Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/572038/Gau-3919.inp" -scrdir="/scratch/webmo-13362/572038/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3920. 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) meta-arenium 3 ---------------------------- 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 N 7 B15 8 A14 3 D13 0 O 16 B16 7 A15 8 D14 0 O 16 B17 7 A16 8 D15 0 H 6 B18 5 A17 4 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 1.51939 B2 1.36617 B3 1.34919 B4 1.33986 B5 1.53394 B6 1.59274 B7 1.35049 B8 1.51247 B9 1.52518 B10 1.11697 B11 1.11683 B12 1.11541 B13 1.11499 B14 1.11551 B15 1.51722 B16 1.21931 B17 1.22333 B18 1.09156 B19 1.10313 B20 1.10381 B21 1.21264 B22 1.11628 B23 1.11564 A1 121.38623 A2 116.83162 A3 124.09638 A4 118.78681 A5 116.0289 A6 123.22213 A7 123.10343 A8 111.61444 A9 109.48639 A10 111.0048 A11 107.98916 A12 110.60018 A13 109.42705 A14 111.08943 A15 110.28924 A16 118.18027 A17 121.2747 A18 119.36836 A19 114.48461 A20 121.69121 A21 109.8239 A22 107.87706 D1 178.98869 D2 179.49202 D3 -9.17906 D4 22.21724 D5 -1.27244 D6 179.86164 D7 28.80968 D8 66.49628 D9 -174.9149 D10 173.1451 D11 -69.24015 D12 131.76484 D13 -107.32075 D14 112.66528 D15 -78.95366 D16 -143.9178 D17 -166.24387 D18 170.65266 D19 -0.40183 D20 150.3873 D21 -92.72769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5194 estimate D2E/DX2 ! ! R2 R(1,10) 1.5252 estimate D2E/DX2 ! ! R3 R(1,23) 1.1163 estimate D2E/DX2 ! ! R4 R(1,24) 1.1156 estimate D2E/DX2 ! ! R5 R(2,3) 1.3662 estimate D2E/DX2 ! ! R6 R(2,22) 1.2126 estimate D2E/DX2 ! ! R7 R(3,4) 1.3492 estimate D2E/DX2 ! ! R8 R(3,8) 1.3505 estimate D2E/DX2 ! ! R9 R(4,5) 1.3399 estimate D2E/DX2 ! ! R10 R(4,21) 1.1038 estimate D2E/DX2 ! ! R11 R(5,6) 1.5339 estimate D2E/DX2 ! ! R12 R(5,20) 1.1031 estimate D2E/DX2 ! ! R13 R(6,7) 1.5927 estimate D2E/DX2 ! ! R14 R(6,19) 1.0916 estimate D2E/DX2 ! ! R15 R(7,8) 1.5197 estimate D2E/DX2 ! ! R16 R(7,15) 1.1155 estimate D2E/DX2 ! ! R17 R(7,16) 1.5172 estimate D2E/DX2 ! ! R18 R(8,9) 1.5125 estimate D2E/DX2 ! ! R19 R(9,10) 1.5269 estimate D2E/DX2 ! ! R20 R(9,13) 1.1154 estimate D2E/DX2 ! ! R21 R(9,14) 1.115 estimate D2E/DX2 ! ! R22 R(10,11) 1.117 estimate D2E/DX2 ! ! R23 R(10,12) 1.1168 estimate D2E/DX2 ! ! R24 R(16,17) 1.2193 estimate D2E/DX2 ! ! R25 R(16,18) 1.2233 estimate D2E/DX2 ! ! A1 A(2,1,10) 111.6144 estimate D2E/DX2 ! ! A2 A(2,1,23) 109.8239 estimate D2E/DX2 ! ! A3 A(2,1,24) 107.8771 estimate D2E/DX2 ! ! A4 A(10,1,23) 109.4546 estimate D2E/DX2 ! ! A5 A(10,1,24) 110.4702 estimate D2E/DX2 ! ! A6 A(23,1,24) 107.5032 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.3862 estimate D2E/DX2 ! ! A8 A(1,2,22) 116.9199 estimate D2E/DX2 ! ! A9 A(3,2,22) 121.6912 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.8316 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.9419 estimate D2E/DX2 ! ! A12 A(4,3,8) 123.2221 estimate D2E/DX2 ! ! A13 A(3,4,5) 124.0964 estimate D2E/DX2 ! ! A14 A(3,4,21) 121.4188 estimate D2E/DX2 ! ! A15 A(5,4,21) 114.4846 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.7868 estimate D2E/DX2 ! ! A17 A(4,5,20) 121.2858 estimate D2E/DX2 ! ! A18 A(6,5,20) 119.3684 estimate D2E/DX2 ! ! A19 A(5,6,7) 116.0289 estimate D2E/DX2 ! ! A20 A(5,6,19) 121.2747 estimate D2E/DX2 ! ! A21 A(7,6,19) 121.1855 estimate D2E/DX2 ! ! A22 A(6,7,8) 109.8092 estimate D2E/DX2 ! ! A23 A(6,7,15) 106.3646 estimate D2E/DX2 ! ! A24 A(6,7,16) 110.6183 estimate D2E/DX2 ! ! A25 A(8,7,15) 109.427 estimate D2E/DX2 ! ! A26 A(8,7,16) 111.0894 estimate D2E/DX2 ! ! A27 A(15,7,16) 109.413 estimate D2E/DX2 ! ! A28 A(3,8,7) 123.5006 estimate D2E/DX2 ! ! A29 A(3,8,9) 123.1034 estimate D2E/DX2 ! ! A30 A(7,8,9) 113.3452 estimate D2E/DX2 ! ! A31 A(8,9,10) 111.1892 estimate D2E/DX2 ! ! A32 A(8,9,13) 110.5706 estimate D2E/DX2 ! ! A33 A(8,9,14) 108.7356 estimate D2E/DX2 ! ! A34 A(10,9,13) 107.9892 estimate D2E/DX2 ! ! A35 A(10,9,14) 110.6002 estimate D2E/DX2 ! ! A36 A(13,9,14) 107.6988 estimate D2E/DX2 ! ! A37 A(1,10,9) 108.0119 estimate D2E/DX2 ! ! A38 A(1,10,11) 109.4864 estimate D2E/DX2 ! ! A39 A(1,10,12) 111.0048 estimate D2E/DX2 ! ! A40 A(9,10,11) 109.8362 estimate D2E/DX2 ! ! A41 A(9,10,12) 110.9455 estimate D2E/DX2 ! ! A42 A(11,10,12) 107.5515 estimate D2E/DX2 ! ! A43 A(7,16,17) 110.2892 estimate D2E/DX2 ! ! A44 A(7,16,18) 118.1803 estimate D2E/DX2 ! ! A45 A(17,16,18) 130.2465 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 28.8097 estimate D2E/DX2 ! ! D2 D(10,1,2,22) -151.772 estimate D2E/DX2 ! ! D3 D(23,1,2,3) 150.3873 estimate D2E/DX2 ! ! D4 D(23,1,2,22) -30.1943 estimate D2E/DX2 ! ! D5 D(24,1,2,3) -92.7277 estimate D2E/DX2 ! ! D6 D(24,1,2,22) 86.6907 estimate D2E/DX2 ! ! D7 D(2,1,10,9) -53.0781 estimate D2E/DX2 ! ! D8 D(2,1,10,11) 66.4963 estimate D2E/DX2 ! ! D9 D(2,1,10,12) -174.9149 estimate D2E/DX2 ! ! D10 D(23,1,10,9) -174.8692 estimate D2E/DX2 ! ! D11 D(23,1,10,11) -55.2948 estimate D2E/DX2 ! ! D12 D(23,1,10,12) 63.294 estimate D2E/DX2 ! ! D13 D(24,1,10,9) 66.9454 estimate D2E/DX2 ! ! D14 D(24,1,10,11) -173.4803 estimate D2E/DX2 ! ! D15 D(24,1,10,12) -54.8914 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 178.9887 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -0.2733 estimate D2E/DX2 ! ! D18 D(22,2,3,4) -0.4018 estimate D2E/DX2 ! ! D19 D(22,2,3,8) -179.6638 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 179.492 estimate D2E/DX2 ! ! D21 D(2,3,4,21) -0.3285 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -1.2724 estimate D2E/DX2 ! ! D23 D(8,3,4,21) 178.907 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 176.3075 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -0.9256 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -2.9053 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.8616 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -9.1791 estimate D2E/DX2 ! ! D29 D(3,4,5,20) 179.4506 estimate D2E/DX2 ! ! D30 D(21,4,5,6) 170.6527 estimate D2E/DX2 ! ! D31 D(21,4,5,20) -0.7177 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 22.2172 estimate D2E/DX2 ! ! D33 D(4,5,6,19) -143.9178 estimate D2E/DX2 ! ! D34 D(20,5,6,7) -166.2439 estimate D2E/DX2 ! ! D35 D(20,5,6,19) 27.6211 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -23.683 estimate D2E/DX2 ! ! D37 D(5,6,7,15) -141.9918 estimate D2E/DX2 ! ! D38 D(5,6,7,16) 99.2838 estimate D2E/DX2 ! ! D39 D(19,6,7,8) 142.4654 estimate D2E/DX2 ! ! D40 D(19,6,7,15) 24.1566 estimate D2E/DX2 ! ! D41 D(19,6,7,16) -94.5678 estimate D2E/DX2 ! ! D42 D(6,7,8,3) 15.3678 estimate D2E/DX2 ! ! D43 D(6,7,8,9) -167.1565 estimate D2E/DX2 ! ! D44 D(15,7,8,3) 131.7648 estimate D2E/DX2 ! ! D45 D(15,7,8,9) -50.7595 estimate D2E/DX2 ! ! D46 D(16,7,8,3) -107.3208 estimate D2E/DX2 ! ! D47 D(16,7,8,9) 70.1549 estimate D2E/DX2 ! ! D48 D(6,7,16,17) -9.5548 estimate D2E/DX2 ! ! D49 D(6,7,16,18) 158.8262 estimate D2E/DX2 ! ! D50 D(8,7,16,17) 112.6653 estimate D2E/DX2 ! ! D51 D(8,7,16,18) -78.9537 estimate D2E/DX2 ! ! D52 D(15,7,16,17) -126.412 estimate D2E/DX2 ! ! D53 D(15,7,16,18) 41.969 estimate D2E/DX2 ! ! D54 D(3,8,9,10) -26.3821 estimate D2E/DX2 ! ! D55 D(3,8,9,13) -146.334 estimate D2E/DX2 ! ! D56 D(3,8,9,14) 95.6204 estimate D2E/DX2 ! ! D57 D(7,8,9,10) 156.1308 estimate D2E/DX2 ! ! D58 D(7,8,9,13) 36.1789 estimate D2E/DX2 ! ! D59 D(7,8,9,14) -81.8668 estimate D2E/DX2 ! ! D60 D(8,9,10,1) 51.6729 estimate D2E/DX2 ! ! D61 D(8,9,10,11) -67.6802 estimate D2E/DX2 ! ! D62 D(8,9,10,12) 173.5464 estimate D2E/DX2 ! ! D63 D(13,9,10,1) 173.1451 estimate D2E/DX2 ! ! D64 D(13,9,10,11) 53.7919 estimate D2E/DX2 ! ! D65 D(13,9,10,12) -64.9815 estimate D2E/DX2 ! ! D66 D(14,9,10,1) -69.2402 estimate D2E/DX2 ! ! D67 D(14,9,10,11) 171.4067 estimate D2E/DX2 ! ! D68 D(14,9,10,12) 52.6333 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 1.519385 3 6 0 1.166270 0.000000 2.230894 4 6 0 1.059229 0.021249 3.575668 5 6 0 2.105491 0.014405 4.412631 6 6 0 3.507145 -0.233597 3.840944 7 6 0 3.694053 0.075575 2.289721 8 6 0 2.351159 -0.005582 1.582949 9 6 0 2.468044 -0.032479 0.075247 10 6 0 1.242431 -0.683306 -0.561814 11 1 0 1.216162 -1.770890 -0.308652 12 1 0 1.277877 -0.597333 -1.674768 13 1 0 3.367919 -0.612461 -0.237796 14 1 0 2.593287 1.012481 -0.292953 15 1 0 4.371636 -0.715768 1.890935 16 7 0 4.334992 1.436114 2.089543 17 8 0 4.379505 2.042170 3.146624 18 8 0 4.898086 1.658691 1.026562 19 1 0 4.253674 -0.802932 4.397767 20 1 0 1.964355 0.041704 5.506357 21 1 0 0.074685 0.043216 4.074248 22 8 0 -1.081185 0.010976 2.068403 23 1 0 -0.912968 -0.518906 -0.378565 24 1 0 -0.050529 1.060574 -0.342475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519385 0.000000 3 C 2.517355 1.366174 0.000000 4 C 3.729319 2.313161 1.349194 0.000000 5 C 4.889234 3.578291 2.375356 1.339857 0.000000 6 C 5.206485 4.212395 2.850706 2.475401 1.533938 7 C 4.346787 3.774276 2.529597 2.932389 2.652172 8 C 2.834379 2.352024 1.350491 2.375022 2.840396 9 C 2.469404 2.859690 2.518429 3.773671 4.352763 10 C 1.525181 2.518319 2.876096 4.201037 5.096741 11 H 2.170339 2.820784 3.096424 4.280693 5.125300 12 H 2.189663 3.491761 3.952653 5.291269 6.173783 13 H 3.431404 3.847814 3.364045 4.502681 4.859336 14 H 2.799300 3.321871 3.071043 4.278096 4.834938 15 H 4.816551 4.445399 3.301858 3.788609 3.468071 16 N 5.022029 4.602137 3.481840 3.865363 3.519755 17 O 5.766434 5.098865 3.915852 3.910553 3.299355 18 O 5.272223 5.194745 4.257714 4.890396 4.686974 19 H 6.170802 5.198415 3.856436 3.399941 2.298467 20 H 5.846401 4.444815 3.371548 2.132424 1.103133 21 H 4.075162 2.556320 2.142750 1.103808 2.059005 22 O 2.333960 1.212642 2.253348 2.617886 3.956048 23 H 1.116282 2.169099 3.376651 4.451661 5.687800 24 H 1.115643 2.143337 3.037705 4.202809 5.324840 6 7 8 9 10 6 C 0.000000 7 C 1.592738 0.000000 8 C 2.546927 1.519697 0.000000 9 C 3.911605 2.533509 1.512465 0.000000 10 C 4.971463 3.836352 2.507707 1.526941 0.000000 11 H 4.983073 4.037440 2.825365 2.176387 1.116970 12 H 5.960287 4.691256 3.480635 2.190459 1.116832 13 H 4.098663 2.639715 2.171915 1.115415 2.151210 14 H 4.413270 2.959676 2.148043 1.114988 2.184672 15 H 2.186862 1.115515 2.163689 2.717954 3.976048 16 N 2.557474 1.517215 2.504141 3.114426 4.591902 17 O 2.534207 2.252026 3.279109 4.170277 5.569736 18 O 3.665544 2.356167 3.092929 3.109688 4.622953 19 H 1.091558 2.351342 3.489775 4.739858 5.803390 20 H 2.286830 3.652362 3.942713 5.454921 6.153821 21 H 3.451498 4.035518 3.375098 4.661106 4.835756 22 O 4.924885 4.780800 3.466543 4.070821 3.577605 23 H 6.117439 5.357033 3.842599 3.445838 2.169413 24 H 5.642067 4.681941 3.257615 2.777132 2.181965 11 12 13 14 15 11 H 0.000000 12 H 1.802032 0.000000 13 H 2.444798 2.536413 0.000000 14 H 3.105459 2.496241 1.800981 0.000000 15 H 3.988544 4.722246 2.355762 3.304352 0.000000 16 N 5.075758 5.258412 3.247829 2.981491 2.161339 17 O 6.040289 6.311330 4.418672 4.010177 3.030353 18 O 5.205899 5.049034 3.016313 2.733277 2.581152 19 H 5.684523 6.765598 4.723270 5.296741 2.511119 20 H 6.136744 7.242111 5.949219 5.913541 4.409086 21 H 4.878911 5.908398 5.465256 5.133739 4.879211 22 O 3.755428 4.466155 5.049925 4.481156 5.503899 23 H 2.470941 2.546782 4.284222 3.827049 5.754688 24 H 3.102071 2.507653 3.807334 2.644717 5.262990 16 17 18 19 20 16 N 0.000000 17 O 1.219305 0.000000 18 O 1.223333 2.215998 0.000000 19 H 3.216806 3.110594 4.223728 0.000000 20 H 4.386219 3.924685 5.593745 2.680179 0.000000 21 H 4.901983 4.836091 5.929869 4.276047 2.371032 22 O 5.600575 5.925153 6.289044 5.877848 4.593015 23 H 6.120029 6.855388 6.362756 7.041890 6.574617 24 H 5.028771 5.723857 5.169217 6.668487 6.269505 21 22 23 24 21 H 0.000000 22 O 2.315274 0.000000 23 H 4.595540 2.509327 0.000000 24 H 4.534109 2.824224 1.799961 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 -2.709692 -0.965395 -0.359892 2 6 0 -2.156791 0.449605 -0.335226 3 6 0 -0.860290 0.700906 0.014579 4 6 0 -0.460298 1.989105 -0.014968 5 6 0 0.773200 2.400190 0.308618 6 6 0 1.743755 1.396030 0.943168 7 6 0 1.430831 -0.142704 0.676354 8 6 0 -0.043467 -0.319907 0.353056 9 6 0 -0.495548 -1.762800 0.388217 10 6 0 -1.997270 -1.864548 0.645172 11 1 0 -2.228505 -1.520437 1.682351 12 1 0 -2.347023 -2.921373 0.555119 13 1 0 0.031143 -2.318871 1.199100 14 1 0 -0.229879 -2.245069 -0.581337 15 1 0 1.670256 -0.680975 1.623620 16 7 0 2.303483 -0.679122 -0.442876 17 8 0 2.894923 0.234425 -0.992727 18 8 0 2.479023 -1.887944 -0.509797 19 1 0 2.453498 1.703175 1.713509 20 1 0 1.053173 3.466064 0.259318 21 1 0 -1.148717 2.798665 -0.313441 22 8 0 -2.915865 1.341220 -0.650393 23 1 0 -3.802814 -0.948690 -0.134296 24 1 0 -2.586733 -1.363137 -1.394948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1232512 0.6075827 0.4430244 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 893.5366954853 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= 6.89D-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 1 forward-backward iterations EnCoef did 3 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 6 forward-backward iterations SCF Done: E(RB3LYP) = -667.020919120 A.U. after 23 cycles NFock= 23 Conv=0.59D-08 -V/T= 2.0089 ********************************************************************** 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 -- -19.38414 -19.37731 -19.28634 -14.77082 -10.48568 Alpha occ. eigenvalues -- -10.46910 -10.44476 -10.42457 -10.41996 -10.41812 Alpha occ. eigenvalues -- -10.38772 -10.37226 -10.34357 -10.33181 -1.42088 Alpha occ. eigenvalues -- -1.25738 -1.19997 -1.09112 -1.01505 -1.00344 Alpha occ. eigenvalues -- -0.93824 -0.89492 -0.88595 -0.81930 -0.80648 Alpha occ. eigenvalues -- -0.77846 -0.73958 -0.73632 -0.72035 -0.69924 Alpha occ. eigenvalues -- -0.69253 -0.66958 -0.64727 -0.64208 -0.61606 Alpha occ. eigenvalues -- -0.60895 -0.59056 -0.58375 -0.57571 -0.56547 Alpha occ. eigenvalues -- -0.55789 -0.51976 -0.51406 -0.50055 -0.49503 Alpha occ. eigenvalues -- -0.48486 -0.48399 -0.48019 -0.44378 -0.39731 Alpha virt. eigenvalues -- -0.34509 -0.26091 -0.24098 -0.17646 -0.09407 Alpha virt. eigenvalues -- -0.07348 -0.06215 -0.05880 -0.03956 -0.02824 Alpha virt. eigenvalues -- -0.01572 -0.00871 0.00194 0.01467 0.02416 Alpha virt. eigenvalues -- 0.03049 0.03841 0.04788 0.05737 0.07916 Alpha virt. eigenvalues -- 0.08344 0.08835 0.09372 0.13257 0.17488 Alpha virt. eigenvalues -- 0.19353 0.21014 0.24950 0.25763 0.29515 Alpha virt. eigenvalues -- 0.29961 0.32891 0.33368 0.33787 0.35522 Alpha virt. eigenvalues -- 0.36774 0.38622 0.39400 0.40135 0.40649 Alpha virt. eigenvalues -- 0.42095 0.42865 0.44200 0.45837 0.46414 Alpha virt. eigenvalues -- 0.48189 0.51357 0.51705 0.53581 0.55148 Alpha virt. eigenvalues -- 0.56719 0.57699 0.59255 0.59788 0.61540 Alpha virt. eigenvalues -- 0.63399 0.64159 0.65646 0.65960 0.66693 Alpha virt. eigenvalues -- 0.68236 0.69463 0.69534 0.70431 0.71467 Alpha virt. eigenvalues -- 0.72633 0.73711 0.74588 0.75552 0.77059 Alpha virt. eigenvalues -- 0.78288 0.78979 0.80565 0.82815 0.84863 Alpha virt. eigenvalues -- 0.87101 0.87983 0.89831 0.90545 0.92590 Alpha virt. eigenvalues -- 0.95761 0.98164 0.99570 1.01630 1.06753 Alpha virt. eigenvalues -- 1.08301 1.09694 1.13534 1.16249 1.18159 Alpha virt. eigenvalues -- 1.20803 1.22809 1.24745 1.26603 1.30531 Alpha virt. eigenvalues -- 1.30862 1.34940 1.38003 1.39835 1.41885 Alpha virt. eigenvalues -- 1.44444 1.47703 1.50466 1.50939 1.53449 Alpha virt. eigenvalues -- 1.55644 1.57561 1.60363 1.61327 1.62756 Alpha virt. eigenvalues -- 1.64222 1.64441 1.66389 1.67676 1.69182 Alpha virt. eigenvalues -- 1.71244 1.72119 1.72814 1.75522 1.76289 Alpha virt. eigenvalues -- 1.76975 1.78339 1.81673 1.82265 1.84730 Alpha virt. eigenvalues -- 1.87438 1.88186 1.90990 1.91156 1.92626 Alpha virt. eigenvalues -- 1.96348 1.98910 2.01978 2.02484 2.04081 Alpha virt. eigenvalues -- 2.08622 2.10103 2.14001 2.15889 2.18930 Alpha virt. eigenvalues -- 2.19817 2.23585 2.26462 2.27565 2.32484 Alpha virt. eigenvalues -- 2.34743 2.37234 2.38846 2.39421 2.42107 Alpha virt. eigenvalues -- 2.43577 2.51162 2.53098 2.55208 2.55484 Alpha virt. eigenvalues -- 2.57380 2.61285 2.67271 2.68841 2.70532 Alpha virt. eigenvalues -- 2.73082 2.80503 2.85370 2.87248 3.12673 Alpha virt. eigenvalues -- 3.20290 3.48918 3.66709 3.73460 3.83613 Alpha virt. eigenvalues -- 3.88429 3.99350 4.00610 4.06694 4.17032 Alpha virt. eigenvalues -- 4.22182 4.28983 4.33096 4.41631 4.60766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349715 0.357456 -0.134513 0.019201 -0.000132 0.000004 2 C 0.357456 4.632196 0.201156 -0.040883 0.012385 -0.000418 3 C -0.134513 0.201156 5.168027 0.343069 -0.029457 -0.036752 4 C 0.019201 -0.040883 0.343069 5.126381 0.423375 -0.007499 5 C -0.000132 0.012385 -0.029457 0.423375 5.018850 0.439727 6 C 0.000004 -0.000418 -0.036752 -0.007499 0.439727 5.077071 7 C -0.000339 0.005994 -0.017466 -0.031685 -0.019871 0.291823 8 C -0.032264 -0.026315 0.507237 -0.091294 -0.031457 -0.033489 9 C -0.041128 -0.029001 -0.032636 0.009094 -0.000207 0.005473 10 C 0.293170 -0.025794 -0.002056 -0.001610 -0.000046 -0.000109 11 H -0.041603 -0.002795 0.002271 -0.000321 -0.000003 -0.000021 12 H -0.023468 0.002552 0.000292 0.000034 -0.000000 0.000001 13 H 0.004791 0.000288 0.002973 -0.000172 -0.000005 0.000389 14 H -0.004181 0.000382 -0.003013 -0.000376 0.000020 -0.000108 15 H 0.000029 -0.000089 0.001583 -0.000219 0.002359 -0.033306 16 N -0.000024 -0.000004 0.000578 -0.000893 -0.001041 -0.024043 17 O 0.000000 -0.000003 0.000516 -0.000709 -0.001038 0.008388 18 O -0.000002 0.000004 -0.000146 -0.000002 -0.000046 0.003058 19 H -0.000000 0.000007 0.000769 0.001616 -0.021887 0.353682 20 H 0.000003 -0.000111 0.002576 -0.026842 0.368504 -0.032931 21 H 0.001083 -0.007905 -0.039259 0.350205 -0.042266 0.004150 22 O -0.095023 0.580312 -0.109233 0.008459 0.002531 -0.000023 23 H 0.361763 -0.019146 0.004535 -0.000210 0.000003 0.000000 24 H 0.358730 -0.026236 0.003706 -0.000555 0.000003 -0.000000 7 8 9 10 11 12 1 C -0.000339 -0.032264 -0.041128 0.293170 -0.041603 -0.023468 2 C 0.005994 -0.026315 -0.029001 -0.025794 -0.002795 0.002552 3 C -0.017466 0.507237 -0.032636 -0.002056 0.002271 0.000292 4 C -0.031685 -0.091294 0.009094 -0.001610 -0.000321 0.000034 5 C -0.019871 -0.031457 -0.000207 -0.000046 -0.000003 -0.000000 6 C 0.291823 -0.033489 0.005473 -0.000109 -0.000021 0.000001 7 C 5.408847 0.282653 -0.074312 0.004359 -0.000163 -0.000118 8 C 0.282653 5.131118 0.343647 -0.026354 -0.004101 0.003783 9 C -0.074312 0.343647 5.193438 0.317907 -0.041795 -0.026829 10 C 0.004359 -0.026354 0.317907 5.105305 0.384673 0.372845 11 H -0.000163 -0.004101 -0.041795 0.384673 0.553163 -0.027159 12 H -0.000118 0.003783 -0.026829 0.372845 -0.027159 0.512108 13 H -0.002934 -0.037288 0.374061 -0.036583 -0.003157 -0.001899 14 H -0.001360 -0.026021 0.350584 -0.022688 0.004287 -0.004315 15 H 0.356866 -0.027954 -0.003824 -0.000129 0.000053 -0.000010 16 N 0.203189 -0.032501 -0.003843 0.000128 0.000001 -0.000001 17 O -0.115239 0.001014 0.000318 -0.000000 0.000000 0.000000 18 O -0.090552 -0.006381 0.007835 0.000202 -0.000001 0.000002 19 H -0.027380 0.001770 -0.000099 0.000002 0.000000 -0.000000 20 H 0.002010 0.000345 0.000005 -0.000000 -0.000000 0.000000 21 H -0.000142 0.005805 -0.000095 -0.000042 -0.000005 0.000000 22 O -0.000103 0.005735 0.000185 0.003478 0.000047 -0.000070 23 H 0.000008 0.000475 0.004403 -0.030943 -0.003249 -0.001713 24 H -0.000027 -0.000613 -0.002660 -0.036996 0.004677 -0.004805 13 14 15 16 17 18 1 C 0.004791 -0.004181 0.000029 -0.000024 0.000000 -0.000002 2 C 0.000288 0.000382 -0.000089 -0.000004 -0.000003 0.000004 3 C 0.002973 -0.003013 0.001583 0.000578 0.000516 -0.000146 4 C -0.000172 -0.000376 -0.000219 -0.000893 -0.000709 -0.000002 5 C -0.000005 0.000020 0.002359 -0.001041 -0.001038 -0.000046 6 C 0.000389 -0.000108 -0.033306 -0.024043 0.008388 0.003058 7 C -0.002934 -0.001360 0.356866 0.203189 -0.115239 -0.090552 8 C -0.037288 -0.026021 -0.027954 -0.032501 0.001014 -0.006381 9 C 0.374061 0.350584 -0.003824 -0.003843 0.000318 0.007835 10 C -0.036583 -0.022688 -0.000129 0.000128 -0.000000 0.000202 11 H -0.003157 0.004287 0.000053 0.000001 0.000000 -0.000001 12 H -0.001899 -0.004315 -0.000010 -0.000001 0.000000 0.000002 13 H 0.519305 -0.021695 0.002835 -0.000990 -0.000024 0.000281 14 H -0.021695 0.491501 0.000340 0.000988 0.000049 0.002734 15 H 0.002835 0.000340 0.453928 -0.020792 0.001871 -0.000219 16 N -0.000990 0.000988 -0.020792 5.805681 0.294101 0.270328 17 O -0.000024 0.000049 0.001871 0.294101 8.187610 -0.078389 18 O 0.000281 0.002734 -0.000219 0.270328 -0.078389 8.172469 19 H -0.000006 0.000001 -0.001101 0.000631 -0.000101 0.000018 20 H 0.000000 -0.000000 -0.000051 -0.000011 0.000017 0.000000 21 H 0.000001 0.000001 0.000010 -0.000007 -0.000003 -0.000000 22 O 0.000003 0.000002 0.000001 0.000000 -0.000000 -0.000000 23 H -0.000138 -0.000043 0.000000 0.000000 0.000000 -0.000000 24 H 0.000008 0.004349 -0.000000 0.000000 0.000000 -0.000001 19 20 21 22 23 24 1 C -0.000000 0.000003 0.001083 -0.095023 0.361763 0.358730 2 C 0.000007 -0.000111 -0.007905 0.580312 -0.019146 -0.026236 3 C 0.000769 0.002576 -0.039259 -0.109233 0.004535 0.003706 4 C 0.001616 -0.026842 0.350205 0.008459 -0.000210 -0.000555 5 C -0.021887 0.368504 -0.042266 0.002531 0.000003 0.000003 6 C 0.353682 -0.032931 0.004150 -0.000023 0.000000 -0.000000 7 C -0.027380 0.002010 -0.000142 -0.000103 0.000008 -0.000027 8 C 0.001770 0.000345 0.005805 0.005735 0.000475 -0.000613 9 C -0.000099 0.000005 -0.000095 0.000185 0.004403 -0.002660 10 C 0.000002 -0.000000 -0.000042 0.003478 -0.030943 -0.036996 11 H 0.000000 -0.000000 -0.000005 0.000047 -0.003249 0.004677 12 H -0.000000 0.000000 0.000000 -0.000070 -0.001713 -0.004805 13 H -0.000006 0.000000 0.000001 0.000003 -0.000138 0.000008 14 H 0.000001 -0.000000 0.000001 0.000002 -0.000043 0.004349 15 H -0.001101 -0.000051 0.000010 0.000001 0.000000 -0.000000 16 N 0.000631 -0.000011 -0.000007 0.000000 0.000000 0.000000 17 O -0.000101 0.000017 -0.000003 -0.000000 0.000000 0.000000 18 O 0.000018 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 19 H 0.424607 -0.001039 -0.000091 0.000000 -0.000000 0.000000 20 H -0.001039 0.454966 -0.004309 0.000005 -0.000000 -0.000000 21 H -0.000091 -0.004309 0.441997 0.022263 -0.000016 -0.000029 22 O 0.000000 0.000005 0.022263 8.000027 0.001146 -0.000436 23 H -0.000000 -0.000000 -0.000016 0.001146 0.484878 -0.017264 24 H 0.000000 -0.000000 -0.000029 -0.000436 -0.017264 0.521290 Mulliken charges: 1 1 C -0.373268 2 C 0.385966 3 C 0.165242 4 C -0.078165 5 C -0.120302 6 C -0.015065 7 C -0.174062 8 C 0.092451 9 C -0.350522 10 C -0.298717 11 H 0.175202 12 H 0.198769 13 H 0.199954 14 H 0.228561 15 H 0.267819 16 N 0.508525 17 O -0.298380 18 O -0.281193 19 H 0.268601 20 H 0.236863 21 H 0.268655 22 O -0.419306 23 H 0.215513 24 H 0.196859 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039105 2 C 0.385966 3 C 0.165242 4 C 0.190490 5 C 0.116560 6 C 0.253536 7 C 0.093757 8 C 0.092451 9 C 0.077993 10 C 0.075254 16 N 0.508525 17 O -0.298380 18 O -0.281193 22 O -0.419306 Electronic spatial extent (au): = 2495.7670 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0858 Y= 1.5924 Z= 4.1588 Tot= 