 -0.00002 0.00001 -0.00000 2.03503 A11 2.10193 0.00000 0.00000 0.00000 0.00000 2.10194 A12 2.14606 0.00000 0.00002 -0.00002 0.00000 2.14606 A13 2.09938 -0.00000 -0.00001 -0.00001 -0.00001 2.09936 A14 2.05624 -0.00001 -0.00003 0.00000 -0.00003 2.05621 A15 2.12692 0.00001 0.00005 0.00000 0.00005 2.12697 A16 2.08321 0.00001 -0.00004 0.00003 -0.00000 2.08321 A17 2.13591 -0.00000 -0.00008 0.00002 -0.00006 2.13585 A18 2.06317 -0.00000 0.00011 -0.00005 0.00006 2.06323 A19 2.05324 -0.00001 0.00009 -0.00007 0.00002 2.05326 A20 1.84657 0.00001 -0.00005 0.00016 0.00011 1.84668 A21 1.97447 0.00000 -0.00013 0.00005 -0.00007 1.97440 A22 1.85023 0.00001 0.00016 0.00004 0.00020 1.85042 A23 1.96796 -0.00000 -0.00006 -0.00005 -0.00012 1.96785 A24 1.73125 -0.00001 0.00001 -0.00011 -0.00011 1.73114 A25 2.12107 0.00001 -0.00004 0.00006 0.00002 2.12109 A26 2.04366 -0.00000 -0.00000 -0.00001 -0.00001 2.04365 A27 2.11785 -0.00000 0.00005 -0.00005 -0.00001 2.11784 A28 2.05046 -0.00000 -0.00001 0.00000 -0.00001 2.05046 A29 2.10113 -0.00000 0.00011 -0.00001 0.00010 2.10122 A30 2.13103 0.00000 -0.00011 0.00002 -0.00009 2.13094 A31 1.95574 -0.00000 0.00011 0.00004 0.00015 1.95589 A32 1.91060 0.00000 -0.00003 0.00002 -0.00001 1.91059 A33 1.88899 -0.00000 -0.00003 -0.00006 -0.00009 1.88890 A34 1.93727 -0.00000 -0.00001 -0.00001 -0.00002 1.93724 A35 1.91148 0.00000 -0.00004 0.00002 -0.00002 1.91146 A36 1.85650 -0.00000 -0.00001 -0.00001 -0.00002 1.85649 A37 1.93525 0.00000 -0.00001 0.00002 0.00001 1.93526 A38 1.92079 -0.00000 -0.00001 -0.00001 -0.00002 1.92077 A39 1.91492 0.00000 -0.00000 -0.00001 -0.00001 1.91491 A40 1.91850 0.00000 0.00003 0.00001 0.00004 1.91854 A41 1.91131 -0.00000 -0.00002 0.00000 -0.00002 1.91129 A42 1.86163 0.00000 0.00001 -0.00001 0.00001 1.86164 A43 2.01171 0.00000 -0.00010 0.00007 -0.00003 2.01168 A44 2.01375 0.00000 -0.00005 0.00003 -0.00001 2.01373 A45 2.25668 -0.00001 0.00015 -0.00010 0.00005 2.25673 D1 0.51214 0.00000 0.00158 0.00013 0.00170 0.51384 D2 -2.63328 0.00000 0.00195 -0.00004 0.00191 -2.63137 D3 2.69313 0.00000 0.00149 0.00010 0.00160 2.69473 D4 -0.45229 0.00000 0.00187 -0.00007 0.00180 -0.45049 D5 -1.59570 0.00000 0.00175 0.00008 0.00182 -1.59388 D6 1.54206 -0.00000 0.00212 -0.00009 0.00203 1.54409 D7 -0.97582 -0.00000 -0.00047 -0.00007 -0.00054 -0.97636 D8 1.15062 -0.00000 -0.00045 -0.00006 -0.00050 1.15012 D9 -3.08929 -0.00000 -0.00044 -0.00008 -0.00052 -3.08981 D10 -3.10957 0.00000 -0.00041 -0.00003 -0.00044 -3.11001 D11 -0.98313 0.00000 -0.00038 -0.00002 -0.00041 -0.98354 D12 1.06014 0.00000 -0.00038 -0.00004 -0.00042 1.05972 D13 1.10229 0.00000 -0.00051 -0.00005 -0.00057 1.10172 D14 -3.05445 0.00000 -0.00049 -0.00004 -0.00053 -3.05498 D15 -1.01118 0.00000 -0.00048 -0.00006 -0.00054 -1.01173 D16 3.08920 -0.00001 -0.00143 -0.00001 -0.00145 3.08776 D17 -0.03355 -0.00001 -0.00178 -0.00000 -0.00179 -0.03534 D18 -0.04884 -0.00000 -0.00178 0.00014 -0.00164 -0.05048 D19 3.11159 -0.00000 -0.00213 0.00015 -0.00198 3.10961 D20 -3.11509 -0.00000 -0.00045 0.00002 -0.00044 -3.11553 D21 -0.01170 -0.00000 -0.00021 -0.00002 -0.00022 -0.01192 D22 0.00715 -0.00000 -0.00009 0.00001 -0.00009 0.00706 D23 3.11054 -0.00000 0.00016 -0.00003 0.00013 3.11066 D24 3.12716 0.00000 0.00045 0.00007 0.00052 3.12768 D25 0.02089 0.00000 0.00077 -0.00020 0.00057 0.02146 D26 0.00564 0.00000 0.00008 0.00008 0.00015 0.00580 D27 -3.10063 0.00000 0.00039 -0.00018 0.00021 -3.10042 D28 -0.09949 -0.00000 0.00012 -0.00007 0.00005 -0.09943 D29 3.08840 0.00000 0.00015 -0.00002 0.00013 3.08853 D30 3.08189 -0.00000 -0.00013 -0.00004 -0.00017 3.08172 D31 -0.01340 -0.00000 -0.00011 0.00002 -0.00009 -0.01349 D32 0.17437 0.00000 -0.00013 0.00004 -0.00008 0.17429 D33 -1.88773 -0.00000 -0.00035 -0.00009 -0.00043 -1.88816 D34 2.51848 -0.00000 -0.00027 -0.00006 -0.00033 2.51815 D35 -3.01158 0.00000 -0.00016 -0.00001 -0.00016 -3.01175 D36 1.20950 -0.00001 -0.00038 -0.00013 -0.00051 1.20899 D37 -0.66748 -0.00000 -0.00030 -0.00011 -0.00041 -0.66789 D38 -0.16530 -0.00000 0.00012 0.00004 0.00016 -0.16515 D39 3.01320 -0.00000 -0.00013 0.00016 0.00003 3.01323 D40 1.89485 0.00000 0.00022 0.00024 0.00046 1.89531 D41 -1.20983 0.00001 -0.00003 0.00036 0.00033 -1.20950 D42 -2.51223 -0.00000 0.00029 0.00010 0.00039 -2.51184 D43 0.66628 0.00000 0.00004 0.00022 0.00026 0.66654 D44 0.39293 0.00000 -0.00022 0.00009 -0.00013 0.39279 D45 -2.79315 0.00001 -0.00009 0.00003 -0.00007 -2.79322 D46 2.77657 -0.00001 -0.00029 -0.00002 -0.00031 2.77626 D47 -0.40951 -0.00000 -0.00016 -0.00008 -0.00024 -0.40975 D48 -1.55588 -0.00000 -0.00013 -0.00005 -0.00018 -1.55606 D49 1.54123 -0.00000 0.00000 -0.00011 -0.00011 1.54112 D50 0.07657 0.00000 -0.00010 -0.00009 -0.00019 0.07638 D51 -3.10099 0.00000 -0.00041 0.00017 -0.00024 -3.10123 D52 -3.10350 -0.00000 0.00016 -0.00022 -0.00006 -3.10356 D53 0.00212 -0.00000 -0.00015 0.00005 -0.00011 0.00202 D54 -0.48632 0.00000 0.00033 0.00025 0.00058 -0.48574 D55 -2.64342 0.00000 0.00029 0.00023 0.00051 -2.64291 D56 1.62317 0.00000 0.00033 0.00026 0.00059 1.62376 D57 2.69226 0.00000 0.00066 -0.00002 0.00063 2.69290 D58 0.53516 0.00000 0.00062 -0.00005 0.00057 0.53572 D59 -1.48143 0.00000 0.00066 -0.00002 0.00064 -1.48079 D60 0.95772 -0.00000 -0.00050 -0.00011 -0.00061 0.95711 D61 -1.17005 -0.00000 -0.00050 -0.00011 -0.00061 -1.17066 D62 3.07333 -0.00000 -0.00053 -0.00011 -0.00063 3.07270 D63 3.09979 -0.00000 -0.00047 -0.00006 -0.00053 3.09926 D64 0.97201 -0.00000 -0.00047 -0.00006 -0.00053 0.97148 D65 -1.06779 -0.00000 -0.00049 -0.00006 -0.00055 -1.06834 D66 -1.13871 -0.00000 -0.00051 -0.00007 -0.00058 -1.13929 D67 3.01670 -0.00000 -0.00051 -0.00007 -0.00058 3.01612 D68 0.97690 -0.00000 -0.00053 -0.00007 -0.00060 0.97630 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005325 0.001800 NO RMS Displacement 0.000782 0.001200 YES Predicted change in Energy=-4.513722D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046327 -0.095683 -0.036493 2 6 0 -0.128398 -0.153176 1.468978 3 6 0 1.178773 -0.019934 2.257196 4 6 0 1.069386 -0.009072 3.671016 5 6 0 2.184199 0.136996 4.447220 6 6 0 3.510635 0.156094 3.808964 7 6 0 3.560659 0.241356 2.340834 8 6 0 2.426215 0.108735 1.573207 9 6 0 2.470230 0.143051 0.058539 10 6 0 1.295358 -0.620021 -0.570081 11 1 0 1.390658 -1.692667 -0.359503 12 1 0 1.328330 -0.509819 -1.657340 13 1 0 3.428215 -0.257466 -0.287758 14 1 0 2.439519 1.194474 -0.262757 15 1 0 4.537915 0.378567 1.886124 16 1 0 3.989812 -0.811568 4.076848 17 7 0 4.532355 1.151032 4.519005 18 8 0 4.275654 1.419544 5.671620 19 8 0 5.479427 1.491654 3.844178 20 1 0 2.134698 0.198372 5.529877 21 1 0 0.076461 -0.083462 4.102633 22 8 0 -1.155054 -0.293740 2.101962 23 1 0 -0.904329 -0.639912 -0.441088 24 1 0 -0.179370 0.958966 -0.326330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508802 0.000000 3 C 2.601465 1.532233 0.000000 4 C 3.872717 2.510861 1.418087 0.000000 5 C 5.013289 3.781829 2.414894 1.366249 0.000000 6 C 5.244322 4.337482 2.806519 2.450716 1.472131 7 C 4.333086 3.811159 2.397634 2.835232 2.518412 8 C 2.957429 2.570118 1.428463 2.501133 2.884323 9 C 2.529641 2.971524 2.555096 3.877563 4.397996 10 C 1.536153 2.530373 2.892610 4.290831 5.151352 11 H 2.172469 2.832120 3.112884 4.379816 5.204033 12 H 2.165256 3.467436 3.947904 5.358095 6.198107 13 H 3.487370 3.968185 3.404879 4.614940 4.911537 14 H 2.809827 3.377760 3.068294 4.335938 4.833976 15 H 4.993661 4.715002 3.402989 3.920051 3.486768 16 H 5.807106 4.918752 3.440895 3.055747 2.072966 17 N 6.578085 5.720686 4.211111 3.749278 2.558762 18 O 7.318332 6.287394 4.829188 4.040237 2.741946 19 O 6.936368 6.308308 4.826908 4.661612 3.613487 20 H 5.985634 4.662198 3.416415 2.152507 1.085525 21 H 4.140965 2.642530 2.150526 1.085231 2.147068 22 O 2.416918 1.214269 2.354956 2.736987 4.103215 23 H 1.093641 2.118332 3.464740 4.604662 5.834222 24 H 1.101812 2.112484 3.078539 4.298286 5.389700 6 7 8 9 10 6 C 0.000000 7 C 1.471455 0.000000 8 C 2.485321 1.376155 0.000000 9 C 3.892082 2.531318 1.515696 0.000000 10 C 4.968486 3.787742 2.530535 1.535502 0.000000 11 H 5.028751 3.967514 2.837745 2.170275 1.097267 12 H 5.923376 4.640361 3.467621 2.162040 1.093327 13 H 4.118369 2.678780 2.145064 1.094564 2.181795 14 H 4.336408 2.990664 2.133019 1.099847 2.167013 15 H 2.191372 1.086562 2.151744 2.769631 4.188592 16 H 1.112539 2.075227 3.091927 4.400822 5.375009 17 N 1.593101 2.552672 3.768280 5.016387 6.285983 18 O 2.377193 3.604647 4.683549 6.032882 7.211160 19 O 2.379307 2.739518 4.048689 5.020464 6.438268 20 H 2.203754 3.493596 3.968407 5.481896 6.211582 21 H 3.455023 3.917790 3.457785 4.704905 4.858792 22 O 4.988473 4.751983 3.642397 4.184382 3.640164 23 H 6.179683 5.334027 3.963632 3.500044 2.203556 24 H 5.600125 4.649360 3.334697 2.798968 2.174267 11 12 13 14 15 11 H 0.000000 12 H 1.757099 0.000000 13 H 2.493308 2.519713 0.000000 14 H 3.073280 2.466620 1.756779 0.000000 15 H 4.386123 4.862798 2.522249 3.112340 0.000000 16 H 5.216622 6.328938 4.435337 5.025911 2.552667 17 N 6.461944 7.153422 5.129130 5.219875 2.743865 18 O 7.374517 8.131594 6.248577 6.216018 3.934767 19 O 6.672995 7.176643 4.933537 5.118229 2.441185 20 H 6.230122 7.266901 5.977111 5.885554 4.368622 21 H 4.922124 5.909843 5.526307 5.125796 5.003095 22 O 3.807421 4.510681 5.168988 4.552761 5.736591 23 H 2.526245 2.545773 4.352093 3.818127 6.005934 24 H 3.081761 2.490397 3.807343 2.630225 5.242575 16 17 18 19 20 16 H 0.000000 17 N 2.083665 0.000000 18 O 2.757330 1.210998 0.000000 19 O 2.752803 1.211759 2.189479 0.000000 20 H 2.563732 2.770954 2.468814 3.962496 0.000000 21 H 3.980593 4.642450 4.727999 5.633812 2.520476 22 O 5.535157 6.346345 6.720892 7.087968 4.776531 23 H 6.662869 7.574137 8.272774 7.978686 6.752098 24 H 6.317028 6.761251 7.485638 7.049743 6.342600 21 22 23 24 21 H 0.000000 22 O 2.358713 0.000000 23 H 4.681558 2.578721 0.000000 24 H 4.557172 2.901351 1.759303 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.377081 -0.234956 0.387559 2 6 0 2.418164 0.910865 0.177667 3 6 0 0.941214 0.569308 -0.045253 4 6 0 0.048642 1.663853 -0.172759 5 6 0 -1.289269 1.445637 -0.343093 6 6 0 -1.779286 0.068697 -0.519407 7 6 0 -0.829817 -1.029712 -0.280272 8 6 0 0.512872 -0.792553 -0.093871 9 6 0 1.509702 -1.917377 0.102178 10 6 0 2.926359 -1.514902 -0.332409 11 1 0 2.955880 -1.365581 -1.419067 12 1 0 3.621828 -2.328317 -0.108704 13 1 0 1.170010 -2.804717 -0.441243 14 1 0 1.515693 -2.189878 1.167716 15 1 0 -1.228963 -2.040236 -0.292122 16 1 0 -2.079190 -0.011785 -1.587735 17 7 0 -3.196944 -0.183018 0.162398 18 8 0 -3.866192 0.809627 0.344821 19 8 0 -3.470135 -1.343453 0.379459 20 1 0 -2.008441 2.257028 -0.396012 21 1 0 0.460424 2.664834 -0.094016 22 8 0 2.730565 2.084259 0.176016 23 1 0 4.371512 0.097495 0.076698 24 1 0 3.431977 -0.414330 1.473285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5154162 0.4206771 0.3395975 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.6629345033 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000009 0.000010 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) = -667.096465383 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006760 -0.000004139 -0.000004112 2 6 0.000019101 0.000003056 -0.000004095 3 6 -0.000036028 -0.000006834 -0.000003940 4 6 0.000009234 0.000002325 0.000023396 5 6 -0.000035974 0.000003644 -0.000011471 6 6 0.000029875 -0.000037789 0.000016914 7 6 -0.000014156 0.000019960 0.000002893 8 6 0.000030118 -0.000007567 -0.000016912 9 6 -0.000011385 0.000001322 -0.000006087 10 6 -0.000001043 0.000004778 0.000005832 11 1 -0.000000382 0.000000406 -0.000000608 12 1 0.000000614 0.000000997 0.000001710 13 1 -0.000001498 -0.000000668 0.000000311 14 1 0.000003430 0.000000262 -0.000001064 15 1 0.000000251 -0.000003620 -0.000000831 16 1 0.000003636 0.000021509 -0.000003636 17 7 0.000002439 -0.000006463 -0.000038063 18 8 -0.000004165 0.000009259 0.000034786 19 8 0.000003175 0.000000405 0.000001263 20 1 0.000004319 -0.000000049 -0.000003135 21 1 0.000000422 -0.000000071 -0.000003638 22 8 -0.000005103 -0.000002467 0.000007416 23 1 -0.000000533 0.000001221 0.000001205 24 1 -0.000003106 0.000000521 0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038063 RMS 0.000012958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036080 RMS 0.000005521 Search for a local minimum. Step number 23 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 DE= -4.72D-08 DEPred=-4.51D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.48D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 0 -1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00120 0.00126 0.00457 0.00633 0.01102 Eigenvalues --- 0.01200 0.01518 0.01735 0.02109 0.02359 Eigenvalues --- 0.02544 0.02794 0.03251 0.03441 0.03683 Eigenvalues --- 0.04366 0.04462 0.05031 0.05633 0.06055 Eigenvalues --- 0.06969 0.07795 0.08037 0.08116 0.09425 Eigenvalues --- 0.09469 0.10738 0.12276 0.14368 0.15256 Eigenvalues --- 0.15985 0.16080 0.18358 0.18993 0.20349 Eigenvalues --- 0.22186 0.22720 0.23511 0.24251 0.25116 Eigenvalues --- 0.26718 0.28163 0.28315 0.28917 0.29605 Eigenvalues --- 0.31210 0.31766 0.31867 0.31917 0.31992 Eigenvalues --- 0.32005 0.32023 0.32193 0.32683 0.33236 Eigenvalues --- 0.33260 0.34610 0.36287 0.42159 0.44529 Eigenvalues --- 0.53458 0.55404 0.56959 0.70640 0.96841 Eigenvalues --- 0.99114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.42750320D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27458 -0.27458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030183 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85122 -0.00000 -0.00001 -0.00000 -0.00001 2.85121 R2 2.90291 -0.00000 0.00002 -0.00002 -0.00001 2.90290 R3 2.06668 -0.00000 -0.00001 0.00000 -0.00001 2.06668 R4 2.08212 0.00000 0.00000 0.00000 0.00000 2.08212 R5 2.89550 -0.00001 -0.00003 -0.00005 -0.00008 2.89542 R6 2.29464 0.00001 0.00000 0.00001 0.00002 2.29465 R7 2.67980 0.00001 0.00001 0.00003 0.00004 2.67984 R8 2.69940 0.00002 -0.00001 0.00003 0.00002 2.69942 R9 2.58184 -0.00001 -0.00000 -0.00002 -0.00002 2.58181 R10 2.05079 -0.00000 -0.00000 -0.00000 -0.00001 2.05078 R11 2.78192 0.00002 -0.00001 0.00004 0.00004 2.78196 R12 2.05134 -0.00000 -0.00000 -0.00000 -0.00001 2.05134 R13 2.78065 0.00001 -0.00001 0.00002 0.00001 2.78066 R14 2.10239 -0.00002 -0.00001 -0.00006 -0.00006 2.10233 R15 3.01053 0.00000 0.00009 0.00006 0.00015 3.01068 R16 2.60056 0.00000 -0.00000 0.00000 -0.00000 2.60055 R17 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 R18 2.86425 0.00000 0.00001 0.00000 0.00001 2.86426 R19 2.90168 -0.00001 -0.00000 -0.00001 -0.00002 2.90166 R20 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 R21 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 R22 2.07353 -0.00000 -0.00000 -0.00000 -0.00000 2.07353 R23 2.06609 -0.00000 -0.00000 -0.00000 -0.00000 2.06609 R24 2.28845 0.00004 -0.00001 0.00003 0.00002 2.28847 R25 2.28989 0.00000 -0.00001 -0.00001 -0.00002 2.28987 A1 1.96177 0.00000 -0.00006 0.00002 -0.00004 1.96173 A2 1.88336 -0.00000 0.00001 -0.00000 0.00001 1.88337 A3 1.86751 -0.00000 0.00003 -0.00003 0.00001 1.86752 A4 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A5 1.91858 0.00000 -0.00002 0.00003 0.00001 1.91859 A6 1.85905 -0.00000 0.00004 -0.00002 0.00002 1.85907 A7 2.05282 0.00000 -0.00002 0.00002 0.00000 2.05282 A8 2.17796 0.00000 0.00002 -0.00001 0.00001 2.17796 A9 2.05241 -0.00001 0.00000 -0.00001 -0.00001 2.05240 A10 2.03503 0.00000 -0.00000 0.00001 0.00001 2.03503 A11 2.10194 -0.00000 0.00000 0.00000 0.00000 2.10194 A12 2.14606 -0.00000 0.00000 -0.00001 -0.00001 2.14606 A13 2.09936 0.00000 -0.00000 0.00000 -0.00000 2.09936 A14 2.05621 -0.00000 -0.00001 -0.00003 -0.00003 2.05617 A15 2.12697 0.00000 0.00001 0.00002 0.00004 2.12700 A16 2.08321 0.00001 -0.00000 0.00004 0.00004 2.08325 A17 2.13585 -0.00000 -0.00002 -0.00000 -0.00002 2.13583 A18 2.06323 -0.00001 0.00002 -0.00003 -0.00001 2.06321 A19 2.05326 -0.00001 0.00000 -0.00005 -0.00004 2.05322 A20 1.84668 0.00001 0.00003 0.00015 0.00018 1.84687 A21 1.97440 0.00001 -0.00002 -0.00004 -0.00006 1.97434 A22 1.85042 0.00000 0.00005 0.00009 0.00015 1.85057 A23 1.96785 -0.00000 -0.00003 -0.00008 -0.00011 1.96774 A24 1.73114 -0.00001 -0.00003 -0.00004 -0.00007 