4.9176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.2393 YY= -58.8325 ZZ= -71.6428 XY= 12.9195 XZ= 6.8226 YZ= 2.5575 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0011 YY= 8.4057 ZZ= -4.4045 XY= 12.9195 XZ= 6.8226 YZ= 2.5575 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.9783 YYY= 32.7081 ZZZ= -0.1824 XYY= 6.4852 XXY= -14.5419 XXZ= 26.7277 XZZ= 11.0678 YZZ= -2.7422 YYZ= 5.6041 XYZ= 2.4852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1800.5509 YYYY= -856.8465 ZZZZ= -230.4806 XXXY= 77.8987 XXXZ= 22.2153 YYYX= 35.0086 YYYZ= 1.7711 ZZZX= 12.2555 ZZZY= 4.9705 XXYY= -459.5056 XXZZ= -326.5356 YYZZ= -203.6213 XXYZ= 25.8339 YYXZ= 10.5156 ZZXY= 3.3868 N-N= 8.935366954853D+02 E-N=-3.323832648795D+03 KE= 6.611594140958D+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 -0.004373017 -0.003074269 -0.015480939 2 6 -0.093568611 -0.003749161 -0.078315045 3 6 0.058604833 -0.003831699 -0.014729788 4 6 -0.034265119 0.012725173 0.059530437 5 6 0.126836444 -0.019933267 0.020267399 6 6 -0.082717128 0.025813555 -0.004337406 7 6 -0.026891232 -0.059363789 0.039895841 8 6 0.040512272 0.009374448 -0.035788786 9 6 0.011167602 -0.006167517 -0.003735280 10 6 -0.007099636 -0.003889263 -0.009543812 11 1 0.001816545 0.011599690 -0.004038761 12 1 0.001760682 -0.001484870 0.014510874 13 1 -0.005013636 0.012222369 0.006665987 14 1 0.000637576 -0.007850289 0.001341795 15 1 -0.004400826 0.014470308 0.000189861 16 7 0.030228304 -0.016834256 0.000184529 17 8 0.001886263 0.024813773 -0.001083605 18 8 -0.017693999 0.005142256 0.014523687 19 1 0.004016152 0.014148345 0.002096515 20 1 0.004786010 -0.005959473 -0.011580633 21 1 0.003912999 -0.000701802 -0.014644583 22 8 -0.017886667 0.001127628 0.021449590 23 1 0.008045244 0.010353501 0.010177186 24 1 -0.000301054 -0.008951393 0.002444937 ------------------------------------------------------------------- Cartesian Forces: Max 0.126836444 RMS 0.029429273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108487979 RMS 0.017276782 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 0.00310 0.00499 0.00646 0.00702 Eigenvalues --- 0.00761 0.01230 0.01404 0.01605 0.01678 Eigenvalues --- 0.02012 0.02629 0.02819 0.03394 0.03668 Eigenvalues --- 0.04591 0.05237 0.05294 0.05738 0.05820 Eigenvalues --- 0.06159 0.06543 0.07562 0.07725 0.09121 Eigenvalues --- 0.09227 0.10489 0.11981 0.14597 0.15773 Eigenvalues --- 0.15847 0.16000 0.19263 0.19456 0.20657 Eigenvalues --- 0.21811 0.23773 0.24497 0.24863 0.24999 Eigenvalues --- 0.25000 0.25000 0.28353 0.28651 0.29054 Eigenvalues --- 0.29568 0.29888 0.30636 0.30848 0.31873 Eigenvalues --- 0.31887 0.31944 0.32010 0.32023 0.32033 Eigenvalues --- 0.32078 0.33264 0.33338 0.34633 0.48774 Eigenvalues --- 0.50888 0.52601 0.55991 0.93922 0.95692 Eigenvalues --- 0.98719 RFO step: Lambda=-9.30488528D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.04612245 RMS(Int)= 0.00120532 Iteration 2 RMS(Cart)= 0.00135702 RMS(Int)= 0.00048856 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00048856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87122 0.00040 0.00000 0.00351 0.00363 2.87485 R2 2.88217 0.01079 0.00000 0.01412 0.01414 2.89631 R3 2.10947 -0.01484 0.00000 -0.02458 -0.02458 2.08488 R4 2.10826 -0.00925 0.00000 -0.01529 -0.01529 2.09297 R5 2.58169 0.10849 0.00000 0.12617 0.12618 2.70788 R6 2.29156 0.02567 0.00000 0.01623 0.01623 2.30779 R7 2.54961 0.07513 0.00000 0.08539 0.08523 2.63484 R8 2.55206 0.01865 0.00000 0.02503 0.02521 2.57727 R9 2.53196 0.05499 0.00000 0.06041 0.05996 2.59193 R10 2.08589 -0.01012 0.00000 -0.01624 -0.01624 2.06966 R11 2.89872 -0.09043 0.00000 -0.16432 -0.16467 2.73406 R12 2.08462 -0.01224 0.00000 -0.01961 -0.01961 2.06501 R13 3.00984 -0.02981 0.00000 -0.07071 -0.07052 2.93932 R14 2.06275 -0.00356 0.00000 -0.00554 -0.00554 2.05721 R15 2.87181 0.00480 0.00000 0.00289 0.00333 2.87514 R16 2.10802 -0.01301 0.00000 -0.02150 -0.02150 2.08652 R17 2.86712 0.01606 0.00000 0.02747 0.02747 2.89459 R18 2.85815 -0.00374 0.00000 -0.00857 -0.00869 2.84946 R19 2.88550 0.01483 0.00000 0.01937 0.01942 2.90492 R20 2.10783 -0.01227 0.00000 -0.02028 -0.02028 2.08755 R21 2.10702 -0.00773 0.00000 -0.01276 -0.01276 2.09426 R22 2.11077 -0.01225 0.00000 -0.02033 -0.02033 2.09044 R23 2.11051 -0.01452 0.00000 -0.02408 -0.02408 2.08643 R24 2.30415 0.01146 0.00000 0.00746 0.00746 2.31161 R25 2.31176 -0.01983 0.00000 -0.01312 -0.01312 2.29864 A1 1.94804 0.00400 0.00000 0.00419 0.00444 1.95248 A2 1.91679 -0.00679 0.00000 -0.01706 -0.01730 1.89949 A3 1.88281 -0.00001 0.00000 -0.00112 -0.00114 1.88167 A4 1.91034 0.00684 0.00000 0.02256 0.02262 1.93296 A5 1.92807 -0.00361 0.00000 -0.00473 -0.00487 1.92319 A6 1.87629 -0.00080 0.00000 -0.00476 -0.00479 1.87149 A7 2.11859 -0.02107 0.00000 -0.03155 -0.03133 2.08726 A8 2.04064 0.02315 0.00000 0.04089 0.04077 2.08140 A9 2.12391 -0.00208 0.00000 -0.00940 -0.00951 2.11440 A10 2.03910 0.02296 0.00000 0.03282 0.03277 2.07187 A11 2.09338 0.00167 0.00000 0.00948 0.00944 2.10282 A12 2.15063 -0.02461 0.00000 -0.04232 -0.04223 2.10840 A13 2.16589 -0.00433 0.00000 0.00837 0.00771 2.17360 A14 2.11916 -0.00962 0.00000 -0.03601 -0.03569 2.08347 A15 1.99813 0.01395 0.00000 0.02763 0.02795 2.02609 A16 2.07322 -0.00031 0.00000 0.00044 -0.00055 2.07267 A17 2.11684 0.00486 0.00000 0.01222 0.01267 2.12950 A18 2.08337 -0.00410 0.00000 -0.01117 -0.01074 2.07263 A19 2.02509 0.02210 0.00000 0.03185 0.03183 2.05692 A20 2.11664 -0.00848 0.00000 -0.00994 -0.01018 2.10647 A21 2.11509 -0.01226 0.00000 -0.01638 -0.01649 2.09860 A22 1.91653 0.02618 0.00000 0.05201 0.05215 1.96868 A23 1.85641 0.00156 0.00000 0.01502 0.01378 1.87019 A24 1.93065 -0.01648 0.00000 -0.03261 -0.03215 1.89851 A25 1.90986 -0.00479 0.00000 0.00221 0.00136 1.91122 A26 1.93888 -0.00717 0.00000 -0.01953 -0.01965 1.91923 A27 1.90962 0.00107 0.00000 -0.01558 -0.01552 1.89410 A28 2.15549 -0.01512 0.00000 -0.03583 -0.03512 2.12037 A29 2.14856 -0.00266 0.00000 -0.00140 -0.00187 2.14669 A30 1.97825 0.01783 0.00000 0.03726 0.03701 2.01526 A31 1.94062 0.00612 0.00000 0.00131 0.00128 1.94190 A32 1.92982 -0.00674 0.00000 -0.01098 -0.01105 1.91878 A33 1.89779 0.00009 0.00000 0.00012 0.00008 1.89788 A34 1.88477 0.00644 0.00000 0.02443 0.02444 1.90921 A35 1.93034 -0.00444 0.00000 -0.00480 -0.00476 1.92558 A36 1.87970 -0.00180 0.00000 -0.01058 -0.01061 1.86909 A37 1.88516 0.01669 0.00000 0.02865 0.02868 1.91384 A38 1.91090 -0.00264 0.00000 -0.00287 -0.00286 1.90804 A39 1.93740 -0.00492 0.00000 -0.00270 -0.00260 1.93480 A40 1.91700 -0.00482 0.00000 -0.00956 -0.00958 1.90742 A41 1.93636 -0.00687 0.00000 -0.01291 -0.01308 1.92329 A42 1.87713 0.00225 0.00000 -0.00112 -0.00123 1.87590 A43 1.92491 0.02901 0.00000 0.06380 0.06108 1.98599 A44 2.06263 -0.00610 0.00000 -0.00615 -0.00887 2.05377 A45 2.27323 -0.01871 0.00000 -0.03106 -0.03379 2.23944 D1 0.50282 -0.00404 0.00000 -0.00662 -0.00669 0.49614 D2 -2.64892 -0.00453 0.00000 -0.01316 -0.01330 -2.66222 D3 2.62475 0.00262 0.00000 0.01301 0.01292 2.63768 D4 -0.52699 0.00213 0.00000 0.00646 0.00631 -0.52068 D5 -1.61840 -0.00203 0.00000 -0.00260 -0.00263 -1.62103 D6 1.51304 -0.00252 0.00000 -0.00915 -0.00924 1.50379 D7 -0.92639 -0.00178 0.00000 -0.00033 -0.00043 -0.92682 D8 1.16058 0.00076 0.00000 0.00344 0.00343 1.16401 D9 -3.05284 -0.00113 0.00000 -0.00140 -0.00146 -3.05430 D10 -3.05204 -0.00054 0.00000 0.00299 0.00285 -3.04919 D11 -0.96508 0.00200 0.00000 0.00676 0.00671 -0.95837 D12 1.10469 0.00011 0.00000 0.00192 0.00182 1.10651 D13 1.16842 -0.00159 0.00000 -0.00216 -0.00223 1.16618 D14 -3.02780 0.00095 0.00000 0.00160 0.00163 -3.02618 D15 -0.95804 -0.00094 0.00000 -0.00323 -0.00326 -0.96130 D16 3.12394 -0.00124 0.00000 -0.00837 -0.00854 3.11540 D17 -0.00477 -0.00237 0.00000 -0.00692 -0.00688 -0.01165 D18 -0.00701 -0.00087 0.00000 -0.00179 -0.00209 -0.00910 D19 -3.13573 -0.00200 0.00000 -0.00034 -0.00042 -3.13615 D20 3.13273 0.00093 0.00000 0.00287 0.00278 3.13551 D21 -0.00573 0.00077 0.00000 0.00742 0.00728 0.00155 D22 -0.02221 0.00233 0.00000 0.00181 0.00154 -0.02067 D23 3.12252 0.00217 0.00000 0.00636 0.00604 3.12855 D24 3.07715 0.00410 0.00000 0.00829 0.00819 3.08534 D25 -0.01615 0.00223 0.00000 0.00651 0.00659 -0.00957 D26 -0.05071 0.00252 0.00000 0.00923 0.00930 -0.04140 D27 3.13918 0.00064 0.00000 0.00745 0.00770 -3.13631 D28 -0.16020 0.00260 0.00000 0.01450 0.01422 -0.14599 D29 3.13200 -0.00055 0.00000 0.00408 0.00408 3.13608 D30 2.97845 0.00271 0.00000 0.01013 0.00975 2.98820 D31 -0.01253 -0.00044 0.00000 -0.00029 -0.00039 -0.01292 D32 0.38776 -0.00693 0.00000 -0.03283 -0.03259 0.35518 D33 -2.51184 -0.01155 0.00000 -0.05574 -0.05530 -2.56714 D34 -2.90150 -0.00306 0.00000 -0.02058 -0.02075 -2.92226 D35 0.48208 -0.00768 0.00000 -0.04348 -0.04346 0.43861 D36 -0.41335 0.00147 0.00000 0.02298 0.02412 -0.38922 D37 -2.47822 -0.00755 0.00000 -0.01560 -0.01556 -2.49378 D38 1.73283 -0.00083 0.00000 0.01184 0.01215 1.74498 D39 2.48649 0.00664 0.00000 0.04683 0.04763 2.53412 D40 0.42161 -0.00237 0.00000 0.00824 0.00795 0.42956 D41 -1.65052 0.00435 0.00000 0.03568 0.03566 -1.61486 D42 0.26822 -0.00977 0.00000 -0.02930 -0.02899 0.23923 D43 -2.91743 -0.00848 0.00000 -0.02843 -0.02830 -2.94573 D44 2.29973 0.00433 0.00000 0.01988 0.02042 2.32016 D45 -0.88592 0.00563 0.00000 0.02076 0.02112 -0.86480 D46 -1.87310 -0.00210 0.00000 -0.01065 -0.01019 -1.88329 D47 1.22443 -0.00081 0.00000 -0.00978 -0.00950 1.21494 D48 -0.16676 -0.01539 0.00000 -0.06455 -0.06489 -0.23165 D49 2.77204 0.00108 0.00000 0.05020 0.05003 2.82207 D50 1.96638 0.00160 0.00000 -0.03434 -0.03416 1.93222 D51 -1.37800 0.01807 0.00000 0.08041 0.08075 -1.29725 D52 -2.20631 -0.00828 0.00000 -0.05440 -0.05448 -2.26078 D53 0.73250 0.00819 0.00000 0.06035 0.06044 0.79294 D54 -0.46045 0.00464 0.00000 0.00878 0.00869 -0.45177 D55 -2.55401 -0.00301 0.00000 -0.01551 -0.01553 -2.56954 D56 1.66889 0.00307 0.00000 0.00370 0.00361 1.67250 D57 2.72500 0.00371 0.00000 0.00891 0.00892 2.73392 D58 0.63144 -0.00393 0.00000 -0.01538 -0.01530 0.61614 D59 -1.42884 0.00214 0.00000 0.00383 0.00385 -1.42500 D60 0.90186 0.00250 0.00000 -0.00201 -0.00205 0.89981 D61 -1.18124 -0.00149 0.00000 -0.01013 -0.01015 -1.19139 D62 3.02896 0.00305 0.00000 0.00534 0.00521 3.03417 D63 3.02195 0.00215 0.00000 0.00117 0.00121 3.02317 D64 0.93885 -0.00185 0.00000 -0.00696 -0.00689 0.93196 D65 -1.13414 0.00269 0.00000 0.00852 0.00847 -1.12567 D66 -1.20847 0.00130 0.00000 0.00021 0.00021 -1.20826 D67 2.99161 -0.00270 0.00000 -0.00792 -0.00789 2.98372 D68 0.91862 0.00184 0.00000 0.00756 0.00747 0.92609 Item Value Threshold Converged? Maximum Force 0.108488 0.000450 NO RMS Force 0.017277 0.000300 NO Maximum Displacement 0.252375 0.001800 NO RMS Displacement 0.046202 0.001200 NO Predicted change in Energy=-4.776485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027376 0.005784 -0.045853 2 6 0 -0.069331 0.000439 1.474863 3 6 0 1.156715 -0.008633 2.216529 4 6 0 1.097205 0.018608 3.609288 5 6 0 2.192480 0.006687 4.434809 6 6 0 3.498422 -0.221056 3.855258 7 6 0 3.672131 0.036825 2.331233 8 6 0 2.356892 -0.026182 1.568992 9 6 0 2.478903 -0.049133 0.066243 10 6 0 1.235236 -0.675903 -0.584520 11 1 0 1.200491 -1.754691 -0.342203 12 1 0 1.292971 -0.584481 -1.683304 13 1 0 3.375890 -0.621746 -0.230164 14 1 0 2.620883 0.988789 -0.295349 15 1 0 4.358846 -0.737290 1.946148 16 7 0 4.325391 1.408260 2.134561 17 8 0 4.332937 2.100397 3.143141 18 8 0 4.844595 1.637605 1.058721 19 1 0 4.269561 -0.749258 4.413340 20 1 0 2.097906 0.034276 5.523115 21 1 0 0.120878 0.044726 4.104868 22 8 0 -1.150589 0.021837 2.042165 23 1 0 -0.934222 -0.492327 -0.428906 24 1 0 -0.065498 1.060367 -0.382121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521304 0.000000 3 C 2.553557 1.432947 0.000000 4 C 3.824252 2.432469 1.394296 0.000000 5 C 5.000410 3.725199 2.448226 1.371589 0.000000 6 C 5.263210 4.294671 2.866034 2.425651 1.446800 7 C 4.397483 3.838389 2.518441 2.874718 2.572025 8 C 2.879841 2.428194 1.363832 2.398254 2.870717 9 C 2.509385 2.912072 2.524590 3.803531 4.378302 10 C 1.532661 2.529900 2.880502 4.253166 5.155183 11 H 2.166738 2.827483 3.098023 4.332383 5.187132 12 H 2.184714 3.488842 3.944473 5.330438 6.212078 13 H 3.465542 3.894069 3.359606 4.510415 4.853593 14 H 2.835811 3.368640 3.073788 4.302213 4.849995 15 H 4.874338 4.513879 3.295101 3.738411 3.382319 16 N 5.066333 4.661624 3.472004 3.811448 3.435820 17 O 5.793912 5.154894 3.923647 3.875706 3.260917 18 O 5.255381 5.196167 4.201319 4.813468 4.592557 19 H 6.238443 5.293645 3.881278 3.361542 2.210471 20 H 5.960792 4.591993 3.438196 2.159718 1.092755 21 H 4.153551 2.637246 2.154444 1.095215 2.098057 22 O 2.371009 1.221232 2.314083 2.740157 4.111093 23 H 1.103273 2.148300 3.406509 4.549149 5.803534 24 H 1.107553 2.138189 3.064236 4.285846 5.423239 6 7 8 9 10 6 C 0.000000 7 C 1.555420 0.000000 8 C 2.562826 1.521458 0.000000 9 C 3.927546 2.561516 1.507869 0.000000 10 C 5.004051 3.866271 2.513536 1.537218 0.000000 11 H 5.025057 4.057806 2.824478 2.170275 1.106214 12 H 5.972584 4.707752 3.467140 2.180354 1.104091 13 H 4.106852 2.661245 2.151747 1.104684 2.170460 14 H 4.411501 2.985011 2.139071 1.108237 2.185140 15 H 2.156740 1.104139 2.157716 2.746232 4.020570 16 N 2.509850 1.531751 2.500496 3.132324 4.613696 17 O 2.567619 2.313911 3.302277 4.186314 5.585611 18 O 3.617654 2.357213 3.035989 3.070277 4.591300 19 H 1.088627 2.304349 3.503064 4.753303 5.847317 20 H 2.192803 3.558975 3.963056 5.470792 6.209006 21 H 3.397168 3.969539 3.381635 4.677562 4.873547 22 O 4.995959 4.831398 3.539579 4.133100 3.616418 23 H 6.170574 5.396003 3.878185 3.477213 2.182765 24 H 5.683216 4.730728 3.294754 2.811760 2.178878 11 12 13 14 15 11 H 0.000000 12 H 1.782273 0.000000 13 H 2.455296 2.539991 0.000000 14 H 3.089723 2.482931 1.779917 0.000000 15 H 4.030739 4.753510 2.390792 3.320267 0.000000 16 N 5.089560 5.267132 3.257974 2.997627 2.154066 17 O 6.068076 6.304327 4.439052 3.998752 3.079924 18 O 5.172017 5.007036 2.987137 2.683164 2.581396 19 H 5.748503 6.786480 4.730438 5.283058 2.468837 20 H 6.197395 7.277586 5.929909 5.919385 4.301378 21 H 4.917307 5.939078 5.461849 5.148125 4.819958 22 O 3.790625 4.496412 5.105554 4.541251 5.562316 23 H 2.481548 2.557810 4.316632 3.853610 5.806673 24 H 3.086887 2.498808 3.833502 2.688734 5.312929 16 17 18 19 20 16 N 0.000000 17 O 1.223252 0.000000 18 O 1.216389 2.195627 0.000000 19 H 3.138604 3.120569 4.157072 0.000000 20 H 4.281567 3.863740 5.481402 2.561564 0.000000 21 H 4.839345 4.784573 5.842069 4.235226 2.433141 22 O 5.649519 5.966709 6.286501 5.966162 4.761291 23 H 6.152001 6.872023 6.335958 7.112856 6.700572 24 H 5.072930 5.731959 5.149586 6.712967 6.372204 21 22 23 24 21 H 0.000000 22 O 2.423200 0.000000 23 H 4.685806 2.533253 0.000000 24 H 4.604273 2.851864 1.779811 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 -2.770752 -0.914544 -0.360655 2 6 0 -2.209946 0.499518 -0.343544 3 6 0 -0.842372 0.713931 0.026734 4 6 0 -0.338668 2.013891 0.005592 5 6 0 0.946219 2.355571 0.342602 6 6 0 1.804839 1.346859 0.924412 7 6 0 1.426305 -0.145439 0.702848 8 6 0 -0.047122 -0.337603 0.375863 9 6 0 -0.538064 -1.762927 0.408998 10 6 0 -2.055901 -1.824391 0.644440 11 1 0 -2.280399 -1.482090 1.672126 12 1 0 -2.413512 -2.865213 0.555995 13 1 0 -0.019926 -2.321309 1.209041 14 1 0 -0.277251 -2.251749 -0.550803 15 1 0 1.670598 -0.685176 1.634582 16 7 0 2.291032 -0.710770 -0.428040 17 8 0 2.880708 0.144988 -1.073257 18 8 0 2.385139 -1.920276 -0.516595 19 1 0 2.560906 1.617407 1.659446 20 1 0 1.299245 3.389094 0.306323 21 1 0 -0.994700 2.839476 -0.290259 22 8 0 -2.931233 1.431538 -0.663688 23 1 0 -3.852504 -0.871257 -0.148163 24 1 0 -2.653818 -1.312980 -1.387422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1154069 0.5987140 0.4396907 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 889.4405198479 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= 7.08D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.000568 -0.002984 0.014892 Ang= -1.74 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) = -667.068462570 A.U. after 16 cycles NFock= 16 Conv=0.85D-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 0.002424423 -0.001840146 -0.006205202 2 6 -0.056115202 -0.001801292 -0.033222754 3 6 0.025883828 -0.003154363 0.001106926 4 6 -0.020569388 0.012246979 0.019520787 5 6 0.078538325 -0.013522280 0.002650509 6 6 -0.055395672 0.011728187 -0.005938163 7 6 -0.018918668 -0.042662295 0.033243363 8 6 0.024242206 0.009620277 -0.021383164 9 6 0.002876017 -0.005363625 0.000173088 10 6 -0.004689021 -0.000896715 -0.002249169 11 1 0.001358677 0.005507657 -0.002654812 12 1 0.000976247 -0.000669056 0.007117559 13 1 -0.002004236 0.007135418 0.002833786 14 1 0.000810148 -0.003702454 0.000722756 15 1 -0.000493027 0.009511482 -0.002453701 16 7 0.018807779 0.004373977 0.002606905 17 8 -0.000898068 0.005306373 -0.004544483 18 8 -0.008715314 -0.000621258 0.004918592 19 1 0.006069564 0.014175280 0.001967357 20 1 -0.001714092 -0.005818568 -0.005198608 21 1 0.000083442 -0.000755489 -0.008796284 22 8 0.004568609 0.000302515 0.008989672 23 1 0.003428483 0.005043772 0.005239352 24 1 -0.000555062 -0.004144376 0.001555686 ------------------------------------------------------------------- Cartesian Forces: Max 0.078538325 RMS 0.017235923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054340922 RMS 0.008421331 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= -4.75D-02 DEPred=-4.78D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.0454D-01 1.0673D+00 Trust test= 9.95D-01 RLast= 3.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00293 0.00312 0.00598 0.00692 Eigenvalues --- 0.00756 0.01202 0.01365 0.01601 0.01650 Eigenvalues --- 0.02013 0.02622 0.02821 0.03400 0.03586 Eigenvalues --- 0.04516 0.04985 0.05171 0.05693 0.06090 Eigenvalues --- 0.06128 0.06466 0.07775 0.07907 0.09197 Eigenvalues --- 0.09322 0.10542 0.12079 0.15045 0.15620 Eigenvalues --- 0.15962 0.16117 0.19164 0.19390 0.20607 Eigenvalues --- 0.21390 0.21994 0.24241 0.24639 0.24913 Eigenvalues --- 0.24999 0.25580 0.27499 0.28600 0.29013 Eigenvalues --- 0.29584 0.29890 0.30579 0.30867 0.31876 Eigenvalues --- 0.31897 0.31964 0.32013 0.32029 0.32058 Eigenvalues --- 0.32103 0.33283 0.33384 0.34635 0.49486 Eigenvalues --- 0.50725 0.53853 0.57594 0.93856 0.95947 Eigenvalues --- 1.00376 RFO step: Lambda=-2.14836197D-02 EMin= 2.30112777D-03 Quartic linear search produced a step of 1.03076. Iteration 1 RMS(Cart)= 0.06363495 RMS(Int)= 0.02027204 Iteration 2 RMS(Cart)= 0.01752542 RMS(Int)= 0.00202854 Iteration 3 RMS(Cart)= 0.00066181 RMS(Int)= 0.00189457 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00189457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87485 -0.00198 0.00374 -0.01451 -0.01047 2.86438 R2 2.89631 0.00435 0.01457 -0.00330 0.01123 2.90754 R3 2.08488 -0.00691 -0.02534 -0.00129 -0.02663 2.05826 R4 2.09297 -0.00440 -0.01576 -0.00133 -0.01709 2.07589 R5 2.70788 0.04501 0.13007 -0.01435 0.11553 2.82341 R6 2.30779 0.00014 0.01673 -0.02231 -0.00558 2.30221 R7 2.63484 0.02299 0.08785 -0.03747 0.04936 2.68420 R8 2.57727 0.00881 0.02599 0.00048 0.02655 2.60382 R9 2.59193 0.02768 0.06181 0.01080 0.07103 2.66296 R10 2.06966 -0.00407 -0.01674 0.00273 -0.01401 2.05565 R11 2.73406 -0.05434 -0.16973 -0.08366 -0.25411 2.47995 R12 2.06501 -0.00518 -0.02021 0.00191 -0.01831 2.04670 R13 2.93932 -0.02127 -0.07269 -0.05690 -0.12848 2.81084 R14 2.05721 -0.00157 -0.00571 0.00019 -0.00552 2.05169 R15 2.87514 0.00019 0.00343 -0.01406 -0.00913 2.86600 R16 2.08652 -0.00612 -0.02216 -0.00148 -0.02363 2.06288 R17 2.89459 0.01165 0.02831 0.02656 0.05487 2.94946 R18 2.84946 -0.00481 -0.00895 -0.01723 -0.02647 2.82299 R19 2.90492 0.00632 0.02002 -0.00191 0.01868 2.92360 R20 2.08755 -0.00609 -0.02090 -0.00320 -0.02410 2.06345 R21 2.09426 -0.00360 -0.01315 -0.00066 -0.01381 2.08045 R22 2.09044 -0.00600 -0.02095 -0.00274 -0.02369 2.06675 R23 2.08643 -0.00709 -0.02482 -0.00314 -0.02796 2.05847 R24 2.31161 -0.00075 0.00769 -0.01191 -0.00422 2.30739 R25 2.29864 -0.00819 -0.01353 0.00147 -0.01206 2.28658 A1 1.95248 0.00231 0.00457 0.00334 0.00874 1.96122 A2 1.89949 -0.00377 -0.01783 -0.00689 -0.02559 1.87391 A3 1.88167 -0.00042 -0.00117 -0.00816 -0.00937 1.87230 A4 1.93296 0.00353 0.02331 0.00711 0.03096 1.96392 A5 1.92319 -0.00141 -0.00502 0.00647 0.00060 1.92379 A6 1.87149 -0.00048 -0.00494 -0.00265 -0.00787 1.86362 A7 2.08726 -0.01131 -0.03229 -0.01621 -0.04836 2.03890 A8 2.08140 0.01726 0.04202 0.05111 0.09290 2.17430 A9 2.11440 -0.00596 -0.00981 -0.03508 -0.04498 2.06941 A10 2.07187 0.00486 0.03378 -0.03954 -0.00477 2.06710 A11 2.10282 0.00390 0.00973 0.02264 0.03247 2.13529 A12 2.10840 -0.00875 -0.04353 0.01700 -0.02765 2.08075 A13 2.17360 -0.00455 0.00795 -0.01597 -0.01179 2.16181 A14 2.08347 -0.00582 -0.03678 -0.02214 -0.05746 2.02602 A15 2.02609 0.01036 0.02881 0.03781 0.06777 2.09386 A16 2.07267 0.00070 -0.00056 0.01576 0.01160 2.08427 A17 2.12950 -0.00144 0.01306 -0.04280 -0.02830 2.10120 A18 2.07263 0.00100 -0.01107 0.02995 0.02021 2.09284 A19 2.05692 0.01213 0.03281 0.03149 0.05976 2.11667 A20 2.10647 -0.00314 -0.01049 0.01639 0.00018 2.10664 A21 2.09860 -0.00808 -0.01699 -0.01664 -0.03934 2.05926 A22 1.96868 0.01271 0.05376 0.01978 0.07105 2.03973 A23 1.87019 0.00198 0.01420 0.05089 0.05776 1.92795 A24 1.89851 -0.00610 -0.03313 0.00291 -0.02557 1.87294 A25 1.91122 -0.00089 0.00140 0.03182 0.02558 1.93679 A26 1.91923 -0.00599 -0.02025 -0.04609 -0.06746 1.85177 A27 1.89410 -0.00198 -0.01600 -0.06052 -0.07577 1.81833 A28 2.12037 -0.00967 -0.03620 -0.02407 -0.05902 2.06136 A29 2.14669 -0.00283 -0.00193 -0.00856 -0.01180 2.13489 A30 2.01526 0.01253 0.03815 0.03285 0.07102 2.08628 A31 1.94190 0.00206 0.00132 -0.00228 -0.00122 1.94067 A32 1.91878 -0.00260 -0.01139 0.00901 -0.00278 1.91599 A33 1.89788 -0.00027 0.00008 -0.00941 -0.00944 1.88843 A34 1.90921 0.00382 0.02519 0.01592 0.04096 1.95017 A35 1.92558 -0.00164 -0.00491 0.00056 -0.00415 1.92142 A36 1.86909 -0.00156 -0.01093 -0.01431 -0.02531 1.84378 A37 1.91384 0.00828 0.02956 0.00902 0.03835 1.95219 A38 1.90804 -0.00108 -0.00295 0.00802 0.00510 1.91313 A39 1.93480 -0.00217 -0.00268 -0.00119 -0.00340 1.93140 A40 1.90742 -0.00235 -0.00988 -0.00152 -0.01159 1.89583 A41 1.92329 -0.00379 -0.01348 -0.00944 -0.02336 1.89992 A42 1.87590 0.00090 -0.00127 -0.00507 -0.00675 1.86915 A43 1.98599 0.01002 0.06296 -0.02138 0.03839 2.02437 A44 2.05377 -0.00611 -0.00914 -0.02340 -0.03573 2.01804 A45 2.23944 -0.00327 -0.03483 0.03879 0.00077 2.24021 D1 0.49614 -0.00179 -0.00689 0.01089 0.00336 0.49950 D2 -2.66222 -0.00219 -0.01371 -0.00170 -0.01678 -2.67900 D3 2.63768 0.00158 0.01332 0.01731 0.03032 2.66800 D4 -0.52068 0.00118 0.00650 0.00472 0.01018 -0.51050 D5 -1.62103 -0.00119 -0.00271 0.00620 0.00348 -1.61755 D6 1.50379 -0.00158 -0.00953 -0.00639 -0.01666 1.48713 D7 -0.92682 -0.00114 -0.00044 -0.00010 -0.00093 -0.92774 D8 1.16401 0.00037 0.00354 0.00844 0.01210 1.17611 D9 -3.05430 -0.00051 -0.00150 0.00649 0.00492 -3.04938 D10 -3.04919 -0.00039 0.00294 0.00140 0.00368 -3.04552 D11 -0.95837 0.00112 0.00692 0.00995 0.01671 -0.94166 