1.73107 A25 2.12109 0.00001 0.00001 0.00004 0.00005 2.12113 A26 2.04365 -0.00000 -0.00000 -0.00002 -0.00002 2.04364 A27 2.11784 -0.00000 -0.00000 -0.00003 -0.00003 2.11781 A28 2.05046 -0.00000 -0.00000 -0.00001 -0.00002 2.05044 A29 2.10122 -0.00001 0.00003 -0.00001 0.00002 2.10124 A30 2.13094 0.00001 -0.00003 0.00002 -0.00001 2.13093 A31 1.95589 0.00000 0.00004 0.00001 0.00005 1.95593 A32 1.91059 -0.00000 -0.00000 -0.00002 -0.00002 1.91057 A33 1.88890 0.00000 -0.00002 0.00002 -0.00001 1.88889 A34 1.93724 0.00000 -0.00001 -0.00002 -0.00003 1.93721 A35 1.91146 0.00000 -0.00001 0.00002 0.00002 1.91148 A36 1.85649 -0.00000 -0.00001 -0.00001 -0.00002 1.85647 A37 1.93526 0.00000 0.00000 0.00003 0.00003 1.93529 A38 1.92077 -0.00000 -0.00001 -0.00001 -0.00001 1.92075 A39 1.91491 -0.00000 -0.00000 0.00000 -0.00000 1.91491 A40 1.91854 0.00000 0.00001 -0.00000 0.00001 1.91855 A41 1.91129 -0.00000 -0.00001 -0.00002 -0.00002 1.91127 A42 1.86164 0.00000 0.00000 -0.00000 -0.00000 1.86164 A43 2.01168 0.00000 -0.00001 0.00000 -0.00000 2.01167 A44 2.01373 0.00000 -0.00000 -0.00001 -0.00001 2.01372 A45 2.25673 -0.00000 0.00001 0.00000 0.00002 2.25675 D1 0.51384 -0.00000 0.00047 -0.00010 0.00037 0.51421 D2 -2.63137 -0.00000 0.00052 -0.00007 0.00045 -2.63093 D3 2.69473 0.00000 0.00044 -0.00008 0.00035 2.69508 D4 -0.45049 0.00000 0.00049 -0.00006 0.00043 -0.45006 D5 -1.59388 -0.00000 0.00050 -0.00012 0.00038 -1.59350 D6 1.54409 -0.00000 0.00056 -0.00010 0.00046 1.54455 D7 -0.97636 -0.00000 -0.00015 0.00007 -0.00007 -0.97644 D8 1.15012 0.00000 -0.00014 0.00008 -0.00006 1.15006 D9 -3.08981 0.00000 -0.00014 0.00008 -0.00007 -3.08988 D10 -3.11001 -0.00000 -0.00012 0.00007 -0.00006 -3.11007 D11 -0.98354 0.00000 -0.00011 0.00007 -0.00004 -0.98357 D12 1.05972 0.00000 -0.00011 0.00007 -0.00005 1.05967 D13 1.10172 -0.00000 -0.00016 0.00007 -0.00009 1.10164 D14 -3.05498 -0.00000 -0.00015 0.00008 -0.00007 -3.05505 D15 -1.01173 -0.00000 -0.00015 0.00007 -0.00008 -1.01181 D16 3.08776 -0.00000 -0.00040 0.00001 -0.00039 3.08736 D17 -0.03534 -0.00000 -0.00049 0.00008 -0.00041 -0.03576 D18 -0.05048 -0.00000 -0.00045 -0.00001 -0.00046 -0.05094 D19 3.10961 -0.00000 -0.00054 0.00006 -0.00048 3.10912 D20 -3.11553 0.00000 -0.00012 0.00008 -0.00004 -3.11557 D21 -0.01192 -0.00000 -0.00006 0.00006 -0.00000 -0.01193 D22 0.00706 -0.00000 -0.00002 0.00001 -0.00002 0.00704 D23 3.11066 -0.00000 0.00004 -0.00002 0.00002 3.11068 D24 3.12768 -0.00000 0.00014 -0.00016 -0.00002 3.12766 D25 0.02146 0.00000 0.00016 -0.00004 0.00012 0.02158 D26 0.00580 -0.00000 0.00004 -0.00009 -0.00004 0.00575 D27 -3.10042 0.00000 0.00006 0.00004 0.00010 -3.10033 D28 -0.09943 -0.00000 0.00001 0.00008 0.00009 -0.09934 D29 3.08853 -0.00000 0.00004 -0.00002 0.00001 3.08855 D30 3.08172 -0.00000 -0.00005 0.00010 0.00006 3.08178 D31 -0.01349 -0.00000 -0.00002 -0.00000 -0.00002 -0.01352 D32 0.17429 0.00000 -0.00002 -0.00009 -0.00011 0.17418 D33 -1.88816 -0.00000 -0.00012 -0.00029 -0.00041 -1.88857 D34 2.51815 -0.00000 -0.00009 -0.00031 -0.00040 2.51775 D35 -3.01175 0.00000 -0.00005 0.00001 -0.00003 -3.01178 D36 1.20899 -0.00000 -0.00014 -0.00019 -0.00033 1.20866 D37 -0.66789 -0.00000 -0.00011 -0.00021 -0.00032 -0.66821 D38 -0.16515 -0.00000 0.00004 0.00001 0.00005 -0.16510 D39 3.01323 -0.00000 0.00001 0.00005 0.00006 3.01329 D40 1.89531 0.00000 0.00013 0.00024 0.00037 1.89567 D41 -1.20950 0.00001 0.00009 0.00028 0.00038 -1.20913 D42 -2.51184 -0.00000 0.00011 0.00021 0.00032 -2.51152 D43 0.66654 0.00000 0.00007 0.00025 0.00032 0.66687 D44 0.39279 0.00001 -0.00004 -0.00002 -0.00006 0.39274 D45 -2.79322 0.00000 -0.00002 -0.00005 -0.00007 -2.79328 D46 2.77626 -0.00000 -0.00008 -0.00022 -0.00030 2.77596 D47 -0.40975 -0.00000 -0.00007 -0.00025 -0.00031 -0.41006 D48 -1.55606 -0.00000 -0.00005 -0.00016 -0.00021 -1.55627 D49 1.54112 -0.00000 -0.00003 -0.00019 -0.00022 1.54090 D50 0.07638 0.00000 -0.00005 0.00008 0.00003 0.07641 D51 -3.10123 0.00000 -0.00007 -0.00005 -0.00011 -3.10134 D52 -3.10356 0.00000 -0.00002 0.00004 0.00002 -3.10354 D53 0.00202 -0.00000 -0.00003 -0.00009 -0.00012 0.00190 D54 -0.48574 0.00000 0.00016 0.00002 0.00018 -0.48556 D55 -2.64291 0.00000 0.00014 0.00005 0.00020 -2.64272 D56 1.62376 0.00000 0.00016 0.00007 0.00023 1.62399 D57 2.69290 0.00000 0.00017 0.00015 0.00032 2.69322 D58 0.53572 0.00000 0.00016 0.00019 0.00034 0.53607 D59 -1.48079 0.00000 0.00018 0.00020 0.00037 -1.48041 D60 0.95711 0.00000 -0.00017 -0.00003 -0.00020 0.95691 D61 -1.17066 0.00000 -0.00017 -0.00004 -0.00021 -1.17087 D62 3.07270 0.00000 -0.00017 -0.00002 -0.00020 3.07250 D63 3.09926 -0.00000 -0.00014 -0.00007 -0.00021 3.09905 D64 0.97148 -0.00000 -0.00015 -0.00007 -0.00022 0.97126 D65 -1.06834 0.00000 -0.00015 -0.00006 -0.00021 -1.06855 D66 -1.13929 -0.00000 -0.00016 -0.00008 -0.00024 -1.13952 D67 3.01612 -0.00000 -0.00016 -0.00008 -0.00024 3.01588 D68 0.97630 -0.00000 -0.00016 -0.00007 -0.00023 0.97606 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001306 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-1.213739D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5362 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5322 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2143 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4181 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4285 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3662 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0852 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4721 -DE/DX = 0.0 ! ! R12 R(5,20) 1.0855 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4715 -DE/DX = 0.0 ! ! R14 R(6,16) 1.1125 -DE/DX = 0.0 ! ! R15 R(6,17) 1.5931 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3762 -DE/DX = 0.0 ! ! R17 R(7,15) 1.0866 -DE/DX = 0.0 ! ! R18 R(8,9) 1.5157 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5355 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0946 -DE/DX = 0.0 ! ! R21 R(9,14) 1.0998 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0973 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R24 R(17,18) 1.211 -DE/DX = 0.0 ! ! R25 R(17,19) 1.2118 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.4011 -DE/DX = 0.0 ! ! A2 A(2,1,23) 107.9085 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.0005 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.7591 -DE/DX = 0.0 ! ! A5 A(10,1,24) 109.9263 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.5158 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6177 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.7878 -DE/DX = 0.0 ! ! A9 A(3,2,22) 117.5942 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.5985 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.4321 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.9604 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2846 -DE/DX = 0.0 ! ! A14 A(3,4,21) 117.8121 -DE/DX = 0.0 ! ! A15 A(5,4,21) 121.8661 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3591 -DE/DX = 0.0 ! ! A17 A(4,5,20) 122.3753 -DE/DX = 0.0 ! ! A18 A(6,5,20) 118.2141 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.6431 -DE/DX = 0.0 ! ! A20 A(5,6,16) 105.8072 -DE/DX = 0.0 ! ! A21 A(5,6,17) 113.1247 -DE/DX = 0.0 ! ! A22 A(7,6,16) 106.0215 -DE/DX = 0.0 ! ! A23 A(7,6,17) 112.7493 -DE/DX = 0.0 ! ! A24 A(16,6,17) 99.1869 -DE/DX = 0.0 ! ! A25 A(6,7,8) 121.5294 -DE/DX = 0.0 ! ! A26 A(6,7,15) 117.0928 -DE/DX = 0.0 ! ! A27 A(8,7,15) 121.3434 -DE/DX = 0.0 ! ! A28 A(3,8,7) 117.4826 -DE/DX = 0.0 ! ! A29 A(3,8,9) 120.3913 -DE/DX = 0.0 ! ! A30 A(7,8,9) 122.0937 -DE/DX = 0.0 ! ! A31 A(8,9,10) 112.064 -DE/DX = 0.0 ! ! A32 A(8,9,13) 109.469 -DE/DX = 0.0 ! ! A33 A(8,9,14) 108.2258 -DE/DX = 0.0 ! ! A34 A(10,9,13) 110.9958 -DE/DX = 0.0 ! ! A35 A(10,9,14) 109.5186 -DE/DX = 0.0 ! ! A36 A(13,9,14) 106.3688 -DE/DX = 0.0 ! ! A37 A(1,10,9) 110.8822 -DE/DX = 0.0 ! ! A38 A(1,10,11) 110.0518 -DE/DX = 0.0 ! ! A39 A(1,10,12) 109.7162 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.9245 -DE/DX = 0.0 ! ! A41 A(9,10,12) 109.5089 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.6642 -DE/DX = 0.0 ! ! A43 A(6,17,18) 115.2606 -DE/DX = 0.0 ! ! A44 A(6,17,19) 115.3785 -DE/DX = 0.0 ! ! A45 A(18,17,19) 129.3012 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 29.4409 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -150.7667 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 154.3966 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -25.811 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -91.3227 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 88.4697 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -55.9414 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 65.8968 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -177.0332 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -178.1907 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -56.3525 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 60.7175 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 63.1241 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -175.0377 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -57.9677 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 176.9154 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -2.025 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) -2.8923 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) 178.1674 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.5064 -DE/DX = 0.0 ! ! D21 D(2,3,4,21) -0.6831 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.4046 -DE/DX = 0.0 ! ! D23 D(8,3,4,21) 178.228 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 179.2029 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.2296 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.3322 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -177.6411 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -5.6971 -DE/DX = 0.0 ! ! D29 D(3,4,5,20) 176.96 -DE/DX = 0.0 ! ! D30 D(21,4,5,6) 176.5698 -DE/DX = 0.0 ! ! D31 D(21,4,5,20) -0.7731 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 9.9861 -DE/DX = 0.0 ! ! D33 D(4,5,6,16) -108.1835 -DE/DX = 0.0 ! ! D34 D(4,5,6,17) 144.2792 -DE/DX = 0.0 ! ! D35 D(20,5,6,7) -172.5605 -DE/DX = 0.0 ! ! D36 D(20,5,6,16) 69.27 -DE/DX = 0.0 ! ! D37 D(20,5,6,17) -38.2673 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) -9.4622 -DE/DX = 0.0 ! ! D39 D(5,6,7,15) 172.6455 -DE/DX = 0.0 ! ! D40 D(16,6,7,8) 108.593 -DE/DX = 0.0 ! ! D41 D(16,6,7,15) -69.2993 -DE/DX = 0.0 ! ! D42 D(17,6,7,8) -143.9177 -DE/DX = 0.0 ! ! D43 D(17,6,7,15) 38.19 -DE/DX = 0.0 ! ! D44 D(5,6,17,18) 22.5054 -DE/DX = 0.0 ! ! D45 D(5,6,17,19) -160.0395 -DE/DX = 0.0 ! ! D46 D(7,6,17,18) 159.0679 -DE/DX = 0.0 ! ! D47 D(7,6,17,19) -23.4769 -DE/DX = 0.0 ! ! D48 D(16,6,17,18) -89.1557 -DE/DX = 0.0 ! ! D49 D(16,6,17,19) 88.2994 -DE/DX = 0.0 ! ! D50 D(6,7,8,3) 4.3763 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) -177.6873 -DE/DX = 0.0 ! ! D52 D(15,7,8,3) -177.8208 -DE/DX = 0.0 ! ! D53 D(15,7,8,9) 0.1156 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -27.8307 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -151.4276 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 93.0348 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 154.2917 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 30.6948 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -84.8428 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 54.8386 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -67.074 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 176.0526 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 177.5744 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 55.6618 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -61.2116 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -65.2763 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 172.811 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 55.9376 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046327 -0.095683 -0.036493 2 6 0 -0.128398 -0.153176 1.468978 3 6 0 1.178773 -0.019934 2.257196 4 6 0 1.069386 -0.009072 3.671016 5 6 0 2.184199 0.136996 4.447220 6 6 0 3.510635 0.156094 3.808964 7 6 0 3.560659 0.241356 2.340834 8 6 0 2.426215 0.108735 1.573207 9 6 0 2.470230 0.143051 0.058539 10 6 0 1.295358 -0.620021 -0.570081 11 1 0 1.390658 -1.692667 -0.359503 12 1 0 1.328330 -0.509819 -1.657340 13 1 0 3.428215 -0.257466 -0.287758 14 1 0 2.439519 1.194474 -0.262757 15 1 0 4.537915 0.378567 1.886124 16 1 0 3.989812 -0.811568 4.076848 17 7 0 4.532355 1.151032 4.519005 18 8 0 4.275654 1.419544 5.671620 19 8 0 5.479427 1.491654 3.844178 20 1 0 2.134698 0.198372 5.529877 21 1 0 0.076461 -0.083462 4.102633 22 8 0 -1.155054 -0.293740 2.101962 23 1 0 -0.904329 -0.639912 -0.441088 24 1 0 -0.179370 0.958966 -0.326330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508802 0.000000 3 C 2.601465 1.532233 0.000000 4 C 3.872717 2.510861 1.418087 0.000000 5 C 5.013289 3.781829 2.414894 1.366249 0.000000 6 C 5.244322 4.337482 2.806519 2.450716 1.472131 7 C 4.333086 3.811159 2.397634 2.835232 2.518412 8 C 2.957429 2.570118 1.428463 2.501133 2.884323 9 C 2.529641 2.971524 2.555096 3.877563 4.397996 10 C 1.536153 2.530373 2.892610 4.290831 5.151352 11 H 2.172469 2.832120 3.112884 4.379816 5.204033 12 H 2.165256 3.467436 3.947904 5.358095 6.198107 13 H 3.487370 3.968185 3.404879 4.614940 4.911537 14 H 2.809827 3.377760 3.068294 4.335938 4.833976 15 H 4.993661 4.715002 3.402989 3.920051 3.486768 16 H 5.807106 4.918752 3.440895 3.055747 2.072966 17 N 6.578085 5.720686 4.211111 3.749278 2.558762 18 O 7.318332 6.287394 4.829188 4.040237 2.741946 19 O 6.936368 6.308308 4.826908 4.661612 3.613487 20 H 5.985634 4.662198 3.416415 2.152507 1.085525 21 H 4.140965 2.642530 2.150526 1.085231 2.147068 22 O 2.416918 1.214269 2.354956 2.736987 4.103215 23 H 1.093641 2.118332 3.464740 4.604662 5.834222 24 H 1.101812 2.112484 3.078539 4.298286 5.389700 6 7 8 9 10 6 C 0.000000 7 C 1.471455 0.000000 8 C 2.485321 1.376155 0.000000 9 C 3.892082 2.531318 1.515696 0.000000 10 C 4.968486 3.787742 2.530535 1.535502 0.000000 11 H 5.028751 3.967514 2.837745 2.170275 1.097267 12 H 5.923376 4.640361 3.467621 2.162040 1.093327 13 H 4.118369 2.678780 2.145064 1.094564 2.181795 14 H 4.336408 2.990664 2.133019 1.099847 2.167013 15 H 2.191372 1.086562 2.151744 2.769631 4.188592 16 H 1.112539 2.075227 3.091927 4.400822 5.375009 17 N 1.593101 2.552672 3.768280 5.016387 6.285983 18 O 2.377193 3.604647 4.683549 6.032882 7.211160 19 O 2.379307 2.739518 4.048689 5.020464 6.438268 20 H 2.203754 3.493596 3.968407 5.481896 6.211582 21 H 3.455023 3.917790 3.457785 4.704905 4.858792 22 O 4.988473 4.751983 3.642397 4.184382 3.640164 23 H 6.179683 5.334027 3.963632 3.500044 2.203556 24 H 5.600125 4.649360 3.334697 2.798968 2.174267 11 12 13 14 15 11 H 0.000000 12 H 1.757099 0.000000 13 H 2.493308 2.519713 0.000000 14 H 3.073280 2.466620 1.756779 0.000000 15 H 4.386123 4.862798 2.522249 3.112340 0.000000 16 H 5.216622 6.328938 4.435337 5.025911 2.552667 17 N 6.461944 7.153422 5.129130 5.219875 2.743865 18 O 7.374517 8.131594 6.248577 6.216018 3.934767 19 O 6.672995 7.176643 4.933537 5.118229 2.441185 20 H 6.230122 7.266901 5.977111 5.885554 4.368622 21 H 4.922124 5.909843 5.526307 5.125796 5.003095 22 O 3.807421 4.510681 5.168988 4.552761 5.736591 23 H 2.526245 2.545773 4.352093 3.818127 6.005934 24 H 3.081761 2.490397 3.807343 2.630225 5.242575 16 17 18 19 20 16 H 0.000000 17 N 2.083665 0.000000 18 O 2.757330 1.210998 0.000000 19 O 2.752803 1.211759 2.189479 0.000000 20 H 2.563732 2.770954 2.468814 3.962496 0.000000 21 H 3.980593 4.642450 4.727999 5.633812 2.520476 22 O 5.535157 6.346345 6.720892 7.087968 4.776531 23 H 6.662869 7.574137 8.272774 7.978686 6.752098 24 H 6.317028 6.761251 7.485638 7.049743 6.342600 21 22 23 24 21 H 0.000000 22 O 2.358713 0.000000 23 H 4.681558 2.578721 0.000000 24 H 4.557172 2.901351 1.759303 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.377081 -0.234956 0.387559 2 6 0 2.418164 0.910865 0.177667 3 6 0 0.941214 0.569308 -0.045253 4 6 0 0.048642 1.663853 -0.172759 5 6 0 -1.289269 1.445637 -0.343093 6 6 0 -1.779286 0.068697 -0.519407 7 6 0 -0.829817 -1.029712 -0.280272 8 6 0 0.512872 -0.792553 -0.093871 9 6 0 1.509702 -1.917377 0.102178 10 6 0 2.926359 -1.514902 -0.332409 11 1 0 2.955880 -1.365581 -1.419067 12 1 0 3.621828 -2.328317 -0.108704 13 1 0 1.170010 -2.804717 -0.441243 14 1 0 1.515693 -2.189878 1.167716 15 1 0 -1.228963 -2.040236 -0.292122 16 1 0 -2.079190 -0.011785 -1.587735 17 7 0 -3.196944 -0.183018 0.162398 18 8 0 -3.866192 0.809627 0.344821 19 8 0 -3.470135 -1.343453 0.379459 20 1 0 -2.008441 2.257028 -0.396012 21 1 0 0.460424 2.664834 -0.094016 22 8 0 2.730565 2.084259 0.176016 23 1 0 4.371512 0.097495 0.076698 24 1 0 3.431977 -0.414330 1.473285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5154162 0.4206771 0.3395975 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.36943 -19.36901 -19.32144 -14.75861 -10.45651 Alpha occ. eigenvalues -- -10.45319 -10.44269 -10.43378 -10.43256 -10.41737 Alpha occ. eigenvalues -- -10.40350 -10.36173 -10.34633 -10.34442 -1.41364 Alpha occ. eigenvalues -- -1.24950 -1.21933 -1.08746 -1.01370 -0.98293 Alpha occ. eigenvalues -- -0.94764 -0.89811 -0.86860 -0.81823 -0.79541 Alpha occ. eigenvalues -- -0.77617 -0.73463 -0.72690 -0.72356 -0.69368 Alpha occ. eigenvalues -- -0.67446 -0.66822 -0.65557 -0.63895 -0.62285 Alpha occ. eigenvalues -- -0.61084 -0.59507 -0.58834 -0.58679 -0.57290 Alpha occ. eigenvalues -- -0.55819 -0.51575 -0.51404 -0.50058 -0.49946 Alpha occ. eigenvalues -- -0.49070 -0.47970 -0.47358 -0.45988 -0.42311 Alpha virt. eigenvalues -- -0.33508 -0.23351 -0.21175 -0.19093 -0.11130 Alpha virt. eigenvalues -- -0.08899 -0.04728 -0.04178 -0.03036 -0.02478 Alpha virt. eigenvalues -- -0.00772 -0.00351 0.01035 0.01783 0.02557 Alpha virt. eigenvalues -- 0.03515 0.03657 0.03951 0.06788 0.07578 Alpha virt. eigenvalues -- 0.09496 0.10746 0.11397 0.12310 0.16288 Alpha virt. eigenvalues -- 0.18498 0.19933 0.24199 0.27927 0.29298 Alpha virt. eigenvalues -- 0.31380 0.32264 0.33444 0.35383 0.35636 Alpha virt. eigenvalues -- 0.36711 0.38123 0.39227 0.40208 0.41017 Alpha virt. eigenvalues -- 0.41422 0.43375 0.44582 0.45590 0.48122 Alpha virt. eigenvalues -- 0.48613 0.50780 0.51429 0.52728 0.55432 Alpha virt. eigenvalues -- 0.56471 0.58324 0.58638 0.60418 0.61337 Alpha virt. eigenvalues -- 0.63822 0.64657 0.64802 0.65765 0.67140 Alpha virt. eigenvalues -- 0.68076 0.68458 0.69322 0.72532 0.72929 Alpha virt. eigenvalues -- 0.73924 0.75841 0.76753 0.78233 0.79013 Alpha virt. eigenvalues -- 0.79757 0.80054 0.81494 0.82660 0.83903 Alpha virt. eigenvalues -- 0.86057 0.88239 0.89113 0.90713 0.93166 Alpha virt. eigenvalues -- 0.93984 0.96700 0.98831 1.02559 1.04512 Alpha virt. eigenvalues -- 1.07107 1.10621 1.13017 1.16791 1.19959 Alpha virt. eigenvalues -- 1.21072 1.22527 1.24350 1.25881 1.26478 Alpha virt. eigenvalues -- 1.29425 1.30767 1.32627 1.34443 1.44778 Alpha virt. eigenvalues -- 1.46001 1.47741 1.49556 1.50591 1.53926 Alpha virt. eigenvalues -- 1.54683 1.56086 1.58483 1.59256 1.61585 Alpha virt. eigenvalues -- 1.62939 1.63892 1.64818 1.65875 1.69468 Alpha virt. eigenvalues -- 1.71400 1.73579 1.73657 1.75346 1.76532 Alpha virt. eigenvalues -- 1.78345 1.78982 1.81698 1.81892 1.83409 Alpha virt. eigenvalues -- 1.85020 1.88120 1.89983 1.90888 1.94855 Alpha virt. eigenvalues -- 1.97475 1.98669 2.00353 2.02618 2.03740 Alpha virt. eigenvalues -- 2.08989 2.10268 2.13193 2.14812 2.17815 Alpha virt. eigenvalues -- 2.21426 2.24450 2.25597 2.27517 2.30112 Alpha virt. eigenvalues -- 2.33291 2.36661 2.37824 2.41325 2.44540 Alpha virt. eigenvalues -- 2.44974 2.46466 2.50663 2.53749 2.57062 Alpha virt. eigenvalues -- 2.59186 2.60329 2.68458 2.71162 2.73415 Alpha virt. eigenvalues -- 2.73788 2.79581 2.83313 2.89187 2.96064 Alpha virt. eigenvalues -- 3.13594 3.50130 3.65473 3.73237 3.79008 Alpha virt. eigenvalues -- 3.89657 3.91621 4.00228 4.02005 4.10956 Alpha virt. eigenvalues -- 4.16199 4.24504 4.32416 4.42159 4.54337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283031 0.351860 -0.116501 0.008828 -0.000087 -0.000034 2 C 0.351860 4.567074 0.237491 -0.041684 0.006551 -0.000288 3 C -0.116501 0.237491 5.187539 0.419212 -0.005806 -0.042887 4 C 0.008828 -0.041684 0.419212 5.026666 0.466458 -0.021784 5 C -0.000087 0.006551 -0.005806 0.466458 5.032928 0.333461 6 C -0.000034 -0.000288 -0.042887 -0.021784 0.333461 5.414250 7 C 0.000018 0.005771 -0.002357 -0.033145 -0.053452 0.305992 8 C -0.013661 -0.022079 0.431362 -0.063993 -0.017756 -0.015377 9 C -0.040992 -0.020437 -0.050085 0.006973 -0.000411 0.005642 10 C 0.319282 -0.026145 -0.000032 -0.000635 0.000003 -0.000195 11 H -0.040918 -0.002502 0.000717 -0.000221 -0.000005 0.000006 12 H -0.024672 0.002767 0.000227 0.000018 -0.000000 0.000002 13 H 0.003834 0.000273 0.003760 -0.000151 0.000010 -0.000004 14 H -0.003700 0.000230 -0.002317 -0.000224 0.000025 -0.000035 15 H 0.000015 -0.000050 0.004176 -0.000019 0.003388 -0.038195 16 H 0.000001 0.000006 0.000359 -0.001910 -0.019716 0.333336 17 N -0.000000 0.000001 -0.000086 0.001300 -0.024413 0.155777 18 O 0.000000 -0.000000 -0.000018 0.001171 0.007827 -0.105644 19 O 0.000000 -0.000000 0.000008 0.000016 0.003801 -0.108038 20 H 0.000002 -0.000051 0.002687 -0.021894 0.357547 -0.035324 21 H 0.000703 -0.008090 -0.038588 0.363567 -0.036605 0.003963 22 O -0.072053 0.556560 -0.089386 0.003709 0.001385 -0.000025 23 H 0.359723 -0.023019 0.005182 -0.000133 0.000001 -0.000000 24 H 0.359209 -0.027336 0.002197 -0.000317 0.000001 0.000001 7 8 9 10 11 12 1 C 0.000018 -0.013661 -0.040992 0.319282 -0.040918 -0.024672 2 C 0.005771 -0.022079 -0.020437 -0.026145 -0.002502 0.002767 3 C -0.002357 0.431362 -0.050085 -0.000032 0.000717 0.000227 4 C -0.033145 -0.063993 0.006973 -0.000635 -0.000221 0.000018 5 C -0.053452 -0.017756 -0.000411 0.000003 -0.000005 -0.000000 6 C 0.305992 -0.015377 0.005642 -0.000195 0.000006 0.000002 7 C 5.165530 0.476978 -0.067146 0.004123 0.000074 -0.000139 8 C 0.476978 4.805337 0.365349 -0.031396 -0.002134 0.003527 9 C -0.067146 0.365349 5.151840 0.341206 -0.041758 -0.026035 10 C 0.004123 -0.031396 0.341206 5.059312 0.383684 0.376118 11 H 0.000074 -0.002134 -0.041758 0.383684 0.546394 -0.027462 12 H -0.000139 0.003527 -0.026035 0.376118 -0.027462 0.505416 13 H -0.004291 -0.033476 0.372448 -0.027495 -0.003169 -0.001981 14 H -0.002669 -0.031964 0.367534 -0.033170 0.004804 -0.004006 15 H 0.352640 -0.023608 -0.005067 0.000103 -0.000002 -0.000003 16 H -0.019523 -0.002481 -0.000106 0.000003 -0.000000 -0.000000 17 N -0.023825 0.001053 -0.000033 0.000000 0.000000 -0.000000 18 O 0.003854 0.000054 0.000000 -0.000000 -0.000000 0.000000 19 O 0.008031 0.001553 -0.000011 -0.000000 -0.000000 0.000000 20 H 0.003079 0.000318 0.000005 -0.000000 -0.000000 0.000000 21 H -0.000206 0.004246 -0.000074 -0.000030 -0.000003 0.000000 22 O -0.000098 0.004015 0.000114 0.002295 0.000068 -0.000049 23 H 0.000007 0.000084 0.003641 -0.025477 -0.002527 -0.002023 24 H -0.000033 -0.000533 -0.002520 -0.036201 0.004648 -0.004562 13 14 15 16 17 18 1 C 0.003834 -0.003700 0.000015 0.000001 -0.000000 0.000000 2 C 0.000273 0.000230 -0.000050 0.000006 0.000001 -0.000000 3 C 0.003760 -0.002317 0.004176 0.000359 -0.000086 -0.000018 4 C -0.000151 -0.000224 -0.000019 -0.001910 0.001300 0.001171 5 C 0.000010 0.000025 0.003388 -0.019716 -0.024413 0.007827 6 C -0.000004 -0.000035 -0.038195 0.333336 0.155777 -0.105644 7 C -0.004291 -0.002669 0.352640 -0.019523 -0.023825 0.003854 8 C -0.033476 -0.031964 -0.023608 -0.002481 0.001053 0.000054 9 C 0.372448 0.367534 -0.005067 -0.000106 -0.000033 0.000000 10 C -0.027495 -0.033170 0.000103 0.000003 0.000000 -0.000000 11 H -0.003169 0.004804 -0.000002 -0.000000 0.000000 -0.000000 12 H -0.001981 -0.004006 -0.000003 -0.000000 -0.000000 0.000000 13 H 0.512264 -0.025229 0.003521 0.000014 -0.000002 0.000000 14 H -0.025229 0.517155 0.000442 -0.000004 0.000003 -0.000000 15 H 0.003521 0.000442 0.444457 -0.000084 -0.003963 0.000137 16 H 0.000014 -0.000004 -0.000084 0.421386 -0.021912 -0.001169 17 N -0.000002 0.000003 -0.003963 -0.021912 5.804112 0.302382 18 O 0.000000 -0.000000 0.000137 -0.001169 0.302382 8.157865 19 O 0.000002 -0.000000 0.011985 -0.001198 0.300377 -0.085300 20 H 0.000000 -0.000000 -0.000078 -0.000087 -0.003637 0.010249 21 H 0.000001 0.000001 0.000009 -0.000133 -0.000027 0.000003 22 O 0.000002 -0.000005 0.000000 0.000000 -0.000000 0.000000 23 H -0.000101 -0.000024 -0.000000 0.000000 0.000000 0.000000 24 H -0.000002 0.004617 -0.000001 -0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000002 0.000703 -0.072053 0.359723 0.359209 2 C -0.000000 -0.000051 -0.008090 0.556560 -0.023019 -0.027336 3 C 0.000008 0.002687 -0.038588 -0.089386 0.005182 0.002197 4 C 0.000016 -0.021894 0.363567 0.003709 -0.000133 -0.000317 5 C 0.003801 0.357547 -0.036605 0.001385 0.000001 0.000001 6 C -0.108038 -0.035324 0.003963 -0.000025 -0.000000 0.000001 7 C 0.008031 0.003079 -0.000206 -0.000098 0.000007 -0.000033 8 C 0.001553 0.000318 0.004246 0.004015 0.000084 -0.000533 9 C -0.000011 0.000005 -0.000074 0.000114 0.003641 -0.002520 10 C -0.000000 -0.000000 -0.000030 0.002295 -0.025477 -0.036201 11 H -0.000000 -0.000000 -0.000003 0.000068 -0.002527 0.004648 12 H 0.000000 0.000000 0.000000 -0.000049 -0.002023 -0.004562 13 H 0.000002 0.000000 0.000001 0.000002 -0.000101 -0.000002 14 H -0.000000 -0.000000 0.000001 -0.000005 -0.000024 0.004617 15 H 0.011985 -0.000078 0.000009 0.000000 -0.000000 -0.000001 16 H -0.001198 -0.000087 -0.000133 0.000000 0.000000 -0.000000 17 N 0.300377 -0.003637 -0.000027 -0.000000 0.000000 0.000000 18 O -0.085300 0.010249 0.000003 0.000000 0.000000 -0.000000 19 O 8.164183 0.000108 0.000000 -0.000000 0.000000 -0.000000 20 H 0.000108 0.430275 -0.002987 0.000006 -0.000000 -0.000000 21 H 0.000000 -0.002987 0.449078 0.018346 -0.000014 -0.000023 22 O -0.000000 0.000006 0.018346 7.948814 0.001410 -0.000385 23 H 0.000000 -0.000000 -0.000014 0.001410 0.475798 -0.018086 24 H -0.000000 -0.000000 -0.000023 -0.000385 -0.018086 0.508410 Mulliken charges: 1 1 C -0.373886 2 C 0.443099 3 C 0.053145 4 C -0.111809 5 C -0.055136 6 C -0.184598 7 C -0.119214 8 C 0.164582 9 C -0.360075 10 C -0.305355 11 H 0.180306 12 H 0.202854 13 H 0.199773 14 H 0.208538 15 H 0.250198 16 H 0.313220 17 N 0.512893 18 O -0.291413 19 O -0.295515 20 H 0.259784 21 H 0.246861 22 O -0.374723 23 H 0.225558 24 H 0.210914 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062586 2 C 0.443099 3 C 0.053145 4 C 0.135052 5 C 0.204648 6 C 0.128622 7 C 0.130984 8 C 0.164582 9 C 0.048235 10 C 0.077805 17 N 0.512893 18 O -0.291413 19 O -0.295515 22 O -0.374723 Electronic spatial extent (au): = 3050.2202 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2575 Y= -1.5856 Z= -1.9042 Tot= 2.7787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0041 YY= -68.4877 ZZ= -72.6659 XY= -10.6805 XZ= 6.7443 YZ= -0.6523 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0484 YY= -0.4351 ZZ= -4.6133 XY= -10.6805 XZ= 6.7443 YZ= -0.6523 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.2175 YYY= -3.2636 ZZZ= 2.0849 XYY= -12.6950 XXY= -20.0306 XXZ= -11.4490 XZZ= -8.9561 YZZ= -0.2908 YYZ= -3.0168 XYZ= -1.7836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2672.3988 YYYY= -766.9449 ZZZZ= -125.7036 XXXY= -65.2480 XXXZ= 50.2179 YYYX= -44.3334 YYYZ= -2.4340 ZZZX= 5.1589 ZZZY= -0.6360 XXYY= -619.7468 XXZZ= -451.1856 YYZZ= -160.5115 XXYZ= -4.9581 YYXZ= 3.0609 ZZXY= 5.9859 N-N= 8.606629345033D+02 E-N=-3.258053424376D+03 KE= 6.609627821490D+02 B after Tr= -0.041934 0.030946 0.009778 Rot= 0.999763 -0.010792 -0.003045 -0.018681 Ang= -2.50 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 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 C,8,B8,3,A7,4,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,9,B12,10,A11,1,D10,0 H,9,B13,10,A12,1,D11,0 H,7,B14,8,A13,3,D12,0 H,6,B15,5,A14,4,D13,0 N,6,B16,5,A15,4,D14,0 O,17,B17,6,A16,5,D15,0 O,17,B18,6,A17,5,D16,0 H,5,B19,6,A18,7,D17,0 H,4,B20,5,A19,6,D18,0 O,2,B21,3,A20,4,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.50880212 B2=1.53223294 B3=1.41808682 B4=1.36624897 B5=1.47213052 B6=1.47145469 B7=1.4284633 B8=1.51569607 B9=1.53615282 B10=1.09726678 B11=1.09332694 B12=1.09456417 B13=1.09984699 B14=1.0865617 B15=1.11253908 B16=1.59310145 B17=1.21099795 B18=1.21175883 B19=1.08552483 B20=1.08523131 B21=1.21426936 B22=1.09364088 B23=1.10181227 A1=117.61772617 A2=116.59851791 A3=120.28461642 A4=119.35908849 A5=117.64314523 A6=122.96042754 A7=120.39128731 A8=112.40114632 A9=110.05179452 A10=109.7161565 A11=110.99580083 A12=109.5186331 A13=121.34337295 A14=105.80715905 A15=113.1247421 A16=115.26063634 A17=115.37848337 A18=118.21412352 A19=121.86613626 A20=117.59415184 A21=107.9085268 A22=107.00047048 D1=176.91535556 D2=-178.50643709 D3=-5.69712313 D4=9.98606994 D5=0.40461983 D6=-177.64108393 D7=29.44093611 D8=65.89678886 D9=-177.03318741 D10=177.57443732 D11=-65.27631001 D12=-177.82077974 D13=-108.1834505 D14=144.27921597 D15=22.50535995 D16=-160.03952734 D17=-172.56048416 D18=176.56978669 D19=-2.89225436 D20=154.3965923 D21=-91.32267071 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C10H10N1O3(1+)\BESSELMAN\10- Feb-2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H10O3N(+1 ) para-arenium\\1,1\C,-0.0463270493,-0.0956827377,-0.0364932218\C,-0.1 283981517,-0.15317593,1.4689777025\C,1.1787728926,-0.0199339438,2.2571 960919\C,1.0693856866,-0.0090720819,3.6710159795\C,2.1841986231,0.1369 961951,4.4472198299\C,3.5106349982,0.1560943982,3.8089643443\C,3.56065 9382,0.2413556565,2.3408339019\C,2.4262147442,0.1087347822,1.573207350 9\C,2.4702300401,0.1430510973,0.0585391935\C,1.2953578909,-0.620021167 4,-0.5700812784\H,1.3906582577,-1.6926669305,-0.3595028129\H,1.3283299 799,-0.5098186932,-1.6573402416\H,3.4282146983,-0.257466094,-0.2877584 904\H,2.4395190496,1.1944735425,-0.2627567536\H,4.5379150269,0.3785666 924,1.8861242619\H,3.9898115076,-0.8115684395,4.076848121\N,4.53235546 53,1.1510324698,4.519005014\O,4.275653732,1.4195438666,5.6716202492\O, 5.4794273464,1.4916535436,3.8441779336\H,2.1346978257,0.1983723081,5.5 298771161\H,0.0764605541,-0.0834619744,4.1026325034\O,-1.1550541271,-0 .2937404247,2.1019620718\H,-0.9043292143,-0.639912201,-0.4410880279\H, -0.1793699698,0.9589663246,-0.3263297695\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-667.0964654\RMSD=3.463e-09\RMSF=1.296e-05\Dipole=0.2375959, -0.8026574,-0.7031517\Quadrupole=-4.8293507,-5.3940423,10.223393,-3.15 31051,3.2181844,-1.6260326\PG=C01 [X(C10H10N1O3)]\\@ The archive entry for this job was punched. COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 2 hours 44 minutes 2.9 seconds. Elapsed time: 0 days 0 hours 13 minutes 46.2 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 10:56:15 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.chk" -------------------------- C10H10O3N(+1) para-arenium -------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0463270493,-0.0956827377,-0.0364932218 C,0,-0.1283981517,-0.15317593,1.4689777025 C,0,1.1787728926,-0.0199339438,2.2571960919 C,0,1.0693856866,-0.0090720819,3.6710159795 C,0,2.1841986231,0.1369961951,4.4472198299 C,0,3.5106349982,0.1560943982,3.8089643443 C,0,3.560659382,0.2413556565,2.3408339019 C,0,2.4262147442,0.1087347822,1.5732073509 C,0,2.4702300401,0.1430510973,0.0585391935 C,0,1.2953578909,-0.6200211674,-0.5700812784 H,0,1.3906582577,-1.6926669305,-0.3595028129 H,0,1.3283299799,-0.5098186932,-1.6573402416 H,0,3.4282146983,-0.257466094,-0.2877584904 H,0,2.4395190496,1.1944735425,-0.2627567536 H,0,4.5379150269,0.3785666924,1.8861242619 H,0,3.9898115076,-0.8115684395,4.076848121 N,0,4.5323554653,1.1510324698,4.519005014 O,0,4.275653732,1.4195438666,5.6716202492 O,0,5.4794273464,1.4916535436,3.8441779336 H,0,2.1346978257,0.1983723081,5.5298771161 H,0,0.0764605541,-0.0834619744,4.1026325034 O,0,-1.1550541271,-0.2937404247,2.1019620718 H,0,-0.9043292143,-0.639912201,-0.4410880279 H,0,-0.1793699698,0.9589663246,-0.3263297695 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5362 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0936 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5322 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.2143 