D12 1.10651 0.00024 0.00188 0.00799 0.00952 1.11604 D13 1.16618 -0.00111 -0.00230 -0.00384 -0.00662 1.15957 D14 -3.02618 0.00039 0.00168 0.00471 0.00642 -3.01976 D15 -0.96130 -0.00048 -0.00336 0.00275 -0.00077 -0.96207 D16 3.11540 -0.00072 -0.00880 -0.01138 -0.02152 3.09388 D17 -0.01165 -0.00140 -0.00709 -0.01953 -0.02640 -0.03805 D18 -0.00910 -0.00054 -0.00215 0.00060 -0.00401 -0.01311 D19 -3.13615 -0.00122 -0.00044 -0.00755 -0.00889 3.13814 D20 3.13551 -0.00014 0.00287 -0.02074 -0.01714 3.11837 D21 0.00155 0.00077 0.00751 0.02835 0.03420 0.03575 D22 -0.02067 0.00065 0.00158 -0.01252 -0.01190 -0.03257 D23 3.12855 0.00156 0.00622 0.03657 0.03944 -3.11519 D24 3.08534 0.00231 0.00845 0.01772 0.02563 3.11097 D25 -0.00957 0.00126 0.00679 0.01080 0.01815 0.00859 D26 -0.04140 0.00150 0.00959 0.00987 0.02051 -0.02089 D27 -3.13631 0.00045 0.00793 0.00295 0.01304 -3.12327 D28 -0.14599 0.00273 0.01465 0.07791 0.09003 -0.05596 D29 3.13608 0.00040 0.00420 0.05111 0.05551 -3.09159 D30 2.98820 0.00178 0.01005 0.03006 0.03629 3.02449 D31 -0.01292 -0.00054 -0.00040 0.00326 0.00177 -0.01115 D32 0.35518 -0.00558 -0.03359 -0.12932 -0.16135 0.19383 D33 -2.56714 -0.00930 -0.05700 -0.28648 -0.34246 -2.90960 D34 -2.92226 -0.00353 -0.02139 -0.10932 -0.13095 -3.05321 D35 0.43861 -0.00725 -0.04480 -0.26648 -0.31206 0.12655 D36 -0.38922 0.00343 0.02487 0.11789 0.14938 -0.23984 D37 -2.49378 -0.00450 -0.01603 0.03219 0.01789 -2.47589 D38 1.74498 -0.00006 0.01252 0.07446 0.09064 1.83562 D39 2.53412 0.00777 0.04910 0.27860 0.33047 2.86459 D40 0.42956 -0.00016 0.00820 0.19290 0.19897 0.62854 D41 -1.61486 0.00427 0.03676 0.23517 0.27172 -1.34314 D42 0.23923 -0.00605 -0.02988 -0.06538 -0.09292 0.14630 D43 -2.94573 -0.00540 -0.02917 -0.05987 -0.08764 -3.03337 D44 2.32016 0.00399 0.02105 0.03306 0.05792 2.37808 D45 -0.86480 0.00463 0.02177 0.03857 0.06321 -0.80160 D46 -1.88329 -0.00263 -0.01050 -0.04961 -0.05721 -1.94050 D47 1.21494 -0.00199 -0.00979 -0.04411 -0.05192 1.16302 D48 -0.23165 -0.00623 -0.06689 0.05085 -0.01720 -0.24885 D49 2.82207 0.00063 0.05156 -0.01268 0.03780 2.85986 D50 1.93222 0.00165 -0.03521 0.04732 0.01172 1.94394 D51 -1.29725 0.00851 0.08324 -0.01621 0.06672 -1.23053 D52 -2.26078 -0.00420 -0.05615 0.02181 -0.03290 -2.29368 D53 0.79294 0.00266 0.06230 -0.04171 0.02210 0.81504 D54 -0.45177 0.00244 0.00895 0.00742 0.01578 -0.43599 D55 -2.56954 -0.00198 -0.01601 -0.01722 -0.03348 -2.60302 D56 1.67250 0.00153 0.00372 0.00037 0.00363 1.67613 D57 2.73392 0.00197 0.00920 0.00222 0.01143 2.74535 D58 0.61614 -0.00246 -0.01577 -0.02242 -0.03782 0.57832 D59 -1.42500 0.00105 0.00397 -0.00482 -0.00072 -1.42571 D60 0.89981 0.00063 -0.00211 -0.01231 -0.01443 0.88539 D61 -1.19139 -0.00165 -0.01046 -0.02668 -0.03713 -1.22852 D62 3.03417 0.00090 0.00537 -0.01402 -0.00911 3.02506 D63 3.02317 0.00128 0.00125 0.00824 0.00975 3.03291 D64 0.93196 -0.00100 -0.00710 -0.00613 -0.01296 0.91901 D65 -1.12567 0.00156 0.00874 0.00653 0.01507 -1.11060 D66 -1.20826 0.00071 0.00022 0.00071 0.00100 -1.20726 D67 2.98372 -0.00157 -0.00813 -0.01367 -0.02171 2.96202 D68 0.92609 0.00099 0.00770 -0.00100 0.00632 0.93241 Item Value Threshold Converged? Maximum Force 0.054341 0.000450 NO RMS Force 0.008421 0.000300 NO Maximum Displacement 0.613142 0.001800 NO RMS Displacement 0.077127 0.001200 NO Predicted change in Energy=-3.083194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051648 0.027424 -0.067931 2 6 0 -0.135237 -0.006197 1.445155 3 6 0 1.158912 -0.027023 2.191503 4 6 0 1.121510 0.000883 3.611153 5 6 0 2.269096 -0.041835 4.427852 6 6 0 3.450727 -0.175437 3.872770 7 6 0 3.633361 -0.038727 2.402939 8 6 0 2.378591 -0.060855 1.551345 9 6 0 2.499174 -0.068429 0.062376 10 6 0 1.225557 -0.646430 -0.598944 11 1 0 1.184548 -1.720721 -0.398080 12 1 0 1.303557 -0.525316 -1.678671 13 1 0 3.394083 -0.619945 -0.233049 14 1 0 2.663712 0.966682 -0.274539 15 1 0 4.364558 -0.763572 2.040160 16 7 0 4.306870 1.345508 2.145379 17 8 0 4.300157 2.126654 3.083807 18 8 0 4.800134 1.491785 1.050201 19 1 0 4.320240 -0.424797 4.473211 20 1 0 2.173462 -0.064012 5.506461 21 1 0 0.132267 0.001241 4.063604 22 8 0 -1.174105 0.019885 2.080981 23 1 0 -0.958927 -0.435286 -0.454020 24 1 0 -0.079280 1.082419 -0.372807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515766 0.000000 3 C 2.563876 1.494085 0.000000 4 C 3.861692 2.504198 1.420417 0.000000 5 C 5.059912 3.831262 2.496795 1.409176 0.000000 6 C 5.276069 4.333716 2.846243 2.350486 1.312332 7 C 4.437213 3.888539 2.483493 2.787606 2.441618 8 C 2.921628 2.516663 1.377883 2.413892 2.878653 9 C 2.555946 2.975915 2.516186 3.807437 4.371615 10 C 1.538606 2.537716 2.859143 4.260840 5.169447 11 H 2.166378 2.842348 3.094384 4.363696 5.223459 12 H 2.176369 3.478204 3.904800 5.319047 6.201261 13 H 3.509902 3.955902 3.350522 4.508648 4.829472 14 H 2.880637 3.426071 3.055034 4.290660 4.825486 15 H 4.957076 4.601718 3.292655 3.683718 3.257750 16 N 5.062881 4.695715 3.434473 3.755400 3.359602 17 O 5.768745 5.187192 3.911771 3.860155 3.260983 18 O 5.189832 5.172797 4.107047 4.723721 4.490731 19 H 6.319800 5.403297 3.918980 3.340093 2.087081 20 H 6.002776 4.672006 3.466933 2.168642 1.083067 21 H 4.135709 2.632088 2.135313 1.087802 2.168081 22 O 2.424416 1.218278 2.336105 2.758919 4.167403 23 H 1.089184 2.114107 3.413314 4.587384 5.865800 24 H 1.098511 2.119718 3.056087 4.299251 5.461240 6 7 8 9 10 6 C 0.000000 7 C 1.487430 0.000000 8 C 2.559613 1.516624 0.000000 9 C 3.928868 2.601057 1.493862 0.000000 10 C 5.016915 3.895911 2.509208 1.547103 0.000000 11 H 5.075789 4.083074 2.825093 2.161095 1.093677 12 H 5.962487 4.724859 3.435757 2.160901 1.089295 13 H 4.130199 2.709889 2.127879 1.091929 2.199337 14 H 4.373100 3.019926 2.114469 1.100927 2.185328 15 H 2.130599 1.091632 2.162595 2.806156 4.102672 16 N 2.455633 1.560788 2.459470 3.099336 4.581879 17 O 2.577522 2.365814 3.290297 4.146200 5.541283 18 O 3.545056 2.352387 2.919881 2.950336 4.479870 19 H 1.085708 2.215147 3.527003 4.785263 5.945833 20 H 2.076720 3.429838 3.960433 5.453821 6.205941 21 H 3.328635 3.875186 3.370649 4.649400 4.832610 22 O 4.963640 4.818591 3.592866 4.192319 3.658464 23 H 6.183339 5.422968 3.911612 3.515638 2.199444 24 H 5.662868 4.769218 3.324240 2.856967 2.177765 11 12 13 14 15 11 H 0.000000 12 H 1.755868 0.000000 13 H 2.474063 2.543438 0.000000 14 H 3.070069 2.459200 1.747155 0.000000 15 H 4.119905 4.822468 2.475869 3.353281 0.000000 16 N 5.061605 5.209917 3.217624 2.949488 2.112491 17 O 6.052508 6.220430 4.400717 3.911774 3.073558 18 O 5.048780 4.872524 2.843081 2.568067 2.501276 19 H 5.936451 6.852454 4.800493 5.217416 2.456923 20 H 6.211782 7.252286 5.894145 5.892592 4.159991 21 H 4.896843 5.884123 5.430152 5.114663 4.753058 22 O 3.839101 4.535531 5.160665 4.601494 5.593949 23 H 2.499991 2.574239 4.362525 3.888604 5.887971 24 H 3.074979 2.490448 3.870637 2.747191 5.383103 16 17 18 19 20 16 N 0.000000 17 O 1.221016 0.000000 18 O 1.210008 2.188284 0.000000 19 H 2.924544 2.905297 3.952288 0.000000 20 H 4.223156 3.897577 5.401681 2.409652 0.000000 21 H 4.786852 4.780031 5.752504 4.229469 2.500515 22 O 5.639372 5.950772 6.238632 6.009020 4.790319 23 H 6.136507 6.836499 6.256442 7.221309 6.743666 24 H 5.064464 5.676097 5.099139 6.716500 6.399605 21 22 23 24 21 H 0.000000 22 O 2.374394 0.000000 23 H 4.667996 2.584514 0.000000 24 H 4.571153 2.889412 1.756076 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 -2.796908 -0.893140 -0.370753 2 6 0 -2.264532 0.525707 -0.339134 3 6 0 -0.830891 0.699413 0.043997 4 6 0 -0.280255 2.008656 0.027628 5 6 0 1.047734 2.306579 0.392956 6 6 0 1.825549 1.346479 0.835029 7 6 0 1.423901 -0.081972 0.731812 8 6 0 -0.028834 -0.363179 0.399195 9 6 0 -0.529429 -1.770549 0.417632 10 6 0 -2.062892 -1.816136 0.617481 11 1 0 -2.290681 -1.511438 1.642860 12 1 0 -2.401972 -2.845342 0.506468 13 1 0 -0.004196 -2.339483 1.187538 14 1 0 -0.258418 -2.244448 -0.538408 15 1 0 1.733989 -0.630957 1.622946 16 7 0 2.262705 -0.718176 -0.420451 17 8 0 2.836561 0.065632 -1.160192 18 8 0 2.288250 -1.927707 -0.442874 19 1 0 2.769084 1.576639 1.320344 20 1 0 1.396055 3.332048 0.403961 21 1 0 -0.964773 2.812134 -0.235378 22 8 0 -2.911615 1.513800 -0.637727 23 1 0 -3.867745 -0.842953 -0.178116 24 1 0 -2.676506 -1.263928 -1.397761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1177228 0.6032869 0.4418908 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 891.8881811722 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= 5.69D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999963 0.000865 -0.003921 0.007656 Ang= 0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.092638946 A.U. after 16 cycles NFock= 16 Conv=0.92D-08 -V/T= 2.0089 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 0.003263446 -0.000900270 0.002632745 2 6 -0.013995180 0.001849381 -0.001496667 3 6 0.007626220 -0.000432971 0.013349916 4 6 -0.009511476 0.001151411 -0.009225134 5 6 -0.041769016 -0.000123312 0.028082465 6 6 0.047040791 -0.007494448 -0.021742020 7 6 -0.009773581 -0.013194086 0.000733548 8 6 0.009488946 0.004298478 -0.000829132 9 6 -0.005618116 -0.003630905 0.002716802 10 6 -0.000417149 0.001576989 0.003770192 11 1 0.000000653 -0.001904712 -0.000522834 12 1 -0.000343464 0.000445064 -0.002389352 13 1 0.001468881 -0.000130376 -0.001752964 14 1 0.000415084 0.001337853 -0.000290236 15 1 0.001490904 -0.000365590 -0.002799123 16 7 0.010967458 0.010674753 0.005518339 17 8 -0.000920634 -0.001843431 -0.005574309 18 8 0.000573640 0.002191753 -0.003677274 19 1 0.003592772 0.006477496 -0.000850771 20 1 -0.004038182 -0.001410513 0.001699124 21 1 -0.001117791 0.002068340 -0.000178062 22 8 0.003918472 -0.001035466 -0.004577721 23 1 -0.001949762 -0.001118258 -0.002451725 24 1 -0.000392917 0.001512819 -0.000145807 ------------------------------------------------------------------- Cartesian Forces: Max 0.047040791 RMS 0.009743985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056861546 RMS 0.005584081 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= -2.42D-02 DEPred=-3.08D-02 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 8.68D-01 DXNew= 8.4853D-01 2.6048D+00 Trust test= 7.84D-01 RLast= 8.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00251 0.00309 0.00446 0.00676 Eigenvalues --- 0.00752 0.01130 0.01276 0.01526 0.01590 Eigenvalues --- 0.02013 0.02621 0.02832 0.03380 0.03467 Eigenvalues --- 0.04356 0.04376 0.05055 0.05605 0.05994 Eigenvalues --- 0.06235 0.06976 0.08025 0.08225 0.09288 Eigenvalues --- 0.09484 0.10603 0.12223 0.15068 0.15959 Eigenvalues --- 0.16055 0.16581 0.19068 0.19268 0.20754 Eigenvalues --- 0.21286 0.22246 0.24249 0.24674 0.24937 Eigenvalues --- 0.24997 0.25928 0.28660 0.28960 0.29349 Eigenvalues --- 0.29608 0.29893 0.30861 0.31868 0.31883 Eigenvalues --- 0.31945 0.32009 0.32022 0.32029 0.32078 Eigenvalues --- 0.33277 0.33347 0.34631 0.40704 0.47207 Eigenvalues --- 0.50813 0.52848 0.57881 0.93915 0.96020 Eigenvalues --- 1.00584 RFO step: Lambda=-1.41465551D-02 EMin= 2.30083010D-03 Quartic linear search produced a step of -0.11044. Iteration 1 RMS(Cart)= 0.05172698 RMS(Int)= 0.00327449 Iteration 2 RMS(Cart)= 0.00329055 RMS(Int)= 0.00115307 Iteration 3 RMS(Cart)= 0.00001229 RMS(Int)= 0.00115299 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86438 -0.00189 0.00116 -0.00581 -0.00465 2.85974 R2 2.90754 -0.00198 -0.00124 -0.00554 -0.00662 2.90093 R3 2.05826 0.00297 0.00294 0.00378 0.00672 2.06498 R4 2.07589 0.00150 0.00189 0.00146 0.00335 2.07923 R5 2.82341 0.01170 -0.01276 0.03051 0.01773 2.84114 R6 2.30221 -0.00575 0.00062 -0.00604 -0.00543 2.29678 R7 2.68420 -0.00478 -0.00545 -0.00295 -0.00820 2.67600 R8 2.60382 0.00967 -0.00293 0.01636 0.01349 2.61731 R9 2.66296 0.00700 -0.00784 0.01791 0.01022 2.67317 R10 2.05565 0.00094 0.00155 0.00053 0.00208 2.05773 R11 2.47995 0.05686 0.02806 0.11623 0.14424 2.62419 R12 2.04670 0.00208 0.00202 0.00258 0.00460 2.05130 R13 2.81084 0.00272 0.01419 -0.00909 0.00481 2.81565 R14 2.05169 0.00092 0.00061 0.00137 0.00198 2.05367 R15 2.86600 -0.00023 0.00101 -0.00348 -0.00255 2.86345 R16 2.06288 0.00217 0.00261 0.00224 0.00485 2.06774 R17 2.94946 0.01497 -0.00606 0.04420 0.03814 2.98760 R18 2.82299 0.00005 0.00292 -0.00387 -0.00096 2.82203 R19 2.92360 -0.00076 -0.00206 -0.00181 -0.00396 2.91964 R20 2.06345 0.00174 0.00266 0.00114 0.00380 2.06725 R21 2.08045 0.00141 0.00153 0.00164 0.00316 2.08361 R22 2.06675 0.00177 0.00262 0.00129 0.00390 2.07065 R23 2.05847 0.00239 0.00309 0.00223 0.00532 2.06378 R24 2.30739 -0.00546 0.00047 -0.00536 -0.00489 2.30249 R25 2.28658 0.00383 0.00133 0.00211 0.00345 2.29003 A1 1.96122 0.00108 -0.00097 -0.00002 -0.00112 1.96010 A2 1.87391 0.00087 0.00283 0.00398 0.00687 1.88077 A3 1.87230 -0.00091 0.00103 -0.00368 -0.00258 1.86972 A4 1.96392 -0.00139 -0.00342 -0.00109 -0.00458 1.95933 A5 1.92379 0.00033 -0.00007 0.00424 0.00431 1.92810 A6 1.86362 -0.00001 0.00087 -0.00379 -0.00289 1.86073 A7 2.03890 0.00010 0.00534 -0.00427 0.00103 2.03993 A8 2.17430 -0.00216 -0.01026 0.00552 -0.00471 2.16959 A9 2.06941 0.00207 0.00497 -0.00107 0.00390 2.07332 A10 2.06710 -0.00517 0.00053 -0.01809 -0.01745 2.04966 A11 2.13529 -0.00200 -0.00359 0.00202 -0.00160 2.13370 A12 2.08075 0.00717 0.00305 0.01616 0.01909 2.09983 A13 2.16181 -0.00204 0.00130 -0.00482 -0.00365 2.15817 A14 2.02602 0.00035 0.00635 -0.01068 -0.00421 2.02181 A15 2.09386 0.00171 -0.00749 0.01506 0.00769 2.10155 A16 2.08427 -0.00543 -0.00128 -0.00887 -0.01090 2.07337 A17 2.10120 -0.00101 0.00313 -0.01370 -0.01069 2.09051 A18 2.09284 0.00655 -0.00223 0.02742 0.02509 2.11793 A19 2.11667 -0.00372 -0.00660 0.00066 -0.00776 2.10892 A20 2.10664 0.00464 -0.00002 0.01760 0.01717 2.12381 A21 2.05926 -0.00091 0.00434 -0.01446 -0.01040 2.04886 A22 2.03973 -0.00184 -0.00785 0.01051 0.00244 2.04217 A23 1.92795 0.00105 -0.00638 0.02408 0.01881 1.94677 A24 1.87294 0.00243 0.00282 0.00081 0.00276 1.87570 A25 1.93679 0.00087 -0.00282 0.00892 0.00640 1.94319 A26 1.85177 0.00010 0.00745 -0.01184 -0.00376 1.84802 A27 1.81833 -0.00275 0.00837 -0.04145 -0.03319 1.78514 A28 2.06136 0.00612 0.00652 0.00900 0.01515 2.07651 A29 2.13489 -0.00402 0.00130 -0.01287 -0.01143 2.12346 A30 2.08628 -0.00209 -0.00784 0.00423 -0.00343 2.08286 A31 1.94067 0.00423 0.00014 0.01233 0.01253 1.95320 A32 1.91599 -0.00087 0.00031 0.00582 0.00607 1.92207 A33 1.88843 -0.00129 0.00104 -0.00863 -0.00758 1.88086 A34 1.95017 -0.00138 -0.00452 0.00490 0.00039 1.95056 A35 1.92142 -0.00117 0.00046 -0.00536 -0.00504 1.91638 A36 1.84378 0.00023 0.00280 -0.01073 -0.00791 1.83586 A37 1.95219 0.00107 -0.00424 0.00473 0.00048 1.95267 A38 1.91313 0.00053 -0.00056 0.00687 0.00628 1.91942 A39 1.93140 -0.00134 0.00038 -0.00611 -0.00576 1.92564 A40 1.89583 -0.00017 0.00128 0.00319 0.00451 1.90034 A41 1.89992 -0.00010 0.00258 -0.00429 -0.00172 1.89821 A42 1.86915 -0.00003 0.00075 -0.00470 -0.00391 1.86524 A43 2.02437 0.00125 -0.00424 0.01086 -0.00065 2.02372 A44 2.01804 0.00087 0.00395 -0.00016 -0.00349 2.01455 A45 2.24021 -0.00203 -0.00009 -0.00342 -0.01093 2.22928 D1 0.49950 0.00023 -0.00037 0.00822 0.00794 0.50744 D2 -2.67900 0.00059 0.00185 0.01370 0.01585 -2.66315 D3 2.66800 -0.00020 -0.00335 0.00966 0.00628 2.67427 D4 -0.51050 0.00016 -0.00112 0.01514 0.01419 -0.49631 D5 -1.61755 -0.00023 -0.00038 0.00543 0.00500 -1.61255 D6 1.48713 0.00013 0.00184 0.01091 0.01291 1.50004 D7 -0.92774 -0.00001 0.00010 -0.00300 -0.00298 -0.93073 D8 1.17611 0.00084 -0.00134 0.00874 0.00732 1.18343 D9 -3.04938 0.00033 -0.00054 0.00352 0.00290 -3.04648 D10 -3.04552 -0.00092 -0.00041 -0.00740 -0.00777 -3.05329 D11 -0.94166 -0.00008 -0.00185 0.00434 0.00253 -0.93913 D12 1.11604 -0.00059 -0.00105 -0.00088 -0.00189 1.11415 D13 1.15957 -0.00022 0.00073 -0.00478 -0.00404 1.15552 D14 -3.01976 0.00062 -0.00071 0.00696 0.00626 -3.01350 D15 -0.96207 0.00011 0.00008 0.00174 0.00184 -0.96023 D16 3.09388 -0.00008 0.00238 0.00481 0.00776 3.10164 D17 -0.03805 -0.00041 0.00292 -0.00654 -0.00344 -0.04149 D18 -0.01311 -0.00033 0.00044 -0.00048 0.00048 -0.01262 D19 3.13814 -0.00066 0.00098 -0.01184 -0.01071 3.12743 D20 3.11837 -0.00027 0.00189 -0.01034 -0.00929 3.10908 D21 0.03575 -0.00074 -0.00378 -0.00230 -0.00639 0.02936 D22 -0.03257 -0.00000 0.00131 0.00057 0.00157 -0.03100 D23 -3.11519 -0.00048 -0.00436 0.00862 0.00447 -3.11072 D24 3.11097 0.00016 -0.00283 0.00636 0.00324 3.11421 D25 0.00859 -0.00019 -0.00200 -0.00439 -0.00678 0.00181 D26 -0.02089 -0.00010 -0.00227 -0.00490 -0.00807 -0.02896 D27 -3.12327 -0.00045 -0.00144 -0.01564 -0.01809 -3.14136 D28 -0.05596 0.00157 -0.00994 0.06990 0.06000 0.00405 D29 -3.09159 -0.00000 -0.00613 0.01562 0.00966 -3.08193 D30 3.02449 0.00201 -0.00401 0.06071 0.05658 3.08107 D31 -0.01115 0.00044 -0.00020 0.00642 0.00623 -0.00491 D32 0.19383 -0.00229 0.01782 -0.12884 -0.11113 0.08270 D33 -2.90960 -0.00267 0.03782 -0.24813 -0.21156 -3.12116 D34 -3.05321 -0.00119 0.01446 -0.07734 -0.06221 -3.11541 D35 0.12655 -0.00158 0.03446 -0.19663 -0.16265 -0.03609 D36 -0.23984 0.00212 -0.01650 0.12006 0.10275 -0.13708 D37 -2.47589 0.00150 -0.00198 0.07568 0.07318 -2.40271 D38 1.83562 0.00291 -0.01001 0.11209 0.10154 1.93716 D39 2.86459 0.00262 -0.03650 0.23688 0.19959 3.06419 D40 0.62854 0.00200 -0.02198 0.19251 0.17002 0.79856 D41 -1.34314 0.00340 -0.03001 0.22892 0.19838 -1.14476 D42 0.14630 0.00050 0.01026 -0.04681 -0.03774 0.10856 D43 -3.03337 0.00079 0.00968 -0.03678 -0.02815 -3.06152 D44 2.37808 0.00120 -0.00640 0.00512 -0.00221 2.37587 D45 -0.80160 0.00149 -0.00698 0.01515 0.00738 -0.79422 D46 -1.94050 -0.00154 0.00632 -0.04552 -0.03997 -1.98047 D47 1.16302 -0.00125 0.00573 -0.03549 -0.03039 1.13263 D48 -0.24885 -0.00075 0.00190 -0.10350 -0.10077 -0.34962 D49 2.85986 0.00165 -0.00417 0.11048 0.10625 2.96612 D50 1.94394 -0.00149 -0.00129 -0.09745 -0.09848 1.84546 D51 -1.23053 0.00091 -0.00737 0.11653 0.10855 -1.12198 D52 -2.29368 -0.00171 0.00363 -0.11136 -0.10750 -2.40118 D53 0.81504 0.00070 -0.00244 0.10263 0.09953 0.91456 D54 -0.43599 0.00056 -0.00174 0.01082 0.00935 -0.42664 D55 -2.60302 -0.00001 0.00370 -0.00820 -0.00451 -2.60753 D56 1.67613 0.00089 -0.00040 0.00618 0.00585 1.68197 D57 2.74535 0.00003 -0.00126 -0.00016 -0.00111 2.74424 D58 0.57832 -0.00054 0.00418 -0.01919 -0.01497 0.56336 D59 -1.42571 0.00036 0.00008 -0.00480 -0.00461 -1.43033 D60 0.88539 0.00092 0.00159 -0.00210 -0.00058 0.88480 D61 -1.22852 -0.00031 0.00410 -0.01584 -0.01184 -1.24036 D62 3.02506 -0.00014 0.00101 -0.00967 -0.00872 3.01634 D63 3.03291 0.00188 -0.00108 0.01796 0.01691 3.04982 D64 0.91901 0.00065 0.00143 0.00421 0.00565 0.92466 D65 -1.11060 0.00082 -0.00166 0.01039 0.00877 -1.10183 D66 -1.20726 0.00058 -0.00011 0.00427 0.00419 -1.20307 D67 2.96202 -0.00066 0.00240 -0.00947 -0.00707 2.95495 D68 0.93241 -0.00048 -0.00070 -0.00330 -0.00395 0.92846 Item Value Threshold Converged? Maximum Force 0.056862 0.000450 NO RMS Force 0.005584 0.000300 NO Maximum Displacement 0.350085 0.001800 NO RMS Displacement 0.051880 0.001200 NO Predicted change in Energy=-9.695888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042221 0.048974 -0.061382 2 6 0 -0.135304 0.000253 1.448275 3 6 0 1.161351 -0.033618 2.208508 4 6 0 1.088860 -0.029135 3.622723 5 6 0 2.222592 -0.096719 4.466007 6 6 0 3.483140 -0.167098 3.887701 7 6 0 3.652470 -0.066292 2.410813 8 6 0 2.390754 -0.069945 1.571697 9 6 0 2.502403 -0.075387 0.082533 10 6 0 1.227719 -0.633130 -0.589141 11 1 0 1.175274 -1.712665 -0.408848 12 1 0 1.311187 -0.495895 -1.669372 13 1 0 3.396772 -0.624653 -0.225877 14 1 0 2.673694 0.963167 -0.245790 15 1 0 4.379858 -0.794356 2.039193 16 7 0 4.369421 1.309877 2.108135 17 8 0 4.301120 2.151239 2.986774 18 8 0 4.750184 1.458300 0.967290 19 1 0 4.384482 -0.239540 4.490504 20 1 0 2.091644 -0.145060 5.542497 21 1 0 0.085831 -0.029919 4.046562 22 8 0 -1.178839 0.016257 2.071165 23 1 0 -0.952273 -0.400539 -0.466134 24 1 0 -0.058805 1.109784 -0.352980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513308 0.000000 3 C 2.570566 1.503469 0.000000 4 C 3.854618 2.495530 1.416079 0.000000 5 C 5.064372 3.830899 2.495299 1.414582 0.000000 6 C 5.298124 4.367144 2.868486 2.412846 1.388659 7 C 4.446996 3.908727 2.499534 2.835878 2.503857 8 C 2.932654 2.530046 1.385020 2.429672 2.899315 9 C 2.551723 2.971275 2.513949 3.812242 4.392448 10 C 1.535104 2.531812 2.861933 4.257217 5.179965 11 H 2.169424 2.846157 3.109654 4.369818 5.241409 12 H 2.171227 3.472495 3.908210 5.317289 6.215535 13 H 3.508206 3.958391 3.357479 4.526900 4.865305 14 H 2.871576 3.418703 3.050302 4.296715 4.850555 15 H 4.967736 4.622476 3.311522 3.731460 3.321132 16 N 5.075359 4.737413 3.479478 3.853442 3.485247 17 O 5.707485 5.164841 3.903518 3.934092 3.400254 18 O 5.100149 5.121059 4.079972 4.761206 4.587791 19 H 6.355990 5.453543 3.954552 3.414445 2.166741 20 H 5.999541 4.662947 3.463141 2.168996 1.085502 21 H 4.110696 2.607855 2.129600 1.088902 2.178565 22 O 2.416760 1.215406 2.344747 2.748063 4.161461 23 H 1.092740 2.119678 3.428666 4.585076 5.873508 24 H 1.100283 2.116939 3.058982 4.291910 5.466540 6 7 8 9 10 6 C 0.000000 7 C 1.489977 0.000000 8 C 2.562542 1.515274 0.000000 9 C 3.930593 2.596849 1.493353 0.000000 10 C 5.034503 3.898775 2.517747 1.545006 0.000000 11 H 5.116186 4.098479 2.845783 2.164118 1.095742 12 H 5.975495 4.723777 3.442590 2.159860 1.092108 13 H 4.139848 2.707265 2.133318 1.093940 2.199278 14 H 4.361014 3.012528 2.109652 1.102602 2.181031 15 H 2.148147 1.094199 2.167915 2.805400 4.107324 16 N 2.476651 1.580972 2.471193 3.083468 4.573933 17 O 2.618291 2.381160 3.253552 4.077728 5.475918 18 O 3.574370 2.369201 2.875370 2.861383 4.382274 19 H 1.086755 2.211554 3.538806 4.795766 5.993568 20 H 2.162197 3.499975 3.982758 5.475836 6.211406 21 H 3.403787 3.924017 3.382193 4.642781 4.812225 22 O 5.006742 4.843936 3.605398 4.185045 3.645608 23 H 6.219587 5.439872 3.929107 3.513054 2.195813 24 H 5.670906 4.774439 3.331138 2.855536 2.179144 11 12 13 14 15 11 H 0.000000 12 H 1.757248 0.000000 13 H 2.480383 2.539669 0.000000 14 H 3.071144 2.451912 1.744824 0.000000 15 H 4.135886 4.822787 2.475036 3.349781 0.000000 16 N 5.066906 5.184897 3.183719 2.921756 2.105388 17 O 6.019213 6.134062 4.341032 3.809134 3.095261 18 O 4.972802 4.753690 2.755734 2.455307 2.522019 19 H 6.039269 6.888754 4.834060 5.177430 2.513318 20 H 6.222188 7.262455 5.933592 5.922095 4.234459 21 H 4.885611 5.864344 5.437810 5.109553 4.801308 22 O 3.831643 4.522626 5.159785 4.594228 5.617582 23 H 2.500282 2.565175 4.361438 3.880191 5.904522 24 H 3.080956 2.487563 3.868519 2.738528 5.389802 16 17 18 19 20 16 N 0.000000 17 O 1.218427 0.000000 18 O 1.211832 2.181774 0.000000 19 H 2.841936 2.825593 3.928032 0.000000 20 H 4.370349 4.084911 5.529116 2.524425 0.000000 21 H 4.888936 4.863051 5.783848 4.326595 2.504868 22 O 5.697193 5.952011 6.200915 6.071999 4.772025 23 H 6.154089 6.784710 6.166685 7.285269 6.740500 24 H 5.070138 5.589949 4.999095 6.709904 6.399665 21 22 23 24 21 H 0.000000 22 O 2.345999 0.000000 23 H 4.645368 2.581267 0.000000 24 H 4.547066 2.885612 1.758456 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 -2.758938 -0.947896 -0.367869 2 6 0 -2.269364 0.483832 -0.343920 3 6 0 -0.832974 0.704684 0.041344 4 6 0 -0.348744 2.035219 0.019519 5 6 0 0.966777 2.396905 0.393191 6 6 0 1.843841 1.400819 0.801780 7 6 0 1.447658 -0.034529 0.748415 8 6 0 0.002337 -0.337257 0.408624 9 6 0 -0.476399 -1.751404 0.441873 10 6 0 -2.007223 -1.837508 0.632161 11 1 0 -2.254415 -1.539878 1.657325 12 1 0 -2.316926 -2.878871 0.521055 13 1 0 0.060238 -2.312449 1.212558 14 1 0 -0.191317 -2.225605 -0.511852 15 1 0 1.766863 -0.573053 1.645840 16 7 0 2.311440 -0.723577 -0.382321 17 8 0 2.801727 0.024878 -1.209361 18 8 0 2.244883 -1.932873 -0.423693 19 1 0 2.858844 1.627952 1.116766 20 1 0 1.255171 3.443319 0.405854 21 1 0 -1.074918 2.800203 -0.250995 22 8 0 -2.950223 1.445719 -0.641272 23 1 0 -3.835766 -0.935099 -0.182507 24 1 0 -2.620775 -1.320467 -1.393892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0976731 0.6065278 0.4413052 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 889.3197924245 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= 5.95D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999939 0.007632 -0.002416 -0.007617 Ang= 1.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.096141379 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000629794 -0.000830054 0.001248564 2 6 -0.008521167 0.001105995 -0.003610288 3 6 0.008596093 -0.000283027 0.006509558 4 6 0.001360853 -0.004474896 -0.002925610 5 6 0.020980793 -0.005468449 -0.009266041 6 6 -0.020707347 0.004487137 0.008301220 7 6 -0.005487200 -0.006297968 0.005609924 8 6 0.004142163 0.002821927 0.000070650 9 6 -0.003988569 -0.003189046 0.000272761 10 6 0.000923801 0.000499890 0.000749973 11 1 -0.000227863 -0.000486434 -0.000155240 12 1 -0.000131375 0.000070701 -0.000682489 13 1 0.000031129 0.000076063 -0.001018874 14 1 -0.000005632 0.000326793 -0.000033560 15 1 -0.001043507 -0.002958940 -0.000137897 16 7 -0.016473277 0.020170050 -0.007154436 17 8 0.007688474 -0.005633911 0.002033137 18 8 0.010383419 -0.003604544 0.001777739 19 1 -0.000942442 0.000349393 0.000563802 20 1 0.001153697 0.000645067 -0.000478948 21 1 0.000126637 0.002676715 0.000505275 22 8 0.001678296 -0.000458012 -0.001184440 23 1 -0.000301076 -0.000023528 -0.000849455 24 1 0.000134304 0.000479076 -0.000145324 ------------------------------------------------------------------- Cartesian Forces: Max 0.020980793 RMS 0.005822240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024992322 RMS 0.003043460 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= -3.50D-03 DEPred=-9.70D-03 R= 3.61D-01 Trust test= 3.61D-01 RLast= 5.73D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00296 0.00392 0.00674 0.00747 Eigenvalues --- 0.00841 0.01130 0.01326 0.01545 0.01563 Eigenvalues --- 0.02017 0.02645 0.02807 0.03355 0.03455 Eigenvalues --- 0.04335 0.04364 0.05039 0.05602 0.05966 Eigenvalues --- 0.06125 0.07156 0.08056 0.08231 0.09401 Eigenvalues --- 0.09478 0.10634 0.12255 0.14923 0.15966 Eigenvalues --- 0.16061 0.16687 0.19048 0.19403 0.20541 Eigenvalues --- 0.20943 0.22324 0.24291 0.24545 0.24830 Eigenvalues --- 0.24995 0.26011 0.27661 0.28676 0.29031 Eigenvalues --- 0.29626 0.29917 0.30769 0.31869 0.31883 Eigenvalues --- 0.31952 0.32009 0.32016 0.32030 0.32080 Eigenvalues --- 0.33280 0.33367 0.34632 0.43658 0.45132 Eigenvalues --- 0.51527 0.53475 0.57610 0.93830 0.95842 Eigenvalues --- 1.00193 RFO step: Lambda=-1.12139709D-02 EMin= 2.28961120D-03 Quartic linear search produced a step of -0.34688. Iteration 1 RMS(Cart)= 0.06506621 RMS(Int)= 0.02548461 Iteration 2 RMS(Cart)= 0.02629058 RMS(Int)= 0.00919907 Iteration 3 RMS(Cart)= 0.00200944 RMS(Int)= 0.00897127 Iteration 4 RMS(Cart)= 0.00003890 RMS(Int)= 0.00897121 Iteration 5 RMS(Cart)= 0.00000214 RMS(Int)= 0.00897121 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00897121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85974 -0.00074 0.00161 -0.00573 -0.00410 2.85563 R2 2.90093 -0.00034 0.00230 -0.00695 -0.00468 2.89625 R3 2.06498 0.00057 -0.00233 0.00506 0.00273 2.06771 R4 2.07923 0.00050 -0.00116 0.00225 0.00108 2.08032 R5 2.84114 0.00797 -0.00615 0.07152 0.06536 2.90651 R6 2.29678 -0.00205 0.00188 -0.00293 -0.00104 2.29574 R7 2.67600 -0.00260 0.00284 0.01109 0.01403 2.69003 R8 2.61731 -0.00236 -0.00468 0.02464 0.01996 2.63727 R9 2.67317 -0.00066 -0.00354 0.02916 0.02570 2.69888 R10 2.05773 0.00008 -0.00072 -0.00115 -0.00187 2.05586 R11 2.62419 -0.02499 -0.05003 0.12477 0.07474 2.69893 R12 2.05130 -0.00064 -0.00160 0.00044 -0.00116 2.05014 R13 2.81565 -0.00086 -0.00167 -0.00724 -0.00899 2.80666 R14 2.05367 -0.00049 -0.00069 0.00060 -0.00009 2.05358 R15 2.86345 -0.00234 0.00088 -0.00584 -0.00506 2.85839 R16 2.06774 0.00132 -0.00168 0.00458 0.00289 2.07063 R17 2.98760 0.01088 -0.01323 0.08358 0.07035 3.05796 R18 2.82203 0.00111 0.00033 0.00008 0.00040 2.82243 R19 2.91964 -0.00081 0.00137 -0.00275 -0.00134 2.91829 R20 2.06725 0.00027 -0.00132 0.00140 0.00008 2.06732 R21 2.08361 0.00032 -0.00110 0.00218 0.00108 2.08470 R22 2.07065 0.00046 -0.00135 0.00187 0.00052 2.07117 R23 2.06378 0.00067 -0.00184 0.00349 0.00164 2.06543 R24 2.30249 -0.00286 0.00170 -0.00614 -0.00444 2.29805 R25 2.29003 0.00115 -0.00120 0.00229 0.00110 2.29113 A1 1.96010 0.00013 0.00039 -0.00142 -0.00112 1.95898 A2 1.88077 0.00052 -0.00238 0.00941 0.00702 1.88779 A3 1.86972 -0.00017 0.00090 -0.00234 -0.00138 1.86835 A4 1.95933 -0.00050 0.00159 -0.00545 -0.00381 1.95552 A5 1.92810 0.00006 -0.00150 0.00490 0.00341 1.93151 A6 1.86073 -0.00002 0.00100 -0.00510 -0.00411 1.85662 A7 2.03993 -0.00063 -0.00036 -0.00562 -0.00602 2.03390 A8 2.16959 0.00016 0.00163 -0.00183 -0.00023 2.16936 A9 2.07332 0.00047 -0.00135 0.00793 0.00654 2.07986 A10 2.04966 0.00100 0.00605 -0.01116 -0.00513 2.04452 A11 2.13370 -0.00028 0.00055 -0.00279 -0.00232 2.13138 A12 2.09983 -0.00072 -0.00662 0.01394 0.00739 2.10722 A13 2.15817 0.00038 0.00127 -0.00284 -0.00154 2.15662 A14 2.02181 0.00029 0.00146 -0.00882 -0.00754 2.01426 A15 2.10155 -0.00061 -0.00267 0.01307 0.01022 2.11178 A16 2.07337 0.00087 0.00378 -0.01983 -0.01631 2.05706 A17 2.09051 0.00063 0.00371 -0.00376 -0.00044 2.09007 A18 2.11793 -0.00146 -0.00870 0.02722 0.01813 2.13606 A19 2.10892 0.00284 0.00269 -0.00163 0.00109 2.11000 A20 2.12381 -0.00235 -0.00595 0.01625 0.01043 2.13424 A21 2.04886 -0.00045 0.00361 -0.01369 -0.00996 2.03891 A22 2.04217 0.00091 -0.00085 0.01401 0.01303 2.05520 A23 1.94677 -0.00068 -0.00653 0.00902 0.00235 1.94911 A24 1.87570 -0.00238 -0.00096 -0.00387 -0.00484 1.87085 A25 1.94319 -0.00127 -0.00222 -0.00565 -0.00743 1.93576 A26 1.84802 0.00312 0.00130 0.01496 0.01595 1.86396 A27 1.78514 0.00043 0.01151 -0.03512 -0.02362 1.76152 A28 2.07651 -0.00427 -0.00526 0.00570 0.00021 2.07672 A29 2.12346 -0.00108 0.00396 -0.01985 -0.01595 2.10751 A30 2.08286 0.00537 0.00119 0.01491 0.01610 2.09895 A31 1.95320 0.00197 -0.00435 0.02384 0.01948 1.97268 A32 1.92207 -0.00011 -0.00211 0.00801 0.00582 1.92788 A33 1.88086 -0.00061 0.00263 -0.01216 -0.00953 1.87133 A34 1.95056 -0.00087 -0.00013 0.00017 -0.00018 1.95038 A35 1.91638 -0.00071 0.00175 -0.01064 -0.00883 1.90755 A36 1.83586 0.00020 0.00275 -0.01223 -0.00949 1.82637 A37 1.95267 0.00002 -0.00017 0.00606 0.00589 1.95856 A38 1.91942 0.00015 -0.00218 0.00662 0.00435 1.92376 A39 1.92564 -0.00037 0.00200 -0.01010 -0.00804 1.91760 A40 1.90034 0.00016 -0.00157 0.00585 0.00428 1.90463 A41 1.89821 0.00009 0.00060 -0.00427 -0.00370 1.89451 A42 1.86524 -0.00006 0.00135 -0.00458 -0.00322 1.86203 A43 2.02372 -0.00074 0.00023 0.05019 -0.00667 2.01705 A44 2.01455 0.00256 0.00121 0.03754 -0.01849 1.99607 A45 2.22928 0.00070 0.00379 0.01035 -0.04995 2.17933 D1 0.50744 0.00015 -0.00275 0.00842 0.00564 0.51308 D2 -2.66315 0.00043 -0.00550 0.02794 0.02242 -2.64073 D3 2.67427 -0.00004 -0.00218 0.00727 0.00506 2.67933 D4 -0.49631 0.00024 -0.00492 0.02678 0.02183 -0.47448 D5 -1.61255 0.00011 -0.00173 0.00477 0.00302 -1.60954 D6 1.50004 0.00039 -0.00448 0.02428 0.01979 1.51983 D7 -0.93073 0.00003 0.00103 -0.00847 -0.00751 -0.93824 D8 1.18343 0.00036 -0.00254 0.00755 0.00497 1.18841 D9 -3.04648 0.00015 -0.00101 -0.00013 -0.00119 -3.04767 D10 -3.05329 -0.00037 0.00270 -0.01571 -0.01305 -3.06634 D11 -0.93913 -0.00005 -0.00088 0.00031 -0.00057 -0.93970 D12 1.11415 -0.00025 0.00066 -0.00738 -0.00673 1.10742 D13 1.15552 -0.00006 0.00140 -0.00903 -0.00767 1.14785 D14 -3.01350 0.00027 -0.00217 0.00700 0.00481 -3.00869 D15 -0.96023 0.00006 -0.00064 -0.00069 -0.00135 -0.96158 D16 3.10164 0.00056 -0.00269 0.02185 0.01915 3.12079 D17 -0.04149 0.00022 0.00119 0.00726 0.00851 -0.03298 D18 -0.01262 0.00030 -0.00017 0.00362 0.00338 -0.00924 D19 3.12743 -0.00004 0.00371 -0.01097 -0.00726 3.12018 D20 3.10908 -0.00021 0.00322 -0.01085 -0.00779 3.10129 D21 0.02936 -0.00137 0.00222 -0.03748 -0.03512 -0.00575 D22 -0.03100 0.00013 -0.00054 0.00346 0.00270 -0.02831 D23 -3.11072 -0.00104 -0.00155 -0.02318 -0.02463 -3.13535 D24 3.11421 -0.00004 -0.00112 0.00202 0.00067 3.11488 D25 0.00181 -0.00088 0.00235 -0.02879 -0.02623 -0.02442 D26 -0.02896 -0.00039 0.00280 -0.01300 -0.01035 -0.03931 D27 -3.14136 -0.00123 0.00627 -0.04381 -0.03725 3.10457 D28 0.00405 0.00038 -0.02081 0.06098 0.04012 0.04416 D29 -3.08193 -0.00041 -0.00335 -0.01293 -0.01589 -3.09782 D30 3.08107 0.00163 -0.01963 0.08800 0.06828 -3.13383 D31 -0.00491 0.00084 -0.00216 0.01410 0.01227 0.00736 D32 0.08270 -0.00048 0.03855 -0.11269 -0.07400 0.00870 D33 -3.12116 0.00037 0.07339 -0.09502 -0.02077 3.14126 D34 -3.11541 0.00039 0.02158 -0.03864 -0.01707 -3.13248 D35 -0.03609 0.00124 0.05642 -0.02097 0.03616 0.00007 D36 -0.13708 -0.00003 -0.03564 0.10045 0.06510 -0.07199 D37 -2.40271 0.00166 -0.02539 0.08663 0.06130 -2.34141 D38 1.93716 0.00278 -0.03522 0.12583 0.09062 2.02777 D39 3.06419 -0.00077 -0.06924 0.08249 0.01398 3.07817 D40 0.79856 0.00092 -0.05898 0.06867 0.01019 0.80875 D41 -1.14476 0.00205 -0.06881 0.10787 0.03950 -1.10526 D42 0.10856 0.00000 0.01309 -0.03490 -0.02154 0.08703 D43 -3.06152 0.00072 0.00977 -0.00540 0.00469 -3.05684 D44 2.37587 -0.00141 0.00076 -0.01422 -0.01327 2.36260 D45 -0.79422 -0.00069 -0.00256 0.01527 0.01296 -0.78126 D46 -1.98047 0.00015 0.01387 -0.04980 -0.03585 -2.01632 D47 1.13263 0.00087 0.01054 -0.02031 -0.00963 1.12300 D48 -0.34962 0.00534 0.03496 0.22803 0.25434 -0.09529 D49 2.96612 -0.00861 -0.03686 -0.31353 -0.34152 2.62459 D50 1.84546 0.00690 0.03416 0.25143 0.27679 2.12225 D51 -1.12198 -0.00704 -0.03765 -0.29013 -0.31908 -1.44106 D52 -2.40118 0.00688 0.03729 0.23592 0.26440 -2.13678 D53 0.91456 -0.00707 -0.03452 -0.30564 -0.33147 0.58310 D54 -0.42664 0.00068 -0.00324 0.02812 0.02480 -0.40184 D55 -2.60753 0.00045 0.00156 0.00455 0.00594 -2.60158 D56 1.68197 0.00061 -0.00203 0.02153 0.01938 1.70135 D57 2.74424 -0.00000 0.00038 -0.00265 -0.00218 2.74206 D58 0.56336 -0.00023 0.00519 -0.02621 -0.02103 0.54233 D59 -1.43033 -0.00008 0.00160 -0.00924 -0.00760 -1.43792 D60 0.88480 0.00020 0.00020 -0.00067 -0.00057 0.88423 D61 -1.24036 -0.00012 0.00411 -0.01696 -0.01294 -1.25330 D62 3.01634 -0.00019 0.00303 -0.01237 -0.00942 3.00692 D63 3.04982 0.00089 -0.00586 0.02795 0.02206 3.07188 D64 0.92466 0.00057 -0.00196 0.01167 0.00969 0.93435 D65 -1.10183 0.00050 -0.00304 0.01626 0.01321 -1.08862 D66 -1.20307 0.00017 -0.00145 0.00635 0.00488 -1.19820 D67 2.95495 -0.00015 0.00245 -0.00993 -0.00749 2.94746 D68 0.92846 -0.00022 0.00137 -0.00534 -0.00397 0.92450 Item Value Threshold Converged? Maximum Force 0.024992 0.000450 NO RMS Force 0.003043 0.000300 NO Maximum Displacement 0.588590 0.001800 NO RMS Displacement 0.083302 0.001200 NO Predicted change in Energy=-1.001115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083642 0.023600 -0.074953 2 6 0 -0.187304 -0.028455 1.431724 3 6 0 1.138260 -0.037681 2.211735 4 6 0 1.055497 -0.060210 3.632652 5 6 0 2.196760 -0.119014 4.489257 6 6 0 3.489085 -0.101303 3.881497 7 6 0 3.636888 -0.013063 2.406284 8 6 0 2.377204 -0.039131 1.569345 9 6 0 2.464420 -0.063020 0.078518 10 6 0 1.198014 -0.639334 -0.591502 11 1 0 1.161085 -1.721060 -0.418993 12 1 0 1.280689 -0.496486 -1.671946 13 1 0 3.368225 -0.588733 -0.243285 14 1 0 2.612745 0.977486 -0.256652 15 1 0 4.371808 -0.733109 2.029384 16 7 0 4.384090 1.385478 2.083255 17 8 0 4.576202 2.111108 3.040019 18 8 0 5.061653 1.370042 1.077961 19 1 0 4.405258 -0.142609 4.464468 20 1 0 2.060825 -0.174520 5.564163 21 1 0 0.047346 -0.063295 4.041528 22 8 0 -1.235542 -0.050311 2.045394 23 1 0 -0.982574 -0.437780 -0.494821 24 1 0 -0.115673 1.085301 -0.364177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511136 0.000000 3 C 2.593404 1.538058 0.000000 4 C 3.879562 2.527775 1.423504 0.000000 5 C 5.104173 3.878204 2.512796 1.428185 0.000000 6 C 5.332305 4.418430 2.884186 2.446623 1.428212 7 C 4.472161 3.946447 2.506311 2.858283 2.534555 8 C 2.960307 2.568220 1.395582 2.450427 2.926572 9 C 2.554149 2.977247 2.511963 3.823211 4.419208 10 C 1.532627 2.526998 2.867698 4.266049 5.204069 11 H 2.170610 2.847493 3.123302 4.380114 5.265937 12 H 2.163857 3.465087 3.913281 5.327271 6.240360 13 H 3.509797 3.970057 3.362071 4.544330 4.897951 14 H 2.865906 3.420936 3.049197 4.316077 4.888661 15 H 4.985166 4.651799 3.312507 3.744487 3.340497 16 N 5.145212 4.829217 3.546449 3.945906 3.582841 17 O 5.981212 5.464003 4.137970 4.178660 3.568680 18 O 5.442075 5.443573 4.319738 4.961991 4.697003 19 H 6.386251 5.504743 3.969772 3.452479 2.208763 20 H 6.036359 4.706641 3.479745 2.180479 1.084889 21 H 4.119481 2.620563 2.130468 1.087914 2.196258 22 O 2.414168 1.214855 2.379657 2.787175 4.214010 23 H 1.094184 2.124048 3.461714 4.618693 5.920372 24 H 1.100857 2.114437 3.077135 4.319546 5.509405 6 7 8 9 10 6 C 0.000000 7 C 1.485222 0.000000 8 C 2.566357 1.512597 0.000000 9 C 3.938788 2.606851 1.493567 0.000000 10 C 5.054325 3.914977 2.533770 1.544295 0.000000 11 H 5.151447 4.126626 2.874251 2.166862 1.096017 12 H 5.989483 4.734694 3.452171 2.157136 1.092978 13 H 4.155240 2.724664 2.137712 1.093981 2.198552 14 H 4.365322 3.020147 2.103154 1.103174 2.174326 15 H 2.146788 1.095731 2.161408 2.809453 4.117135 16 N 2.499045 1.618202 2.514201 3.130855 4.626583 17 O 2.604740 2.407496 3.409106 4.237564 5.671422 18 O 3.535200 2.389012 3.071399 3.130204 4.663948 19 H 1.086709 2.200749 3.536305 4.796848 6.007994 20 H 2.208315 3.533022 4.009613 5.501602 6.233194 21 H 3.445667 3.944789 3.397133 4.641949 4.808412 22 O 5.069119 4.885919 3.643993 4.190284 3.636257 23 H 6.265868 5.471400 3.963308 3.514388 2.192016 24 H 5.694564 4.792032 3.349223 2.858583 2.179866 11 12 13 14 15 11 H 0.000000 12 H 1.756069 0.000000 13 H 2.486866 2.531282 0.000000 14 H 3.068521 2.439267 1.738956 0.000000 15 H 4.156842 4.828131 2.488583 3.353565 0.000000 16 N 5.128312 5.222492 3.215942 2.962986 2.119308 17 O 6.189774 6.313681 4.419099 4.001038 3.025348 18 O 5.197135 5.034044 2.906921 2.816459 2.409219 19 H 6.071603 6.895197 4.841220 5.172687 2.505882 20 H 6.244956 7.285160 5.967187 5.959331 4.259968 21 H 4.887213 5.861107 5.446462 5.112617 4.816466 22 O 3.822097 4.510999 5.169393 4.600554 5.648791 23 H 2.499566 2.551750 4.360677 3.871178 5.926907 24 H 3.083630 2.482365 3.867111 2.732664 5.401225 16 17 18 19 20 16 N 0.000000 17 O 1.216077 0.000000 18 O 1.212413 2.152792 0.000000 19 H 2.829430 2.671613 3.766616 0.000000 20 H 4.466304 4.233500 5.613969 2.589733 0.000000 21 H 4.974045 5.122654 5.998371 4.379106 2.526834 22 O 5.800274 6.279919 6.527480 6.138327 4.823194 23 H 6.226702 7.063421 6.501887 7.328739 6.785490 24 H 5.131071 5.886810 5.381965 6.727734 6.439683 21 22 23 24 21 H 0.000000 22 O 2.372872 0.000000 23 H 4.666844 2.582018 0.000000 24 H 4.555885 2.889594 1.757373 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 -2.793901 -1.039246 -0.379652 2 6 0 -2.367101 0.410012 -0.347653 3 6 0 -0.901134 0.686458 0.026701 4 6 0 -0.478327 2.045693 0.035391 5 6 0 0.836282 2.461346 0.407879 6 6 0 1.787975 1.448876 0.737995 7 6 0 1.421294 0.010667 0.683381 8 6 0 -0.014626 -0.338393 0.360516 9 6 0 -0.470082 -1.760347 0.397237 10 6 0 -1.994073 -1.901369 0.603183 11 1 0 -2.243636 -1.629823 1.635286 12 1 0 -2.265571 -2.953011 0.480958 13 1 0 0.094045 -2.323343 1.146631 14 1 0 -0.188485 -2.218440 -0.566011 15 1 0 1.764183 -0.528503 1.573521 16 7 0 2.337635 -0.673417 -0.461576 17 8 0 3.035221 0.090137 -1.101265 18 8 0 2.587184 -1.844186 -0.269299 19 1 0 2.807758 1.684114 1.030639 20 1 0 1.080318 3.518167 0.431540 21 1 0 -1.241092 2.773544 -0.232898 22 8 0 -3.098235 1.344808 -0.607403 23 1 0 -3.869356 -1.082510 -0.182766 24 1 0 -2.652814 -1.394529 -1.412006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1168155 0.5669535 0.4162508 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 878.5737081113 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= 6.18D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999782 0.001068 0.006154 -0.019916 Ang= 2.39 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) = -667.084866900 A.U. after 18 cycles NFock= 18 Conv=0.35D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003048 0.000068638 0.001140581 2 6 0.000596443 -0.000799927 0.004379364 3 6 0.001652322 0.000543067 0.002861493 4 6 0.011225030 -0.002225728 -0.006623649 5 6 0.038214899 0.001356975 -0.031237233 6 6 -0.047992813 -0.001302998 0.021864165 7 6 -0.021685602 0.002143377 -0.004279940 8 6 -0.007432720 -0.002063837 0.006627098 9 6 0.000413211 0.000804733 -0.000169671 10 6 0.002000319 0.000529497 -0.000481036 11 1 -0.000186350 -0.000142821 0.000500930 12 1 0.000360487 -0.000208368 -0.000273398 13 1 0.000301275 -0.000696922 -0.000341840 14 1 0.000499212 0.001355949 -0.000584916 15 1 -0.000454093 0.000550111 0.001339261 16 7 0.056507685 -0.016532224 0.019611613 17 8 -0.022435015 0.010272783 0.001974637 18 8 -0.019031827 0.004292385 -0.019542195 19 1 -0.002420195 0.000853985 0.002037818 20 1 0.003009371 -0.000207592 -0.000360069 21 1 -0.000135525 0.000731510 0.002020465 22 8 0.006087292 0.000310782 -0.000505827 23 1 0.000249739 0.000152889 0.000317169 24 1 0.000653809 0.000213735 -0.000274822 ------------------------------------------------------------------- Cartesian Forces: Max 0.056507685 RMS 0.012541920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055282172 RMS 0.006386015 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= 1.13D-02 DEPred=-1.00D-02 R=-1.13D+00 Trust test=-1.13D+00 RLast= 7.78D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00333 0.00413 0.00669 0.00746 Eigenvalues --- 0.01123 0.01274 0.01500 0.01532 0.01998 Eigenvalues --- 0.02613 0.02771 0.03313 0.03439 0.04004 Eigenvalues --- 0.04305 0.05016 0.05597 0.05908 0.05981 Eigenvalues --- 0.07222 0.07975 0.08108 0.08293 0.09461 Eigenvalues --- 0.09571 0.10708 0.12321 0.15026 0.15999 Eigenvalues --- 0.16076 0.16996 0.19023 0.19561 0.19941 Eigenvalues --- 0.20818 0.22363 0.24269 0.24321 0.24801 Eigenvalues --- 0.24987 0.25955 0.27056 0.28697 0.29035 Eigenvalues --- 0.29602 0.29939 0.30765 0.31717 0.31878 Eigenvalues --- 0.31914 0.31981 0.32014 0.32035 0.32087 Eigenvalues --- 0.33099 0.33284 0.33615 0.34645 0.45702 Eigenvalues --- 0.50753 0.52988 0.57480 0.93862 0.95863 Eigenvalues --- 1.00187 RFO step: Lambda=-5.77407525D-03 EMin= 2.33567940D-03 Quartic linear search produced a step of -0.73625. Iteration 1 RMS(Cart)= 0.04319748 RMS(Int)= 0.00583406 Iteration 2 RMS(Cart)= 0.00591930 RMS(Int)= 0.00217936 Iteration 3 RMS(Cart)= 0.00004739 RMS(Int)= 0.00217888 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00217888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85563 0.00068 0.00302 -0.00315 -0.00017 2.85547 R2 2.89625 0.00085 0.00345 -0.00203 0.00136 2.89761 R3 2.06771 -0.00039 -0.00201 0.00230 0.00029 2.06800 R4 2.08032 0.00026 -0.00080 0.00206 0.00126 2.08158 R5 2.90651 -0.00853 -0.04812 0.02206 -0.02606 2.88045 R6 2.29574 -0.00551 0.00077 -0.00480 -0.00403 2.29171 R7 2.69003 -0.01113 -0.01033 -0.00938 -0.01987 2.67016 R8 2.63727 -0.01349 -0.01469 -0.00575 -0.02047 2.61679 R9 2.69888 -0.01026 -0.01892 -0.00022 -0.01923 2.67965 R10 2.05586 0.00088 0.00137 0.00097 0.00234 2.05820 R11 2.69893 -0.05528 -0.05503 -0.10835 -0.16332 2.53561 R12 2.05014 -0.00072 0.00085 -0.00199 -0.00114 2.04901 R13 2.80666 -0.00118 0.00662 -0.00586 0.00091 2.80757 R14 2.05358 -0.00098 0.00006 -0.00188 -0.00181 2.05177 R15 2.85839 -0.00811 0.00372 -0.01435 -0.01053 2.84786 R16 2.07063 -0.00113 -0.00213 0.00369 0.00156 2.07220 R17 3.05796 0.00484 -0.05180 0.05094 -0.00086 3.05710 R18 2.82243 -0.00026 -0.00030 0.00212 0.00186 2.82429 R19 2.91829 -0.00216 0.00099 -0.00454 -0.00355 2.91475 R20 2.06732 0.00068 -0.00006 0.00157 0.00152 2.06884 R21 2.08470 0.00152 -0.00080 0.00256 0.00176 2.08646 R22 2.07117 0.00023 -0.00038 0.00185 0.00147 2.07264 R23 2.06543 0.00027 -0.00121 0.00276 0.00155 2.06698 R24 2.29805 0.00414 0.00327 -0.00319 0.00008 2.29813 R25 2.29113 0.00551 -0.00081 0.00285 0.00204 2.29317 A1 1.95898 -0.00053 0.00083 -0.00146 -0.00057 1.95841 A2 1.88779 -0.00004 -0.00517 0.00590 0.00076 1.88855 A3 1.86835 0.00057 0.00101 0.00166 0.00260 1.87094 A4 1.95552 0.00024 0.00281 -0.00540 -0.00261 1.95291 A5 1.93151 -0.00030 -0.00251 0.00010 -0.00242 1.92909 A6 1.85662 0.00012 0.00303 -0.00034 0.00269 1.85931 A7 2.03390 -0.00055 0.00443 -0.00440 0.00004 2.03394 A8 2.16936 0.00330 0.00017 0.00561 0.00581 2.17517 A9 2.07986 -0.00275 -0.00482 -0.00100 -0.00579 2.07406 A10 2.04452 0.00244 0.00378 0.00260 0.00633 2.05086 A11 2.13138 0.00120 0.00171 0.00018 0.00196 2.13333 A12 2.10722 -0.00364 -0.00544 -0.00289 -0.00832 2.09889 A13 2.15662 0.00159 0.00114 -0.00075 0.00041 2.15703 A14 2.01426 0.00105 0.00555 0.00521 0.01072 2.02498 A15 2.11178 -0.00262 -0.00753 -0.00305 -0.01063 2.10115 A16 2.05706 0.00532 0.01201 0.00412 0.01670 2.07376 A17 2.09007 0.00036 0.00033 0.00375 0.00426 2.09433 A18 2.13606 -0.00568 -0.01335 -0.00789 -0.02104 2.11502 A19 2.11000 0.00197 -0.00080 0.01385 0.01371 2.12371 A20 2.13424 -0.00405 -0.00768 -0.01442 -0.02216 2.11208 A21 2.03891 0.00208 0.00733 0.00108 0.00832 2.04723 A22 2.05520 -0.00049 -0.00959 0.00640 -0.00323 2.05198 A23 1.94911 -0.00008 -0.00173 -0.02088 -0.02300 1.92612 A24 1.87085 0.00218 0.00356 0.00556 0.00926 1.88012 A25 1.93576 0.00037 0.00547 -0.01941 -0.01468 1.92108 A26 1.86396 -0.00127 -0.01174 0.02855 0.01689 1.88085 A27 1.76152 -0.00072 0.01739 0.00402 0.02162 1.78314 A28 2.07672 -0.00475 -0.00016 -0.01829 -0.01818 2.05854 A29 2.10751 0.00419 0.01174 -0.00469 0.00705 2.11456 A30 2.09895 0.00056 -0.01185 0.02306 0.01104 2.11000 A31 1.97268 -0.00306 -0.01434 0.00880 -0.00556 1.96712 A32 1.92788 0.00153 -0.00428 0.00806 0.00384 1.93172 A33 1.87133 0.00066 0.00701 -0.00500 0.00201 1.87334 A34 1.95038 0.00041 0.00013 -0.00654 -0.00629 1.94410 A35 1.90755 0.00108 0.00650 -0.00396 0.00257 1.91013 A36 1.82637 -0.00038 0.00699 -0.00244 0.00456 1.83092 A37 1.95856 -0.00174 -0.00434 -0.00189 -0.00618 1.95238 A38 1.92376 -0.00020 -0.00320 -0.00057 -0.00372 1.92005 A39 1.91760 0.00130 0.00592 -0.00176 0.00412 1.92172 A40 1.90463 0.00063 -0.00315 0.00403 0.00082 1.90545 A41 1.89451 0.00029 0.00272 -0.00040 0.00237 1.89687 A42 1.86203 -0.00020 0.00237 0.00074 0.00310 1.86513 A43 2.01705 0.00073 0.00491 -0.01031 0.00932 2.02637 A44 1.99607 0.00140 0.01361 0.00146 0.02979 2.02586 A45 2.17933 0.01129 0.03678 0.00013 0.05162 2.23096 D1 0.51308 0.00023 -0.00415 0.00668 0.00254 0.51562 D2 -2.64073 -0.00002 -0.01650 0.02696 0.01042 -2.63031 D3 2.67933 0.00015 -0.00372 0.00304 -0.00063 2.67870 D4 -0.47448 -0.00010 -0.01607 0.02333 0.00725 -0.46723 D5 -1.60954 0.00055 -0.00222 0.00633 0.00416 -1.60538 D6 1.51983 0.00030 -0.01457 0.02662 0.01204 1.53187 D7 -0.93824 0.00000 0.00553 -0.01009 -0.00444 -0.94268 D8 1.18841 -0.00053 -0.00366 -0.00662 -0.01021 1.17820 D9 -3.04767 -0.00011 0.00088 -0.00711 -0.00617 -3.05383 D10 -3.06634 0.00027 0.00961 -0.01275 -0.00310 -3.06944 D11 -0.93970 -0.00026 0.00042 -0.00929 -0.00887 -0.94856 D12 1.10742 0.00015 0.00495 -0.00978 -0.00483 1.10259 D13 1.14785 0.00016 0.00565 -0.00888 -0.00318 1.14467 D14 -3.00869 -0.00037 -0.00354 -0.00542 -0.00894 -3.01763 D15 -0.96158 0.00005 0.00099 -0.00591 -0.00490 -0.96648 D16 3.12079 0.00016 -0.01410 0.02621 0.01187 3.13266 D17 -0.03298 0.00017 -0.00627 0.01522 0.00883 -0.02415 D18 -0.00924 0.00036 -0.00249 0.00696 0.00439 -0.00486 D19 3.12018 0.00037 0.00534 -0.00403 0.00134 3.12152 D20 3.10129 0.00062 0.00574 0.00589 0.01207 3.11336 D21 -0.00575 -0.00002 0.02585 -0.04061 -0.01490 -0.02065 D22 -0.02831 0.00058 -0.00199 0.01669 0.01497 -0.01333 D23 -3.13535 -0.00006 0.01813 -0.02980 -0.01199 3.13584 D24 3.11488 -0.00054 -0.00049 0.00174 0.00137 3.11625 D25 -0.02442 -0.00009 0.01931 -0.03450 -0.01527 -0.03969 D26 -0.03931 -0.00048 0.00762 -0.00959 -0.00166 -0.04097 D27 3.10457 -0.00004 0.02743 -0.04584 -0.01829 3.08628 D28 0.04416 0.00011 -0.02954 0.01706 -0.01253 0.03163 D29 -3.09782 -0.00027 0.01170 -0.03659 -0.02547 -3.12330 D30 -3.13383 0.00086 -0.05027 0.06622 0.01598 -3.11786 D31 0.00736 0.00048 -0.00904 0.01256 0.00304 0.01040 D32 0.00870 -0.00031 0.05448 -0.05553 -0.00121 0.00749 D33 3.14126 -0.00058 0.01529 0.01323 0.02795 -3.11398 D34 -3.13248 0.00008 0.01257 -0.00037 0.01188 -3.12060 D35 0.00007 -0.00020 -0.02663 0.06839 0.04104 0.04111 D36 -0.07199 0.00010 -0.04793 0.06015 0.01225 -0.05974 D37 -2.34141 0.00011 -0.04513 0.10411 0.05901 -2.28239 D38 2.02777 -0.00017 -0.06672 0.10625 0.03976 2.06754 D39 3.07817 0.00039 -0.01029 -0.00490 -0.01572 3.06245 D40 0.80875 0.00040 -0.00750 0.03906 0.03105 0.83980 D41 -1.10526 0.00012 -0.02908 0.04120 0.01180 -1.09346 D42 0.08703 0.00004 0.01586 -0.02770 -0.01169 0.07533 D43 -3.05684 -0.00040 -0.00345 0.00832 0.00489 -3.05195 D44 2.36260 -0.00018 0.00977 -0.07215 -0.06220 2.30041 D45 -0.78126 -0.00061 -0.00954 -0.03613 -0.04562 -0.82688 D46 -2.01632 -0.00149 0.02639 -0.06172 -0.03524 -2.05157 D47 1.12300 -0.00192 0.00709 -0.02570 -0.01866 1.10434 D48 -0.09529 -0.01494 -0.18726 -0.02629 -0.21380 -0.30908 D49 2.62459 0.01724 0.25145 -0.04520 0.20598 2.83057 D50 2.12225 -0.01498 -0.20378 0.00244 -0.20118 1.92106 D51 -1.44106 0.01720 0.23492 -0.01647 0.21859 -1.22247 D52 -2.13678 -0.01534 -0.19466 -0.00695 -0.20150 -2.33828 D53 0.58310 0.01684 0.24404 -0.02587 0.21827 0.80137 D54 -0.40184 -0.00047 -0.01826 0.02798 0.00972 -0.39212 D55 -2.60158 0.00012 -0.00438 0.02348 0.01930 -2.58228 D56 1.70135 -0.00055 -0.01427 0.02503 0.01089 1.71224 D57 2.74206 -0.00002 0.00160 -0.00867 -0.00736 2.73470 D58 0.54233 0.00058 0.01548 -0.01317 0.00222 0.54455 D59 -1.43792 -0.00009 0.00559 -0.01162 -0.00619 -1.44412 D60 0.88423 -0.00098 0.00042 -0.00447 -0.00395 0.88028 D61 -1.25330 -0.00000 0.00953 -0.00532 0.00430 -1.24900 D62 3.00692 -0.00026 0.00693 -0.00817 -0.00115 3.00577 D63 3.07188 -0.00101 -0.01624 0.00806 -0.00817 3.06371 D64 0.93435 -0.00004 -0.00714 0.00721 0.00008 0.93443 D65 -1.08862 -0.00030 -0.00973 0.00436 -0.00536 -1.09398 D66 -1.19820 -0.00059 -0.00359 -0.00109 -0.00468 -1.20288 D67 2.94746 0.00039 0.00551 -0.00194 0.00357 2.95103 D68 0.92450 0.00013 0.00292 -0.00479 -0.00188 0.92262 Item Value Threshold Converged? Maximum Force 0.055282 0.000450 NO RMS Force 0.006386 0.000300 NO Maximum Displacement 0.251294 0.001800 NO RMS Displacement 0.045537 0.001200 NO Predicted change in Energy=-4.493031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063934 0.040379 -0.066833 2 6 0 -0.161903 -0.012898 1.440094 3 6 0 1.154754 -0.034391 2.207787 4 6 0 1.086979 -0.072970 3.618623 5 6 0 2.228754 -0.129707 4.457597 6 6 0 3.446592 -0.111150 3.894635 7 6 0 3.624263 -0.023542 2.422197 8 6 0 2.382805 -0.035166 1.567932 9 6 0 2.477691 -0.065492 0.076703 10 6 0 1.208956 -0.636438 -0.589165 11 1 0 1.161459 -1.716900 -0.406667 12 1 0 1.289944 -0.500698 -1.671483 13 1 0 3.374209 -0.606579 -0.242719 14 1 0 2.636102 0.972704 -0.264036 15 1 0 4.326282 -0.791627 2.076285 16 7 0 4.429755 1.342806 2.103789 17 8 0 4.443223 2.175005 2.990472 18 8 0 4.949544 1.412854 1.009498 19 1 0 4.344454 -0.178622 4.501383 20 1 0 2.108615 -0.174387 5.534282 21 1 0 0.086668 -0.064165 4.049389 22 8 0 -1.202381 -0.034711 2.062690 23 1 0 -0.968044 -0.413192 -0.484490 24 1 0 -0.083471 1.102786 -0.357109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511048 0.000000 3 C 2.581605 1.524270 0.000000 4 C 3.862646 2.511833 1.412990 0.000000 5 C 5.075019 3.851521 2.494837 1.418008 0.000000 6 C 5.295279 4.365278 2.846730 2.376007 1.341789 7 C 4.449961 3.911482 2.478824 2.805653 2.470136 8 C 2.943585 2.548014 1.384748 2.426094 2.895313 9 C 2.547875 2.971373 2.508515 3.805172 4.388431 10 C 1.533349 2.527043 2.861528 4.247100 5.173643 11 H 2.169125 2.839971 3.109060 4.348680 5.226794 12 H 2.168099 3.468100 3.909534 5.311250 6.211652 13 H 3.502901 3.960859 3.355349 4.519528 4.861322 14 H 2.863269 3.421155 3.052628 4.309090 4.865703 15 H 4.955722 4.599452 3.263326 3.659011 3.241668 16 N 5.157631 4.833399 3.554310 3.933611 3.543037 17 O 5.849632 5.328956 4.038323 4.088072 3.516820 18 O 5.308214 5.324009 4.234484 4.892302 4.655275 19 H 6.352200 5.450340 3.931358 3.376621 2.116718 20 H 6.011538 4.684411 3.463383 2.173425 1.084288 21 H 4.120302 2.621609 2.129129 1.089154 2.181619 22 O 2.415899 1.212723 2.361597 2.768315 4.185367 23 H 1.094340 2.124646 3.449364 4.601566 5.892717 24 H 1.101522 2.116800 3.066768 4.307993 5.481499 6 7 8 9 10 6 C 0.000000 7 C 1.485704 0.000000 8 C 2.559485 1.507024 0.000000 9 C 3.939221 2.611078 1.494552 0.000000 10 C 5.038592 3.908664 2.528343 1.542417 0.000000 11 H 5.128496 4.115257 2.866873 2.166394 1.096795 12 H 5.982019 4.736553 3.450344 2.157847 1.093799 13 H 4.167541 2.739386 2.141927 1.094783 2.192998 14 H 4.373348 3.030646 2.106197 1.104105 2.175269 15 H 2.131503 1.096559 2.146569 2.818313 4.104441 16 N 2.507534 1.617748 2.525065 3.146893 4.641440 17 O 2.652789 2.413968 3.339729 4.168115 5.583771 18 O 3.592419 2.411498 2.999460 3.027486 4.554923 19 H 1.085750 2.205842 3.531825 4.803686 5.996218 20 H 2.117220 3.464826 3.978254 5.471129 6.206407 21 H 3.363813 3.894095 3.380934 4.636725 4.806580 22 O 4.997481 4.840028 3.619164 4.181869 3.634413 23 H 6.225510 5.448848 3.947598 3.508408 2.190918 24 H 5.657943 4.768695 3.329150 2.848266 2.179247 11 12 13 14 15 11 H 0.000000 12 H 1.759379 0.000000 13 H 2.481120 2.529177 0.000000 14 H 3.070649 2.442122 1.743385 0.000000 15 H 4.127625 4.832158 2.513656 3.383293 0.000000 16 N 5.132831 5.244959 3.228062 2.993453 2.137116 17 O 6.120249 6.231883 4.396990 3.911909 3.106496 18 O 5.113753 4.923618 2.850936 2.677244 2.527098 19 H 6.048695 6.894784 4.861176 5.191651 2.501441 20 H 6.210582 7.259460 5.929778 5.934185 4.154128 21 H 4.872693 5.862321 5.433629 5.116672 4.732512 22 O 3.809885 4.513632 5.156271 4.600271 5.580254 23 H 2.498098 2.552474 4.353276 3.867710 5.893273 24 H 3.082684 2.486968 3.858830 2.724273 5.381090 16 17 18 19 20 16 N 0.000000 17 O 1.216117 0.000000 18 O 1.213492 2.182085 0.000000 19 H 2.840858 2.798601 3.884868 0.000000 20 H 4.411105 4.176243 5.573499 2.462900 0.000000 21 H 4.962593 5.011462 5.922000 4.283239 2.511041 22 O 5.798293 6.133227 6.407094 6.060967 4.799392 23 H 6.238506 6.932239 6.370581 7.289485 6.763762 24 H 5.146149 5.731223 5.224462 6.697274 6.414430 21 22 23 24 21 H 0.000000 22 O 2.368436 0.000000 23 H 4.668007 2.585785 0.000000 24 H 4.561573 2.898497 1.759797 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 -2.769118 -1.016453 -0.384506 2 6 0 -2.325431 0.427795 -0.360973 3 6 0 -0.874265 0.688167 0.025966 4 6 0 -0.434496 2.030860 0.043810 5 6 0 0.876724 2.422004 0.415907 6 6 0 1.768340 1.472166 0.737199 7 6 0 1.417405 0.028912 0.702869 8 6 0 -0.006340 -0.334952 0.368689 9 6 0 -0.468794 -1.755057 0.424593 10 6 0 -1.993888 -1.877359 0.619993 11 1 0 -2.250660 -1.581671 1.644492 12 1 0 -2.277758 -2.928188 0.512425 13 1 0 0.078046 -2.309726 1.193916 14 1 0 -0.180924 -2.232535 -0.528399 15 1 0 1.721616 -0.459962 1.636088 16 7 0 2.377896 -0.685700 -0.385201 17 8 0 2.926646 0.052236 -1.180980 18 8 0 2.465569 -1.893526 -0.307532 19 1 0 2.774344 1.732650 1.051772 20 1 0 1.147121 3.471995 0.425117 21 1 0 -1.172064 2.779114 -0.243183 22 8 0 -3.037503 1.371930 -0.629787 23 1 0 -3.847461 -1.045897 -0.200412 24 1 0 -2.616050 -1.387503 -1.410296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1070538 0.5832525 0.4266333 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 883.8152027551 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999876 0.003960 0.004987 -0.014435 Ang= 1.81 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999980 0.002711 -0.001184 0.005562 Ang= 0.72 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) = -667.099518996 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000915270 0.000304918 -0.000217656 2 6 -0.000506350 -0.001900677 0.000447461 3 6 -0.002218081 -0.000520487 0.003567014 4 6 -0.002493281 0.001673924 -0.003693079 5 6 -0.016606078 0.000108432 0.007350098 6 6 0.018046242 -0.001523636 -0.007562336 7 6 -0.002155819 -0.000128412 -0.001429841 8 6 0.002811118 -0.000043851 0.001103025 9 6 0.000325643 0.000501107 -0.000186687 10 6 0.000898485 0.000420863 0.000163253 11 1 0.000057497 0.000206567 -0.000030799 12 1 0.000044478 -0.000291718 0.000378260 13 1 0.000469682 0.000355679 0.000521951 14 1 0.000640835 0.000403777 -0.000105301 15 1 0.000638315 0.000340014 -0.000445201 16 7 0.005808361 0.008249658 -0.001946248 17 8 -0.002365255 -0.005845501 -0.000970425 18 8 -0.004200850 -0.004643454 0.002290098 19 1 0.001161791 0.002643480 -0.000372520 20 1 -0.000838921 -0.001174862 0.000429924 21 1 0.000014043 -0.000259156 0.000125281 22 8 0.000912543 0.000751313 0.000246838 23 1 0.000113448 0.000562985 0.000438447 24 1 0.000357424 -0.000190963 -0.000101558 ------------------------------------------------------------------- Cartesian Forces: Max 0.018046242 RMS 0.003696382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019926929 RMS 0.002133282 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 Update second derivatives using D2CorX and points 5 4 6 DE= -3.38D-03 DEPred=-4.49D-03 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 7.1352D-01 1.2274D+00 Trust test= 7.52D-01 RLast= 4.09D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00336 0.00405 0.00671 0.00751 Eigenvalues --- 0.01134 0.01268 0.01510 0.01562 0.02006 Eigenvalues --- 0.02631 0.02778 0.03331 0.03455 0.04174 Eigenvalues --- 0.04335 0.05038 0.05614 0.05820 0.05984 Eigenvalues --- 0.07024 0.07694 0.08069 0.08228 0.09443 Eigenvalues --- 0.09518 0.10722 0.12283 0.15032 0.16008 Eigenvalues --- 0.16081 0.17191 0.19063 0.19643 0.20247 Eigenvalues --- 0.20839 0.22353 0.24306 0.24685 0.24692 Eigenvalues --- 0.25082 0.25182 0.27150 0.28675 0.29030 Eigenvalues --- 0.29684 0.29901 0.30770 0.31859 0.31882 Eigenvalues --- 0.31954 0.31977 0.32013 0.32035 0.32081 Eigenvalues --- 0.33279 0.33360 0.34628 0.44044 0.47628 Eigenvalues --- 0.51603 0.52543 0.58732 0.94252 0.96544 Eigenvalues --- 1.00079 RFO step: Lambda=-1.55839811D-03 EMin= 2.32080887D-03 Quartic linear search produced a step of -0.21093. Iteration 1 RMS(Cart)= 0.04486485 RMS(Int)= 0.00153893 Iteration 2 RMS(Cart)= 0.00173111 RMS(Int)= 0.00021980 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00021979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85547 0.00028 0.00090 0.00041 0.00135 2.85682 R2 2.89761 0.00087 0.00070 0.00167 0.00245 2.90006 R3 2.06800 -0.00049 -0.00064 -0.00075 -0.00138 2.06662 R4 2.08158 -0.00016 -0.00049 0.00013 -0.00037 2.08121 R5 2.88045 -0.00110 -0.00829 0.00306 -0.00524 2.87521 R6 2.29171 -0.00067 0.00107 -0.00059 0.00048 2.29220 R7 2.67016 -0.00295 0.00123 -0.00488 -0.00351 2.66665 R8 2.61679 0.00274 0.00011 0.00021 0.00031 2.61710 R9 2.67965 0.00131 -0.00137 -0.00035 -0.00161 2.67803 R10 2.05820 0.00003 -0.00010 0.00016 0.00006 2.05827 R11 2.53561 0.01993 0.01868 0.01054 0.02918 2.56480 R12 2.04901 0.00057 0.00048 0.00025 0.00073 2.04974 R13 2.80757 -0.00084 0.00170 -0.00136 0.00021 2.80779 R14 2.05177 0.00059 0.00040 0.00047 0.00087 2.05264 R15 2.84786 -0.00322 0.00329 -0.01156 -0.00837 2.83949 R16 2.07220 0.00031 -0.00094 0.00130 0.00036 2.07255 R17 3.05710 -0.00215 -0.01466 0.00622 -0.00844 3.04866 R18 2.82429 -0.00101 -0.00048 -0.00021 -0.00073 2.82356 R19 2.91475 -0.00039 0.00103 -0.00214 -0.00113 2.91361 R20 2.06884 0.00006 -0.00034 0.00061 0.00027 2.06911 R21 2.08646 0.00050 -0.00060 0.00182 0.00122 2.08767 R22 2.07264 -0.00021 -0.00042 0.00002 -0.00040 2.07224 R23 2.06698 -0.00041 -0.00067 -0.00020 -0.00087 2.06611 R24 2.29813 -0.00473 0.00092 -0.00318 -0.00226 2.29587 R25 2.29317 -0.00413 -0.00066 -0.00210 -0.00277 2.29040 A1 1.95841 0.00011 0.00036 -0.00170 -0.00131 1.95710 A2 1.88855 -0.00049 -0.00164 0.00087 -0.00080 1.88775 A3 1.87094 0.00033 -0.00026 0.00131 0.00105 1.87199 A4 1.95291 0.00056 0.00136 0.00367 0.00500 1.95790 A5 1.92909 -0.00052 -0.00021 -0.00394 -0.00413 1.92496 A6 1.85931 -0.00001 0.00030 -0.00015 0.00016 1.85947 A7 2.03394 -0.00005 0.00126 -0.00196 -0.00080 2.03314 A8 2.17517 0.00078 -0.00118 0.00222 0.00091 2.17608 A9 2.07406 -0.00073 -0.00016 -0.00036 -0.00065 2.07342 A10 2.05086 -0.00097 -0.00025 0.00167 0.00157 2.05242 A11 2.13333 -0.00049 0.00008 -0.00205 -0.00195 2.13138 A12 2.09889 0.00147 0.00020 0.00038 0.00042 2.09931 A13 2.15703 -0.00088 0.00024 -0.00063 -0.00044 2.15658 A14 2.02498 0.00057 -0.00067 0.00363 0.00312 2.02810 A15 2.10115 0.00030 0.00009 -0.00290 -0.00265 2.09849 A16 2.07376 -0.00095 -0.00008 0.00044 0.00016 2.07392 A17 2.09433 -0.00032 -0.00081 0.00142 0.00091 2.09523 A18 2.11502 0.00127 0.00061 -0.00218 -0.00128 2.11374 A19 2.12371 -0.00288 -0.00312 -0.00425 -0.00828 2.11543 A20 2.11208 0.00255 0.00247 0.00328 0.00563 2.11771 A21 2.04723 0.00034 0.00034 0.00175 0.00198 2.04921 A22 2.05198 0.00009 -0.00207 0.00497 0.00261 2.05458 A23 1.92612 0.00025 0.00435 -0.00089 0.00377 1.92989 A24 1.88012 0.00162 -0.00093 0.00490 0.00399 1.88411 A25 1.92108 0.00052 0.00466 -0.00300 0.00165 1.92274 A26 1.88085 -0.00181 -0.00693 0.00038 -0.00621 1.87464 A27 1.78314 -0.00084 0.00042 -0.00793 -0.00764 1.77550 A28 2.05854 0.00318 0.00379 0.00288 0.00636 2.06490 A29 2.11456 0.00058 0.00188 0.00290 0.00490 2.11946 A30 2.11000 -0.00376 -0.00573 -0.00581 -0.01120 2.09880 A31 1.96712 -0.00047 -0.00294 0.00017 -0.00280 1.96432 A32 1.93172 -0.00034 -0.00204 -0.00125 -0.00327 1.92845 A33 1.87334 0.00005 0.00159 -0.00061 0.00098 1.87433 A34 1.94410 0.00075 0.00136 0.00258 0.00403 1.94813 A35 1.91013 0.00036 0.00132 0.00170 0.00298 1.91310 A36 1.83092 -0.00036 0.00104 -0.00288 -0.00185 1.82908 A37 1.95238 0.00026 0.00006 -0.00083 -0.00077 1.95161 A38 1.92005 -0.00016 -0.00013 -0.00089 -0.00102 1.91903 A39 1.92172 0.00012 0.00083 0.00154 0.00237 1.92409 A40 1.90545 0.00004 -0.00108 0.00078 -0.00029 1.90516 A41 1.89687 -0.00024 0.00028 0.00034 0.00061 1.89748 A42 1.86513 -0.00002 0.00002 -0.00093 -0.00091 1.86422 A43 2.02637 -0.00260 -0.00056 -0.00871 -0.00818 2.01819 A44 2.02586 -0.00463 -0.00238 -0.01147 -0.01276 2.01310 A45 2.23096 0.00723 -0.00035 0.02007 0.02081 2.25177 D1 0.51562 -0.00001 -0.00173 0.01467 0.01298 0.52860 D2 -2.63031 -0.00058 -0.00693 -0.01183 -0.01870 -2.64901 D3 2.67870 0.00043 -0.00093 0.01882 0.01788 2.69659 D4 -0.46723 -0.00014 -0.00614 -0.00768 -0.01379 -0.48102 D5 -1.60538 0.00034 -0.00151 0.01973 0.01821 -1.58717 D6 1.53187 -0.00023 -0.00671 -0.00677 -0.01346 1.51841 D7 -0.94268 -0.00029 0.00252 -0.00846 -0.00598 -0.94866 D8 1.17820 -0.00018 0.00110 -0.00864 -0.00757 1.17063 D9 -3.05383 -0.00024 0.00155 -0.00939 -0.00787 -3.06170 D10 -3.06944 -0.00014 0.00341 -0.01103 -0.00764 -3.07708 D11 -0.94856 -0.00003 0.00199 -0.01122 -0.00923 -0.95779 D12 1.10259 -0.00009 0.00244 -0.01197 -0.00953 1.09306 D13 1.14467 -0.00015 0.00229 -0.01061 -0.00832 1.13635 D14 -3.01763 -0.00004 0.00087 -0.01080 -0.00991 -3.02755 D15 -0.96648 -0.00010 0.00132 -0.01154 -0.01021 -0.97669 D16 3.13266 -0.00036 -0.00654 -0.01167 -0.01799 3.11467 D17 -0.02415 -0.00019 -0.00366 -0.01163 -0.01525 -0.03940 D18 -0.00486 0.00017 -0.00164 0.01322 0.01173 0.00687 D19 3.12152 0.00034 0.00125 0.01326 0.01447 3.13599 D20 3.11336 0.00018 -0.00090 0.01852 0.01744 3.13080 D21 -0.02065 0.00032 0.01055 0.00341 0.01390 -0.00675 D22 -0.01333 0.00003 -0.00373 0.01851 0.01477 0.00144 D23 3.13584 0.00017 0.00772 0.00340 0.01124 -3.13611 D24 3.11625 -0.00012 -0.00043 0.00243 0.00201 3.11826 D25 -0.03969 0.00017 0.00875 -0.00020 0.00842 -0.03127 D26 -0.04097 0.00003 0.00253 0.00247 0.00483 -0.03614 D27 3.08628 0.00032 0.01172 -0.00016 0.01124 3.09751 D28 0.03163 0.00016 -0.00582 0.02064 0.01501 0.04664 D29 -3.12330 0.00016 0.00872 -0.00620 0.00263 -3.12066 D30 -3.11786 0.00001 -0.01777 0.03641 0.01871 -3.09915 D31 0.01040 0.00001 -0.00323 0.00957 0.00633 0.01673 D32 0.00749 -0.00067 0.01586 -0.07949 -0.06360 -0.05611 D33 -3.11398 -0.00122 -0.00151 -0.12727 -0.12897 3.04024 D34 -3.12060 -0.00066 0.00109 -0.05235 -0.05110 3.11148 D35 0.04111 -0.00121 -0.01628 -0.10013 -0.11647 -0.07536 D36 -0.05974 0.00089 -0.01631 0.09811 0.08152 0.02178 D37 -2.28239 -0.00016 -0.02538 0.09890 0.07330 -2.20909 D38 2.06754 -0.00014 -0.02750 0.10608 0.07835 2.14588 D39 3.06245 0.00145 0.00037 0.14421 0.14446 -3.07628 D40 0.83980 0.00040 -0.00870 0.14500 0.13624 0.97603 D41 -1.09346 0.00042 -0.01082 0.15218 0.14129 -0.95217 D42 0.07533 -0.00041 0.00701 -0.05653 -0.04990 0.02544 D43 -3.05195 -0.00074 -0.00202 -0.05398 -0.05636 -3.10831 D44 2.30041 0.00051 0.01592 -0.05632 -0.04069 2.25972 D45 -0.82688 0.00018 0.00689 -0.05377 -0.04715 -0.87403 D46 -2.05157 -0.00115 0.01500 -0.06683 -0.05196 -2.10353 D47 1.10434 -0.00147 0.00597 -0.06428 -0.05843 1.04591 D48 -0.30908 0.00022 -0.00855 0.05598 0.04767 -0.26142 D49 2.83057 0.00071 0.02859 0.00515 0.03397 2.86454 D50 1.92106 0.00020 -0.01595 0.06556 0.04943 1.97049 D51 -1.22247 0.00070 0.02120 0.01474 0.03573 -1.18673 D52 -2.33828 -0.00032 -0.01327 0.05869 0.04540 -2.29289 D53 0.80137 0.00017 0.02388 0.00787 0.03170 0.83307 D54 -0.39212 -0.00009 -0.00728 0.00710 -0.00010 -0.39222 D55 -2.58228 -0.00046 -0.00533 0.00453 -0.00076 -2.58303 D56 1.71224 0.00011 -0.00638 0.00892 0.00255 1.71479 D57 2.73470 0.00027 0.00201 0.00447 0.00658 2.74128 D58 0.54455 -0.00010 0.00397 0.00190 0.00592 0.55047 D59 -1.44412 0.00047 0.00291 0.00628 0.00922 -1.43489 D60 0.88028 -0.00003 0.00096 -0.00330 -0.00237 0.87791 D61 -1.24900 -0.00002 0.00182 -0.00217 -0.00037 -1.24937 D62 3.00577 0.00013 0.00223 -0.00167 0.00053 3.00630 D63 3.06371 -0.00025 -0.00293 -0.00280 -0.00572 3.05799 D64 0.93443 -0.00024 -0.00206 -0.00167 -0.00372 0.93071 D65 -1.09398 -0.00010 -0.00166 -0.00117 -0.00282 -1.09680 D66 -1.20288 -0.00003 -0.00004 -0.00380 -0.00382 -1.20670 D67 2.95103 -0.00003 0.00083 -0.00267 -0.00183 2.94920 D68 0.92262 0.00012 0.00123 -0.00217 -0.00093 0.92169 Item Value Threshold Converged? Maximum Force 0.019927 0.000450 NO RMS Force 0.002133 0.000300 NO Maximum Displacement 0.335858 0.001800 NO RMS Displacement 0.044861 0.001200 NO Predicted change in Energy=-1.183130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059084 0.048906 -0.062664 2 6 0 -0.165620 -0.039326 1.442757 3 6 0 1.144657 -0.057776 2.215922 4 6 0 1.071935 -0.106070 3.624351 5 6 0 2.210857 -0.140659 4.466958 6 6 0 3.443834 -0.071677 3.903852 7 6 0 3.615228 -0.032771 2.428466 8 6 0 2.374980 -0.043475 1.580253 9 6 0 2.482250 -0.048774 0.089955 10 6 0 1.219993 -0.613890 -0.591629 11 1 0 1.176066 -1.697041 -0.426270 12 1 0 1.306217 -0.462005 -1.670925 13 1 0 3.384800 -0.581216 -0.227493 14 1 0 2.642249 0.995438 -0.233298 15 1 0 4.304920 -0.819590 2.099685 16 7 0 4.441238 1.302820 2.058898 17 8 0 4.514724 2.136061 2.940005 18 8 0 4.916852 1.326901 0.944347 19 1 0 4.340082 -0.000894 4.513427 20 1 0 2.088676 -0.196904 5.543261 21 1 0 0.071181 -0.120042 4.054033 22 8 0 -1.209126 -0.059247 2.060833 23 1 0 -0.961695 -0.392264 -0.494684 24 1 0 -0.073893 1.117396 -0.329185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511763 0.000000 3 C 2.579211 1.521497 0.000000 4 C 3.859702 2.509054 1.411131 0.000000 5 C 5.070113 3.847559 2.492150 1.417155 0.000000 6 C 5.293225 4.368776 2.852282 2.388558 1.357232 7 C 4.439929 3.907235 2.479823 2.811379 2.477770 8 C 2.938092 2.544322 1.384910 2.424908 2.892999 9 C 2.547786 2.973445 2.511767 3.805815 4.386371 10 C 1.534647 2.527603 2.863090 4.249034 5.176395 11 H 2.169363 2.835737 3.109559 4.353109 5.238015 12 H 2.170618 3.469868 3.911149 5.312394 6.212507 13 H 3.504934 3.960917 3.355966 4.517943 4.859023 14 H 2.867445 3.429872 3.057895 4.308209 4.854814 15 H 4.947178 4.585423 3.252865 3.644984 3.232650 16 N 5.130909 4.837781 3.569779 3.973388 3.585663 17 O 5.855934 5.373982 4.085898 4.165126 3.580899 18 O 5.235197 5.286446 4.214699 4.900940 4.678133 19 H 6.347893 5.452691 3.936051 3.388554 2.134312 20 H 6.008301 4.681967 3.461460 2.173529 1.084675 21 H 4.122221 2.623233 2.129526 1.089188 2.179254 22 O 2.417340 1.212979 2.358888 2.765867 4.182386 23 H 1.093608 2.124141 3.449056 4.602609 5.894598 24 H 1.101328 2.118064 3.056709 4.294210 5.459467 6 7 8 9 10 6 C 0.000000 7 C 1.485818 0.000000 8 C 2.557803 1.502596 0.000000 9 C 3.933317 2.598564 1.494163 0.000000 10 C 5.044682 3.898183 2.525162 1.541819 0.000000 11 H 5.151169 4.107168 2.863183 2.165500 1.096581 12 H 5.983303 4.724488 3.447838 2.157432 1.093336 13 H 4.163068 2.721766 2.139357 1.094927 2.195461 14 H 4.347101 3.014779 2.107069 1.104749 2.177418 15 H 2.134447 1.096748 2.144022 2.820515 4.099056 16 N 2.507571 1.613281 2.512176 3.088880 4.590805 17 O 2.636269 2.403039 3.343322 4.126408 5.557870 18 O 3.589495 2.396986 2.956927 2.923997 4.448894 19 H 1.086209 2.207598 3.530856 4.798014 6.014342 20 H 2.130680 3.472643 3.976297 5.469496 6.210102 21 H 3.376342 3.900046 3.381264 4.640286 4.811012 22 O 5.004689 4.838414 3.616217 4.184582 3.639203 23 H 6.233665 5.442634 3.944670 3.510063 2.195058 24 H 5.630889 4.747330 3.315201 2.840686 2.177238 11 12 13 14 15 11 H 0.000000 12 H 1.758244 0.000000 13 H 2.482556 2.533419 0.000000 14 H 3.071868 2.444564 1.742772 0.000000 15 H 4.115835 4.830900 2.513803 3.391403 0.000000 16 N 5.082969 5.182137 3.145352 2.930018 2.127174 17 O 6.096812 6.189115 4.323583 3.857076 3.079939 18 O 5.001630 4.803802 2.713173 2.582738 2.513303 19 H 6.106432 6.903852 4.870899 5.138746 2.549048 20 H 6.222424 7.261336 5.926992 