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4181 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4285 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3662 calculate D2E/DX2 analytically ! ! R10 R(4,21) 1.0852 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4721 calculate D2E/DX2 analytically ! ! R12 R(5,20) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4715 calculate D2E/DX2 analytically ! ! R14 R(6,16) 1.1125 calculate D2E/DX2 analytically ! ! R15 R(6,17) 1.5931 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3762 calculate D2E/DX2 analytically ! ! R17 R(7,15) 1.0866 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.5157 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5355 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.0946 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.0998 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.0973 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.0933 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.211 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.2118 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 112.4011 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 107.9085 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 107.0005 calculate D2E/DX2 analytically ! ! A4 A(10,1,23) 112.7591 calculate D2E/DX2 analytically ! ! A5 A(10,1,24) 109.9263 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 106.5158 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.6177 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 124.7878 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 117.5942 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.5985 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.4321 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 122.9604 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2846 calculate D2E/DX2 analytically ! ! A14 A(3,4,21) 117.8121 calculate D2E/DX2 analytically ! ! A15 A(5,4,21) 121.8661 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.3591 calculate D2E/DX2 analytically ! ! A17 A(4,5,20) 122.3753 calculate D2E/DX2 analytically ! ! A18 A(6,5,20) 118.2141 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.6431 calculate D2E/DX2 analytically ! ! A20 A(5,6,16) 105.8072 calculate D2E/DX2 analytically ! ! A21 A(5,6,17) 113.1247 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 106.0215 calculate D2E/DX2 analytically ! ! A23 A(7,6,17) 112.7493 calculate D2E/DX2 analytically ! ! A24 A(16,6,17) 99.1869 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 121.5294 calculate D2E/DX2 analytically ! ! A26 A(6,7,15) 117.0928 calculate D2E/DX2 analytically ! ! A27 A(8,7,15) 121.3434 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 117.4826 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 120.3913 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 122.0937 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 112.064 calculate D2E/DX2 analytically ! ! A32 A(8,9,13) 109.469 calculate D2E/DX2 analytically ! ! A33 A(8,9,14) 108.2258 calculate D2E/DX2 analytically ! ! A34 A(10,9,13) 110.9958 calculate D2E/DX2 analytically ! ! A35 A(10,9,14) 109.5186 calculate D2E/DX2 analytically ! ! A36 A(13,9,14) 106.3688 calculate D2E/DX2 analytically ! ! A37 A(1,10,9) 110.8822 calculate D2E/DX2 analytically ! ! A38 A(1,10,11) 110.0518 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 109.7162 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 109.9245 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 109.5089 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 106.6642 calculate D2E/DX2 analytically ! ! A43 A(6,17,18) 115.2606 calculate D2E/DX2 analytically ! ! A44 A(6,17,19) 115.3785 calculate D2E/DX2 analytically ! ! A45 A(18,17,19) 129.3012 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 29.4409 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,22) -150.7667 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 154.3966 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,22) -25.811 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) -91.3227 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,22) 88.4697 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -55.9414 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 65.8968 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,12) -177.0332 calculate D2E/DX2 analytically ! ! D10 D(23,1,10,9) -178.1907 calculate D2E/DX2 analytically ! ! D11 D(23,1,10,11) -56.3525 calculate D2E/DX2 analytically ! ! D12 D(23,1,10,12) 60.7175 calculate D2E/DX2 analytically ! ! D13 D(24,1,10,9) 63.1241 calculate D2E/DX2 analytically ! ! D14 D(24,1,10,11) -175.0377 calculate D2E/DX2 analytically ! ! D15 D(24,1,10,12) -57.9677 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 176.9154 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -2.025 calculate D2E/DX2 analytically ! ! D18 D(22,2,3,4) -2.8923 calculate D2E/DX2 analytically ! ! D19 D(22,2,3,8) 178.1674 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -178.5064 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,21) -0.6831 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.4046 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,21) 178.228 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) 179.2029 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 1.2296 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 0.3322 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) -177.6411 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -5.6971 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,20) 176.96 calculate D2E/DX2 analytically ! ! D30 D(21,4,5,6) 176.5698 calculate D2E/DX2 analytically ! ! D31 D(21,4,5,20) -0.7731 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 9.9861 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,16) -108.1835 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,17) 144.2792 calculate D2E/DX2 analytically ! ! D35 D(20,5,6,7) -172.5605 calculate D2E/DX2 analytically ! ! D36 D(20,5,6,16) 69.27 calculate D2E/DX2 analytically ! ! D37 D(20,5,6,17) -38.2673 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) -9.4622 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,15) 172.6455 calculate D2E/DX2 analytically ! ! D40 D(16,6,7,8) 108.593 calculate D2E/DX2 analytically ! ! D41 D(16,6,7,15) -69.2993 calculate D2E/DX2 analytically ! ! D42 D(17,6,7,8) -143.9177 calculate D2E/DX2 analytically ! ! D43 D(17,6,7,15) 38.19 calculate D2E/DX2 analytically ! ! D44 D(5,6,17,18) 22.5054 calculate D2E/DX2 analytically ! ! D45 D(5,6,17,19) -160.0395 calculate D2E/DX2 analytically ! ! D46 D(7,6,17,18) 159.0679 calculate D2E/DX2 analytically ! ! D47 D(7,6,17,19) -23.4769 calculate D2E/DX2 analytically ! ! D48 D(16,6,17,18) -89.1557 calculate D2E/DX2 analytically ! ! D49 D(16,6,17,19) 88.2994 calculate D2E/DX2 analytically ! ! D50 D(6,7,8,3) 4.3763 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,9) -177.6873 calculate D2E/DX2 analytically ! ! D52 D(15,7,8,3) -177.8208 calculate D2E/DX2 analytically ! ! D53 D(15,7,8,9) 0.1156 calculate D2E/DX2 analytically ! ! D54 D(3,8,9,10) -27.8307 calculate D2E/DX2 analytically ! ! D55 D(3,8,9,13) -151.4276 calculate D2E/DX2 analytically ! ! D56 D(3,8,9,14) 93.0348 calculate D2E/DX2 analytically ! ! D57 D(7,8,9,10) 154.2917 calculate D2E/DX2 analytically ! ! D58 D(7,8,9,13) 30.6948 calculate D2E/DX2 analytically ! ! D59 D(7,8,9,14) -84.8428 calculate D2E/DX2 analytically ! ! D60 D(8,9,10,1) 54.8386 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,11) -67.074 calculate D2E/DX2 analytically ! ! D62 D(8,9,10,12) 176.0526 calculate D2E/DX2 analytically ! ! D63 D(13,9,10,1) 177.5744 calculate D2E/DX2 analytically ! ! D64 D(13,9,10,11) 55.6618 calculate D2E/DX2 analytically ! ! D65 D(13,9,10,12) -61.2116 calculate D2E/DX2 analytically ! ! D66 D(14,9,10,1) -65.2763 calculate D2E/DX2 analytically ! ! D67 D(14,9,10,11) 172.811 calculate D2E/DX2 analytically ! ! D68 D(14,9,10,12) 55.9376 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046327 -0.095683 -0.036493 2 6 0 -0.128398 -0.153176 1.468978 3 6 0 1.178773 -0.019934 2.257196 4 6 0 1.069386 -0.009072 3.671016 5 6 0 2.184199 0.136996 4.447220 6 6 0 3.510635 0.156094 3.808964 7 6 0 3.560659 0.241356 2.340834 8 6 0 2.426215 0.108735 1.573207 9 6 0 2.470230 0.143051 0.058539 10 6 0 1.295358 -0.620021 -0.570081 11 1 0 1.390658 -1.692667 -0.359503 12 1 0 1.328330 -0.509819 -1.657340 13 1 0 3.428215 -0.257466 -0.287758 14 1 0 2.439519 1.194474 -0.262757 15 1 0 4.537915 0.378567 1.886124 16 1 0 3.989812 -0.811568 4.076848 17 7 0 4.532355 1.151032 4.519005 18 8 0 4.275654 1.419544 5.671620 19 8 0 5.479427 1.491654 3.844178 20 1 0 2.134698 0.198372 5.529877 21 1 0 0.076461 -0.083462 4.102633 22 8 0 -1.155054 -0.293740 2.101962 23 1 0 -0.904329 -0.639912 -0.441088 24 1 0 -0.179370 0.958966 -0.326330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508802 0.000000 3 C 2.601465 1.532233 0.000000 4 C 3.872717 2.510861 1.418087 0.000000 5 C 5.013289 3.781829 2.414894 1.366249 0.000000 6 C 5.244322 4.337482 2.806519 2.450716 1.472131 7 C 4.333086 3.811159 2.397634 2.835232 2.518412 8 C 2.957429 2.570118 1.428463 2.501133 2.884323 9 C 2.529641 2.971524 2.555096 3.877563 4.397996 10 C 1.536153 2.530373 2.892610 4.290831 5.151352 11 H 2.172469 2.832120 3.112884 4.379816 5.204033 12 H 2.165256 3.467436 3.947904 5.358095 6.198107 13 H 3.487370 3.968185 3.404879 4.614940 4.911537 14 H 2.809827 3.377760 3.068294 4.335938 4.833976 15 H 4.993661 4.715002 3.402989 3.920051 3.486768 16 H 5.807106 4.918752 3.440895 3.055747 2.072966 17 N 6.578085 5.720686 4.211111 3.749278 2.558762 18 O 7.318332 6.287394 4.829188 4.040237 2.741946 19 O 6.936368 6.308308 4.826908 4.661612 3.613487 20 H 5.985634 4.662198 3.416415 2.152507 1.085525 21 H 4.140965 2.642530 2.150526 1.085231 2.147068 22 O 2.416918 1.214269 2.354956 2.736987 4.103215 23 H 1.093641 2.118332 3.464740 4.604662 5.834222 24 H 1.101812 2.112484 3.078539 4.298286 5.389700 6 7 8 9 10 6 C 0.000000 7 C 1.471455 0.000000 8 C 2.485321 1.376155 0.000000 9 C 3.892082 2.531318 1.515696 0.000000 10 C 4.968486 3.787742 2.530535 1.535502 0.000000 11 H 5.028751 3.967514 2.837745 2.170275 1.097267 12 H 5.923376 4.640361 3.467621 2.162040 1.093327 13 H 4.118369 2.678780 2.145064 1.094564 2.181795 14 H 4.336408 2.990664 2.133019 1.099847 2.167013 15 H 2.191372 1.086562 2.151744 2.769631 4.188592 16 H 1.112539 2.075227 3.091927 4.400822 5.375009 17 N 1.593101 2.552672 3.768280 5.016387 6.285983 18 O 2.377193 3.604647 4.683549 6.032882 7.211160 19 O 2.379307 2.739518 4.048689 5.020464 6.438268 20 H 2.203754 3.493596 3.968407 5.481896 6.211582 21 H 3.455023 3.917790 3.457785 4.704905 4.858792 22 O 4.988473 4.751983 3.642397 4.184382 3.640164 23 H 6.179683 5.334027 3.963632 3.500044 2.203556 24 H 5.600125 4.649360 3.334697 2.798968 2.174267 11 12 13 14 15 11 H 0.000000 12 H 1.757099 0.000000 13 H 2.493308 2.519713 0.000000 14 H 3.073280 2.466620 1.756779 0.000000 15 H 4.386123 4.862798 2.522249 3.112340 0.000000 16 H 5.216622 6.328938 4.435337 5.025911 2.552667 17 N 6.461944 7.153422 5.129130 5.219875 2.743865 18 O 7.374517 8.131594 6.248577 6.216018 3.934767 19 O 6.672995 7.176643 4.933537 5.118229 2.441185 20 H 6.230122 7.266901 5.977111 5.885554 4.368622 21 H 4.922124 5.909843 5.526307 5.125796 5.003095 22 O 3.807421 4.510681 5.168988 4.552761 5.736591 23 H 2.526245 2.545773 4.352093 3.818127 6.005934 24 H 3.081761 2.490397 3.807343 2.630225 5.242575 16 17 18 19 20 16 H 0.000000 17 N 2.083665 0.000000 18 O 2.757330 1.210998 0.000000 19 O 2.752803 1.211759 2.189479 0.000000 20 H 2.563732 2.770954 2.468814 3.962496 0.000000 21 H 3.980593 4.642450 4.727999 5.633812 2.520476 22 O 5.535157 6.346345 6.720892 7.087968 4.776531 23 H 6.662869 7.574137 8.272774 7.978686 6.752098 24 H 6.317028 6.761251 7.485638 7.049743 6.342600 21 22 23 24 21 H 0.000000 22 O 2.358713 0.000000 23 H 4.681558 2.578721 0.000000 24 H 4.557172 2.901351 1.759303 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.377081 -0.234956 0.387559 2 6 0 2.418164 0.910865 0.177667 3 6 0 0.941214 0.569308 -0.045253 4 6 0 0.048642 1.663853 -0.172759 5 6 0 -1.289269 1.445637 -0.343093 6 6 0 -1.779286 0.068697 -0.519407 7 6 0 -0.829817 -1.029712 -0.280272 8 6 0 0.512872 -0.792553 -0.093871 9 6 0 1.509702 -1.917377 0.102178 10 6 0 2.926359 -1.514902 -0.332409 11 1 0 2.955880 -1.365581 -1.419067 12 1 0 3.621828 -2.328317 -0.108704 13 1 0 1.170010 -2.804717 -0.441243 14 1 0 1.515693 -2.189878 1.167716 15 1 0 -1.228963 -2.040236 -0.292122 16 1 0 -2.079190 -0.011785 -1.587735 17 7 0 -3.196944 -0.183018 0.162398 18 8 0 -3.866192 0.809627 0.344821 19 8 0 -3.470135 -1.343453 0.379459 20 1 0 -2.008441 2.257028 -0.396012 21 1 0 0.460424 2.664834 -0.094016 22 8 0 2.730565 2.084259 0.176016 23 1 0 4.371512 0.097495 0.076698 24 1 0 3.431977 -0.414330 1.473285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5154162 0.4206771 0.3395975 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.6629345033 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572034/Gau-26497.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) = -667.096465383 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 230 NOA= 50 NOB= 50 NVA= 180 NVB= 180 **** Warning!!: The smallest alpha delta epsilon is 0.88026913D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 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=365566129. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.20D-14 1.33D-09 XBig12= 2.82D+02 1.17D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.20D-14 1.33D-09 XBig12= 1.08D+02 3.86D+00. 72 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 1.13D+00 1.67D-01. 72 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 5.61D-03 1.73D-02. 72 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 1.70D-05 6.87D-04. 64 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 2.11D-08 2.50D-05. 13 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 1.51D-11 4.11D-07. 2 vectors produced by pass 7 Test12= 1.20D-14 1.33D-09 XBig12= 1.08D-14 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 439 with 75 vectors. Isotropic polarizability for W= 0.000000 123.01 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.36943 -19.36901 -19.32144 -14.75861 -10.45651 Alpha occ. eigenvalues -- -10.45319 -10.44269 -10.43378 -10.43256 -10.41737 Alpha occ. eigenvalues -- -10.40350 -10.36173 -10.34633 -10.34442 -1.41364 Alpha occ. eigenvalues -- -1.24950 -1.21933 -1.08746 -1.01370 -0.98293 Alpha occ. eigenvalues -- -0.94764 -0.89811 -0.86860 -0.81823 -0.79541 Alpha occ. eigenvalues -- -0.77617 -0.73463 -0.72690 -0.72356 -0.69368 Alpha occ. eigenvalues -- -0.67446 -0.66822 -0.65557 -0.63895 -0.62285 Alpha occ. eigenvalues -- -0.61084 -0.59507 -0.58834 -0.58679 -0.57290 Alpha occ. eigenvalues -- -0.55819 -0.51575 -0.51404 -0.50058 -0.49946 Alpha occ. eigenvalues -- -0.49070 -0.47970 -0.47358 -0.45988 -0.42311 Alpha virt. eigenvalues -- -0.33508 -0.23351 -0.21175 -0.19093 -0.11130 Alpha virt. eigenvalues -- -0.08899 -0.04728 -0.04178 -0.03036 -0.02478 Alpha virt. eigenvalues -- -0.00772 -0.00351 0.01035 0.01783 0.02557 Alpha virt. eigenvalues -- 0.03515 0.03657 0.03951 0.06788 0.07578 Alpha virt. eigenvalues -- 0.09496 0.10746 0.11397 0.12310 0.16288 Alpha virt. eigenvalues -- 0.18498 0.19933 0.24199 0.27927 0.29298 Alpha virt. eigenvalues -- 0.31380 0.32264 0.33444 0.35383 0.35636 Alpha virt. eigenvalues -- 0.36711 0.38123 0.39227 0.40208 0.41017 Alpha virt. eigenvalues -- 0.41422 0.43375 0.44582 0.45590 0.48122 Alpha virt. eigenvalues -- 0.48613 0.50780 0.51429 0.52728 0.55432 Alpha virt. eigenvalues -- 0.56471 0.58324 0.58638 0.60418 0.61337 Alpha virt. eigenvalues -- 0.63822 0.64657 0.64802 0.65765 0.67140 Alpha virt. eigenvalues -- 0.68076 0.68458 0.69322 0.72532 0.72929 Alpha virt. eigenvalues -- 0.73924 0.75841 0.76753 0.78233 0.79013 Alpha virt. eigenvalues -- 0.79757 0.80054 0.81494 0.82660 0.83903 Alpha virt. eigenvalues -- 0.86057 0.88239 0.89113 0.90713 0.93166 Alpha virt. eigenvalues -- 0.93984 0.96700 0.98831 1.02559 1.04512 Alpha virt. eigenvalues -- 1.07107 1.10621 1.13017 1.16791 1.19959 Alpha virt. eigenvalues -- 1.21072 1.22527 1.24350 1.25881 1.26478 Alpha virt. eigenvalues -- 1.29425 1.30767 1.32627 1.34443 1.44778 Alpha virt. eigenvalues -- 1.46001 1.47741 1.49556 1.50591 1.53926 Alpha virt. eigenvalues -- 1.54683 1.56086 1.58483 1.59256 1.61585 Alpha virt. eigenvalues -- 1.62939 1.63892 1.64818 1.65875 1.69468 Alpha virt. eigenvalues -- 1.71400 1.73579 1.73657 1.75346 1.76532 Alpha virt. eigenvalues -- 1.78345 1.78982 1.81698 1.81892 1.83409 Alpha virt. eigenvalues -- 1.85020 1.88120 1.89983 1.90888 1.94855 Alpha virt. eigenvalues -- 1.97475 1.98669 2.00353 2.02618 2.03740 Alpha virt. eigenvalues -- 2.08989 2.10268 2.13193 2.14812 2.17815 Alpha virt. eigenvalues -- 2.21426 2.24450 2.25597 2.27517 2.30112 Alpha virt. eigenvalues -- 2.33291 2.36661 2.37824 2.41325 2.44540 Alpha virt. eigenvalues -- 2.44974 2.46466 2.50663 2.53749 2.57062 Alpha virt. eigenvalues -- 2.59186 2.60329 2.68458 2.71162 2.73415 Alpha virt. eigenvalues -- 2.73788 2.79581 2.83313 2.89187 2.96064 Alpha virt. eigenvalues -- 3.13594 3.50130 3.65473 3.73237 3.79008 Alpha virt. eigenvalues -- 3.89657 3.91621 4.00228 4.02005 4.10956 Alpha virt. eigenvalues -- 4.16199 4.24504 4.32416 4.42159 4.54337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283031 0.351860 -0.116501 0.008828 -0.000087 -0.000034 2 C 0.351860 4.567074 0.237491 -0.041684 0.006551 -0.000288 3 C -0.116501 0.237491 5.187539 0.419212 -0.005806 -0.042887 4 C 0.008828 -0.041684 0.419212 5.026666 0.466458 -0.021784 5 C -0.000087 0.006551 -0.005806 0.466458 5.032927 0.333461 6 C -0.000034 -0.000288 -0.042887 -0.021784 0.333461 5.414250 7 C 0.000018 0.005771 -0.002357 -0.033145 -0.053452 0.305992 8 C -0.013661 -0.022079 0.431362 -0.063993 -0.017756 -0.015377 9 C -0.040992 -0.020437 -0.050085 0.006973 -0.000411 0.005642 10 C 0.319282 -0.026145 -0.000032 -0.000635 0.000003 -0.000195 11 H -0.040918 -0.002502 0.000717 -0.000221 -0.000005 0.000006 12 H -0.024672 0.002767 0.000227 0.000018 -0.000000 0.000002 13 H 0.003834 0.000273 0.003760 -0.000151 0.000010 -0.000004 14 H -0.003700 0.000230 -0.002317 -0.000224 0.000025 -0.000035 15 H 0.000015 -0.000050 0.004176 -0.000019 0.003388 -0.038195 16 H 0.000001 0.000006 0.000359 -0.001910 -0.019716 0.333336 17 N -0.000000 0.000001 -0.000086 0.001300 -0.024413 0.155777 18 O 0.000000 -0.000000 -0.000018 0.001171 0.007827 -0.105644 19 O 0.000000 -0.000000 0.000008 0.000016 0.003801 -0.108038 20 H 0.000002 -0.000051 0.002687 -0.021894 0.357547 -0.035324 21 H 0.000703 -0.008090 -0.038588 0.363567 -0.036605 0.003963 22 O -0.072053 0.556560 -0.089386 0.003709 0.001385 -0.000025 23 H 0.359723 -0.023019 0.005182 -0.000133 0.000001 -0.000000 24 H 0.359209 -0.027336 0.002197 -0.000317 0.000001 0.000001 7 8 9 10 11 12 1 C 0.000018 -0.013661 -0.040992 0.319282 -0.040918 -0.024672 2 C 0.005771 -0.022079 -0.020437 -0.026145 -0.002502 0.002767 3 C -0.002357 0.431362 -0.050085 -0.000032 0.000717 0.000227 4 C -0.033145 -0.063993 0.006973 -0.000635 -0.000221 0.000018 5 C -0.053452 -0.017756 -0.000411 0.000003 -0.000005 -0.000000 6 C 0.305992 -0.015377 0.005642 -0.000195 0.000006 0.000002 7 C 5.165531 0.476977 -0.067146 0.004123 0.000074 -0.000139 8 C 0.476977 4.805338 0.365349 -0.031396 -0.002134 0.003527 9 C -0.067146 0.365349 5.151839 0.341206 -0.041758 -0.026035 10 C 0.004123 -0.031396 0.341206 5.059312 0.383684 0.376118 11 H 0.000074 -0.002134 -0.041758 0.383684 0.546394 -0.027462 12 H -0.000139 0.003527 -0.026035 0.376118 -0.027462 0.505416 13 H -0.004291 -0.033476 0.372448 -0.027495 -0.003169 -0.001981 14 H -0.002669 -0.031964 0.367534 -0.033170 0.004804 -0.004006 15 H 0.352640 -0.023608 -0.005067 0.000103 -0.000002 -0.000003 16 H -0.019523 -0.002481 -0.000106 0.000003 -0.000000 -0.000000 17 N -0.023825 0.001053 -0.000033 0.000000 0.000000 -0.000000 18 O 0.003854 0.000054 0.000000 -0.000000 -0.000000 0.000000 19 O 0.008031 0.001553 -0.000011 -0.000000 -0.000000 0.000000 20 H 0.003079 0.000318 0.000005 -0.000000 -0.000000 0.000000 21 H -0.000206 0.004246 -0.000074 -0.000030 -0.000003 0.000000 22 O -0.000098 0.004015 0.000114 0.002295 0.000068 -0.000049 23 H 0.000007 0.000084 0.003641 -0.025477 -0.002527 -0.002023 24 H -0.000033 -0.000533 -0.002520 -0.036201 0.004648 -0.004562 13 14 15 16 17 18 1 C 0.003834 -0.003700 0.000015 0.000001 -0.000000 0.000000 2 C 0.000273 0.000230 -0.000050 0.000006 0.000001 -0.000000 3 C 0.003760 -0.002317 0.004176 0.000359 -0.000086 -0.000018 4 C -0.000151 -0.000224 -0.000019 -0.001910 0.001300 0.001171 5 C 0.000010 0.000025 0.003388 -0.019716 -0.024413 0.007827 6 C -0.000004 -0.000035 -0.038195 0.333336 0.155777 -0.105644 7 C -0.004291 -0.002669 0.352640 -0.019523 -0.023825 0.003854 8 C -0.033476 -0.031964 -0.023608 -0.002481 0.001053 0.000054 9 C 0.372448 0.367534 -0.005067 -0.000106 -0.000033 0.000000 10 C -0.027495 -0.033170 0.000103 0.000003 0.000000 -0.000000 11 H -0.003169 0.004804 -0.000002 -0.000000 0.000000 -0.000000 12 H -0.001981 -0.004006 -0.000003 -0.000000 -0.000000 0.000000 13 H 0.512264 -0.025229 0.003521 0.000014 -0.000002 0.000000 14 H -0.025229 0.517155 0.000442 -0.000004 0.000003 -0.000000 15 H 0.003521 0.000442 0.444457 -0.000084 -0.003963 0.000137 16 H 0.000014 -0.000004 -0.000084 0.421386 -0.021912 -0.001169 17 N -0.000002 0.000003 -0.003963 -0.021912 5.804112 0.302382 18 O 0.000000 -0.000000 0.000137 -0.001169 0.302382 8.157865 19 O 0.000002 -0.000000 0.011985 -0.001198 0.300377 -0.085300 20 H 0.000000 -0.000000 -0.000078 -0.000087 -0.003637 0.010249 21 H 0.000001 0.000001 0.000009 -0.000133 -0.000027 0.000003 22 O 0.000002 -0.000005 0.000000 0.000000 -0.000000 0.000000 23 H -0.000101 -0.000024 -0.000000 0.000000 0.000000 0.000000 24 H -0.000002 0.004617 -0.000001 -0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000002 0.000703 -0.072053 0.359723 0.359209 2 C -0.000000 -0.000051 -0.008090 0.556560 -0.023019 -0.027336 3 C 0.000008 0.002687 -0.038588 -0.089386 0.005182 0.002197 4 C 0.000016 -0.021894 0.363567 0.003709 -0.000133 -0.000317 5 C 0.003801 0.357547 -0.036605 0.001385 0.000001 0.000001 6 C -0.108038 -0.035324 0.003963 -0.000025 -0.000000 0.000001 7 C 0.008031 0.003079 -0.000206 -0.000098 0.000007 -0.000033 8 C 0.001553 0.000318 0.004246 0.004015 0.000084 -0.000533 9 C -0.000011 0.000005 -0.000074 0.000114 0.003641 -0.002520 10 C -0.000000 -0.000000 -0.000030 0.002295 -0.025477 -0.036201 11 H -0.000000 -0.000000 -0.000003 0.000068 -0.002527 0.004648 12 H 0.000000 0.000000 0.000000 -0.000049 -0.002023 -0.004562 13 H 0.000002 0.000000 0.000001 0.000002 -0.000101 -0.000002 14 H -0.000000 -0.000000 0.000001 -0.000005 -0.000024 0.004617 15 H 0.011985 -0.000078 0.000009 0.000000 -0.000000 -0.000001 16 H -0.001198 -0.000087 -0.000133 0.000000 0.000000 -0.000000 17 N 0.300377 -0.003637 -0.000027 -0.000000 0.000000 0.000000 18 O -0.085300 0.010249 0.000003 0.000000 0.000000 -0.000000 19 O 8.164182 0.000108 0.000000 -0.000000 0.000000 -0.000000 20 H 0.000108 0.430275 -0.002987 0.000006 -0.000000 -0.000000 21 H 0.000000 -0.002987 0.449078 0.018346 -0.000014 -0.000023 22 O -0.000000 0.000006 0.018346 7.948813 0.001410 -0.000385 23 H 0.000000 -0.000000 -0.000014 0.001410 0.475798 -0.018086 24 H -0.000000 -0.000000 -0.000023 -0.000385 -0.018086 0.508410 Mulliken charges: 1 1 C -0.373886 2 C 0.443099 3 C 0.053145 4 C -0.111809 5 C -0.055136 6 C -0.184598 7 C -0.119215 8 C 0.164582 9 C -0.360075 10 C -0.305355 11 H 0.180305 12 H 0.202854 13 H 0.199773 14 H 0.208538 15 H 0.250198 16 H 0.313220 17 N 0.512894 18 O -0.291413 19 O -0.295515 20 H 0.259784 21 H 0.246861 22 O -0.374723 23 H 0.225558 24 H 0.210914 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062586 2 C 0.443099 3 C 0.053145 4 C 0.135052 5 C 0.204648 6 C 0.128622 7 C 0.130983 8 C 0.164582 9 C 0.048235 10 C 0.077805 17 N 0.512894 18 O -0.291413 19 O -0.295515 22 O -0.374723 APT charges: 1 1 C -0.080923 2 C 0.711158 3 C 0.352063 4 C -0.316246 5 C 0.189780 6 C -0.400860 7 C 0.156976 8 C -0.186203 9 C 0.064268 10 C 0.104394 11 H -0.005000 12 H 0.012358 13 H 0.008013 14 H 0.003767 15 H 0.115146 16 H 0.221394 17 N 1.480622 18 O -0.614099 19 O -0.605553 20 H 0.126492 21 H 0.131670 22 O -0.542067 23 H 0.037319 24 H 0.035530 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008073 2 C 0.711158 3 C 0.352063 4 C -0.184576 5 C 0.316272 6 C -0.179466 7 C 0.272122 8 C -0.186203 9 C 0.076049 10 C 0.111751 17 N 1.480622 18 O -0.614099 19 O -0.605553 22 O -0.542067 Electronic spatial extent (au): = 3050.2202 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2574 Y= -1.5856 Z= -1.9042 Tot= 2.7787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0041 YY= -68.4877 ZZ= -72.6659 XY= -10.6805 XZ= 6.7443 YZ= -0.6523 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0485 YY= -0.4351 ZZ= -4.6133 XY= -10.6805 XZ= 6.7443 YZ= -0.6523 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.2174 YYY= -3.2636 ZZZ= 2.0849 XYY= -12.6950 XXY= -20.0307 XXZ= -11.4490 XZZ= -8.9561 YZZ= -0.2908 YYZ= -3.0168 XYZ= -1.7836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2672.3987 YYYY= -766.9449 ZZZZ= -125.7036 XXXY= -65.2480 XXXZ= 50.2179 YYYX= -44.3334 YYYZ= -2.4340 ZZZX= 5.1589 ZZZY= -0.6360 XXYY= -619.7467 XXZZ= -451.1856 YYZZ= -160.5115 XXYZ= -4.9581 YYXZ= 3.0609 ZZXY= 5.9859 N-N= 8.606629345033D+02 E-N=-3.258053426040D+03 KE= 6.609627818875D+02 Exact polarizability: 177.271 2.128 128.127 3.364 -1.367 63.619 Approx polarizability: 274.924 17.368 255.807 6.821 -2.731 102.965 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 --- -2.3989 -0.0009 -0.0005 0.0007 2.1828 3.6370 Low frequencies --- 35.5736 51.5296 58.1115 Diagonal vibrational polarizability: 62.2180974 19.8019431 81.3349015 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 -- 35.5735 51.5273 58.1113 Red. masses -- 12.6056 5.1798 4.2457 Frc consts -- 0.0094 0.0081 0.0084 IR Inten -- 0.7121 4.8704 4.8218 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.09 -0.08 -0.01 0.21 0.06 0.02 -0.21 2 6 -0.01 -0.02 0.07 -0.05 -0.00 0.07 -0.01 0.01 0.02 3 6 0.00 -0.02 0.01 -0.02 -0.01 -0.10 -0.00 -0.01 -0.04 4 6 -0.00 -0.02 0.04 -0.01 -0.01 -0.18 0.00 -0.02 -0.15 5 6 0.00 -0.02 0.02 -0.01 -0.01 -0.20 0.01 -0.03 -0.16 6 6 0.00 -0.02 -0.00 -0.02 -0.01 -0.13 0.00 -0.05 -0.03 7 6 0.01 -0.02 -0.03 -0.01 -0.01 -0.16 0.00 -0.03 0.07 8 6 0.01 -0.02 -0.04 -0.01 -0.01 -0.15 -0.00 -0.01 0.06 9 6 0.02 -0.02 -0.12 -0.02 -0.02 -0.14 0.02 0.02 0.13 10 6 0.00 0.02 -0.16 0.03 0.03 0.08 -0.04 -0.01 -0.09 11 1 -0.05 0.10 -0.15 0.18 0.09 0.09 -0.20 -0.07 -0.10 12 1 0.02 0.01 -0.25 0.01 0.02 0.13 -0.01 -0.00 -0.15 13 1 0.01 0.00 -0.15 0.05 0.03 -0.27 -0.03 -0.06 0.29 14 1 0.07 -0.06 -0.14 -0.15 -0.13 -0.17 0.14 0.17 0.17 15 1 0.02 -0.02 -0.05 -0.00 -0.01 -0.15 -0.00 -0.03 0.15 16 1 -0.01 -0.00 0.00 -0.18 -0.06 -0.08 -0.00 -0.15 -0.02 17 7 -0.00 0.03 0.01 0.05 0.01 0.10 0.01 0.01 0.01 18 8 -0.19 0.01 -0.53 0.10 0.03 0.19 0.07 0.04 0.08 19 8 0.18 0.09 0.55 0.08 0.02 0.16 -0.05 0.02 -0.04 20 1 -0.01 -0.03 0.03 0.00 -0.01 -0.23 0.01 -0.03 -0.25 21 1 -0.01 -0.02 0.09 -0.01 -0.01 -0.18 0.00 -0.01 -0.21 22 8 -0.03 -0.01 0.25 -0.05 -0.00 0.11 -0.07 0.02 0.30 23 1 -0.00 0.02 -0.12 -0.03 0.00 0.40 -0.02 0.05 -0.44 24 1 0.10 -0.11 -0.11 -0.28 -0.05 0.21 0.32 0.04 -0.22 4 5 6 A A A Frequencies -- 123.8649 171.4895 196.8757 Red. masses -- 3.8600 6.3231 3.1964 Frc consts -- 0.0349 0.1096 0.0730 IR Inten -- 4.7960 2.3847 1.8616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.10 0.03 0.08 -0.03 0.06 0.07 -0.07 2 6 0.00 0.01 0.02 -0.07 0.01 0.06 -0.00 0.01 -0.09 3 6 0.02 -0.04 -0.03 -0.06 -0.08 0.21 0.02 -0.03 -0.14 4 6 0.01 -0.05 -0.07 -0.07 -0.09 0.26 0.01 -0.03 -0.00 5 6 0.01 -0.07 -0.01 -0.01 -0.12 -0.04 -0.01 -0.02 0.16 6 6 0.01 -0.08 0.15 0.02 -0.10 -0.18 -0.01 -0.01 0.06 7 6 0.01 -0.06 0.23 0.02 -0.12 -0.17 0.01 -0.03 -0.09 8 6 0.04 -0.05 0.01 -0.01 -0.10 0.05 0.03 -0.04 -0.15 9 6 0.10 -0.04 -0.17 0.08 -0.03 0.05 0.04 -0.01 -0.01 10 6 0.09 0.10 -0.08 0.03 0.08 -0.05 0.12 -0.08 0.17 11 1 0.12 0.24 -0.06 -0.06 0.12 -0.04 0.31 -0.34 0.14 12 1 0.13 0.10 -0.17 0.09 0.11 -0.13 0.06 -0.05 0.48 13 1 0.15 0.05 -0.35 0.13 -0.08 0.10 0.12 -0.05 -0.00 14 1 0.10 -0.25 -0.23 0.16 0.02 0.06 -0.13 0.05 0.01 15 1 -0.00 -0.06 0.38 0.06 -0.14 -0.35 0.01 -0.03 -0.13 16 1 0.11 -0.19 0.12 -0.07 -0.09 -0.15 -0.02 0.11 0.05 17 7 -0.06 0.04 0.01 0.04 0.06 -0.03 -0.04 0.02 0.02 18 8 0.01 0.09 -0.05 0.20 0.17 0.01 -0.01 0.05 -0.01 19 8 -0.19 0.06 -0.05 -0.09 0.12 0.06 -0.10 0.04 0.01 20 1 0.01 -0.07 -0.08 -0.02 -0.13 -0.08 -0.03 -0.03 0.35 21 1 0.01 -0.05 -0.15 -0.10 -0.09 0.40 0.01 -0.04 0.05 22 8 -0.03 0.02 0.00 -0.15 0.03 -0.13 -0.08 0.03 0.07 23 1 0.04 0.06 0.26 -0.02 0.15 -0.12 0.02 0.08 -0.20 24 1 -0.16 -0.06 0.09 0.13 0.04 -0.05 0.18 0.26 -0.04 7 8 9 A A A Frequencies -- 267.4696 282.6299 319.4876 Red. masses -- 7.0597 2.2806 5.5106 Frc consts -- 0.2976 0.1073 0.3314 IR Inten -- 16.5186 2.6993 1.0888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 -0.05 -0.05 -0.01 0.08 -0.13 -0.05 -0.03 2 6 -0.16 -0.02 -0.07 -0.01 -0.01 -0.01 0.01 0.07 -0.08 3 6 -0.08 -0.07 -0.04 0.01 -0.03 -0.11 -0.03 0.16 -0.08 4 6 0.01 0.00 0.02 0.04 -0.02 -0.11 -0.16 0.08 0.08 5 6 0.02 0.08 0.08 0.01 -0.02 0.16 -0.13 -0.10 0.06 6 6 0.06 0.07 0.10 0.01 -0.00 0.05 0.00 -0.15 0.00 7 6 -0.05 0.00 0.21 0.00 -0.04 -0.08 0.06 -0.04 0.07 8 6 -0.04 -0.07 0.04 -0.01 -0.03 -0.02 0.02 0.13 -0.05 9 6 -0.07 -0.11 -0.07 0.02 0.03 0.12 -0.10 0.06 -0.03 10 6 -0.05 -0.05 0.04 -0.06 0.08 -0.08 -0.09 -0.08 0.01 11 1 0.03 -0.14 0.03 -0.26 0.27 -0.06 0.00 -0.17 -0.00 12 1 -0.03 0.00 0.15 0.01 0.08 -0.33 -0.13 -0.08 0.14 13 1 -0.05 -0.01 -0.24 0.01 -0.11 0.35 -0.20 0.09 -0.02 14 1 -0.13 -0.29 -0.11 0.15 0.27 0.18 -0.15 0.07 -0.02 15 1 -0.17 0.05 0.36 0.00 -0.04 -0.18 0.16 -0.08 0.19 16 1 0.29 0.06 0.03 0.03 0.14 0.03 0.11 -0.17 -0.03 17 7 0.24 0.06 -0.08 0.03 -0.00 -0.00 0.10 -0.08 -0.04 18 8 0.17 0.02 -0.05 0.05 0.02 -0.03 0.27 0.05 -0.08 19 8 0.30 0.02 -0.09 -0.00 0.01 -0.01 -0.07 -0.02 0.04 20 1 0.01 0.07 0.07 -0.02 -0.03 0.39 -0.25 -0.20 0.12 21 1 0.11 -0.04 0.01 0.06 -0.03 -0.14 -0.31 0.14 0.18 22 8 -0.30 0.02 -0.01 -0.03 -0.00 0.00 0.19 0.02 0.07 23 1 -0.13 0.03 -0.07 0.00 -0.03 0.25 -0.06 -0.14 0.11 24 1 -0.10 0.11 -0.03 -0.23 -0.12 0.07 -0.29 -0.02 -0.01 10 11 12 A A A Frequencies -- 378.1575 414.8597 437.2458 Red. masses -- 2.5620 4.8475 3.3215 Frc consts -- 0.2159 0.4915 0.3741 IR Inten -- 0.5684 2.4951 6.3652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.05 0.06 0.01 0.17 0.06 0.05 2 6 -0.01 -0.05 -0.07 0.14 0.15 -0.15 0.07 -0.03 0.11 3 6 -0.01 -0.02 -0.12 0.15 -0.07 -0.13 -0.01 -0.05 -0.04 4 6 -0.05 -0.00 0.17 0.12 -0.11 0.16 -0.02 -0.07 -0.01 5 6 -0.02 0.02 -0.07 0.14 -0.06 -0.03 -0.04 -0.06 0.03 6 6 -0.01 0.01 -0.06 0.04 -0.02 -0.11 -0.10 -0.04 0.01 7 6 -0.02 0.01 0.10 -0.02 -0.01 0.03 -0.14 -0.05 0.05 8 6 0.02 -0.01 -0.15 -0.01 -0.06 0.01 -0.12 -0.02 -0.13 9 6 0.09 0.06 0.06 -0.13 -0.13 0.02 -0.09 0.08 -0.02 10 6 0.08 -0.00 -0.04 -0.19 0.06 0.05 -0.07 0.14 0.08 11 1 0.06 0.01 -0.04 -0.31 0.13 0.05 -0.13 0.27 0.09 12 1 0.07 -0.01 -0.05 -0.10 0.10 -0.11 -0.12 0.05 -0.10 13 1 0.09 -0.13 0.36 -0.07 -0.05 -0.16 0.08 0.05 -0.08 14 1 0.16 0.40 0.15 -0.21 -0.28 -0.02 -0.20 0.07 -0.03 15 1 -0.09 0.03 0.42 -0.03 -0.01 0.15 -0.16 -0.04 0.27 16 1 -0.00 -0.10 -0.05 -0.04 -0.03 -0.08 0.02 0.00 -0.03 17 7 -0.02 0.04 -0.02 -0.05 -0.01 -0.01 0.04 0.02 -0.05 18 8 -0.06 0.00 0.04 -0.05 -0.02 0.03 0.04 0.01 0.00 19 8 0.05 0.02 -0.01 -0.02 -0.00 0.02 0.08 0.01 -0.01 20 1 -0.00 0.03 -0.18 0.21 -0.01 -0.06 -0.02 -0.05 0.09 21 1 -0.07 -0.01 0.37 0.11 -0.11 0.32 -0.06 -0.06 0.05 22 8 -0.02 -0.05 0.02 0.01 0.19 0.05 0.10 -0.04 -0.03 23 1 0.04 0.01 0.24 0.08 -0.22 0.12 0.03 0.08 -0.36 24 1 -0.22 -0.08 0.04 -0.25 0.17 0.04 0.58 0.11 0.03 13 14 15 A A A Frequencies -- 454.5023 501.1737 533.6049 Red. masses -- 5.5843 5.8203 4.7490 Frc consts -- 0.6797 0.8613 0.7967 IR Inten -- 2.8404 3.5197 2.4255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.03 0.11 0.02 0.03 -0.14 0.12 -0.05 2 6 0.02 0.06 -0.11 0.02 -0.11 -0.17 -0.06 0.10 0.05 3 6 -0.06 -0.01 -0.02 -0.02 -0.05 -0.15 -0.08 -0.09 0.06 