5.924251 4.142184 21 H 4.876557 5.866635 5.433620 5.122099 4.715230 22 O 3.815388 4.518317 5.158783 4.605267 5.566358 23 H 2.505423 2.555745 4.358797 3.870717 5.886475 24 H 3.081051 2.489875 3.854631 2.720569 5.368923 16 17 18 19 20 16 N 0.000000 17 O 1.214924 0.000000 18 O 1.212028 2.190684 0.000000 19 H 2.781117 2.659461 3.851498 0.000000 20 H 4.463687 4.255041 5.609863 2.483507 0.000000 21 H 5.010240 5.106480 5.936693 4.295201 2.508783 22 O 5.812215 6.193123 6.379306 6.067316 4.798099 23 H 6.211745 6.941230 6.291554 7.303641 6.767548 24 H 5.111138 5.725442 5.154931 6.647152 6.394506 21 22 23 24 21 H 0.000000 22 O 2.369753 0.000000 23 H 4.672447 2.588974 0.000000 24 H 4.556852 2.895760 1.759163 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 -2.742291 -1.051564 -0.385611 2 6 0 -2.337187 0.404135 -0.338093 3 6 0 -0.890925 0.694282 0.034864 4 6 0 -0.478864 2.043778 0.053773 5 6 0 0.832857 2.457738 0.394876 6 6 0 1.766820 1.512097 0.669749 7 6 0 1.418078 0.067893 0.687291 8 6 0 0.001437 -0.313021 0.361982 9 6 0 -0.421628 -1.745407 0.404526 10 6 0 -1.941718 -1.907175 0.605426 11 1 0 -2.200391 -1.628894 1.634084 12 1 0 -2.200642 -2.962991 0.488830 13 1 0 0.146156 -2.290338 1.165799 14 1 0 -0.123122 -2.206483 -0.554001 15 1 0 1.724949 -0.391233 1.634861 16 7 0 2.375673 -0.687724 -0.368516 17 8 0 2.961265 0.030286 -1.154381 18 8 0 2.423114 -1.893513 -0.255222 19 1 0 2.805461 1.777873 0.844218 20 1 0 1.082725 3.513137 0.409655 21 1 0 -1.235714 2.781444 -0.209588 22 8 0 -3.068578 1.333263 -0.608473 23 1 0 -3.819476 -1.111618 -0.206604 24 1 0 -2.575541 -1.403646 -1.415736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1070225 0.5879745 0.4256852 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 884.7683721575 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= 5.26D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 0.004033 -0.000489 -0.005109 Ang= 0.75 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) = -667.100366849 A.U. after 15 cycles NFock= 15 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 -0.000007206 -0.000779322 0.000026624 2 6 -0.001292017 0.002262863 -0.000073191 3 6 -0.000925509 -0.001400957 0.002202292 4 6 -0.001206385 -0.001639212 -0.001918908 5 6 -0.002588159 -0.000959253 0.001683711 6 6 0.003563679 0.001908814 -0.002205075 7 6 -0.002655114 0.004527507 0.001043430 8 6 0.002639848 -0.000453644 -0.000226397 9 6 -0.001168775 -0.001166956 -0.000760212 10 6 0.000428766 0.000165605 0.000032307 11 1 0.000068058 0.000000681 -0.000072513 12 1 -0.000185764 -0.000128746 0.000069890 13 1 -0.000301004 0.000332444 -0.000009419 14 1 0.000177892 -0.000214045 0.000221538 15 1 0.000431164 -0.000919165 0.000114607 16 7 0.003789485 0.000202108 0.001051678 17 8 -0.000330239 -0.001623549 -0.002850516 18 8 -0.001169555 0.001163112 0.001790703 19 1 0.000272857 -0.001990089 -0.000310401 20 1 -0.000447142 0.000815403 0.000171220 21 1 0.000022451 0.000397868 -0.000051950 22 8 0.000832101 -0.000653216 -0.000173594 23 1 0.000004754 0.000134530 -0.000079386 24 1 0.000045814 0.000017219 0.000323561 ------------------------------------------------------------------- Cartesian Forces: Max 0.004527507 RMS 0.001364974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004006737 RMS 0.000705158 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -8.48D-04 DEPred=-1.18D-03 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 1.2000D+00 1.1526D+00 Trust test= 7.17D-01 RLast= 3.84D-01 DXMaxT set to 1.15D+00 ITU= 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00374 0.00555 0.00672 0.00751 Eigenvalues --- 0.01192 0.01278 0.01528 0.01604 0.02036 Eigenvalues --- 0.02657 0.02786 0.03332 0.03448 0.04318 Eigenvalues --- 0.04526 0.05038 0.05612 0.05699 0.05986 Eigenvalues --- 0.07089 0.07622 0.08064 0.08223 0.09426 Eigenvalues --- 0.09494 0.10709 0.12275 0.15028 0.15978 Eigenvalues --- 0.16082 0.17465 0.19017 0.19690 0.20471 Eigenvalues --- 0.20833 0.22318 0.24288 0.24662 0.24768 Eigenvalues --- 0.25164 0.25953 0.27237 0.28671 0.29034 Eigenvalues --- 0.29767 0.30137 0.30793 0.31800 0.31877 Eigenvalues --- 0.31923 0.31982 0.32011 0.32036 0.32096 Eigenvalues --- 0.33273 0.33349 0.34586 0.36189 0.45641 Eigenvalues --- 0.50591 0.52527 0.56911 0.93289 0.95140 Eigenvalues --- 0.99995 RFO step: Lambda=-7.90841570D-04 EMin= 2.26520824D-03 Quartic linear search produced a step of -0.16611. Iteration 1 RMS(Cart)= 0.02505250 RMS(Int)= 0.00086293 Iteration 2 RMS(Cart)= 0.00080392 RMS(Int)= 0.00048442 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00048442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85682 -0.00045 -0.00022 -0.00143 -0.00167 2.85515 R2 2.90006 0.00009 -0.00041 0.00109 0.00069 2.90076 R3 2.06662 -0.00003 0.00023 -0.00134 -0.00111 2.06550 R4 2.08121 -0.00006 0.00006 -0.00078 -0.00072 2.08049 R5 2.87521 0.00023 0.00087 0.00477 0.00563 2.88085 R6 2.29220 -0.00079 -0.00008 -0.00107 -0.00115 2.29105 R7 2.66665 -0.00180 0.00058 -0.00284 -0.00265 2.66400 R8 2.61710 0.00197 -0.00005 0.00635 0.00593 2.62303 R9 2.67803 0.00047 0.00027 0.00428 0.00450 2.68253 R10 2.05827 -0.00005 -0.00001 -0.00054 -0.00055 2.05771 R11 2.56480 0.00401 -0.00485 0.03249 0.02802 2.59281 R12 2.04974 0.00018 -0.00012 0.00051 0.00039 2.05013 R13 2.80779 -0.00078 -0.00004 -0.00870 -0.00833 2.79946 R14 2.05264 -0.00008 -0.00014 0.00030 0.00016 2.05280 R15 2.83949 0.00051 0.00139 -0.00431 -0.00289 2.83660 R16 2.07255 0.00090 -0.00006 0.00221 0.00215 2.07471 R17 3.04866 0.00096 0.00140 0.00413 0.00553 3.05419 R18 2.82356 0.00059 0.00012 0.00006 0.00019 2.82375 R19 2.91361 -0.00024 0.00019 -0.00103 -0.00084 2.91277 R20 2.06911 -0.00041 -0.00005 -0.00161 -0.00165 2.06746 R21 2.08767 -0.00024 -0.00020 -0.00028 -0.00048 2.08719 R22 2.07224 -0.00001 0.00007 -0.00091 -0.00084 2.07140 R23 2.06611 -0.00010 0.00015 -0.00146 -0.00131 2.06479 R24 2.29587 -0.00320 0.00037 -0.00503 -0.00465 2.29122 R25 2.29040 -0.00208 0.00046 -0.00380 -0.00334 2.28706 A1 1.95710 0.00019 0.00022 -0.00094 -0.00078 1.95632 A2 1.88775 0.00002 0.00013 0.00024 0.00040 1.88815 A3 1.87199 -0.00028 -0.00017 -0.00257 -0.00274 1.86925 A4 1.95790 -0.00008 -0.00083 0.00453 0.00370 1.96161 A5 1.92496 0.00010 0.00069 -0.00121 -0.00050 1.92446 A6 1.85947 0.00003 -0.00003 -0.00030 -0.00034 1.85913 A7 2.03314 0.00006 0.00013 -0.00225 -0.00217 2.03097 A8 2.17608 0.00033 -0.00015 0.00520 0.00507 2.18116 A9 2.07342 -0.00038 0.00011 -0.00268 -0.00255 2.07086 A10 2.05242 -0.00097 -0.00026 -0.00424 -0.00434 2.04808 A11 2.13138 0.00032 0.00032 0.00130 0.00174 2.13312 A12 2.09931 0.00065 -0.00007 0.00302 0.00265 2.10197 A13 2.15658 -0.00030 0.00007 -0.00227 -0.00216 2.15443 A14 2.02810 0.00010 -0.00052 -0.00092 -0.00149 2.02661 A15 2.09849 0.00020 0.00044 0.00324 0.00363 2.10212 A16 2.07392 -0.00011 -0.00003 -0.00285 -0.00204 2.07189 A17 2.09523 -0.00035 -0.00015 -0.00306 -0.00367 2.09156 A18 2.11374 0.00047 0.00021 0.00553 0.00527 2.11901 A19 2.11543 -0.00003 0.00138 -0.00489 -0.00513 2.11030 A20 2.11771 0.00038 -0.00093 0.01025 0.00567 2.12338 A21 2.04921 -0.00032 -0.00033 -0.00023 -0.00411 2.04510 A22 2.05458 -0.00042 -0.00043 0.00410 0.00422 2.05881 A23 1.92989 -0.00020 -0.00063 -0.00424 -0.00504 1.92485 A24 1.88411 -0.00020 -0.00066 0.00806 0.00703 1.89114 A25 1.92274 -0.00047 -0.00027 -0.00718 -0.00751 1.91522 A26 1.87464 0.00191 0.00103 0.01210 0.01269 1.88734 A27 1.77550 -0.00055 0.00127 -0.01450 -0.01306 1.76244 A28 2.06490 0.00022 -0.00106 0.00185 0.00086 2.06576 A29 2.11946 -0.00122 -0.00081 -0.00268 -0.00360 2.11586 A30 2.09880 0.00099 0.00186 0.00070 0.00246 2.10126 A31 1.96432 0.00067 0.00047 0.00214 0.00261 1.96693 A32 1.92845 -0.00018 0.00054 -0.00095 -0.00042 1.92803 A33 1.87433 -0.00032 -0.00016 -0.00284 -0.00301 1.87132 A34 1.94813 -0.00012 -0.00067 0.00418 0.00351 1.95164 A35 1.91310 -0.00009 -0.00049 0.00143 0.00093 1.91403 A36 1.82908 -0.00001 0.00031 -0.00470 -0.00439 1.82468 A37 1.95161 0.00007 0.00013 0.00141 0.00153 1.95314 A38 1.91903 0.00011 0.00017 0.00080 0.00097 1.92000 A39 1.92409 -0.00019 -0.00039 -0.00018 -0.00057 1.92352 A40 1.90516 -0.00004 0.00005 -0.00028 -0.00023 1.90493 A41 1.89748 0.00009 -0.00010 0.00025 0.00016 1.89764 A42 1.86422 -0.00004 0.00015 -0.00218 -0.00203 1.86219 A43 2.01819 0.00018 0.00136 -0.00188 -0.00057 2.01762 A44 2.01310 0.00099 0.00212 -0.00505 -0.00298 2.01012 A45 2.25177 -0.00115 -0.00346 0.00718 0.00368 2.25544 D1 0.52860 -0.00020 -0.00216 0.00240 0.00025 0.52885 D2 -2.64901 0.00032 0.00311 0.01145 0.01459 -2.63442 D3 2.69659 -0.00016 -0.00297 0.00771 0.00472 2.70131 D4 -0.48102 0.00037 0.00229 0.01675 0.01906 -0.46195 D5 -1.58717 -0.00026 -0.00302 0.00618 0.00315 -1.58402 D6 1.51841 0.00027 0.00224 0.01523 0.01750 1.53591 D7 -0.94866 0.00004 0.00099 -0.00526 -0.00426 -0.95291 D8 1.17063 0.00011 0.00126 -0.00411 -0.00285 1.16779 D9 -3.06170 0.00001 0.00131 -0.00640 -0.00509 -3.06679 D10 -3.07708 -0.00007 0.00127 -0.00821 -0.00693 -3.08401 D11 -0.95779 -0.00000 0.00153 -0.00706 -0.00552 -0.96331 D12 1.09306 -0.00010 0.00158 -0.00935 -0.00776 1.08530 D13 1.13635 -0.00013 0.00138 -0.00994 -0.00855 1.12779 D14 -3.02755 -0.00006 0.00165 -0.00879 -0.00715 -3.03469 D15 -0.97669 -0.00016 0.00170 -0.01108 -0.00939 -0.98608 D16 3.11467 0.00030 0.00299 0.00068 0.00370 3.11837 D17 -0.03940 0.00042 0.00253 0.00818 0.01071 -0.02868 D18 0.00687 -0.00021 -0.00195 -0.00798 -0.00986 -0.00298 D19 3.13599 -0.00009 -0.00240 -0.00047 -0.00285 3.13314 D20 3.13080 0.00006 -0.00290 0.01756 0.01457 -3.13782 D21 -0.00675 -0.00016 -0.00231 0.00487 0.00260 -0.00416 D22 0.00144 -0.00005 -0.00245 0.01021 0.00769 0.00913 D23 -3.13611 -0.00027 -0.00187 -0.00248 -0.00428 -3.14039 D24 3.11826 -0.00033 -0.00033 -0.00093 -0.00132 3.11694 D25 -0.03127 -0.00051 -0.00140 -0.01845 -0.01984 -0.05111 D26 -0.03614 -0.00022 -0.00080 0.00672 0.00585 -0.03028 D27 3.09751 -0.00040 -0.00187 -0.01080 -0.01266 3.08485 D28 0.04664 -0.00013 -0.00249 0.00876 0.00636 0.05300 D29 -3.12066 -0.00004 -0.00044 -0.00822 -0.00845 -3.12911 D30 -3.09915 0.00010 -0.00311 0.02193 0.01881 -3.08034 D31 0.01673 0.00019 -0.00105 0.00495 0.00401 0.02074 D32 -0.05611 0.00051 0.01056 -0.04439 -0.03382 -0.08993 D33 3.04024 0.00125 0.02142 0.09332 0.11512 -3.12783 D34 3.11148 0.00043 0.00849 -0.02709 -0.01864 3.09285 D35 -0.07536 0.00117 0.01935 0.11062 0.13030 0.05494 D36 0.02178 -0.00075 -0.01354 0.06009 0.04654 0.06832 D37 -2.20909 0.00048 -0.01218 0.07082 0.05839 -2.15070 D38 2.14588 0.00133 -0.01301 0.08570 0.07251 2.21840 D39 -3.07628 -0.00148 -0.02400 -0.07268 -0.09618 3.11072 D40 0.97603 -0.00025 -0.02263 -0.06195 -0.08434 0.89170 D41 -0.95217 0.00060 -0.02347 -0.04707 -0.07021 -1.02239 D42 0.02544 0.00055 0.00829 -0.04002 -0.03180 -0.00636 D43 -3.10831 0.00074 0.00936 -0.02270 -0.01341 -3.12172 D44 2.25972 -0.00054 0.00676 -0.04934 -0.04245 2.21727 D45 -0.87403 -0.00036 0.00783 -0.03202 -0.02406 -0.89810 D46 -2.10353 -0.00044 0.00863 -0.06345 -0.05482 -2.15835 D47 1.04591 -0.00025 0.00971 -0.04613 -0.03644 1.00947 D48 -0.26142 -0.00076 -0.00792 0.03136 0.02315 -0.23827 D49 2.86454 0.00020 -0.00564 0.04624 0.04030 2.90484 D50 1.97049 -0.00016 -0.00821 0.04958 0.04166 2.01215 D51 -1.18673 0.00080 -0.00594 0.06446 0.05881 -1.12792 D52 -2.29289 -0.00020 -0.00754 0.03970 0.03216 -2.26073 D53 0.83307 0.00076 -0.00527 0.05457 0.04931 0.88238 D54 -0.39222 0.00026 0.00002 0.01603 0.01602 -0.37620 D55 -2.58303 0.00006 0.00013 0.00963 0.00973 -2.57331 D56 1.71479 0.00035 -0.00042 0.01722 0.01676 1.73155 D57 2.74128 0.00008 -0.00109 -0.00183 -0.00287 2.73840 D58 0.55047 -0.00012 -0.00098 -0.00823 -0.00917 0.54129 D59 -1.43489 0.00016 -0.00153 -0.00064 -0.00214 -1.43703 D60 0.87791 0.00007 0.00039 -0.00349 -0.00312 0.87479 D61 -1.24937 -0.00008 0.00006 -0.00525 -0.00519 -1.25456 D62 3.00630 -0.00006 -0.00009 -0.00264 -0.00273 3.00357 D63 3.05799 0.00025 0.00095 0.00017 0.00112 3.05911 D64 0.93071 0.00009 0.00062 -0.00158 -0.00096 0.92975 D65 -1.09680 0.00011 0.00047 0.00103 0.00150 -1.09530 D66 -1.20670 0.00011 0.00064 -0.00227 -0.00164 -1.20834 D67 2.94920 -0.00005 0.00030 -0.00402 -0.00371 2.94549 D68 0.92169 -0.00003 0.00015 -0.00141 -0.00125 0.92044 Item Value Threshold Converged? Maximum Force 0.004007 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.163818 0.001800 NO RMS Displacement 0.024793 0.001200 NO Predicted change in Energy=-4.670664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062012 0.044551 -0.062103 2 6 0 -0.173785 -0.049656 1.441688 3 6 0 1.137799 -0.061877 2.218624 4 6 0 1.056978 -0.120204 3.624825 5 6 0 2.194535 -0.133451 4.473866 6 6 0 3.440026 -0.023737 3.908838 7 6 0 3.609339 -0.007583 2.437226 8 6 0 2.372881 -0.024390 1.586294 9 6 0 2.480880 -0.034889 0.095975 10 6 0 1.223993 -0.608550 -0.587383 11 1 0 1.188460 -1.691785 -0.423517 12 1 0 1.310992 -0.456920 -1.665948 13 1 0 3.389055 -0.557880 -0.218111 14 1 0 2.636129 1.009560 -0.227948 15 1 0 4.286492 -0.812669 2.123124 16 7 0 4.476436 1.296902 2.038991 17 8 0 4.601413 2.129334 2.911632 18 8 0 4.907593 1.302849 0.908150 19 1 0 4.343310 -0.041136 4.512004 20 1 0 2.064688 -0.191081 5.549406 21 1 0 0.053438 -0.148073 4.046517 22 8 0 -1.215924 -0.093314 2.059653 23 1 0 -0.961519 -0.396418 -0.499278 24 1 0 -0.079878 1.114314 -0.321671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510879 0.000000 3 C 2.579261 1.524478 0.000000 4 C 3.856517 2.507158 1.409729 0.000000 5 C 5.069389 3.848385 2.491572 1.419536 0.000000 6 C 5.295027 4.375744 2.856313 2.401851 1.372057 7 C 4.441642 3.912148 2.481783 2.817379 2.483026 8 C 2.941202 2.550893 1.388046 2.428248 2.895130 9 C 2.549038 2.976308 2.512017 3.806252 4.388353 10 C 1.535014 2.526514 2.860062 4.243709 5.175318 11 H 2.170060 2.833953 3.104847 4.344678 5.236884 12 H 2.170007 3.468116 3.908447 5.307559 6.211490 13 H 3.506725 3.963213 3.354378 4.516448 4.860213 14 H 2.870315 3.435875 3.062464 4.314389 4.858862 15 H 4.941612 4.576092 3.238375 3.628274 3.219256 16 N 5.155627 4.877965 3.609022 4.026879 3.630647 17 O 5.910749 5.450803 4.156716 4.258179 3.654290 18 O 5.217440 5.285294 4.217958 4.922666 4.705101 19 H 6.351114 5.461782 3.941487 3.404896 2.151095 20 H 6.005615 4.680183 3.459758 2.173595 1.084881 21 H 4.114753 2.616573 2.127078 1.088895 2.183377 22 O 2.419167 1.212369 2.359295 2.759813 4.178668 23 H 1.093018 2.123232 3.450513 4.599875 5.895930 24 H 1.100948 2.114966 3.052746 4.288509 5.452252 6 7 8 9 10 6 C 0.000000 7 C 1.481408 0.000000 8 C 2.555975 1.501066 0.000000 9 C 3.931668 2.599158 1.494264 0.000000 10 C 5.046663 3.898628 2.527065 1.541373 0.000000 11 H 5.159577 4.108655 2.867472 2.164607 1.096135 12 H 5.983200 4.724441 3.448445 2.156646 1.092641 13 H 4.161685 2.720693 2.138481 1.094053 2.196912 14 H 4.339004 3.014113 2.104716 1.104492 2.177522 15 H 2.127838 1.097888 2.138102 2.823918 4.094803 16 N 2.512879 1.616208 2.525013 3.087268 4.594232 17 O 2.641771 2.403265 3.370668 4.136236 5.580867 18 O 3.594123 2.395990 2.940444 2.887578 4.411233 19 H 1.086293 2.201032 3.527414 4.792702 6.004651 20 H 2.147329 3.479265 3.978571 5.471519 6.208158 21 H 3.391665 3.905636 3.383461 4.638110 4.801590 22 O 5.010209 4.840772 3.620544 4.186383 3.636682 23 H 6.240510 5.446741 3.950473 3.512141 2.197549 24 H 5.619795 4.741360 3.309532 2.837706 2.176911 11 12 13 14 15 11 H 0.000000 12 H 1.756002 0.000000 13 H 2.484059 2.534713 0.000000 14 H 3.071035 2.444257 1.738926 0.000000 15 H 4.105609 4.830862 2.520257 3.401729 0.000000 16 N 5.080057 5.179045 3.117230 2.933992 2.119776 17 O 6.113298 6.202404 4.299561 3.869522 3.062075 18 O 4.957128 4.760074 2.652684 2.556617 2.517409 19 H 6.085810 6.894557 4.853000 5.146414 2.511023 20 H 6.220586 7.259481 5.928975 5.928398 4.130641 21 H 4.863386 5.857396 5.429672 5.126545 4.696794 22 O 3.808189 4.516372 5.158475 4.613866 5.549601 23 H 2.511200 2.555207 4.362639 3.872139 5.881486 24 H 3.081111 2.492062 3.852331 2.719641 5.362413 16 17 18 19 20 16 N 0.000000 17 O 1.212462 0.000000 18 O 1.210262 2.188781 0.000000 19 H 2.814935 2.709012 3.887477 0.000000 20 H 4.511500 4.333261 5.644041 2.508148 0.000000 21 H 5.067645 5.211393 5.959643 4.316378 2.511105 22 O 5.859700 6.285494 6.385350 6.076333 4.790652 23 H 6.235502 6.997138 6.270154 7.306187 6.766584 24 H 5.134789 5.779187 5.140318 6.653125 6.385356 21 22 23 24 21 H 0.000000 22 O 2.358369 0.000000 23 H 4.664339 2.589347 0.000000 24 H 4.548897 2.901667 1.758165 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 -2.731860 -1.086037 -0.385184 2 6 0 -2.354989 0.376300 -0.337274 3 6 0 -0.909701 0.691238 0.031493 4 6 0 -0.528116 2.048150 0.054252 5 6 0 0.783265 2.486681 0.375273 6 6 0 1.751707 1.545798 0.618996 7 6 0 1.417575 0.103198 0.661764 8 6 0 0.008152 -0.302564 0.342259 9 6 0 -0.394695 -1.740577 0.393811 10 6 0 -1.910530 -1.926457 0.602429 11 1 0 -2.167894 -1.652856 1.632195 12 1 0 -2.152919 -2.985837 0.489182 13 1 0 0.188368 -2.274338 1.150177 14 1 0 -0.092331 -2.199369 -0.564306 15 1 0 1.718339 -0.328780 1.625245 16 7 0 2.407517 -0.678664 -0.348599 17 8 0 3.027515 0.021044 -1.120658 18 8 0 2.421957 -1.882634 -0.226189 19 1 0 2.767506 1.827765 0.881067 20 1 0 1.010095 3.547526 0.386358 21 1 0 -1.304004 2.768589 -0.200029 22 8 0 -3.104354 1.295610 -0.588591 23 1 0 -3.807211 -1.167141 -0.207056 24 1 0 -2.558359 -1.431455 -1.416044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1096541 0.5843190 0.4214953 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 883.6304504680 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= 5.26D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999977 0.003250 0.001044 -0.005798 Ang= 0.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.100202267 A.U. after 14 cycles NFock= 14 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 0.000052166 0.000103278 0.000398983 2 6 0.001017502 -0.000158922 0.000416753 3 6 0.000123066 -0.000555853 0.000321188 4 6 0.001969231 0.001250260 -0.000509257 5 6 0.007593778 0.003555300 -0.004775540 6 6 -0.008717277 -0.010189059 0.004451709 7 6 -0.001504404 0.006022544 -0.000624114 8 6 -0.000160472 -0.001565470 0.000217848 9 6 -0.001222586 0.000358713 -0.000493714 10 6 0.000182348 0.000033220 0.000391783 11 1 -0.000079821 -0.000301463 0.000148245 12 1 -0.000106769 0.000110005 -0.000372211 13 1 -0.000272148 -0.000261645 -0.000250114 14 1 -0.000038793 -0.000023737 -0.000167561 15 1 -0.000074401 -0.001429381 0.000847545 16 7 -0.001064473 -0.000986049 0.000253304 17 8 0.000875502 -0.000233018 -0.000477037 18 8 0.001520046 0.001549344 -0.000006210 19 1 -0.000702288 0.003450052 0.000713157 20 1 0.000560780 -0.000256557 -0.000058007 21 1 0.000071906 -0.000634482 0.000378465 22 8 0.000007370 0.000104446 -0.000359300 23 1 -0.000123253 -0.000223193 -0.000358273 24 1 0.000092992 0.000281666 -0.000087642 ------------------------------------------------------------------- Cartesian Forces: Max 0.010189059 RMS 0.002264628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010768251 RMS 0.001142511 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 6 8 7 DE= 1.65D-04 DEPred=-4.67D-04 R=-3.52D-01 Trust test=-3.52D-01 RLast= 2.97D-01 DXMaxT set to 5.76D-01 ITU= -1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00461 0.00669 0.00741 0.01032 Eigenvalues --- 0.01249 0.01378 0.01475 0.01761 0.02032 Eigenvalues --- 0.02663 0.02916 0.03325 0.03405 0.03577 Eigenvalues --- 0.04325 0.05031 0.05598 0.05670 0.05983 Eigenvalues --- 0.07024 0.07789 0.08077 0.08243 0.09447 Eigenvalues --- 0.09543 0.10719 0.12289 0.15126 0.15892 Eigenvalues --- 0.16067 0.17250 0.19031 0.19802 0.20263 Eigenvalues --- 0.20876 0.22329 0.24281 0.24699 0.24862 Eigenvalues --- 0.25115 0.25322 0.27148 0.28674 0.29026 Eigenvalues --- 0.29607 0.29953 0.30715 0.31869 0.31880 Eigenvalues --- 0.31910 0.31963 0.32008 0.32017 0.32080 Eigenvalues --- 0.33279 0.33366 0.34627 0.43299 0.47294 Eigenvalues --- 0.50829 0.53015 0.56816 0.92558 0.94809 Eigenvalues --- 0.99949 RFO step: Lambda=-4.80282863D-04 EMin= 2.20196458D-03 Quartic linear search produced a step of -0.58135. Iteration 1 RMS(Cart)= 0.02081334 RMS(Int)= 0.00041128 Iteration 2 RMS(Cart)= 0.00052637 RMS(Int)= 0.00013113 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85515 -0.00026 0.00097 -0.00188 -0.00089 2.85426 R2 2.90076 -0.00053 -0.00040 -0.00059 -0.00097 2.89978 R3 2.06550 0.00033 0.00065 0.00022 0.00086 2.06637 R4 2.08049 0.00029 0.00042 0.00023 0.00065 2.08114 R5 2.88085 -0.00060 -0.00327 0.00073 -0.00255 2.87829 R6 2.29105 -0.00019 0.00067 -0.00120 -0.00053 2.29052 R7 2.66400 -0.00095 0.00154 -0.00549 -0.00392 2.66008 R8 2.62303 -0.00113 -0.00345 0.00330 -0.00015 2.62288 R9 2.68253 -0.00172 -0.00262 0.00003 -0.00258 2.67995 R10 2.05771 0.00010 0.00032 0.00004 0.00036 2.05808 R11 2.59281 -0.01077 -0.01629 0.00559 -0.01073 2.58209 R12 2.05013 -0.00011 -0.00023 0.00060 0.00037 2.05050 R13 2.79946 0.00110 0.00484 -0.00246 0.00235 2.80181 R14 2.05280 -0.00024 -0.00009 -0.00028 -0.00037 2.05243 R15 2.83660 0.00068 0.00168 -0.00060 0.00108 2.83768 R16 2.07471 0.00076 -0.00125 0.00425 0.00300 2.07771 R17 3.05419 0.00104 -0.00322 0.00576 0.00255 3.05674 R18 2.82375 0.00095 -0.00011 0.00287 0.00274 2.82649 R19 2.91277 -0.00032 0.00049 -0.00199 -0.00148 2.91129 R20 2.06746 -0.00003 0.00096 -0.00115 -0.00019 2.06727 R21 2.08719 0.00002 0.00028 -0.00030 -0.00002 2.08717 R22 2.07140 0.00032 0.00049 0.00039 0.00088 2.07227 R23 2.06479 0.00037 0.00076 0.00012 0.00088 2.06567 R24 2.29122 -0.00041 0.00270 -0.00469 -0.00198 2.28924 R25 2.28706 0.00056 0.00194 -0.00264 -0.00070 2.28636 A1 1.95632 -0.00020 0.00045 -0.00166 -0.00120 1.95512 A2 1.88815 0.00027 -0.00023 0.00242 0.00218 1.89034 A3 1.86925 0.00008 0.00159 -0.00236 -0.00077 1.86848 A4 1.96161 -0.00017 -0.00215 0.00125 -0.00090 1.96071 A5 1.92446 0.00002 0.00029 -0.00026 0.00003 1.92448 A6 1.85913 0.00003 0.00020 0.00058 0.00078 1.85991 A7 2.03097 0.00033 0.00126 0.00008 0.00131 2.03228 A8 2.18116 -0.00052 -0.00295 0.00145 -0.00149 2.17966 A9 2.07086 0.00019 0.00148 -0.00113 0.00035 2.07122 A10 2.04808 0.00014 0.00252 -0.00386 -0.00123 2.04685 A11 2.13312 0.00024 -0.00101 0.00138 0.00037 2.13349 A12 2.10197 -0.00038 -0.00154 0.00255 0.00086 2.10283 A13 2.15443 0.00068 0.00125 -0.00002 0.00104 2.15547 A14 2.02661 0.00007 0.00087 0.00100 0.00196 2.02857 A15 2.10212 -0.00074 -0.00211 -0.00107 -0.00308 2.09904 A16 2.07189 0.00077 0.00118 0.00088 0.00180 2.07369 A17 2.09156 0.00017 0.00213 -0.00186 0.00038 2.09194 A18 2.11901 -0.00092 -0.00306 0.00118 -0.00176 2.11724 A19 2.11030 0.00113 0.00298 0.00002 0.00195 2.11225 A20 2.12338 -0.00134 -0.00330 0.00303 -0.00088 2.12249 A21 2.04510 0.00039 0.00239 0.00114 0.00292 2.04802 A22 2.05881 -0.00028 -0.00245 0.00236 -0.00050 2.05830 A23 1.92485 -0.00070 0.00293 -0.02070 -0.01780 1.90705 A24 1.89114 -0.00078 -0.00409 0.01069 0.00660 1.89773 A25 1.91522 -0.00019 0.00437 -0.01502 -0.01080 1.90442 A26 1.88734 0.00190 -0.00738 0.02855 0.02127 1.90860 A27 1.76244 0.00019 0.00759 -0.00515 0.00249 1.76493 A28 2.06576 -0.00183 -0.00050 -0.00200 -0.00264 2.06312 A29 2.11586 -0.00052 0.00210 -0.00529 -0.00315 2.11271 A30 2.10126 0.00235 -0.00143 0.00694 0.00568 2.10694 A31 1.96693 0.00021 -0.00151 0.00279 0.00124 1.96817 A32 1.92803 0.00009 0.00025 0.00056 0.00083 1.92886 A33 1.87132 0.00013 0.00175 -0.00157 0.00018 1.87150 A34 1.95164 -0.00042 -0.00204 -0.00080 -0.00283 1.94881 A35 1.91403 -0.00011 -0.00054 0.00103 0.00049 1.91453 A36 1.82468 0.00012 0.00255 -0.00244 0.00012 1.82480 A37 1.95314 -0.00020 -0.00089 -0.00101 -0.00189 1.95124 A38 1.92000 0.00007 -0.00056 0.00068 0.00011 1.92011 A39 1.92352 -0.00010 0.00033 -0.00103 -0.00069 1.92283 A40 1.90493 0.00008 0.00013 0.00057 0.00071 1.90564 A41 1.89764 0.00014 -0.00009 0.00168 0.00159 1.89923 A42 1.86219 0.00001 0.00118 -0.00087 0.00031 1.86250 A43 2.01762 -0.00056 0.00033 -0.00267 -0.00231 2.01531 A44 2.01012 0.00260 0.00173 0.00510 0.00686 2.01698 A45 2.25544 -0.00203 -0.00214 -0.00244 -0.00455 2.25089 D1 0.52885 0.00010 -0.00015 -0.00355 -0.00370 0.52515 D2 -2.63442 -0.00000 -0.00848 0.01839 0.00990 -2.62452 D3 2.70131 -0.00006 -0.00274 -0.00135 -0.00409 2.69722 D4 -0.46195 -0.00017 -0.01108 0.02060 0.00951 -0.45244 D5 -1.58402 0.00014 -0.00183 -0.00067 -0.00250 -1.58652 D6 1.53591 0.00004 -0.01017 0.02128 0.01109 1.54700 D7 -0.95291 0.00001 0.00247 -0.00535 -0.00289 -0.95580 D8 1.16779 0.00002 0.00166 -0.00484 -0.00318 1.16460 D9 -3.06679 0.00003 0.00296 -0.00611 -0.00315 -3.06994 D10 -3.08401 -0.00007 0.00403 -0.00822 -0.00420 -3.08821 D11 -0.96331 -0.00005 0.00321 -0.00770 -0.00449 -0.96781 D12 1.08530 -0.00005 0.00451 -0.00897 -0.00446 1.08084 D13 1.12779 -0.00001 0.00497 -0.00958 -0.00462 1.12318 D14 -3.03469 0.00001 0.00415 -0.00907 -0.00491 -3.03961 D15 -0.98608 0.00001 0.00546 -0.01034 -0.00488 -0.99096 D16 3.11837 -0.00022 -0.00215 0.00381 0.00168 3.12006 D17 -0.02868 0.00003 -0.00623 0.01950 0.01329 -0.01540 D18 -0.00298 -0.00011 0.00573 -0.01672 -0.01100 -0.01399 D19 3.13314 0.00014 0.00165 -0.00103 0.00060 3.13375 D20 -3.13782 -0.00013 -0.00847 0.00935 0.00089 -3.13693 D21 -0.00416 0.00025 -0.00151 -0.00503 -0.00658 -0.01074 D22 0.00913 -0.00038 -0.00447 -0.00604 -0.01050 -0.00137 D23 -3.14039 -0.00000 0.00249 -0.02042 -0.01797 3.12483 D24 3.11694 -0.00013 0.00077 -0.01157 -0.01080 3.10614 D25 -0.05111 -0.00004 0.01153 -0.02654 -0.01502 -0.06613 D26 -0.03028 0.00013 -0.00340 0.00457 0.00116 -0.02912 D27 3.08485 0.00022 0.00736 -0.01040 -0.00306 3.08179 D28 0.05300 -0.00026 -0.00370 -0.02382 -0.02754 0.02546 D29 -3.12911 0.00017 0.00491 -0.01830 -0.01346 3.14062 D30 -3.08034 -0.00065 -0.01094 -0.00885 -0.01980 -3.10014 D31 0.02074 -0.00022 -0.00233 -0.00334 -0.00572 0.01502 D32 -0.08993 0.00128 0.01966 0.05360 0.07324 -0.01669 D33 -3.12783 -0.00090 -0.06692 0.00448 -0.06257 3.09279 D34 3.09285 0.00081 0.01083 0.04807 0.05890 -3.13144 D35 0.05494 -0.00137 -0.07575 -0.00105 -0.07691 -0.02197 D36 0.06832 -0.00159 -0.02706 -0.05436 -0.08139 -0.01308 D37 -2.15070 -0.00041 -0.03395 -0.01542 -0.04939 -2.20009 D38 2.21840 0.00011 -0.04216 -0.00482 -0.04698 2.17142 D39 3.11072 0.00039 0.05592 -0.00726 0.04859 -3.12387 D40 0.89170 0.00157 0.04903 0.03169 0.08060 0.97230 D41 -1.02239 0.00209 0.04082 0.04228 0.08300 -0.93938 D42 -0.00636 0.00094 0.01848 0.02393 0.04239 0.03603 D43 -3.12172 0.00089 0.00780 0.03896 0.04673 -3.07499 D44 2.21727 -0.00048 0.02468 -0.01760 0.00707 2.22434 D45 -0.89810 -0.00052 0.01399 -0.00257 0.01141 -0.88669 D46 -2.15835 0.00059 0.03187 -0.01656 0.01525 -2.14310 D47 1.00947 0.00054 0.02118 -0.00153 0.01959 1.02906 D48 -0.23827 -0.00000 -0.01346 0.03197 0.01852 -0.21974 D49 2.90484 -0.00086 -0.02343 0.03712 0.01370 2.91855 D50 2.01215 0.00042 -0.02422 0.06204 0.03779 2.04995 D51 -1.12792 -0.00043 -0.03419 0.06720 0.03297 -1.09495 D52 -2.26073 0.00099 -0.01869 0.05349 0.03482 -2.22592 D53 0.88238 0.00014 -0.02867 0.05864 0.03000 0.91237 D54 -0.37620 -0.00010 -0.00932 0.01567 0.00638 -0.36982 D55 -2.57331 0.00022 -0.00565 0.01417 0.00853 -2.56478 D56 1.73155 -0.00003 -0.00974 0.01760 0.00787 1.73943 D57 2.73840 -0.00007 0.00167 0.00026 0.00192 2.74033 D58 0.54129 0.00025 0.00533 -0.00124 0.00407 0.54537 D59 -1.43703 -0.00000 0.00124 0.00219 0.00342 -1.43361 D60 0.87479 0.00019 0.00181 0.00103 0.00284 0.87763 D61 -1.25456 0.00018 0.00302 0.00045 0.00346 -1.25110 D62 3.00357 0.00004 0.00159 0.00024 0.00182 3.00539 D63 3.05911 0.00015 -0.00065 0.00334 0.00268 3.06179 D64 0.92975 0.00013 0.00056 0.00275 0.00330 0.93306 D65 -1.09530 -0.00000 -0.00087 0.00254 0.00167 -1.09363 D66 -1.20834 -0.00002 0.00095 0.00051 0.00147 -1.20687 D67 2.94549 -0.00004 0.00216 -0.00007 0.00209 2.94758 D68 0.92044 -0.00018 0.00073 -0.00028 0.00045 0.92089 Item Value Threshold Converged? Maximum Force 0.010768 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.114326 0.001800 NO RMS Displacement 0.020851 0.001200 NO Predicted change in Energy=-4.279397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065698 0.041267 -0.063840 2 6 0 -0.172134 -0.044460 1.440372 3 6 0 1.140249 -0.063213 2.213168 4 6 0 1.061178 -0.115889 3.617612 5 6 0 2.197856 -0.133240 4.465473 6 6 0 3.440843 -0.066822 3.901943 7 6 0 3.610136 0.000872 2.430544 8 6 0 2.373924 -0.023155 1.578423 9 6 0 2.474787 -0.043604 0.086254 10 6 0 1.215614 -0.620227 -0.588578 11 1 0 1.177388 -1.702371 -0.415277 12 1 0 1.298067 -0.477633 -1.669204 13 1 0 3.379622 -0.571059 -0.229656 14 1 0 2.630806 0.998294 -0.245398 15 1 0 4.286879 -0.802540 2.105895 16 7 0 4.485648 1.311839 2.068147 17 8 0 4.634922 2.104704 2.971807 18 8 0 4.903645 1.363348 0.933926 19 1 0 4.340282 -0.031717 4.509716 20 1 0 2.068245 -0.173542 5.542028 21 1 0 0.058736 -0.128735 4.043119 22 8 0 -1.212732 -0.090181 2.060231 23 1 0 -0.968063 -0.398313 -0.497652 24 1 0 -0.078884 1.110276 -0.328199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510408 0.000000 3 C 2.578757 1.523127 0.000000 4 C 3.853262 2.503304 1.407654 0.000000 5 C 5.066438 3.843952 2.489240 1.418170 0.000000 6 C 5.294804 4.371892 2.853894 2.397093 1.366381 7 C 4.442447 3.909995 2.480262 2.814240 2.480617 8 C 2.941586 2.549887 1.387970 2.426972 2.894508 9 C 2.546330 2.973185 2.511003 3.804471 4.388881 10 C 1.534499 2.524677 2.857573 4.239132 5.171594 11 H 2.170033 2.830780 3.097892 4.335276 5.227356 12 H 2.169402 3.466784 3.907615 5.304469 6.209870 13 H 3.503236 3.959959 3.352623 4.514845 4.861326 14 H 2.867054 3.433021 3.064817 4.316014 4.864166 15 H 4.936060 4.571696 3.234098 3.627936 3.221737 16 N 5.184059 4.891686 3.619875 4.020726 3.615165 17 O 5.963954 5.483793 4.181882 4.256728 3.630250 18 O 5.238111 5.291687 4.223113 4.914759 4.693921 19 H 6.351015 5.457374 3.938951 3.399331 2.145287 20 H 6.002134 4.675419 3.457552 2.172760 1.085078 21 H 4.112359 2.614324 2.126661 1.089088 2.180421 22 O 2.417570 1.212088 2.358100 2.756222 4.173625 23 H 1.093475 2.124771 3.450480 4.597062 5.892870 24 H 1.101290 2.114227 3.053180 4.286333 5.450612 6 7 8 9 10 6 C 0.000000 7 C 1.482652 0.000000 8 C 2.557141 1.501635 0.000000 9 C 3.936151 2.605127 1.495713 0.000000 10 C 5.042091 3.903152 2.528650 1.540587 0.000000 11 H 5.141657 4.113149 2.868153 2.164783 1.096599 12 H 5.983137 4.731021 3.451246 2.157472 1.093107 13 H 4.162705 2.730733 2.140274 1.093953 2.194122 14 H 4.357874 3.019039 2.106102 1.104484 2.177189 15 H 2.117273 1.099476 2.131916 2.817554 4.089754 16 N 2.520938 1.617557 2.545863 3.131883 4.635104 17 O 2.646979 2.401929 3.403147 4.196168 5.638551 18 O 3.604761 2.401952 2.955885 2.932134 4.455801 19 H 1.086098 2.203890 3.529747 4.800752 6.008535 20 H 2.141330 3.476950 3.978219 5.472443 6.205710 21 H 3.385619 3.902517 3.383189 4.636952 4.799224 22 O 5.004819 4.837921 3.619493 4.182888 3.632355 23 H 6.237369 5.449182 3.952177 3.509983 2.196807 24 H 5.627445 4.738176 3.306983 2.832745 2.176733 11 12 13 14 15 11 H 0.000000 12 H 1.756951 0.000000 13 H 2.482771 2.532568 0.000000 14 H 3.071623 2.445767 1.738920 0.000000 15 H 4.103040 4.825965 2.516246 3.393251 0.000000 16 N 5.118344 5.227875 3.169937 2.981818 2.124037 17 O 6.157978 6.272324 4.357161 3.948548 3.053359 18 O 5.010386 4.813075 2.723693 2.586478 2.538697 19 H 6.086915 6.901664 4.865737 5.156969 2.524950 20 H 6.214534 7.258617 5.932121 5.931608 4.138235 21 H 4.858498 5.855621 5.429598 5.126121 4.699366 22 O 3.799996 4.512528 5.154080 4.612319 5.545743 23 H 2.512033 2.552287 4.359360 3.868592 5.878458 24 H 3.081685 2.493139 3.846799 2.713267 5.351968 16 17 18 19 20 16 N 0.000000 17 O 1.211412 0.000000 18 O 1.209889 2.185127 0.000000 19 H 2.790615 2.648824 3.879414 0.000000 20 H 4.485314 4.287688 5.624600 2.499587 0.000000 21 H 5.057007 5.203598 5.946977 4.307988 2.507362 22 O 5.868327 6.312174 6.386813 6.069543 4.784838 23 H 6.265055 7.049516 6.295222 7.306617 6.763685 24 H 5.159269 5.839426 5.146125 6.651210 6.381060 21 22 23 24 21 H 0.000000 22 O 2.355835 0.000000 23 H 4.663217 2.587967 0.000000 24 H 4.545603 2.903672 1.759317 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 -2.749811 -1.065448 -0.387836 2 6 0 -2.352593 0.391243 -0.347827 3 6 0 -0.907817 0.690096 0.030625 4 6 0 -0.511501 2.040704 0.047384 5 6 0 0.800748 2.467370 0.374743 6 6 0 1.746971 1.524782 0.663165 7 6 0 1.413057 0.080231 0.657767 8 6 0 -0.001262 -0.313621 0.342344 9 6 0 -0.426977 -1.746203 0.402615 10 6 0 -1.944870 -1.908895 0.609838 11 1 0 -2.201216 -1.621764 1.636664 12 1 0 -2.203773 -2.965712 0.504994 13 1 0 0.144508 -2.284256 1.164610 14 1 0 -0.129029 -2.216436 -0.551321 15 1 0 1.703918 -0.362946 1.621013 16 7 0 2.419924 -0.681904 -0.353102 17 8 0 3.070478 0.036240 -1.080128 18 8 0 2.421895 -1.889348 -0.276244 19 1 0 2.776391 1.798048 0.875841 20 1 0 1.042267 3.525208 0.368228 21 1 0 -1.273956 2.769461 -0.224073 22 8 0 -3.091420 1.318441 -0.600008 23 1 0 -3.827365 -1.132539 -0.214447 24 1 0 -2.574503 -1.419954 -1.415665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1147616 0.5795153 0.4198336 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 882.9431505672 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= 5.32D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 0.001113 0.002635 -0.002616 Ang= 0.44 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.002117 0.001604 0.003146 Ang= -0.47 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) = -667.100643842 A.U. after 14 cycles NFock= 14 Conv=0.38D-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 -0.000193609 0.000752083 0.000070824 2 6 0.000525584 -0.002306749 -0.000422204 3 6 0.000337945 0.000192816 -0.000524789 4 6 0.000799106 0.001800408 0.001011855 5 6 0.003974576 -0.000787920 -0.001832980 6 6 -0.005029423 0.002975334 0.002141239 7 6 0.000013630 -0.001697316 -0.000624327 8 6 0.000194395 -0.000524936 -0.000205702 9 6 -0.000342876 0.000991296 0.000243543 10 6 0.000069964 -0.000032465 0.000279855 11 1 -0.000046600 -0.000025534 0.000081426 12 1 0.000023703 0.000064070 -0.000056227 13 1 0.000293890 -0.000203525 0.000054264 14 1 0.000217758 0.000131593 -0.000094472 15 1 0.000204780 -0.000207066 -0.000354181 16 7 -0.001191026 -0.000537108 0.000303013 17 8 0.000631796 0.000390837 0.000833695 18 8 -0.000125835 -0.000375070 -0.000812405 19 1 -0.000334131 -0.000144682 0.000141352 20 1 0.000316355 -0.000750028 -0.000175926 21 1 0.000073229 -0.000539590 0.000047221 22 8 -0.000526258 0.000786825 0.000159765 23 1 0.000023968 -0.000009275 0.000027470 24 1 0.000089080 0.000056002 -0.000292310 ------------------------------------------------------------------- Cartesian Forces: Max 0.005029423 RMS 0.001064280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004986593 RMS 0.000543808 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 DE= -2.77D-04 DEPred=-4.28D-04 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 9.6920D-01 7.3670D-01 Trust test= 6.47D-01 RLast= 2.46D-01 DXMaxT set to 7.37D-01 ITU= 1 -1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00421 0.00672 0.00745 0.01133 Eigenvalues --- 0.01270 0.01454 0.01649 0.02027 0.02196 Eigenvalues --- 0.02673 0.02844 0.03326 0.03454 0.03978 Eigenvalues --- 0.04340 0.05035 0.05600 0.05683 0.05989 Eigenvalues --- 0.07138 0.07773 0.08086 0.08224 0.09437 Eigenvalues --- 0.09550 0.10726 0.12283 0.15108 0.16010 Eigenvalues --- 0.16069 0.17465 0.19042 0.19916 0.20350 Eigenvalues --- 0.20904 0.22369 0.24316 0.24720 0.24852 Eigenvalues --- 0.25319 0.26093 0.27225 0.28676 0.29011 Eigenvalues --- 0.29680 0.30415 0.31137 0.31812 0.31873 Eigenvalues --- 0.31885 0.31959 0.32013 0.32060 0.32172 Eigenvalues --- 0.33280 0.33365 0.34627 0.45015 0.49601 Eigenvalues --- 0.52205 0.54049 0.60477 0.93347 0.94844 Eigenvalues --- 1.00063 RFO step: Lambda=-2.99704143D-04 EMin= 1.44474491D-03 Quartic linear search produced a step of -0.25374. Iteration 1 RMS(Cart)= 0.03223261 RMS(Int)= 0.00099352 Iteration 2 RMS(Cart)= 0.00116081 RMS(Int)= 0.00004336 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00004335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85426 0.00019 0.00065 -0.00130 -0.00064 2.85361 R2 2.89978 -0.00005 0.00007 -0.00044 -0.00036 2.89942 R3 2.06637 -0.00003 0.00006 0.00002 0.00008 2.06645 R4 2.08114 0.00012 0.00002 0.00045 0.00047 2.08161 R5 2.87829 0.00025 -0.00078 0.00080 0.00002 2.87831 R6 2.29052 0.00050 0.00043 -0.00070 -0.00028 2.29024 R7 2.66008 0.00083 0.00167 -0.00443 -0.00269 2.65739 R8 2.62288 -0.00069 -0.00147 0.00246 0.00100 2.62388 R9 2.67995 -0.00043 -0.00049 -0.00063 -0.00107 2.67888 R10 2.05808 -0.00004 0.00005 -0.00000 0.00005 2.05812 R11 2.58209 -0.00499 -0.00439 -0.00120 -0.00560 2.57648 R12 2.05050 -0.00018 -0.00019 0.00031 0.00012 2.05062 R13 2.80181 0.00044 0.00152 -0.00077 0.00068 2.80249 R14 2.05243 -0.00020 0.00005 -0.00047 -0.00041 2.05202 R15 2.83768 -0.00105 0.00046 -0.00403 -0.00362 2.83406 R16 2.07771 0.00038 -0.00131 0.00462 0.00331 2.08102 R17 3.05674 -0.00087 -0.00205 0.00302 0.00097 3.05771 R18 2.82649 -0.00046 -0.00074 0.00176 0.00101 2.82750 R19 2.91129 -0.00009 0.00059 -0.00214 -0.00154 2.90975 R20 2.06727 0.00033 0.00047 -0.00026 0.00020 2.06747 R21 2.08717 0.00018 0.00013 0.00037 0.00050 2.08767 R22 2.07227 0.00004 -0.00001 0.00043 0.00042 2.07269 R23 2.06567 0.00007 0.00011 0.00020 0.00031 2.06598 R24 2.28924 0.00096 0.00168 -0.00391 -0.00223 2.28701 R25 2.28636 0.00070 0.00103 -0.00226 -0.00124 2.28512 A1 1.95512 -0.00019 0.00050 -0.00311 -0.00259 1.95253 A2 1.89034 -0.00004 -0.00066 0.00195 0.00129 1.89163 A3 1.86848 0.00033 0.00089 0.00044 0.00133 1.86981 A4 1.96071 0.00011 -0.00071 0.00160 0.00089 1.96160 A5 1.92448 -0.00018 0.00012 -0.00142 -0.00131 1.92317 A6 1.85991 -0.00002 -0.00011 0.00071 0.00060 1.86051 A7 2.03228 -0.00003 0.00022 -0.00077 -0.00058 2.03170 A8 2.17966 -0.00018 -0.00091 0.00100 0.00006 2.17972 A9 2.07122 0.00020 0.00056 -0.00032 0.00020 2.07142 A10 2.04685 0.00079 0.00141 -0.00129 0.00017 2.04702 A11 2.13349 -0.00027 -0.00054 0.00002 -0.00050 2.13299 A12 2.10283 -0.00052 -0.00089 0.00123 0.00031 2.10314 A13 2.15547 0.00011 0.00028 -0.00028 -0.00001 2.15546 A14 2.02857 0.00004 -0.00012 0.00214 0.00204 2.03061 A15 2.09904 -0.00014 -0.00014 -0.00186 -0.00198 2.09706 A16 2.07369 0.00011 0.00006 0.00012 0.00007 2.07376 A17 2.09194 0.00022 0.00083 -0.00016 0.00072 2.09267 A18 2.11724 -0.00034 -0.00089 -0.00002 -0.00086 2.11638 A19 2.11225 0.00063 0.00081 -0.00083 -0.00028 2.11197 A20 2.12249 -0.00063 -0.00121 0.00041 -0.00074 2.12175 A21 2.04802 0.00002 0.00030 0.00100 0.00137 2.04939 A22 2.05830 0.00013 -0.00094 0.00182 0.00079 2.05909 A23 1.90705 0.00038 0.00580 -0.01281 -0.00695 1.90010 A24 1.89773 -0.00000 -0.00346 0.00826 0.00493 1.90267 A25 1.90442 -0.00005 0.00465 -0.01273 -0.00802 1.89640 A26 1.90860 -0.00043 -0.00862 0.02085 0.01235 1.92095 A27 1.76493 -0.00007 0.00268 -0.00659 -0.00398 1.76095 A28 2.06312 -0.00046 0.00045 -0.00170 -0.00139 2.06174 A29 2.11271 0.00055 0.00171 -0.00248 -0.00070 2.11202 A30 2.10694 -0.00009 -0.00207 0.00392 0.00198 2.10891 A31 1.96817 -0.00024 -0.00098 0.00193 0.00093 1.96910 A32 1.92886 -0.00006 -0.00010 -0.00110 -0.00119 1.92767 A33 1.87150 0.00011 0.00072 -0.00048 0.00025 1.87175 A34 1.94881 0.00013 -0.00017 -0.00060 -0.00076 1.94805 A35 1.91453 0.00015 -0.00036 0.00253 0.00217 1.91669 A36 1.82480 -0.00008 0.00109 -0.00257 -0.00148 1.82332 A37 1.95124 0.00006 0.00009 -0.00113 -0.00105 1.95019 A38 1.92011 -0.00008 -0.00027 -0.00012 -0.00039 1.91971 A39 1.92283 0.00001 0.00032 -0.00045 -0.00013 1.92270 A40 1.90564 0.00004 -0.00012 0.00074 0.00062 1.90626 A41 1.89923 -0.00008 -0.00044 0.00134 0.00090 1.90012 A42 1.86250 0.00005 0.00044 -0.00031 0.00012 1.86263 A43 2.01531 0.00052 0.00073 -0.00253 -0.00181 2.01349 A44 2.01698 -0.00089 -0.00099 0.00041 -0.00059 2.01639 A45 2.25089 0.00036 0.00022 0.00208 0.00229 2.25318 D1 0.52515 0.00023 0.00087 0.01058 0.01145 0.53660 D2 -2.62452 -0.00038 -0.00621 -0.00286 -0.00909 -2.63361 D3 2.69722 0.00022 -0.00016 0.01191 0.01175 2.70897 D4 -0.45244 -0.00039 -0.00725 -0.00153 -0.00879 -0.46123 D5 -1.58652 0.00035 -0.00017 0.01391 0.01375 -1.57277 D6 1.54700 -0.00026 -0.00725 0.00047 -0.00679 1.54021 D7 -0.95580 -0.00015 0.00181 -0.00972 -0.00791 -0.96371 D8 1.16460 -0.00012 0.00153 -0.00962 -0.00809 1.15651 D9 -3.06994 -0.00010 0.00209 -0.01035 -0.00826 -3.07819 D10 -3.08821 -0.00005 0.00282 -0.01115 -0.00833 -3.09654 D11 -0.96781 -0.00001 0.00254 -0.01105 -0.00852 -0.97632 D12 1.08084 0.00000 0.00310 -0.01178 -0.00868 1.07216 D13 1.12318 0.00002 0.00334 -0.01212 -0.00878 1.11440 D14 -3.03961 0.00006 0.00306 -0.01203 -0.00897 -3.04857 D15 -0.99096 0.00007 0.00362 -0.01275 -0.00913 -1.00009 D16 3.12006 -0.00029 -0.00137 -0.00844 -0.00980 3.11025 D17 -0.01540 -0.00036 -0.00609 -0.00059 -0.00668 -0.02208 D18 -0.01399 0.00028 0.00529 0.00412 0.00940 -0.00459 D19 3.13375 0.00022 0.00057 0.01197 0.01252 -3.13692 D20 -3.13693 -0.00009 -0.00392 0.01342 0.00949 -3.12745 D21 -0.01074 0.00038 0.00101 0.01321 0.01422 0.00349 D22 -0.00137 -0.00003 0.00071 0.00571 0.00642 0.00505 D23 3.12483 0.00045 0.00564 0.00550 0.01115 3.13599 D24 3.10614 0.00016 0.00308 -0.00271 0.00039 3.10652 D25 -0.06613 0.00027 0.00885 -0.01206 -0.00322 -0.06936 D26 -0.02912 0.00008 -0.00178 0.00540 0.00361 -0.02552 D27 3.08179 0.00020 0.00399 -0.00395 -0.00000 3.08179 D28 0.02546 0.00040 0.00537 0.00525 0.01064 0.03610 D29 3.14062 0.00044 0.00556 0.00246 0.00803 -3.13453 D30 -3.10014 -0.00010 0.00025 0.00544 0.00569 -3.09445 D31 0.01502 -0.00006 0.00043 0.00264 0.00309 0.01810 D32 -0.01669 -0.00079 -0.01000 -0.02700 -0.03697 -0.05365 D33 3.09279 -0.00008 -0.01333 -0.00486 -0.01819 3.07460 D34 -3.13144 -0.00084 -0.01022 -0.02416 -0.03435 3.11739 D35 -0.02197 -0.00012 -0.01355 -0.00203 -0.01557 -0.03754 D36 -0.01308 0.00082 0.00884 0.03727 0.04610 0.03302 D37 -2.20009 0.00043 -0.00228 0.06497 0.06272 -2.13737 D38 2.17142 0.00033 -0.00648 0.07479 0.06832 2.23973 D39 -3.12387 0.00014 0.01208 0.01605 0.02811 -3.09576 D40 0.97230 -0.00024 0.00095 0.04376 0.04473 1.01703 D41 -0.93938 -0.00034 -0.00325 0.05358 0.05033 -0.88905 D42 0.03603 -0.00044 -0.00269 -0.02574 -0.02841 0.00762 D43 -3.07499 -0.00057 -0.00845 -0.01630 -0.02476 -3.09975 D44 2.22434 0.00015 0.00898 -0.05345 -0.04450 2.17984 D45 -0.88669 0.00003 0.00321 -0.04402 -0.04084 -0.92753 D46 -2.14310 -0.00017 0.01004 -0.05719 -0.04712 -2.19022 D47 1.02906 -0.00029 0.00428 -0.04776 -0.04347 0.98559 D48 -0.21974 0.00058 -0.01057 0.10188 0.09141 -0.12834 D49 2.91855 0.00029 -0.01370 0.09279 0.07919 2.99773 D50 2.04995 0.00043 -0.02016 0.12577 0.10551 2.15545 D51 -1.09495 0.00014 -0.02329 0.11668 0.09329 -1.00166 D52 -2.22592 0.00018 -0.01699 0.11621 0.09922 -2.12670 D53 0.91237 -0.00011 -0.02012 0.10712 0.08700 0.99937 D54 -0.36982 -0.00009 -0.00568 0.01241 0.00674 -0.36308 D55 -2.56478 -0.00003 -0.00463 0.01259 0.00797 -2.55681 D56 1.73943 0.00003 -0.00625 0.01643 0.01018 1.74961 D57 2.74033 0.00002 0.00024 0.00273 0.00297 2.74330 D58 0.54537 0.00008 0.00129 0.00291 0.00420 0.54957 D59 -1.43361 0.00014 -0.00033 0.00674 0.00641 -1.42720 D60 0.87763 0.00006 0.00007 -0.00097 -0.00089 0.87674 D61 -1.25110 0.00010 0.00044 -0.00058 -0.00014 -1.25124 D62 3.00539 0.00006 0.00023 -0.00135 -0.00112 3.00427 D63 3.06179 -0.00010 -0.00096 -0.00140 -0.00236 3.05943 D64 0.93306 -0.00006 -0.00059 -0.00101 -0.00160 0.93145 D65 -1.09363 -0.00010 -0.00080 -0.00178 -0.00259 -1.09622 D66 -1.20687 -0.00003 0.00004 -0.00335 -0.00330 -1.21017 D67 2.94758 0.00000 0.00041 -0.00296 -0.00254 2.94504 D68 0.92089 -0.00003 0.00020 -0.00373 -0.00353 0.91736 Item Value Threshold Converged? Maximum Force 0.004987 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.246580 0.001800 NO RMS Displacement 0.032119 0.001200 NO Predicted change in Energy=-2.041004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066407 0.039533 -0.063748 2 6 0 -0.176058 -0.065042 1.438698 3 6 0 1.134611 -0.073929 2.214596 4 6 0 1.053017 -0.131601 3.617270 5 6 0 2.187192 -0.129738 4.467709 6 6 0 3.426864 -0.026062 3.909705 7 6 0 3.600966 0.015313 2.437529 8 6 0 2.369441 -0.016702 1.582261 9 6 0 2.472558 -0.031638 0.089647 10 6 0 1.218900 -0.612644 -0.589816 11 1 0 1.185960 -1.695898 -0.421025 12 1 0 1.301592 -0.464978 -1.669906 13 1 0 3.380580 -0.554254 -0.225528 14 1 0 2.626756 1.011944 -0.238422 15 1 0 4.262367 -0.811118 2.133784 16 7 0 4.512617 1.294786 2.050236 17 8 0 4.765406 2.046914 2.964055 18 8 0 4.859449 1.356599 0.893458 19 1 0 4.321649 0.041639 4.521188 20 1 0 2.056625 -0.182741 5.543660 21 1 0 0.050831 -0.169064 4.041988 22 8 0 -1.217872 -0.112387 2.056103 23 1 0 -0.966169 -0.396698 -0.506372 24 1 0 -0.079557 1.111667 -0.316219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510067 0.000000 3 C 2.578016 1.523138 0.000000 4 C 3.851271 2.502245 1.406228 0.000000 5 C 5.063740 3.842401 2.487480 1.417605 0.000000 6 C 5.291084 4.369032 2.851335 2.394120 1.363417 7 C 4.439212 3.907689 2.478018 2.811658 2.478190 8 C 2.940385 2.550002 1.388499 2.426404 2.893406 9 C 2.544590 2.972578 2.511434 3.803842 4.388449 10 C 1.534307 2.522032 2.856929 4.237746 5.171977 11 H 2.169744 2.823713 3.095144 4.332727 5.230204 12 H 2.169262 3.465085 3.907705 5.303504 6.210232 13 H 3.501497 3.957101 3.351014 4.512569 4.861158 14 H 2.868663 3.439244 3.069677 4.318647 4.862543 15 H 4.928594 4.554052 3.214473 3.600333 3.196535 16 N 5.197313 4.920040 3.648469 4.056971 3.644318 17 O 6.045129 5.586156 4.271105 4.353671 3.694047 18 O 5.187964 5.260673 4.203123 4.911499 4.703767 19 H 6.346391 5.453668 3.935852 3.395738 2.141994 20 H 5.999975 4.674339 3.456099 2.172746 1.085140 21 H 4.112703 2.615228 2.126732 1.089112 2.178720 22 O 2.417171 1.211943 2.358129 2.755820 4.172601 23 H 1.093520 2.125457 3.452698 4.599110 5.895459 24 H 1.101539 2.115110 3.047108 4.277940 5.437389 6 7 8 9 10 6 C 0.000000 7 C 1.483012 0.000000 8 C 2.556408 1.499721 0.000000 9 C 3.937458 2.605391 1.496247 0.000000 10 C 5.046273 3.902997 2.529192 1.539771 0.000000 11 H 5.154146 4.114830 2.869405 2.164690 1.096820 12 H 5.986776 4.731683 3.452223 2.157538 1.093269 13 H 4.169086 2.732187 2.139969 1.094060 2.192938 14 H 4.350239 3.017129 2.106943 1.104748 2.178262 15 H 2.113828 1.101227 2.125663 2.826571 4.089019 16 N 2.526089 1.618072 2.555818 3.124925 4.632142 17 O 2.642571 2.400115 3.450871 4.223713 5.681633 18 O 3.614111 2.401454 2.925841 2.875860 4.396774 19 H 1.085880 2.204929 3.528712 4.802402 6.014773 20 H 2.138203 3.474516 3.977198 5.471937 6.205331 21 H 3.381648 3.900223 3.383699 4.637310 4.797370 22 O 5.001686 4.835596 3.619737 4.182432 3.631666 23 H 6.240020 5.449315 3.953869 3.509038 2.197299 24 H 5.607838 4.725608 3.297732 2.825803 2.175798 11 12 13 14 15 11 H 0.000000 12 H 1.757338 0.000000 13 H 2.481518 2.533060 0.000000 14 H 3.072726 2.446734 1.738215 0.000000 15 H 4.095627 4.832604 2.531774 3.409712 0.000000 16 N 5.110575 5.219858 3.143177 2.978997 2.122367 17 O 6.187070 6.307234 4.342494 3.987586 3.018401 18 O 4.953800 4.748403 2.662808 2.526828 2.567862 19 H 6.105493 6.907029 4.875655 5.144710 2.535825 20 H 6.214915 7.258462 5.930802 5.931677 4.109429 21 H 4.851621 5.854716 5.426536 5.133427 4.668030 22 O 3.797640 4.511669 5.152363 4.616289 5.525149 23 H 2.515326 2.549748 4.358661 3.868486 5.871947 24 H 3.081386 2.495166 3.841363 2.709267 5.343400 16 17 18 19 20 16 N 0.000000 17 O 1.210232 0.000000 18 O 1.209234 2.184662 0.000000 19 H 2.777130 2.577346 3.895995 0.000000 20 H 4.518738 4.354678 5.643560 2.495221 0.000000 21 H 5.100732 5.319748 5.946738 4.302779 2.505677 22 O 5.900735 6.425463 6.359520 6.065200 4.784385 23 H 6.278094 7.132044 6.242709 7.309550 6.766532 24 H 5.169304 5.925247 5.090884 6.626921 6.370004 21 22 23 24 21 H 0.000000 22 O 2.357236 0.000000 23 H 4.666228 2.590456 0.000000 24 H 4.544364 2.902065 1.759945 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 -2.744755 -1.082559 -0.385813 2 6 0 -2.366637 0.378524 -0.335155 3 6 0 -0.921739 0.692043 0.030801 4 6 0 -0.539538 2.045255 0.045562 5 6 0 0.773396 2.484158 0.350805 6 6 0 1.735302 1.552130 0.605688 7 6 0 1.409279 0.105663 0.633368 8 6 0 -0.001249 -0.303545 0.329851 9 6 0 -0.413037 -1.740670 0.391952 10 6 0 -1.927222 -1.919294 0.606967 11 1 0 -2.181853 -1.635480 1.635377 12 1 0 -2.176710 -2.978532 0.502053 13 1 0 0.167407 -2.272073 1.151994 14 1 0 -0.112421 -2.208999 -0.562389 15 1 0 1.691328 -0.304221 1.615786 16 7 0 2.437077 -0.685020 -0.334418 17 8 0 3.168278 0.015612 -0.997081 18 8 0 2.378669 -1.891702 -0.281945 19 1 0 2.768359 1.835409 0.783682 20 1 0 1.002749 3.544783 0.351493 21 1 0 -1.313986 2.768987 -0.204650 22 8 0 -3.114822 1.297422 -0.589421 23 1 0 -3.821376 -1.166316 -0.213599 24 1 0 -2.562844 -1.429306 -1.415406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1212174 0.5772449 0.4160063 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 882.6924480444 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-13362/572038/Gau-3920.