4 6 -0.15 -0.08 -0.07 -0.02 0.02 0.01 -0.05 -0.06 0.01 5 6 -0.16 -0.09 0.06 -0.06 0.17 0.06 -0.07 0.17 -0.05 6 6 -0.08 -0.04 -0.07 -0.05 0.13 -0.20 -0.03 0.12 0.11 7 6 -0.02 -0.09 -0.01 -0.09 0.14 0.04 -0.04 0.05 -0.04 8 6 -0.02 -0.08 0.21 -0.08 -0.02 0.25 0.03 -0.18 -0.14 9 6 0.10 -0.09 0.02 0.07 -0.01 0.02 0.07 -0.21 0.05 10 6 0.09 0.01 -0.00 0.10 0.09 0.02 0.00 0.03 0.01 11 1 0.11 -0.04 -0.01 0.04 0.20 0.04 -0.08 0.00 0.00 12 1 0.14 0.07 0.06 0.08 0.03 -0.12 0.20 0.19 0.00 13 1 0.10 -0.01 -0.13 0.12 0.14 -0.25 0.18 -0.32 0.17 14 1 0.18 -0.29 -0.04 0.12 -0.35 -0.07 0.07 -0.01 0.10 15 1 0.03 -0.10 -0.32 -0.22 0.18 0.06 -0.26 0.13 0.11 16 1 0.02 -0.07 -0.10 0.01 0.20 -0.22 -0.07 0.14 0.11 17 7 -0.01 0.15 -0.07 -0.03 -0.13 -0.12 0.05 -0.05 0.06 18 8 -0.14 0.06 0.09 0.15 -0.04 -0.00 0.08 -0.01 -0.07 19 8 0.21 0.11 -0.07 -0.12 -0.07 0.12 -0.06 -0.05 -0.00 20 1 -0.23 -0.13 0.35 0.00 0.23 0.15 0.03 0.24 -0.33 21 1 -0.19 -0.05 -0.09 0.07 -0.02 0.07 0.12 -0.12 -0.07 22 8 0.20 0.01 0.07 -0.00 -0.11 0.05 0.21 0.03 0.01 23 1 0.01 0.04 0.14 0.10 0.07 0.07 -0.17 0.15 -0.11 24 1 -0.23 0.09 -0.01 0.03 0.13 0.05 -0.04 0.13 -0.05 16 17 18 A A A Frequencies -- 559.1333 569.3048 594.3508 Red. masses -- 4.1519 2.9712 3.9604 Frc consts -- 0.7648 0.5674 0.8243 IR Inten -- 10.2579 21.0190 1.3085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 -0.06 0.09 -0.06 -0.01 0.15 -0.06 0.06 2 6 -0.04 -0.06 -0.17 0.15 0.08 -0.01 0.09 -0.04 -0.13 3 6 -0.06 -0.03 0.04 0.02 -0.05 0.12 0.01 -0.00 -0.07 4 6 0.12 0.04 0.07 -0.01 -0.10 -0.03 -0.13 -0.03 0.08 5 6 0.15 -0.03 -0.05 -0.04 0.00 0.01 -0.12 0.02 -0.10 6 6 0.03 -0.03 0.09 -0.14 0.03 0.04 -0.05 0.01 0.14 7 6 -0.12 -0.14 -0.05 -0.12 0.03 0.00 0.05 0.05 -0.09 8 6 -0.17 -0.00 0.07 -0.09 -0.01 -0.00 0.03 0.02 0.06 9 6 -0.03 0.18 -0.04 -0.02 0.06 -0.03 -0.01 -0.03 0.04 10 6 0.03 0.11 0.02 0.06 -0.08 -0.07 -0.02 0.01 0.04 11 1 0.24 -0.07 0.00 0.26 -0.26 -0.09 -0.21 0.25 0.06 12 1 -0.09 0.09 0.29 -0.07 -0.13 0.19 -0.01 -0.07 -0.29 13 1 0.04 0.13 0.00 -0.05 -0.07 0.20 0.01 0.07 -0.13 14 1 0.03 0.19 -0.04 0.11 0.27 0.02 -0.09 -0.19 -0.01 15 1 -0.09 -0.15 -0.29 -0.15 0.04 -0.03 0.09 0.04 -0.31 16 1 -0.09 0.06 0.12 -0.02 0.10 -0.01 -0.34 -0.12 0.23 17 7 0.04 -0.00 0.09 0.02 -0.02 -0.04 0.10 0.03 0.23 18 8 0.01 -0.01 -0.04 0.06 0.01 -0.01 0.00 0.03 -0.10 19 8 0.00 -0.02 -0.04 0.02 -0.03 0.01 0.02 -0.01 -0.11 20 1 0.16 -0.04 -0.31 0.07 0.09 -0.11 -0.09 0.03 -0.29 21 1 0.18 0.03 -0.05 0.00 -0.09 -0.19 -0.16 -0.02 0.05 22 8 0.08 -0.10 0.06 -0.04 0.14 0.01 -0.07 -0.01 0.02 23 1 -0.02 0.13 0.17 0.26 -0.20 0.38 0.18 -0.17 0.04 24 1 -0.35 0.19 -0.03 -0.32 -0.19 0.00 0.09 0.05 0.08 19 20 21 A A A Frequencies -- 682.3443 684.9563 768.8420 Red. masses -- 3.3472 4.1930 2.8281 Frc consts -- 0.9182 1.1590 0.9850 IR Inten -- 45.5796 11.7076 4.4195 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 0.04 0.05 -0.05 0.03 0.05 0.02 -0.06 2 6 0.07 0.02 -0.09 0.02 0.08 0.13 0.05 -0.05 -0.12 3 6 -0.09 0.05 0.02 -0.07 0.06 -0.12 -0.03 0.02 0.23 4 6 -0.02 0.19 0.03 0.03 0.21 -0.01 0.00 0.05 -0.09 5 6 -0.02 0.09 -0.02 0.05 0.04 -0.00 -0.01 -0.02 0.07 6 6 0.08 -0.02 0.13 0.05 -0.01 -0.15 0.01 -0.01 -0.14 7 6 -0.02 -0.17 -0.04 -0.13 -0.15 0.02 0.00 0.01 0.02 8 6 -0.03 -0.06 -0.06 -0.13 -0.07 0.06 0.02 0.00 -0.14 9 6 0.01 -0.08 0.02 0.03 -0.08 0.01 0.00 -0.03 0.05 10 6 -0.00 -0.03 0.03 0.07 -0.08 -0.06 -0.00 0.03 0.05 11 1 -0.19 0.18 0.05 0.12 -0.13 -0.06 -0.22 0.12 0.06 12 1 0.04 -0.07 -0.27 0.06 -0.08 0.02 0.06 0.03 -0.17 13 1 0.08 -0.08 -0.02 0.01 -0.09 0.04 0.13 0.03 -0.13 14 1 -0.09 -0.08 0.02 0.15 -0.09 0.00 -0.20 -0.13 0.02 15 1 -0.05 -0.16 -0.23 -0.25 -0.11 0.23 -0.07 0.03 0.51 16 1 0.42 0.13 0.01 -0.35 -0.01 -0.02 -0.16 0.04 -0.09 17 7 -0.03 -0.00 -0.17 0.08 0.01 0.18 0.06 0.02 0.07 18 8 -0.01 -0.03 0.07 -0.02 -0.03 -0.06 -0.03 -0.03 -0.02 19 8 -0.01 0.03 0.06 -0.04 -0.01 -0.05 -0.03 0.02 -0.02 20 1 -0.11 -0.02 -0.45 -0.12 -0.08 0.41 -0.07 -0.07 0.21 21 1 0.03 0.19 -0.19 0.01 0.20 0.30 -0.03 0.07 -0.19 22 8 -0.02 0.04 0.02 0.02 0.10 -0.03 -0.02 -0.04 0.03 23 1 0.14 -0.16 0.03 0.03 -0.01 -0.01 0.18 -0.09 0.23 24 1 0.05 0.06 0.06 0.16 -0.20 -0.00 -0.36 0.15 -0.01 22 23 24 A A A Frequencies -- 783.3060 817.9139 837.3745 Red. masses -- 4.1742 1.6279 5.3646 Frc consts -- 1.5090 0.6416 2.2163 IR Inten -- 55.5586 44.0041 175.8274 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.02 0.02 -0.01 0.04 -0.04 0.03 2 6 0.04 0.01 0.00 0.02 -0.01 -0.03 0.02 0.03 -0.02 3 6 -0.05 -0.11 0.01 -0.01 -0.01 0.06 -0.09 -0.07 0.01 4 6 -0.07 -0.11 -0.03 0.02 0.04 -0.04 -0.08 -0.04 -0.01 5 6 -0.10 0.13 -0.05 0.01 0.05 -0.10 -0.09 0.07 0.12 6 6 0.21 0.05 -0.03 -0.00 0.01 0.03 0.30 0.04 -0.12 7 6 0.07 -0.03 0.05 -0.02 0.01 0.07 0.07 -0.07 0.01 8 6 0.02 -0.07 0.02 -0.00 -0.02 -0.05 0.03 -0.08 0.01 9 6 -0.06 0.12 -0.07 -0.01 -0.03 -0.01 -0.02 0.09 -0.07 10 6 -0.08 0.05 0.00 -0.01 0.01 0.02 -0.08 0.03 0.01 11 1 0.15 -0.10 -0.01 -0.04 0.04 0.02 0.13 -0.03 0.01 12 1 -0.26 -0.03 0.25 0.01 0.02 -0.04 -0.26 -0.08 0.16 13 1 -0.04 0.02 0.08 0.03 -0.08 0.05 -0.00 0.01 0.06 14 1 0.02 0.24 -0.04 -0.05 0.07 0.02 0.08 0.19 -0.04 15 1 -0.04 0.01 -0.27 0.05 -0.00 -0.42 -0.10 -0.01 0.30 16 1 0.34 -0.25 -0.05 0.03 -0.41 0.05 -0.11 0.13 0.01 17 7 0.18 0.03 0.01 -0.08 -0.02 -0.01 -0.25 -0.04 0.11 18 8 -0.07 -0.16 0.02 0.03 0.06 -0.01 0.03 0.20 -0.03 19 8 -0.12 0.13 0.02 0.04 -0.07 0.00 0.11 -0.15 -0.03 20 1 -0.22 0.05 0.33 -0.09 0.01 0.62 -0.13 0.01 -0.32 21 1 0.08 -0.19 0.18 0.01 0.01 0.40 0.14 -0.10 -0.40 22 8 0.01 0.01 0.00 -0.00 -0.01 0.01 0.01 0.03 0.01 23 1 0.08 -0.12 0.03 0.05 -0.03 0.05 0.06 -0.17 -0.06 24 1 -0.02 -0.04 0.00 -0.09 0.07 0.00 0.09 -0.02 0.03 25 26 27 A A A Frequencies -- 857.7998 899.0718 908.2690 Red. masses -- 1.6730 2.9533 2.2147 Frc consts -- 0.7253 1.4065 1.0765 IR Inten -- 8.1200 26.2260 57.9982 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.11 -0.13 -0.18 -0.01 0.01 0.03 -0.02 2 6 0.02 -0.01 0.11 0.02 0.03 -0.03 0.10 -0.07 0.03 3 6 0.00 -0.02 -0.06 0.00 -0.01 0.03 0.07 0.03 -0.01 4 6 -0.01 -0.01 -0.00 0.04 -0.01 -0.01 -0.01 0.11 0.01 5 6 -0.02 0.04 -0.03 -0.00 0.11 -0.00 -0.03 0.01 0.02 6 6 0.01 0.00 0.06 -0.15 -0.02 -0.02 -0.07 -0.03 -0.02 7 6 0.02 -0.04 -0.05 0.02 -0.11 0.01 0.03 0.01 0.01 8 6 0.01 -0.00 -0.01 0.04 -0.01 -0.01 0.02 -0.03 0.02 9 6 0.01 0.05 0.11 0.19 0.13 -0.01 0.00 -0.12 -0.05 10 6 -0.02 0.05 -0.01 -0.08 0.03 0.09 -0.12 0.15 -0.00 11 1 -0.14 -0.30 -0.05 -0.05 0.11 0.10 0.29 -0.20 -0.04 12 1 -0.02 0.10 0.18 -0.10 -0.00 0.04 -0.12 0.30 0.52 13 1 0.15 0.25 -0.32 0.34 0.18 -0.19 0.10 -0.32 0.20 14 1 -0.18 -0.37 -0.01 0.16 -0.06 -0.06 0.28 0.14 0.02 15 1 -0.02 -0.03 0.18 0.12 -0.16 0.09 0.10 -0.02 -0.06 16 1 0.02 0.03 0.05 -0.16 -0.02 -0.02 -0.06 -0.04 -0.02 17 7 -0.03 -0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.00 18 8 0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 8 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 20 1 -0.04 0.03 0.01 0.12 0.24 0.11 -0.06 -0.02 -0.12 21 1 0.00 -0.03 0.19 0.14 -0.06 0.07 -0.09 0.16 -0.15 22 8 -0.00 -0.02 -0.02 -0.01 0.05 0.00 -0.04 -0.06 -0.01 23 1 0.16 0.04 0.31 -0.16 -0.44 -0.36 0.08 -0.17 -0.00 24 1 -0.32 -0.32 -0.14 0.17 -0.03 -0.01 -0.04 -0.11 -0.04 28 29 30 A A A Frequencies -- 941.3536 950.4338 1031.5730 Red. masses -- 2.4287 1.6704 1.4608 Frc consts -- 1.2680 0.8890 0.9159 IR Inten -- 37.6302 15.3994 9.1343 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.02 0.02 0.04 0.04 -0.04 -0.00 -0.03 2 6 -0.02 -0.01 0.02 0.00 -0.01 -0.05 0.04 -0.02 0.02 3 6 0.02 -0.02 -0.02 0.00 -0.00 0.04 0.06 0.02 0.02 4 6 0.03 -0.00 0.03 0.01 -0.00 -0.05 -0.01 -0.03 -0.11 5 6 -0.04 0.17 0.06 -0.01 0.05 -0.06 -0.03 0.02 0.06 6 6 -0.13 -0.06 -0.08 -0.03 -0.02 0.08 0.02 0.02 -0.03 7 6 0.08 -0.14 0.07 0.06 -0.06 -0.13 -0.02 -0.06 0.05 8 6 0.05 0.02 -0.01 0.02 0.00 0.07 -0.01 0.03 -0.00 9 6 -0.10 -0.00 -0.00 -0.05 -0.02 -0.04 -0.02 -0.01 -0.01 10 6 0.02 -0.06 -0.04 -0.01 -0.01 -0.03 0.04 0.01 0.02 11 1 -0.07 -0.05 -0.05 0.16 0.06 -0.02 -0.00 0.08 0.03 12 1 0.01 -0.08 -0.10 -0.08 -0.06 0.03 0.17 0.11 -0.04 13 1 -0.24 0.02 0.05 -0.21 -0.05 0.11 -0.06 -0.03 0.04 14 1 -0.16 0.05 0.01 0.16 0.07 -0.01 -0.07 0.05 0.01 15 1 0.40 -0.27 -0.16 -0.00 -0.04 0.70 0.07 -0.09 -0.22 16 1 -0.13 -0.22 -0.06 -0.12 0.18 0.08 0.10 0.36 -0.07 17 7 0.02 0.01 0.02 -0.01 -0.00 -0.04 0.00 -0.00 0.03 18 8 -0.01 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 -0.00 19 8 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 20 1 0.15 0.34 -0.11 -0.04 0.04 0.21 0.06 0.07 -0.42 21 1 0.30 -0.09 -0.25 -0.01 -0.03 0.42 -0.22 -0.01 0.67 22 8 0.01 -0.02 -0.00 -0.00 -0.01 0.01 -0.02 -0.01 -0.01 23 1 0.03 0.29 0.16 -0.00 0.04 -0.03 -0.03 -0.04 -0.03 24 1 -0.06 0.06 0.02 0.05 0.19 0.07 -0.04 0.04 -0.02 31 32 33 A A A Frequencies -- 1039.6404 1072.3985 1085.2398 Red. masses -- 2.2377 1.9845 1.5205 Frc consts -- 1.4250 1.3447 1.0551 IR Inten -- 1.5492 1.8372 9.9804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 -0.05 -0.01 0.09 -0.02 0.02 -0.04 0.05 2 6 0.10 -0.03 0.03 0.04 -0.03 0.06 -0.03 0.01 -0.06 3 6 0.12 0.03 0.00 0.12 0.04 -0.01 -0.05 0.01 0.02 4 6 -0.02 -0.05 0.06 -0.03 -0.02 0.04 -0.01 -0.03 0.03 5 6 -0.05 0.07 -0.05 -0.03 0.00 -0.08 0.02 -0.02 -0.08 6 6 0.07 0.01 0.01 0.03 0.06 0.00 -0.01 0.03 -0.00 7 6 -0.05 -0.08 -0.04 -0.04 -0.07 0.04 0.03 -0.03 0.08 8 6 -0.05 0.07 0.01 0.01 0.00 0.02 0.02 0.00 -0.05 9 6 -0.08 -0.02 0.02 0.09 0.03 -0.07 -0.04 -0.02 0.06 10 6 0.13 0.05 0.01 -0.08 -0.11 0.04 0.02 0.06 -0.05 11 1 0.11 0.21 0.03 -0.25 -0.01 0.04 0.13 -0.11 -0.07 12 1 0.48 0.33 -0.04 -0.16 -0.23 -0.17 0.03 0.12 0.16 13 1 -0.22 0.02 0.05 0.18 -0.06 0.02 -0.08 0.05 -0.04 14 1 -0.17 0.03 0.04 0.11 0.11 -0.04 -0.09 -0.10 0.03 15 1 -0.12 -0.05 0.16 -0.06 -0.06 -0.09 0.24 -0.11 -0.14 16 1 0.01 -0.18 0.04 -0.14 0.52 0.01 -0.13 0.74 -0.02 17 7 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 19 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 20 1 -0.12 0.03 0.28 -0.12 -0.05 0.25 -0.05 -0.06 0.26 21 1 0.01 -0.02 -0.43 -0.21 0.07 -0.26 0.03 -0.04 -0.12 22 8 -0.03 -0.01 -0.01 -0.02 -0.03 -0.01 0.01 0.01 0.01 23 1 -0.12 -0.13 -0.15 -0.00 0.18 0.11 -0.02 0.00 -0.06 24 1 0.02 -0.02 -0.05 -0.18 0.32 0.03 0.17 -0.25 -0.00 34 35 36 A A A Frequencies -- 1087.4739 1115.4273 1151.9475 Red. masses -- 2.1060 1.3679 1.6719 Frc consts -- 1.4674 1.0028 1.3072 IR Inten -- 3.5455 130.2680 17.8603 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.13 0.00 0.00 -0.01 0.07 -0.04 -0.01 2 6 -0.05 0.03 0.09 0.01 0.00 0.02 -0.12 0.02 -0.04 3 6 -0.10 -0.03 -0.06 -0.02 -0.01 -0.01 0.03 0.09 0.01 4 6 0.01 0.01 0.02 0.01 0.00 0.02 -0.04 -0.07 -0.00 5 6 0.03 -0.02 -0.02 0.01 -0.00 -0.04 0.04 0.01 0.00 6 6 -0.03 -0.02 0.01 -0.07 -0.02 -0.02 0.02 0.04 0.00 7 6 0.06 0.04 0.02 0.01 0.01 -0.03 -0.01 -0.07 -0.02 8 6 0.01 -0.02 0.07 0.00 0.01 0.02 -0.01 0.04 0.02 9 6 -0.04 -0.01 -0.11 0.00 -0.00 -0.01 -0.00 -0.05 -0.04 10 6 0.05 0.04 0.13 -0.00 -0.00 0.01 -0.01 0.04 0.04 11 1 -0.10 0.29 0.16 0.00 0.04 0.02 -0.08 -0.06 0.02 12 1 0.17 0.05 -0.19 0.01 -0.01 -0.02 -0.07 -0.02 0.01 13 1 -0.01 -0.20 0.19 -0.03 -0.01 0.02 0.17 -0.18 0.06 14 1 -0.17 0.36 -0.00 0.04 0.02 -0.01 -0.07 0.12 0.01 15 1 0.22 -0.02 0.05 0.01 0.01 0.10 -0.10 -0.04 0.09 16 1 -0.24 0.27 0.05 0.88 0.18 -0.33 0.15 -0.16 -0.02 17 7 -0.00 -0.00 -0.02 0.04 0.01 0.08 0.00 0.00 0.01 18 8 0.01 -0.01 0.00 -0.04 0.06 -0.01 -0.00 -0.00 -0.00 19 8 0.00 0.02 0.00 -0.01 -0.07 -0.00 -0.00 -0.01 0.00 20 1 -0.02 -0.06 0.03 -0.05 -0.04 0.11 0.50 0.41 0.14 21 1 0.18 -0.05 -0.02 0.09 -0.02 -0.06 -0.45 0.09 -0.09 22 8 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 23 1 0.21 -0.32 0.13 0.02 -0.04 0.01 0.06 0.06 0.08 24 1 -0.29 -0.04 -0.10 -0.04 0.05 -0.00 0.02 -0.32 -0.05 37 38 39 A A A Frequencies -- 1173.7339 1185.4209 1209.9744 Red. masses -- 1.3616 2.2750 1.8630 Frc consts -- 1.1052 1.8836 1.6070 IR Inten -- 3.1414 18.0629 34.0481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.03 0.03 0.03 0.03 0.03 -0.09 -0.06 2 6 -0.00 0.00 0.06 0.00 -0.00 -0.02 -0.13 0.02 -0.00 3 6 -0.08 0.03 -0.03 -0.05 0.05 0.00 0.15 0.03 0.02 4 6 -0.03 -0.05 0.01 0.03 -0.10 -0.00 0.05 -0.01 0.00 5 6 0.04 -0.01 0.00 -0.03 0.03 0.00 -0.06 0.04 0.00 6 6 0.02 0.02 0.00 0.07 -0.04 0.01 0.01 -0.02 -0.00 7 6 -0.01 -0.02 0.02 -0.05 0.02 -0.02 -0.04 -0.00 0.00 8 6 -0.01 0.06 -0.06 -0.12 0.21 -0.01 -0.01 0.01 -0.03 9 6 0.01 -0.03 0.06 0.09 -0.10 -0.03 -0.06 -0.03 0.05 10 6 -0.02 -0.00 -0.02 -0.06 -0.03 0.01 0.04 0.06 0.02 11 1 0.30 0.21 0.02 -0.21 -0.21 -0.02 0.34 0.29 0.06 12 1 -0.07 -0.03 0.03 0.13 0.14 0.04 -0.44 -0.37 -0.05 13 1 -0.26 0.12 -0.03 0.28 -0.20 0.02 0.23 -0.10 -0.03 14 1 0.43 -0.26 -0.01 0.14 0.05 0.00 0.22 -0.15 0.02 15 1 0.06 -0.04 -0.07 0.33 -0.13 0.11 0.05 -0.03 -0.04 16 1 -0.01 -0.03 0.02 0.02 -0.03 0.02 0.01 -0.00 -0.01 17 7 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 18 8 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 19 8 -0.00 0.00 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 20 1 0.26 0.18 0.04 -0.17 -0.09 -0.03 -0.34 -0.20 -0.09 21 1 -0.07 -0.03 -0.06 0.55 -0.32 0.09 0.20 -0.07 0.03 22 8 -0.00 -0.02 -0.01 -0.00 -0.01 0.00 0.02 0.02 -0.00 23 1 0.14 -0.33 -0.02 0.03 0.02 0.02 -0.01 0.15 0.06 24 1 -0.18 0.45 0.06 0.06 -0.14 0.00 -0.11 0.03 -0.03 40 41 42 A A A Frequencies -- 1246.3301 1292.8242 1298.8664 Red. masses -- 1.5002 1.4104 1.2675 Frc consts -- 1.3730 1.3889 1.2598 IR Inten -- 32.3494 9.4038 3.2276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.02 -0.03 -0.03 -0.05 -0.00 0.03 -0.02 2 6 0.12 -0.02 0.02 0.11 -0.02 -0.01 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.01 -0.07 0.06 -0.00 0.02 -0.08 0.01 4 6 -0.03 0.01 -0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.00 5 6 0.03 0.00 -0.00 -0.00 -0.03 -0.01 0.02 0.01 0.01 6 6 0.03 0.00 0.01 -0.00 -0.03 -0.00 0.00 0.06 0.00 7 6 0.04 0.05 -0.01 0.03 -0.01 0.01 -0.02 0.01 -0.01 8 6 -0.09 -0.01 0.00 0.04 0.01 -0.01 -0.04 -0.01 -0.03 9 6 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 -0.00 0.02 -0.02 10 6 0.04 0.01 -0.03 -0.01 0.01 0.07 -0.01 -0.03 0.08 11 1 0.13 0.08 -0.02 0.04 0.20 0.10 -0.11 0.10 0.10 12 1 -0.20 -0.20 -0.04 -0.10 -0.10 -0.03 0.11 0.04 -0.05 13 1 0.49 -0.16 -0.06 -0.16 0.01 0.04 -0.30 0.10 0.03 14 1 -0.12 0.01 0.03 0.29 -0.06 -0.03 0.50 -0.13 -0.06 15 1 0.52 -0.13 0.12 -0.38 0.15 -0.10 0.42 -0.16 0.09 16 1 0.04 -0.01 0.01 -0.05 0.08 0.00 0.04 -0.10 0.00 17 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 19 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 0.18 0.13 0.05 0.17 0.13 0.04 -0.14 -0.13 -0.03 21 1 -0.23 0.09 -0.04 0.27 -0.13 0.04 -0.29 0.14 -0.04 22 8 -0.01 0.01 -0.00 -0.02 0.01 -0.00 0.01 0.01 0.00 23 1 -0.16 0.31 0.01 -0.17 0.56 0.12 -0.01 0.12 0.05 24 1 0.01 0.16 0.01 0.03 -0.29 -0.09 0.05 -0.40 -0.09 43 44 45 A A A Frequencies -- 1348.0691 1371.4267 1381.1341 Red. masses -- 3.0138 1.3904 5.0007 Frc consts -- 3.2269 1.5408 5.6202 IR Inten -- 14.9599 6.2746 247.3012 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.01 -0.05 0.15 0.00 -0.01 0.05 0.01 2 6 0.04 -0.00 0.01 0.04 -0.00 -0.01 -0.01 0.01 -0.01 3 6 -0.07 0.05 -0.01 -0.02 -0.01 -0.00 -0.02 0.01 -0.00 4 6 0.00 -0.04 -0.00 -0.01 -0.00 -0.00 0.00 -0.05 0.00 5 6 0.06 -0.09 0.02 0.01 -0.00 0.00 0.04 0.04 0.02 6 6 -0.08 0.34 -0.01 -0.00 0.01 -0.00 0.05 -0.04 -0.00 7 6 0.02 -0.13 -0.00 -0.01 -0.01 -0.00 0.06 0.02 0.02 8 6 0.06 0.04 0.03 0.01 0.03 0.01 -0.05 0.03 -0.01 9 6 0.03 -0.04 -0.00 0.06 -0.03 0.02 -0.07 0.02 0.01 10 6 -0.02 0.03 -0.01 0.02 -0.02 -0.00 0.02 -0.04 0.00 11 1 0.11 0.03 -0.01 0.30 0.29 0.05 -0.03 0.00 0.00 12 1 -0.08 0.00 0.05 -0.33 -0.35 -0.09 0.11 0.02 -0.06 13 1 -0.07 -0.01 0.02 -0.06 0.00 0.03 0.35 -0.10 -0.06 14 1 -0.28 0.11 0.04 -0.33 0.02 0.04 0.30 -0.07 -0.02 15 1 0.07 -0.17 0.08 -0.01 -0.01 0.01 -0.16 0.12 -0.10 16 1 -0.01 -0.41 0.03 0.00 -0.01 -0.00 -0.50 -0.05 0.16 17 7 0.03 0.01 -0.02 -0.00 0.00 0.00 0.28 0.05 -0.16 18 8 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.17 0.21 0.06 19 8 -0.03 -0.05 0.02 0.00 0.00 -0.00 -0.09 -0.25 0.06 20 1 -0.34 -0.46 -0.16 -0.00 -0.01 0.00 -0.11 -0.11 -0.07 21 1 0.11 -0.10 0.03 0.01 -0.01 0.00 -0.18 0.02 -0.02 22 8 -0.01 0.00 -0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 23 1 -0.07 0.26 0.05 0.08 -0.37 -0.12 0.06 -0.22 -0.03 24 1 -0.04 0.17 0.03 0.06 -0.51 -0.13 0.05 -0.12 -0.02 46 47 48 A A A Frequencies -- 1384.0007 1396.6668 1449.8023 Red. masses -- 1.9219 1.4342 2.1990 Frc consts -- 2.1689 1.6483 2.7233 IR Inten -- 6.1018 5.8536 69.2567 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.02 0.05 0.01 -0.01 -0.02 0.00 -0.00 2 6 -0.01 0.00 0.00 -0.03 -0.00 -0.01 0.01 0.02 0.00 3 6 -0.00 -0.08 -0.00 0.01 -0.00 0.00 -0.08 -0.12 -0.01 4 6 0.00 -0.01 0.00 0.01 0.00 -0.00 0.02 -0.04 0.00 5 6 0.03 0.07 0.01 -0.01 -0.00 -0.00 0.10 0.11 0.02 6 6 0.03 -0.10 0.00 -0.01 -0.00 -0.00 -0.05 -0.05 -0.01 7 6 -0.05 0.04 -0.01 0.01 0.00 0.00 0.01 -0.04 0.01 8 6 -0.02 0.05 0.00 -0.01 -0.02 0.01 0.10 0.17 0.01 9 6 0.16 -0.07 -0.00 0.00 0.04 0.02 -0.07 -0.04 0.01 10 6 -0.06 0.05 0.00 -0.13 -0.12 -0.02 0.01 0.00 -0.00 11 1 0.17 0.07 0.02 0.54 0.47 0.07 0.01 -0.03 -0.01 12 1 -0.15 -0.01 0.07 0.40 0.36 0.05 0.00 -0.02 -0.03 13 1 -0.55 0.16 0.07 0.29 -0.02 -0.06 0.33 -0.06 -0.19 14 1 -0.48 0.12 0.05 -0.13 0.00 0.01 0.19 0.17 0.06 15 1 0.07 -0.01 -0.00 -0.03 0.02 0.00 -0.42 0.11 -0.10 16 1 -0.08 0.06 0.02 0.01 0.01 -0.01 0.01 0.04 -0.03 17 7 0.04 0.01 -0.02 -0.01 -0.00 0.00 -0.05 -0.01 0.02 18 8 -0.03 0.03 0.01 0.00 -0.01 -0.00 0.02 -0.03 -0.01 19 8 -0.01 -0.03 0.01 0.00 0.01 -0.00 0.02 0.04 -0.01 20 1 -0.07 -0.02 0.01 0.00 0.01 0.00 -0.34 -0.28 -0.05 21 1 -0.26 0.10 -0.05 -0.01 0.01 0.00 -0.47 0.15 -0.07 22 8 0.01 0.02 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 23 1 -0.09 0.36 0.07 0.02 0.18 0.06 0.02 -0.02 0.09 24 1 -0.09 0.15 0.02 -0.03 -0.10 -0.02 0.10 0.03 -0.00 49 50 51 A A A Frequencies -- 1475.6325 1486.2231 1503.6177 Red. masses -- 1.1012 3.1733 1.2307 Frc consts -- 1.4127 4.1298 1.6394 IR Inten -- 21.7419 67.3593 55.1864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 -0.05 -0.02 0.01 -0.02 0.01 0.01 0.01 2 6 -0.02 -0.00 -0.01 0.02 0.01 0.00 0.00 -0.00 0.00 3 6 0.02 -0.01 0.01 -0.09 0.21 -0.01 -0.00 0.03 -0.00 4 6 -0.02 0.02 -0.00 0.21 -0.16 0.03 0.06 -0.01 0.01 5 6 -0.01 -0.02 -0.00 -0.03 0.09 0.01 -0.05 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.00 0.01 0.00 7 6 -0.01 0.00 -0.00 0.15 0.02 0.02 0.05 0.00 0.01 8 6 0.00 -0.00 0.00 -0.14 -0.11 -0.02 -0.06 -0.04 -0.00 9 6 0.01 -0.02 0.01 0.04 0.03 -0.02 -0.00 -0.07 0.03 10 6 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 11 1 0.02 0.03 0.00 -0.01 0.00 0.00 0.06 -0.05 0.00 12 1 -0.01 0.00 0.02 -0.01 -0.01 0.00 0.01 -0.02 -0.08 13 1 -0.03 0.08 -0.12 -0.15 -0.09 0.29 -0.07 0.36 -0.59 14 1 0.01 0.14 0.04 -0.15 -0.30 -0.09 0.17 0.62 0.19 15 1 0.04 -0.02 0.01 -0.12 0.14 -0.01 -0.01 0.03 -0.00 16 1 -0.00 -0.00 0.00 0.01 -0.04 -0.02 0.00 -0.01 0.00 17 7 0.01 0.00 -0.00 -0.03 -0.02 0.02 -0.00 -0.00 0.00 18 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 19 8 -0.00 -0.01 0.00 0.01 0.03 -0.01 0.00 0.00 -0.00 20 1 0.06 0.05 0.02 -0.36 -0.18 -0.08 -0.00 0.03 -0.01 21 1 0.08 -0.02 0.01 -0.47 0.12 -0.06 -0.04 0.03 0.00 22 8 0.00 -0.00 -0.00 -0.02 -0.03 -0.00 -0.00 -0.00 0.00 23 1 0.21 -0.10 0.66 0.08 -0.05 0.23 -0.04 0.01 -0.12 24 1 0.65 0.14 -0.04 0.23 0.04 -0.02 -0.12 -0.05 0.01 52 53 54 A A A Frequencies -- 1525.6380 1545.3670 1646.3933 Red. masses -- 1.1090 4.6981 6.1606 Frc consts -- 1.5208 6.6106 9.8387 IR Inten -- 5.1350 58.5796 89.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 2 6 -0.00 -0.00 -0.00 0.05 0.01 0.01 0.04 0.05 0.00 3 6 -0.01 0.03 -0.00 -0.03 0.25 -0.01 -0.16 0.02 -0.03 4 6 -0.01 -0.01 -0.00 -0.16 -0.12 -0.02 0.36 -0.02 0.05 5 6 0.02 0.01 0.00 0.23 0.14 0.04 -0.30 -0.10 -0.04 6 6 0.00 -0.01 0.00 0.01 -0.10 0.00 0.09 0.01 0.01 7 6 -0.02 0.01 -0.00 -0.24 0.08 -0.04 -0.29 0.02 -0.04 8 6 0.01 -0.02 0.00 0.18 -0.20 0.03 0.31 0.03 0.05 9 6 -0.00 -0.01 0.00 -0.04 0.03 0.01 -0.05 0.01 -0.00 10 6 0.04 -0.04 -0.05 -0.02 0.00 0.02 -0.01 0.00 -0.00 11 1 -0.47 0.52 0.03 0.21 -0.16 -0.00 0.04 -0.00 -0.00 12 1 -0.13 0.03 0.68 0.09 0.01 -0.26 0.01 0.02 -0.02 13 1 0.00 0.04 -0.08 -0.00 0.14 -0.19 0.14 -0.07 0.02 14 1 0.01 0.09 0.02 0.04 0.20 0.05 -0.00 -0.01 -0.00 15 1 0.04 -0.02 0.01 0.41 -0.19 0.07 0.34 -0.25 0.07 16 1 0.00 -0.00 -0.00 0.02 -0.06 0.00 -0.03 -0.01 0.01 17 7 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.05 -0.01 -0.01 18 8 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.02 0.01 19 8 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.02 0.00 20 1 -0.03 -0.03 -0.01 -0.23 -0.30 -0.03 0.14 0.34 0.03 21 1 -0.01 -0.02 -0.00 0.06 -0.24 -0.00 -0.32 0.29 -0.03 22 8 -0.00 -0.00 0.00 -0.02 -0.04 -0.00 -0.02 -0.04 -0.00 23 1 0.00 -0.00 -0.02 0.00 -0.01 -0.00 -0.02 0.05 0.00 24 1 -0.03 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.00 0.00 55 56 57 A A A Frequencies -- 1740.8272 1790.7862 2930.7668 Red. masses -- 14.2694 12.3062 1.0769 Frc consts -- 25.4782 23.2521 5.4498 IR Inten -- 230.0306 81.2564 58.1942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.08 0.00 0.00 0.00 -0.00 2 6 0.00 0.01 -0.00 0.10 0.78 -0.02 -0.00 0.00 -0.00 3 6 -0.01 0.02 -0.00 0.09 -0.07 0.02 -0.00 -0.00 0.00 4 6 0.03 -0.02 0.00 -0.04 0.04 -0.01 0.00 -0.00 0.00 5 6 -0.03 0.02 0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 6 6 0.01 -0.07 0.00 -0.01 0.01 -0.00 -0.02 -0.01 -0.08 7 6 0.01 0.03 -0.01 0.04 -0.01 0.01 -0.00 0.00 -0.00 8 6 -0.01 -0.02 0.00 -0.07 0.00 -0.01 0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.06 0.01 -0.00 0.00 0.00 12 1 0.00 0.00 -0.00 0.03 0.01 0.04 -0.00 0.00 -0.00 13 1 -0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 14 1 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 15 1 0.09 0.01 0.02 -0.04 0.03 -0.01 -0.01 -0.01 0.00 16 1 -0.01 0.06 -0.00 -0.01 0.00 0.00 0.29 0.08 0.95 17 7 -0.15 0.81 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 18 8 0.21 -0.32 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 19 8 -0.08 -0.36 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.08 -0.00 -0.02 0.04 0.01 0.00 -0.01 0.00 0.00 21 1 -0.05 0.02 -0.01 0.10 0.00 0.02 0.00 0.00 -0.00 22 8 -0.00 -0.01 -0.00 -0.13 -0.51 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.06 0.21 0.00 0.00 -0.00 -0.00 24 1 0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 3025.2812 3038.8957 3067.0058 Red. masses -- 1.0714 1.0700 1.0670 Frc consts -- 5.7772 5.8218 5.9137 IR Inten -- 2.7679 0.9491 15.5203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.07 0.00 -0.00 0.00 -0.01 -0.00 -0.01 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 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 -0.00 0.01 0.04 -0.06 0.00 0.01 -0.00 10 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.02 -0.01 -0.07 11 1 0.00 0.02 -0.14 0.00 0.02 -0.18 -0.02 -0.13 0.88 12 1 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.22 0.27 -0.09 13 1 -0.00 -0.00 -0.00 -0.08 -0.20 -0.15 -0.05 -0.13 -0.09 14 1 -0.00 -0.01 0.04 0.02 -0.23 0.91 0.00 -0.03 0.14 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 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 1 -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 1 0.18 0.06 -0.07 -0.02 -0.01 0.01 0.08 0.02 -0.03 24 1 0.05 -0.17 0.95 -0.00 0.01 -0.06 0.00 -0.02 0.10 61 62 63 A A A Frequencies -- 3111.3416 3129.2861 3130.7217 Red. masses -- 1.0946 1.0971 1.0937 Frc consts -- 6.2433 6.3295 6.3160 IR Inten -- 4.5943 4.2443 0.6673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.07 -0.03 0.04 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.02 -0.06 -0.06 0.00 -0.00 0.01 0.00 0.00 0.00 10 6 0.00 -0.00 -0.01 0.05 -0.06 0.04 0.01 -0.02 0.02 11 1 -0.00 -0.01 0.10 0.01 0.04 -0.31 0.01 0.02 -0.16 12 1 -0.05 0.06 -0.02 -0.57 0.67 -0.19 -0.16 0.18 -0.05 13 1 0.29 0.77 0.48 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 14 1 -0.00 -0.08 0.26 0.00 0.02 -0.06 0.00 0.01 -0.02 15 1 -0.00 -0.01 -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 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -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 1 0.02 0.01 -0.01 -0.27 -0.09 0.08 0.85 0.28 -0.27 24 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.03 -0.20 64 65 66 A A A Frequencies -- 3224.4104 3233.1453 3243.7580 Red. masses -- 1.0917 1.0893 1.0966 Frc consts -- 6.6871 6.7087 6.7984 IR Inten -- 12.4688 14.6154 16.1488 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 -0.03 -0.07 -0.00 -0.02 -0.05 -0.00 5 6 0.00 -0.00 0.00 -0.03 0.04 -0.00 0.05 -0.05 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.03 -0.08 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.36 0.93 0.01 -0.00 -0.00 -0.00 -0.01 -0.03 0.00 16 1 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 17 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.02 0.02 -0.00 0.37 -0.43 0.03 -0.54 0.62 -0.04 21 1 0.01 0.02 0.00 0.30 0.76 0.06 0.21 0.52 0.04 22 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 -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 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 192.06607 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1190.921137 4290.086882 5314.353830 X 0.999691 -0.024225 0.005486 Y 0.024232 0.999706 -0.001124 Z -0.005457 0.001257 0.999984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07273 0.02019 0.01630 Rotational constants (GHZ): 1.51542 0.42068 0.33960 Zero-point vibrational energy 491976.7 (Joules/Mol) 117.58524 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.18 74.14 83.61 178.21 246.74 (Kelvin) 283.26 384.83 406.64 459.67 544.08 596.89 629.10 653.93 721.08 767.74 804.47 819.10 855.14 981.74 985.50 1106.19 1127.00 1176.80 1204.80 1234.18 1293.56 1306.80 1354.40 1367.46 1484.20 1495.81 1542.94 1561.42 1564.63 1604.85 1657.40 1688.74 1705.56 1740.88 1793.19 1860.09 1868.78 1939.57 1973.18 1987.14 1991.27 2009.49 2085.94 2123.11 2138.34 2163.37 2195.05 2223.44 2368.79 2504.66 2576.54 4216.72 4352.70 4372.29 4412.74 4476.53 4502.34 4504.41 4639.21 4651.77 4667.04 Zero-point correction= 0.187384 (Hartree/Particle) Thermal correction to Energy= 0.199171 Thermal correction to Enthalpy= 0.200116 Thermal correction to Gibbs Free Energy= 0.148089 Sum of electronic and zero-point Energies= -666.909081 Sum of electronic and thermal Energies= -666.897294 Sum of electronic and thermal Enthalpies= -666.896350 Sum of electronic and thermal Free Energies= -666.948376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.982 45.067 109.499 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.663 Rotational 0.889 2.981 31.674 Vibrational 123.205 39.105 36.162 Vibration 1 0.594 1.982 5.492 Vibration 2 0.596 1.977 4.758 Vibration 3 0.596 1.974 4.520 Vibration 4 0.610 1.929 3.039 Vibration 5 0.626 1.878 2.419 Vibration 6 0.636 1.844 2.162 Vibration 7 0.673 1.733 1.613 Vibration 8 0.682 1.706 1.518 Vibration 9 0.705 1.636 1.313 Vibration 10 0.748 1.517 1.047 Vibration 11 0.778 1.438 0.910 Vibration 12 0.798 1.389 0.835 Vibration 13 0.813 1.351 0.782 Vibration 14 0.857 1.247 0.655 Vibration 15 0.889 1.176 0.579 Vibration 16 0.915 1.120 0.526 Vibration 17 0.925 1.098 0.506 Vibration 18 0.952 1.044 0.459 Q Log10(Q) Ln(Q) Total Bot 0.765269D-68 -68.116186 -156.843314 Total V=0 0.118686D+19 18.074401 41.617846 Vib (Bot) 0.392138D-82 -82.406561 -189.748119 Vib (Bot) 1 0.581811D+01 0.764782 1.760976 Vib (Bot) 2 0.401130D+01 0.603286 1.389116 Vib (Bot) 3 0.355434D+01 0.550759 1.268169 Vib (Bot) 4 0.164834D+01 0.217047 0.499769 Vib (Bot) 5 0.117458D+01 0.069881 0.160907 Vib (Bot) 6 0.101400D+01 0.006037 0.013901 Vib (Bot) 7 0.723482D+00 -0.140572 -0.323679 Vib (Bot) 8 0.679312D+00 -0.167931 -0.386675 Vib (Bot) 9 0.588567D+00 -0.230204 -0.530065 Vib (Bot) 10 0.478737D+00 -0.319903 -0.736605 Vib (Bot) 11 0.424906D+00 -0.371707 -0.855887 Vib (Bot) 12 0.396228D+00 -0.402054 -0.925765 Vib (Bot) 13 0.375925D+00 -0.424898 -0.978365 Vib (Bot) 14 0.327594D+00 -0.484664 -1.115980 Vib (Bot) 15 0.298706D+00 -0.524756 -1.208295 Vib (Bot) 16 0.278204D+00 -0.555636 -1.279399 Vib (Bot) 17 0.270524D+00 -0.567794 -1.307393 Vib (Bot) 18 0.252690D+00 -0.597412 -1.375593 Vib (V=0) 0.608171D+04 3.784026 8.713041 Vib (V=0) 1 0.633956D+01 0.802059 1.846809 Vib (V=0) 2 0.454235D+01 0.657280 1.513444 Vib (V=0) 3 0.408933D+01 0.611653 1.408382 Vib (V=0) 4 0.222251D+01 0.346843 0.798635 Vib (V=0) 5 0.177657D+01 0.249582 0.574684 Vib (V=0) 6 0.163057D+01 0.212340 0.488931 Vib (V=0) 7 0.137945D+01 0.139705 0.321683 Vib (V=0) 8 0.134348D+01 0.128232 0.295266 Vib (V=0) 9 0.127228D+01 0.104581 0.240808 Vib (V=0) 10 0.119223D+01 0.076362 0.175829 Vib (V=0) 11 0.115616D+01 0.063018 0.145104 Vib (V=0) 12 0.113796D+01 0.056128 0.129240 Vib (V=0) 13 0.112556D+01 0.051367 0.118277 Vib (V=0) 14 0.109776D+01 0.040508 0.093272 Vib (V=0) 15 0.108243D+01 0.034400 0.079209 Vib (V=0) 16 0.107219D+01 0.030270 0.069700 Vib (V=0) 17 0.106849D+01 0.028771 0.066249 Vib (V=0) 18 0.106023D+01 0.025398 0.058481 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104624D+09 8.019630 18.465880 Rotational 0.186529D+07 6.270745 14.438925 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006791 -0.000004118 -0.000004132 2 6 0.000019099 0.000003044 -0.000004131 3 6 -0.000036097 -0.000006850 -0.000003895 4 6 0.000009243 0.000002332 0.000023427 5 6 -0.000035954 0.000003644 -0.000011448 6 6 0.000029838 -0.000037777 0.000017007 7 6 -0.000014090 0.000019954 0.000002927 8 6 0.000030118 -0.000007555 -0.000017028 9 6 -0.000011427 0.000001336 -0.000006126 10 6 -0.000001034 0.000004823 0.000005822 11 1 -0.000000381 0.000000379 -0.000000598 12 1 0.000000613 0.000000992 0.000001725 13 1 -0.000001478 -0.000000676 0.000000317 14 1 0.000003435 0.000000248 -0.000001048 15 1 0.000000276 -0.000003617 -0.000000846 16 1 0.000003638 0.000021500 -0.000003645 17 7 0.000002516 -0.000006400 -0.000038034 18 8 -0.000004167 0.000009232 0.000034713 19 8 0.000003109 0.000000377 0.000001296 20 1 0.000004323 -0.000000054 -0.000003174 21 1 0.000000416 -0.000000073 -0.000003651 22 8 -0.000005136 -0.000002460 0.000007442 23 1 -0.000000542 0.000001214 0.000001209 24 1 -0.000003109 0.000000508 0.000001872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038034 RMS 0.000012958 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036005 RMS 0.000005521 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00117 0.00366 0.00424 0.00544 Eigenvalues --- 0.01021 0.01374 0.01773 0.01909 0.01994 Eigenvalues --- 0.02310 0.02422 0.02897 0.03045 0.03624 Eigenvalues --- 0.04085 0.04200 0.04241 0.04503 0.04791 Eigenvalues --- 0.05477 0.06440 0.07419 0.07647 0.08044 Eigenvalues --- 0.08458 0.09300 0.10563 0.11130 0.11493 Eigenvalues --- 0.12085 0.12905 0.16268 0.16695 0.18161 Eigenvalues --- 0.18546 0.18922 0.19064 0.20324 0.21963 Eigenvalues --- 0.24977 0.25702 0.26667 0.26777 0.28134 Eigenvalues --- 0.29234 0.29793 0.31117 0.32704 0.33011 Eigenvalues --- 0.33467 0.33633 0.34332 0.34654 0.34774 Eigenvalues --- 0.35809 0.36389 0.36948 0.37172 0.37453 Eigenvalues --- 0.39819 0.44912 0.53715 0.66818 0.84070 Eigenvalues --- 0.86051 Angle between quadratic step and forces= 78.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051584 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85122 -0.00000 0.00000 -0.00003 -0.00003 2.85120 R2 2.90291 -0.00000 0.00000 -0.00002 -0.00002 2.90289 R3 2.06668 -0.00000 0.00000 -0.00001 -0.00001 2.06668 R4 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 R5 2.89550 -0.00001 0.00000 -0.00008 -0.00008 2.89542 R6 2.29464 0.00001 0.00000 0.00002 0.00002 2.29466 R7 2.67980 0.00001 0.00000 0.00005 0.00005 2.67984 R8 2.69940 0.00002 0.00000 0.00007 0.00007 2.69947 R9 2.58184 -0.00001 0.00000 -0.00005 -0.00005 2.58179 R10 2.05079 -0.00000 0.00000 -0.00001 -0.00001 2.05078 R11 2.78192 0.00002 0.00000 0.00007 0.00007 2.78199 R12 2.05134 -0.00000 0.00000 -0.00001 -0.00001 2.05134 R13 2.78065 0.00001 0.00000 0.00004 0.00004 2.78068 R14 2.10239 -0.00002 0.00000 -0.00010 -0.00010 2.10229 R15 3.01053 0.00000 0.00000 0.00016 0.00016 3.01068 R16 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60055 R17 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 R18 2.86425 0.00000 0.00000 0.00002 0.00002 2.86427 R19 2.90168 -0.00001 0.00000 -0.00003 -0.00003 2.90165 R20 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 R21 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 R22 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 R23 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 R24 2.28845 0.00004 0.00000 0.00004 0.00004 2.28849 R25 2.28989 0.00000 0.00000 -0.00002 -0.00002 2.28988 A1 1.96177 0.00000 0.00000 -0.00009 -0.00009 1.96168 A2 1.88336 -0.00000 0.00000 0.00001 0.00001 1.88337 A3 1.86751 -0.00000 0.00000 0.00001 0.00001 1.86752 A4 1.96802 0.00000 0.00000 0.00001 0.00001 1.96803 A5 1.91858 0.00000 0.00000 0.00003 0.00003 1.91861 A6 1.85905 -0.00000 0.00000 0.00001 0.00001 1.85907 A7 2.05282 0.00000 0.00000 -0.00002 -0.00002 2.05280 A8 2.17796 0.00000 0.00000 0.00003 0.00003 2.17799 A9 2.05241 -0.00001 0.00000 -0.00002 -0.00002 2.05239 A10 2.03503 0.00000 0.00000 0.00001 0.00001 2.03504 A11 2.10194 -0.00000 0.00000 0.00001 0.00001 2.10194 A12 2.14606 -0.00000 0.00000 -0.00002 -0.00002 2.14605 A13 2.09936 0.00000 0.00000 0.00001 0.00001 2.09937 A14 2.05621 -0.00000 0.00000 -0.00004 -0.00004 2.05617 A15 2.12697 0.00000 0.00000 0.00003 0.00003 2.12699 A16 2.08321 0.00001 0.00000 0.00006 0.00006 2.08327 A17 2.13585 -0.00000 0.00000 -0.00001 -0.00001 2.13584 A18 2.06323 -0.00001 0.00000 -0.00005 -0.00005 2.06318 A19 2.05326 -0.00001 0.00000 -0.00009 -0.00009 2.05317 A20 1.84668 0.00001 0.00000 0.00030 0.00030 1.84698 A21 1.97440 0.00001 0.00000 -0.00005 -0.00005 1.97435 A22 1.85042 0.00000 0.00000 0.00017 0.00017 1.85059 A23 1.96785 -0.00000 0.00000 -0.00016 -0.00016 1.96769 A24 1.73114 -0.00001 0.00000 -0.00010 -0.00010 1.73104 A25 2.12109 0.00001 0.00000 0.00008 0.00008 2.12117 A26 2.04365 -0.00000 0.00000 -0.00003 -0.00003 2.04362 A27 2.11784 -0.00000 0.00000 -0.00005 -0.00005 2.11779 A28 2.05046 -0.00000 0.00000 -0.00003 -0.00003 2.05042 A29 2.10122 -0.00001 0.00000 0.00002 0.00002 2.10125 A30 2.13094 0.00001 0.00000 0.00001 0.00001 2.13094 A31 1.95589 0.00000 0.00000 0.00008 0.00008 1.95596 A32 1.91059 -0.00000 0.00000 -0.00004 -0.00004 1.91056 A33 1.88890 0.00000 0.00000 -0.00001 -0.00001 1.88889 A34 1.93724 0.00000 0.00000 -0.00006 -0.00006 1.93719 A35 1.91146 0.00000 0.00000 0.00005 0.00005 1.91151 A36 1.85649 -0.00000 0.00000 -0.00003 -0.00003 1.85646 A37 1.93526 0.00000 0.00000 0.00006 0.00006 1.93531 A38 1.92077 -0.00000 0.00000 -0.00003 -0.00003 1.92074 A39 1.91491 -0.00000 0.00000 0.00001 0.00001 1.91492 A40 1.91854 0.00000 0.00000 0.00000 0.00000 1.91855 A41 1.91129 -0.00000 0.00000 -0.00003 -0.00003 1.91126 A42 1.86164 0.00000 0.00000 -0.00001 -0.00001 1.86163 A43 2.01168 0.00000 0.00000 0.00002 0.00002 2.01170 A44 2.01373 0.00000 0.00000 -0.00002 -0.00002 2.01371 A45 2.25673 -0.00000 0.00000 0.00000 0.00000 2.25673 D1 0.51384 -0.00000 0.00000 0.00058 0.00058 0.51443 D2 -2.63137 -0.00000 0.00000 0.00060 0.00060 -2.63078 D3 2.69473 0.00000 0.00000 0.00055 0.00055 2.69528 D4 -0.45049 0.00000 0.00000 0.00057 0.00057 -0.44992 D5 -1.59388 -0.00000 0.00000 0.00058 0.00058 -1.59330 D6 1.54409 -0.00000 0.00000 0.00060 0.00060 1.54468 D7 -0.97636 -0.00000 0.00000 -0.00020 -0.00020 -0.97656 D8 1.15012 0.00000 0.00000 -0.00018 -0.00018 1.14994 D9 -3.08981 0.00000 0.00000 -0.00021 -0.00021 -3.09002 D10 -3.11001 -0.00000 0.00000 -0.00016 -0.00016 -3.11018 D11 -0.98354 0.00000 0.00000 -0.00014 -0.00014 -0.98368 D12 1.05972 0.00000 0.00000 -0.00017 -0.00017 1.05955 D13 1.10172 -0.00000 0.00000 -0.00021 -0.00021 1.10151 D14 -3.05498 -0.00000 0.00000 -0.00019 -0.00019 -3.05518 D15 -1.01173 -0.00000 0.00000 -0.00022 -0.00022 -1.01195 D16 3.08776 -0.00000 0.00000 -0.00055 -0.00055 3.08721 D17 -0.03534 -0.00000 0.00000 -0.00049 -0.00049 -0.03583 D18 -0.05048 -0.00000 0.00000 -0.00056 -0.00056 -0.05104 D19 3.10961 -0.00000 0.00000 -0.00050 -0.00050 3.10910 D20 -3.11553 0.00000 0.00000 0.00015 0.00015 -3.11537 D21 -0.01192 -0.00000 0.00000 0.00012 0.00012 -0.01180 D22 0.00706 -0.00000 0.00000 0.00010 0.00010 0.00716 D23 3.11066 -0.00000 0.00000 0.00007 0.00007 3.11073 D24 3.12768 -0.00000 0.00000 -0.00025 -0.00025 3.12743 D25 0.02146 0.00000 0.00000 -0.00007 -0.00007 0.02139 D26 0.00580 -0.00000 0.00000 -0.00019 -0.00019 0.00561 D27 -3.10042 0.00000 0.00000 -0.00001 -0.00001 -3.10043 D28 -0.09943 -0.00000 0.00000 0.00007 0.00007 -0.09937 D29 3.08853 -0.00000 0.00000 -0.00005 -0.00005 3.08848 D30 3.08172 -0.00000 0.00000 0.00010 0.00010 3.08182 D31 -0.01349 -0.00000 0.00000 -0.00002 -0.00002 -0.01352 D32 0.17429 0.00000 0.00000 -0.00015 -0.00015 0.17414 D33 -1.88816 -0.00000 0.00000 -0.00053 -0.00053 -1.88869 D34 2.51815 -0.00000 0.00000 -0.00055 -0.00055 2.51759 D35 -3.01175 0.00000 0.00000 -0.00003 -0.00003 -3.01178 D36 1.20899 -0.00000 0.00000 -0.00042 -0.00042 1.20857 D37 -0.66789 -0.00000 0.00000 -0.00043 -0.00043 -0.66833 D38 -0.16515 -0.00000 0.00000 0.00005 0.00005 -0.16509 D39 3.01323 -0.00000 0.00000 0.00009 0.00009 3.01332 D40 1.89531 0.00000 0.00000 0.00051 0.00051 1.89581 D41 -1.20950 0.00001 0.00000 0.00055 0.00055 -1.20896 D42 -2.51184 -0.00000 0.00000 0.00041 0.00041 -2.51143 D43 0.66654 0.00000 0.00000 0.00045 0.00045 0.66699 D44 0.39279 0.00001 0.00000 -0.00029 -0.00029 0.39250 D45 -2.79322 0.00000 0.00000 -0.00035 -0.00035 -2.79356 D46 2.77626 -0.00000 0.00000 -0.00064 -0.00064 2.77562 D47 -0.40975 -0.00000 0.00000 -0.00070 -0.00070 -0.41045 D48 -1.55606 -0.00000 0.00000 -0.00056 -0.00056 -1.55662 D49 1.54112 -0.00000 0.00000 -0.00062 -0.00062 1.54050 D50 0.07638 0.00000 0.00000 0.00012 0.00012 0.07650 D51 -3.10123 0.00000 0.00000 -0.00006 -0.00006 -3.10129 D52 -3.10356 0.00000 0.00000 0.00008 0.00008 -3.10348 D53 0.00202 -0.00000 0.00000 -0.00010 -0.00010 0.00191 D54 -0.48574 0.00000 0.00000 0.00047 0.00047 -0.48526 D55 -2.64291 0.00000 0.00000 0.00052 0.00052 -2.64239 D56 1.62376 0.00000 0.00000 0.00057 0.00057 1.62434 D57 2.69290 0.00000 0.00000 0.00066 0.00066 2.69356 D58 0.53572 0.00000 0.00000 0.00071 0.00071 0.53643 D59 -1.48079 0.00000 0.00000 0.00076 0.00076 -1.48003 D60 0.95711 0.00000 0.00000 -0.00032 -0.00032 0.95679 D61 -1.17066 0.00000 0.00000 -0.00032 -0.00032 -1.17099 D62 3.07270 0.00000 0.00000 -0.00030 -0.00030 3.07240 D63 3.09926 -0.00000 0.00000 -0.00036 -0.00036 3.09890 D64 0.97148 -0.00000 0.00000 -0.00036 -0.00036 0.97112 D65 -1.06834 0.00000 0.00000 -0.00033 -0.00033 -1.06868 D66 -1.13929 -0.00000 0.00000 -0.00040 -0.00040 -1.13968 D67 3.01612 -0.00000 0.00000 -0.00040 -0.00040 3.01572 D68 0.97630 -0.00000 0.00000 -0.00037 -0.00037 0.97593 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002368 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-2.103246D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5361 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5322 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2143 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4181 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4285 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3662 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0852 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4722 -DE/DX = 0.0 ! ! R12 R(5,20) 1.0855 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4715 -DE/DX = 0.0 ! ! R14 R(6,16) 1.1125 -DE/DX = 0.0 ! ! R15 R(6,17) 1.5932 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3762 -DE/DX = 0.0 ! ! R17 R(7,15) 1.0866 -DE/DX = 0.0 ! ! R18 R(8,9) 1.5157 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5355 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0946 -DE/DX = 0.0 ! ! R21 R(9,14) 1.0998 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0973 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R24 R(17,18) 1.211 -DE/DX = 0.0 ! ! R25 R(17,19) 1.2118 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.3963 -DE/DX = 0.0 ! ! A2 A(2,1,23) 107.9092 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.0013 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.76 -DE/DX = 0.0 ! ! A5 A(10,1,24) 109.9283 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.5167 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6167 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.7897 -DE/DX = 0.0 ! ! A9 A(3,2,22) 117.5933 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.5992 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.4324 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.9594 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2852 -DE/DX = 0.0 ! ! A14 A(3,4,21) 117.8098 -DE/DX = 0.0 ! ! A15 A(5,4,21) 121.8678 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3626 -DE/DX = 0.0 ! ! A17 A(4,5,20) 122.3749 -DE/DX = 0.0 ! ! A18 A(6,5,20) 118.2113 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.6381 -DE/DX = 0.0 ! ! A20 A(5,6,16) 105.8244 -DE/DX = 0.0 ! ! A21 A(5,6,17) 113.1219 -DE/DX = 0.0 ! ! A22 A(7,6,16) 106.0311 -DE/DX = 0.0 ! ! A23 A(7,6,17) 112.7402 -DE/DX = 0.0 ! ! A24 A(16,6,17) 99.181 -DE/DX = 0.0 ! ! A25 A(6,7,8) 121.5342 -DE/DX = 0.0 ! ! A26 A(6,7,15) 117.091 -DE/DX = 0.0 ! ! A27 A(8,7,15) 121.3402 -DE/DX = 0.0 ! ! A28 A(3,8,7) 117.4806 -DE/DX = 0.0 ! ! A29 A(3,8,9) 120.3925 -DE/DX = 0.0 ! ! A30 A(7,8,9) 122.0942 -DE/DX = 0.0 ! ! A31 A(8,9,10) 112.0684 -DE/DX = 0.0 ! ! A32 A(8,9,13) 109.4668 -DE/DX = 0.0 ! ! A33 A(8,9,14) 108.2254 -DE/DX = 0.0 ! ! A34 A(10,9,13) 110.9926 -DE/DX = 0.0 ! ! A35 A(10,9,14) 109.5212 -DE/DX = 0.0 ! ! A36 A(13,9,14) 106.3673 -DE/DX = 0.0 ! ! A37 A(1,10,9) 110.8853 -DE/DX = 0.0 ! ! A38 A(1,10,11) 110.0501 -DE/DX = 0.0 ! ! A39 A(1,10,12) 109.7166 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.9246 -DE/DX = 0.0 ! ! A41 A(9,10,12) 109.5073 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.6636 -DE/DX = 0.0 ! ! A43 A(6,17,18) 115.2617 -DE/DX = 0.0 ! ! A44 A(6,17,19) 115.3772 -DE/DX = 0.0 ! ! A45 A(18,17,19) 129.3013 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 29.4744 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -150.7325 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 154.4283 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -25.7786 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -91.2892 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 88.5039 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -55.9529 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 65.8865 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -177.0449 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -178.2 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -56.3606 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 60.7079 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 63.1118 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -175.0488 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -57.9803 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 176.884 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -2.0532 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) -2.9243 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) 178.1385 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.4976 -DE/DX = 0.0 ! ! D21 D(2,3,4,21) -0.6759 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.4102 -DE/DX = 0.0 ! ! D23 D(8,3,4,21) 178.2319 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 179.1887 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.2256 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.3213 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -177.6418 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -5.6932 -DE/DX = 0.0 ! ! D29 D(3,4,5,20) 176.9568 -DE/DX = 0.0 ! ! D30 D(21,4,5,6) 176.5756 -DE/DX = 0.0 ! ! D31 D(21,4,5,20) -0.7744 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 9.9776 -DE/DX = 0.0 ! ! D33 D(4,5,6,16) -108.214 -DE/DX = 0.0 ! ! D34 D(4,5,6,17) 144.2475 -DE/DX = 0.0 ! ! D35 D(20,5,6,7) -172.5622 -DE/DX = 0.0 ! ! D36 D(20,5,6,16) 69.2462 -DE/DX = 0.0 ! ! D37 D(20,5,6,17) -38.2923 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) -9.4592 -DE/DX = 0.0 ! ! D39 D(5,6,7,15) 172.6506 -DE/DX = 0.0 ! ! D40 D(16,6,7,8) 108.6221 -DE/DX = 0.0 ! ! D41 D(16,6,7,15) -69.268 -DE/DX = 0.0 ! ! D42 D(17,6,7,8) -143.8943 -DE/DX = 0.0 ! ! D43 D(17,6,7,15) 38.2156 -DE/DX = 0.0 ! ! D44 D(5,6,17,18) 22.4888 -DE/DX = 0.0 ! ! D45 D(5,6,17,19) -160.0593 -DE/DX = 0.0 ! ! D46 D(7,6,17,18) 159.0311 -DE/DX = 0.0 ! ! D47 D(7,6,17,19) -23.5171 -DE/DX = 0.0 ! ! D48 D(16,6,17,18) -89.1878 -DE/DX = 0.0 ! ! D49 D(16,6,17,19) 88.2641 -DE/DX = 0.0 ! ! D50 D(6,7,8,3) 4.383 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) -177.691 -DE/DX = 0.0 ! ! D52 D(15,7,8,3) -177.8163 -DE/DX = 0.0 ! ! D53 D(15,7,8,9) 0.1097 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -27.8036 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -151.3979 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 93.0677 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 154.3295 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 30.7352 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -84.7992 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 54.8201 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -67.0926 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 176.0355 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 177.5539 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 55.6412 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -61.2307 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -65.299 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 172.7883 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 55.9164 -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 0.109322D+01 0.277869D+01 0.926870D+01 x 0.237596D+00 0.603909D+00 0.201442D+01 y -0.802656D+00 -0.204015D+01 -0.680520D+01 z -0.703150D+00 -0.178723D+01 -0.596156D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.123006D+03 0.182276D+02 0.202809D+02 aniso 0.989936D+02 0.146693D+02 0.163218D+02 xx 0.151853D+03 0.225023D+02 0.250372D+02 yx 0.194670D+02 0.288471D+01 0.320967D+01 yy 0.682668D+02 0.101161D+02 0.112557D+02 zx 0.226267D+02 0.335293D+01 0.373064D+01 zy 0.112343D+02 0.166475D+01 0.185228D+01 zz 0.148897D+03 0.220642D+02 0.245498D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11757576 0.07936453 0.15808530 6 0.33954511 2.25621242 -1.62568743 6 3.08690968 2.94076589 -2.23173884 6 3.46879683 4.90866851 -4.01017256 6 5.86052584 5.59556572 -4.69841933 6 8.03644265 4.44234330 -3.40437048 6 7.54093480 2.28792555 -1.71767239 6 5.11916419 1.59945644 -1.06657156 6 4.58416495 -0.55373905 0.74490731 6 2.02958872 -0.24138980 2.08517556 1 2.09414587 1.39531388 3.35662176 1 1.66378605 -1.89590349 3.26733227 1 6.12672811 -0.70144718 2.11496912 1 4.58878841 -2.32896300 -0.33599278 1 9.17302218 1.30346761 -0.95400311 1 8.84836897 5.95480495 -2.19057616 7 10.38591348 3.97664832 -5.22820665 8 10.43742248 5.28201554 -7.10713907 8 11.90952617 2.43403919 -4.49161434 1 6.22558843 7.02886112 -6.11983004 1 1.80999357 5.78419221 -4.83937062 8 -1.31060884 3.50134342 -2.62167818 1 -1.95839860 0.36650943 1.05256422 1 -0.28726010 -1.63752866 -1.00755744 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.109322D+01 0.277869D+01 0.926870D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.109322D+01 0.277869D+01 0.926870D+01 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 0.123006D+03 0.182276D+02 0.202809D+02 aniso 0.989936D+02 0.146693D+02 0.163218D+02 xx 0.164624D+03 0.243948D+02 0.271429D+02 yx 0.691240D+01 0.102431D+01 0.113970D+01 yy 0.100749D+03 0.149295D+02 0.166113D+02 zx -0.226588D+02 -0.335769D+01 -0.373593D+01 zy -0.374727D+02 -0.555288D+01 -0.617841D+01 zz 0.103643D+03 0.153583D+02 0.170885D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C10H10N1O3(1+)\BESSELMAN\10- Feb-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C10H10O3N(+1) para-arenium\\1,1\C,-0.0463270493,-0.0956827 377,-0.0364932218\C,-0.1283981517,-0.15317593,1.4689777025\C,1.1787728 926,-0.0199339438,2.2571960919\C,1.0693856866,-0.0090720819,3.67101597 95\C,2.1841986231,0.1369961951,4.4472198299\C,3.5106349982,0.156094398 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TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 50 minutes 11.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 11.7 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 11:00:27 2021.