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 0.002819 0.001399 -0.002258 Ang= 0.44 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) = -667.100896707 A.U. after 15 cycles NFock= 15 Conv=0.51D-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 -0.000083950 -0.000017534 -0.000139085 2 6 0.000351848 0.000212914 -0.000480006 3 6 0.000391448 -0.000189664 -0.001241432 4 6 0.000188158 0.000396710 0.001809051 5 6 0.001699053 -0.000629850 -0.000563645 6 6 -0.001990720 0.001561298 0.000648841 7 6 0.000376770 0.000432345 -0.000062309 8 6 -0.000168018 -0.000250602 -0.000930325 9 6 -0.000326916 0.000155089 0.000247408 10 6 -0.000250668 -0.000126264 0.000041469 11 1 -0.000010459 0.000064134 -0.000006064 12 1 0.000110492 0.000038536 0.000049699 13 1 0.000118395 -0.000060777 -0.000009975 14 1 0.000094112 -0.000147995 0.000128623 15 1 0.000211627 -0.000030226 -0.000118418 16 7 -0.001997768 -0.003247401 0.001053479 17 8 0.001145824 0.001700268 0.001322617 18 8 0.000792965 0.000806035 -0.001602391 19 1 -0.000170391 -0.000412870 -0.000089875 20 1 0.000179334 0.000040566 -0.000185769 21 1 0.000010679 -0.000123475 -0.000176420 22 8 -0.000663445 -0.000101361 0.000277167 23 1 0.000050252 -0.000000063 0.000035912 24 1 -0.000058621 -0.000069811 -0.000008551 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247401 RMS 0.000782266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294472 RMS 0.000408040 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 DE= -2.53D-04 DEPred=-2.04D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 1.2390D+00 8.6633D-01 Trust test= 1.24D+00 RLast= 2.89D-01 DXMaxT set to 8.66D-01 ITU= 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00080 0.00438 0.00671 0.00752 0.01212 Eigenvalues --- 0.01269 0.01455 0.01696 0.02029 0.02129 Eigenvalues --- 0.02672 0.02837 0.03328 0.03460 0.03945 Eigenvalues --- 0.04345 0.05037 0.05599 0.05693 0.06001 Eigenvalues --- 0.07122 0.07765 0.08065 0.08223 0.09420 Eigenvalues --- 0.09559 0.10732 0.12282 0.15107 0.16016 Eigenvalues --- 0.16082 0.17823 0.19007 0.20029 0.20438 Eigenvalues --- 0.20926 0.22359 0.24337 0.24707 0.24928 Eigenvalues --- 0.25541 0.26856 0.27362 0.28695 0.28998 Eigenvalues --- 0.29737 0.30903 0.31415 0.31806 0.31877 Eigenvalues --- 0.31889 0.31959 0.32022 0.32055 0.32383 Eigenvalues --- 0.33280 0.33391 0.34633 0.44352 0.48624 Eigenvalues --- 0.51909 0.54806 0.58250 0.94440 0.98209 Eigenvalues --- 1.00875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-2.38654305D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.66391 -1.66391 Iteration 1 RMS(Cart)= 0.05439472 RMS(Int)= 0.00435487 Iteration 2 RMS(Cart)= 0.00491506 RMS(Int)= 0.00012046 Iteration 3 RMS(Cart)= 0.00004097 RMS(Int)= 0.00011585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85361 -0.00001 -0.00107 -0.00038 -0.00143 2.85218 R2 2.89942 -0.00004 -0.00060 -0.00005 -0.00066 2.89876 R3 2.06645 -0.00006 0.00014 -0.00019 -0.00005 2.06641 R4 2.08161 -0.00007 0.00078 -0.00061 0.00018 2.08178 R5 2.87831 0.00045 0.00004 0.00089 0.00094 2.87926 R6 2.29024 0.00072 -0.00046 0.00047 0.00001 2.29025 R7 2.65739 0.00146 -0.00448 0.00248 -0.00197 2.65542 R8 2.62388 -0.00005 0.00166 0.00122 0.00295 2.62683 R9 2.67888 -0.00019 -0.00178 0.00040 -0.00142 2.67747 R10 2.05812 -0.00007 0.00008 -0.00020 -0.00013 2.05800 R11 2.57648 -0.00202 -0.00932 0.00530 -0.00410 2.57239 R12 2.05062 -0.00021 0.00019 -0.00043 -0.00024 2.05038 R13 2.80249 -0.00003 0.00113 -0.00258 -0.00149 2.80100 R14 2.05202 -0.00022 -0.00069 -0.00054 -0.00122 2.05079 R15 2.83406 0.00063 -0.00602 0.00552 -0.00045 2.83361 R16 2.08102 0.00018 0.00551 0.00043 0.00593 2.08695 R17 3.05771 -0.00080 0.00162 -0.00213 -0.00051 3.05720 R18 2.82750 -0.00036 0.00168 -0.00150 0.00016 2.82765 R19 2.90975 0.00016 -0.00257 0.00080 -0.00177 2.90798 R20 2.06747 0.00013 0.00034 -0.00010 0.00023 2.06771 R21 2.08767 -0.00016 0.00083 -0.00124 -0.00041 2.08726 R22 2.07269 -0.00006 0.00070 -0.00040 0.00030 2.07299 R23 2.06598 -0.00004 0.00051 -0.00034 0.00017 2.06615 R24 2.28701 0.00229 -0.00371 0.00275 -0.00095 2.28605 R25 2.28512 0.00180 -0.00206 0.00249 0.00043 2.28555 A1 1.95253 -0.00010 -0.00431 0.00075 -0.00359 1.94894 A2 1.89163 0.00006 0.00214 0.00001 0.00216 1.89379 A3 1.86981 0.00000 0.00221 -0.00211 0.00011 1.86992 A4 1.96160 0.00003 0.00148 -0.00038 0.00111 1.96271 A5 1.92317 0.00004 -0.00217 0.00188 -0.00029 1.92288 A6 1.86051 -0.00003 0.00099 -0.00030 0.00068 1.86120 A7 2.03170 -0.00006 -0.00096 0.00121 0.00014 2.03184 A8 2.17972 -0.00008 0.00010 0.00029 0.00028 2.18000 A9 2.07142 0.00014 0.00034 -0.00049 -0.00026 2.07116 A10 2.04702 0.00016 0.00028 -0.00281 -0.00248 2.04454 A11 2.13299 0.00004 -0.00083 0.00147 0.00062 2.13360 A12 2.10314 -0.00020 0.00051 0.00131 0.00177 2.10490 A13 2.15546 -0.00005 -0.00002 -0.00045 -0.00067 2.15480 A14 2.03061 -0.00014 0.00340 -0.00224 0.00125 2.03186 A15 2.09706 0.00018 -0.00329 0.00266 -0.00055 2.09651 A16 2.07376 0.00005 0.00012 -0.00007 -0.00029 2.07347 A17 2.09267 0.00014 0.00120 -0.00070 0.00064 2.09331 A18 2.11638 -0.00019 -0.00143 0.00060 -0.00069 2.11569 A19 2.11197 0.00060 -0.00047 0.00118 0.00029 2.11226 A20 2.12175 -0.00034 -0.00123 0.00104 -0.00016 2.12159 A21 2.04939 -0.00025 0.00228 -0.00237 -0.00005 2.04934 A22 2.05909 0.00002 0.00131 0.00043 0.00090 2.05998 A23 1.90010 0.00022 -0.01157 -0.00393 -0.01560 1.88450 A24 1.90267 -0.00082 0.00821 -0.00463 0.00310 1.90577 A25 1.89640 -0.00020 -0.01335 -0.00287 -0.01616 1.88024 A26 1.92095 0.00090 0.02054 0.01417 0.03458 1.95553 A27 1.76095 -0.00015 -0.00662 -0.00408 -0.01046 1.75049 A28 2.06174 -0.00043 -0.00231 -0.00130 -0.00367 2.05806 A29 2.11202 -0.00002 -0.00116 -0.00279 -0.00404 2.10797 A30 2.10891 0.00045 0.00329 0.00369 0.00698 2.11589 A31 1.96910 0.00005 0.00155 0.00126 0.00277 1.97187 A32 1.92767 -0.00007 -0.00199 0.00027 -0.00168 1.92599 A33 1.87175 -0.00005 0.00041 -0.00192 -0.00154 1.87021 A34 1.94805 0.00000 -0.00126 -0.00017 -0.00143 1.94662 A35 1.91669 0.00009 0.00361 0.00108 0.00471 1.92141 A36 1.82332 -0.00002 -0.00247 -0.00074 -0.00321 1.82010 A37 1.95019 0.00012 -0.00175 0.00184 0.00009 1.95029 A38 1.91971 -0.00002 -0.00065 0.00009 -0.00058 1.91913 A39 1.92270 0.00000 -0.00021 0.00056 0.00037 1.92307 A40 1.90626 -0.00005 0.00104 -0.00060 0.00045 1.90671 A41 1.90012 -0.00009 0.00149 -0.00156 -0.00008 1.90005 A42 1.86263 0.00003 0.00020 -0.00047 -0.00027 1.86236 A43 2.01349 0.00058 -0.00302 0.00159 -0.00154 2.01195 A44 2.01639 0.00058 -0.00099 0.00624 0.00514 2.02153 A45 2.25318 -0.00117 0.00380 -0.00781 -0.00412 2.24906 D1 0.53660 -0.00005 0.01905 -0.01634 0.00271 0.53931 D2 -2.63361 0.00000 -0.01512 0.02554 0.01042 -2.62319 D3 2.70897 -0.00004 0.01955 -0.01631 0.00323 2.71220 D4 -0.46123 0.00001 -0.01462 0.02556 0.01094 -0.45029 D5 -1.57277 -0.00005 0.02287 -0.01773 0.00515 -1.56763 D6 1.54021 0.00001 -0.01130 0.02415 0.01286 1.55306 D7 -0.96371 0.00004 -0.01316 0.00661 -0.00656 -0.97027 D8 1.15651 0.00004 -0.01346 0.00715 -0.00633 1.15018 D9 -3.07819 0.00007 -0.01374 0.00697 -0.00678 -3.08498 D10 -3.09654 0.00002 -0.01386 0.00632 -0.00755 -3.10408 D11 -0.97632 0.00002 -0.01417 0.00686 -0.00731 -0.98363 D12 1.07216 0.00005 -0.01444 0.00668 -0.00776 1.06440 D13 1.11440 0.00000 -0.01461 0.00568 -0.00893 1.10547 D14 -3.04857 0.00001 -0.01492 0.00623 -0.00870 -3.05727 D15 -1.00009 0.00004 -0.01519 0.00605 -0.00915 -1.00924 D16 3.11025 -0.00002 -0.01631 0.01855 0.00224 3.11249 D17 -0.02208 -0.00001 -0.01112 0.02179 0.01067 -0.01141 D18 -0.00459 -0.00007 0.01563 -0.02061 -0.00497 -0.00957 D19 -3.13692 -0.00006 0.02083 -0.01737 0.00346 -3.13346 D20 -3.12745 -0.00006 0.01579 -0.00545 0.01037 -3.11708 D21 0.00349 0.00008 0.02367 -0.00893 0.01477 0.01826 D22 0.00505 -0.00007 0.01068 -0.00863 0.00207 0.00712 D23 3.13599 0.00008 0.01856 -0.01211 0.00648 -3.14072 D24 3.10652 0.00006 0.00064 -0.00334 -0.00276 3.10376 D25 -0.06936 0.00003 -0.00536 -0.01633 -0.02165 -0.09100 D26 -0.02552 0.00007 0.00600 0.00002 0.00598 -0.01953 D27 3.08179 0.00004 -0.00000 -0.01296 -0.01291 3.06888 D28 0.03610 0.00011 0.01770 -0.00665 0.01106 0.04717 D29 -3.13453 0.00011 0.01337 -0.01325 0.00010 -3.13444 D30 -3.09445 -0.00004 0.00948 -0.00302 0.00650 -3.08795 D31 0.01810 -0.00004 0.00514 -0.00962 -0.00447 0.01363 D32 -0.05365 -0.00015 -0.06151 0.02970 -0.03181 -0.08546 D33 3.07460 0.00026 -0.03027 0.01561 -0.01470 3.05990 D34 3.11739 -0.00015 -0.05716 0.03642 -0.02072 3.09667 D35 -0.03754 0.00026 -0.02591 0.02232 -0.00361 -0.04115 D36 0.03302 0.00013 0.07671 -0.03745 0.03932 0.07234 D37 -2.13737 0.00019 0.10437 -0.03040 0.07395 -2.06342 D38 2.23973 0.00066 0.11368 -0.02152 0.09206 2.33179 D39 -3.09576 -0.00026 0.04677 -0.02395 0.02289 -3.07287 D40 1.01703 -0.00020 0.07443 -0.01689 0.05752 1.07455 D41 -0.88905 0.00027 0.08374 -0.00801 0.07563 -0.81342 D42 0.00762 -0.00007 -0.04728 0.02173 -0.02548 -0.01787 D43 -3.09975 -0.00003 -0.04120 0.03482 -0.00628 -3.10603 D44 2.17984 0.00007 -0.07404 0.01416 -0.05978 2.12006 D45 -0.92753 0.00012 -0.06796 0.02725 -0.04058 -0.96811 D46 -2.19022 0.00024 -0.07840 0.01485 -0.06380 -2.25402 D47 0.98559 0.00028 -0.07233 0.02794 -0.04459 0.94100 D48 -0.12834 0.00015 0.15209 0.03310 0.18503 0.05669 D49 2.99773 0.00002 0.13176 0.03387 0.16547 -3.11998 D50 2.15545 0.00023 0.17555 0.04099 0.21673 2.37218 D51 -1.00166 0.00010 0.15522 0.04175 0.19717 -0.80449 D52 -2.12670 0.00027 0.16509 0.04111 0.20618 -1.92052 D53 0.99937 0.00014 0.14476 0.04188 0.18661 1.18599 D54 -0.36308 0.00002 0.01121 0.00553 0.01673 -0.34634 D55 -2.55681 0.00003 0.01326 0.00458 0.01785 -2.53896 D56 1.74961 0.00012 0.01694 0.00636 0.02328 1.77289 D57 2.74330 -0.00003 0.00494 -0.00790 -0.00300 2.74030 D58 0.54957 -0.00002 0.00699 -0.00885 -0.00189 0.54768 D59 -1.42720 0.00007 0.01067 -0.00708 0.00355 -1.42365 D60 0.87674 0.00005 -0.00149 0.00028 -0.00125 0.87549 D61 -1.25124 0.00003 -0.00023 -0.00064 -0.00089 -1.25212 D62 3.00427 0.00007 -0.00187 0.00111 -0.00077 3.00350 D63 3.05943 0.00000 -0.00393 0.00149 -0.00247 3.05696 D64 0.93145 -0.00002 -0.00267 0.00057 -0.00211 0.92935 D65 -1.09622 0.00002 -0.00431 0.00232 -0.00200 -1.09822 D66 -1.21017 0.00003 -0.00549 0.00114 -0.00438 -1.21456 D67 2.94504 0.00001 -0.00423 0.00022 -0.00402 2.94102 D68 0.91736 0.00005 -0.00587 0.00197 -0.00391 0.91345 Item Value Threshold Converged? Maximum Force 0.002294 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.466728 0.001800 NO RMS Displacement 0.055306 0.001200 NO Predicted change in Energy=-1.452041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073666 0.029354 -0.067448 2 6 0 -0.183502 -0.081435 1.433776 3 6 0 1.126816 -0.079353 2.211292 4 6 0 1.041036 -0.145509 3.612297 5 6 0 2.171510 -0.123022 4.466111 6 6 0 3.407287 0.023235 3.914329 7 6 0 3.588940 0.049445 2.443510 8 6 0 2.362978 0.005448 1.581231 9 6 0 2.464729 -0.017172 0.088536 10 6 0 1.218130 -0.612199 -0.589661 11 1 0 1.194725 -1.695234 -0.416901 12 1 0 1.300837 -0.468033 -1.670313 13 1 0 3.377011 -0.534856 -0.222886 14 1 0 2.616090 1.025328 -0.243532 15 1 0 4.227798 -0.806828 2.163724 16 7 0 4.564298 1.278687 2.049916 17 8 0 5.012388 1.902264 2.984693 18 8 0 4.776099 1.425686 0.868253 19 1 0 4.295948 0.121471 4.529439 20 1 0 2.039321 -0.184061 5.541310 21 1 0 0.039019 -0.211136 4.033812 22 8 0 -1.225003 -0.149389 2.049793 23 1 0 -0.969124 -0.411208 -0.514427 24 1 0 -0.092345 1.102417 -0.316000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509308 0.000000 3 C 2.577912 1.523636 0.000000 4 C 3.848852 2.499910 1.405187 0.000000 5 C 5.061342 3.839644 2.485458 1.416854 0.000000 6 C 5.288820 4.365532 2.848054 2.391411 1.361249 7 C 4.440720 3.907430 2.476402 2.809962 2.475836 8 C 2.942099 2.552224 1.390060 2.428076 2.894080 9 C 2.543608 2.971014 2.509974 3.802666 4.388660 10 C 1.533959 2.518050 2.852648 4.231502 5.168080 11 H 2.169132 2.815823 3.085949 4.319688 5.222046 12 H 2.169292 3.462382 3.904897 5.298820 6.207480 13 H 3.499952 3.953147 3.346055 4.507438 4.858963 14 H 2.873631 3.446157 3.076430 4.326555 4.867966 15 H 4.917308 4.529744 3.185526 3.562466 3.161787 16 N 5.249263 4.977063 3.699540 4.108862 3.678073 17 O 6.220233 5.773879 4.429743 4.512084 3.790379 18 O 5.132786 5.214295 4.169672 4.893785 4.703930 19 H 6.342979 5.448832 3.931607 3.392179 2.139398 20 H 5.997368 4.671542 3.454366 2.172360 1.085013 21 H 4.109850 2.612762 2.126557 1.089044 2.177651 22 O 2.416659 1.211949 2.358398 2.752520 4.168403 23 H 1.093495 2.126369 3.454365 4.597955 5.895116 24 H 1.101631 2.114600 3.044690 4.274739 5.430960 6 7 8 9 10 6 C 0.000000 7 C 1.482226 0.000000 8 C 2.556218 1.499481 0.000000 9 C 3.940399 2.610401 1.496329 0.000000 10 C 5.047981 3.906230 2.530797 1.538836 0.000000 11 H 5.158307 4.118024 2.872223 2.164317 1.096977 12 H 5.988882 4.735688 3.453240 2.156727 1.093359 13 H 4.174797 2.737880 2.138931 1.094184 2.191180 14 H 4.349482 3.019765 2.105701 1.104530 2.180731 15 H 2.104011 1.104366 2.115809 2.835203 4.083761 16 N 2.528017 1.617800 2.585848 3.151896 4.662580 17 O 2.640326 2.398337 3.547815 4.308425 5.787479 18 O 3.622029 2.405166 2.889388 2.834119 4.351738 19 H 1.085232 2.203667 3.527289 4.805643 6.018008 20 H 2.135736 3.471629 3.977800 5.471889 6.200520 21 H 3.378525 3.898576 3.385683 4.635395 4.788283 22 O 4.996439 4.834107 3.621758 4.180686 3.626267 23 H 6.241442 5.453214 3.958319 3.508586 2.197758 24 H 5.595333 4.719693 3.291115 2.820595 2.175349 11 12 13 14 15 11 H 0.000000 12 H 1.757363 0.000000 13 H 2.479212 2.531800 0.000000 14 H 3.074377 2.448616 1.735973 0.000000 15 H 4.080248 4.835465 2.548276 3.427722 0.000000 16 N 5.126735 5.247981 3.140735 3.019869 2.115552 17 O 6.251990 6.408041 4.347709 4.114936 2.937473 18 O 4.921179 4.701907 2.644193 2.462111 2.638750 19 H 6.114269 6.910509 4.884650 5.140052 2.542242 20 H 6.204617 7.254895 5.927767 5.937986 4.072513 21 H 4.831878 5.847668 5.419082 5.144493 4.625791 22 O 3.785406 4.507837 5.147056 4.625289 5.493473 23 H 2.518030 2.547946 4.357657 3.871793 5.859779 24 H 3.081166 2.498286 3.837416 2.710500 5.334593 16 17 18 19 20 16 N 0.000000 17 O 1.209727 0.000000 18 O 1.209461 2.182264 0.000000 19 H 2.749400 2.463890 3.916096 0.000000 20 H 4.550272 4.441641 5.649664 2.491906 0.000000 21 H 5.160771 5.504680 5.927889 4.298571 2.504893 22 O 5.962835 6.632372 6.315863 6.058292 4.779927 23 H 6.328535 7.305784 6.188180 7.310630 6.765670 24 H 5.226179 6.131282 5.020827 6.610420 6.364519 21 22 23 24 21 H 0.000000 22 O 2.353273 0.000000 23 H 4.662924 2.590222 0.000000 24 H 4.545717 2.906357 1.760448 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 -2.756641 -1.096809 -0.371865 2 6 0 -2.388330 0.366224 -0.328363 3 6 0 -0.941530 0.690861 0.022137 4 6 0 -0.572985 2.046822 0.031724 5 6 0 0.741149 2.497239 0.310386 6 6 0 1.717860 1.574797 0.529789 7 6 0 1.402864 0.127559 0.587002 8 6 0 -0.006291 -0.298645 0.302263 9 6 0 -0.413678 -1.736111 0.384283 10 6 0 -1.923407 -1.920260 0.618428 11 1 0 -2.168062 -1.628217 1.647123 12 1 0 -2.168543 -2.981799 0.526346 13 1 0 0.177005 -2.256252 1.144405 14 1 0 -0.116122 -2.213804 -0.566115 15 1 0 1.668186 -0.239394 1.594262 16 7 0 2.476160 -0.686169 -0.309190 17 8 0 3.353587 -0.014115 -0.801030 18 8 0 2.315482 -1.883586 -0.365493 19 1 0 2.753213 1.866913 0.672754 20 1 0 0.961115 3.559720 0.308906 21 1 0 -1.359785 2.764393 -0.196436 22 8 0 -3.147211 1.279873 -0.569535 23 1 0 -3.831221 -1.189698 -0.191919 24 1 0 -2.577835 -1.446112 -1.401238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1390446 0.5683903 0.4084357 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 881.4190502632 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-13362/572038/Gau-3920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999991 0.002868 0.002529 -0.001566 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.101093063 A.U. after 15 cycles NFock= 15 Conv=0.52D-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 0.000038276 0.000458332 -0.000202958 2 6 0.000126759 -0.001039832 -0.000605833 3 6 0.000961810 0.000911111 -0.001691834 4 6 0.000053382 -0.000646751 0.002493752 5 6 -0.000737411 -0.000186524 0.000118752 6 6 0.000349104 0.000346774 0.000000448 7 6 0.000733979 0.000770514 0.000023332 8 6 -0.000899205 -0.000415716 -0.000792036 9 6 -0.000005094 0.000080745 0.000536747 10 6 -0.000283497 -0.000196365 -0.000118022 11 1 -0.000004299 0.000091812 -0.000044641 12 1 0.000089210 0.000055710 0.000093174 13 1 0.000241464 0.000018341 -0.000064399 14 1 -0.000006439 -0.000153790 0.000109976 15 1 0.000061425 0.000419937 -0.000030903 16 7 -0.001872980 -0.003306202 0.000414986 17 8 0.001190603 0.001457727 0.001373373 18 8 0.000455349 0.000996857 -0.001422317 19 1 0.000077727 -0.000329644 -0.000221621 20 1 0.000117531 0.000295509 -0.000073899 21 1 -0.000048908 0.000222232 -0.000288957 22 8 -0.000601905 0.000292128 0.000343035 23 1 0.000045735 -0.000022761 0.000175350 24 1 -0.000082613 -0.000120145 -0.000125503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306202 RMS 0.000760059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002253227 RMS 0.000362887 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= -1.96D-04 DEPred=-1.45D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 1.4570D+00 1.5565D+00 Trust test= 1.35D+00 RLast= 5.19D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00032 0.00528 0.00669 0.00755 0.01234 Eigenvalues --- 0.01306 0.01466 0.01717 0.02069 0.02276 Eigenvalues --- 0.02672 0.02849 0.03341 0.03466 0.03839 Eigenvalues --- 0.04347 0.05036 0.05592 0.05735 0.06002 Eigenvalues --- 0.07103 0.07793 0.08054 0.08222 0.09390 Eigenvalues --- 0.09589 0.10748 0.12290 0.15118 0.16021 Eigenvalues --- 0.16119 0.17856 0.19020 0.20183 0.20549 Eigenvalues --- 0.21053 0.22353 0.24311 0.24690 0.24954 Eigenvalues --- 0.25474 0.26491 0.27252 0.28679 0.28993 Eigenvalues --- 0.29731 0.30714 0.31333 0.31873 0.31875 Eigenvalues --- 0.31898 0.31969 0.32020 0.32045 0.32327 Eigenvalues --- 0.33280 0.33379 0.34626 0.44609 0.49450 Eigenvalues --- 0.51708 0.56914 0.57588 0.94098 0.95878 Eigenvalues --- 1.00077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-2.46243509D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.94437 -0.13352 -0.81085 Iteration 1 RMS(Cart)= 0.05714350 RMS(Int)= 0.01950561 Iteration 2 RMS(Cart)= 0.02312427 RMS(Int)= 0.00107961 Iteration 3 RMS(Cart)= 0.00107447 RMS(Int)= 0.00028251 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00028251 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85218 0.00010 -0.00188 0.00041 -0.00147 2.85071 R2 2.89876 -0.00002 -0.00091 -0.00001 -0.00097 2.89779 R3 2.06641 -0.00010 0.00002 -0.00020 -0.00018 2.06623 R4 2.08178 -0.00009 0.00055 -0.00038 0.00017 2.08195 R5 2.87926 0.00059 0.00091 0.00040 0.00132 2.88058 R6 2.29025 0.00068 -0.00021 0.00046 0.00025 2.29050 R7 2.65542 0.00199 -0.00404 0.00375 -0.00040 2.65502 R8 2.62683 -0.00037 0.00360 -0.00099 0.00272 2.62955 R9 2.67747 -0.00022 -0.00221 -0.00013 -0.00254 2.67492 R10 2.05800 -0.00008 -0.00008 -0.00015 -0.00023 2.05776 R11 2.57239 0.00058 -0.00841 0.00675 -0.00177 2.57061 R12 2.05038 -0.00010 -0.00013 -0.00014 -0.00027 2.05010 R13 2.80100 0.00006 -0.00085 -0.00044 -0.00119 2.79982 R14 2.05079 -0.00009 -0.00149 -0.00009 -0.00158 2.04921 R15 2.83361 0.00064 -0.00336 0.00352 0.00037 2.83398 R16 2.08695 -0.00028 0.00828 -0.00171 0.00657 2.09352 R17 3.05720 -0.00087 0.00030 -0.00297 -0.00266 3.05453 R18 2.82765 -0.00044 0.00097 -0.00186 -0.00089 2.82677 R19 2.90798 0.00023 -0.00292 0.00113 -0.00179 2.90619 R20 2.06771 0.00021 0.00039 0.00062 0.00100 2.06871 R21 2.08726 -0.00018 0.00001 -0.00080 -0.00079 2.08647 R22 2.07299 -0.00010 0.00062 -0.00035 0.00027 2.07325 R23 2.06615 -0.00008 0.00041 -0.00025 0.00016 2.06631 R24 2.28605 0.00225 -0.00271 0.00279 0.00008 2.28614 R25 2.28555 0.00159 -0.00060 0.00213 0.00153 2.28708 A1 1.94894 -0.00010 -0.00549 0.00052 -0.00509 1.94385 A2 1.89379 -0.00005 0.00309 -0.00206 0.00105 1.89484 A3 1.86992 0.00009 0.00118 0.00107 0.00228 1.87219 A4 1.96271 0.00009 0.00177 -0.00033 0.00148 1.96419 A5 1.92288 0.00000 -0.00134 0.00117 -0.00014 1.92274 A6 1.86120 -0.00003 0.00113 -0.00037 0.00074 1.86194 A7 2.03184 -0.00006 -0.00033 0.00056 0.00014 2.03198 A8 2.18000 -0.00000 0.00031 -0.00006 0.00022 2.18023 A9 2.07116 0.00005 -0.00009 -0.00059 -0.00071 2.07044 A10 2.04454 0.00006 -0.00221 -0.00119 -0.00340 2.04115 A11 2.13360 -0.00009 0.00018 0.00003 0.00018 2.13378 A12 2.10490 0.00003 0.00192 0.00121 0.00308 2.10798 A13 2.15480 -0.00020 -0.00064 -0.00041 -0.00140 2.15339 A14 2.03186 -0.00020 0.00283 -0.00265 0.00034 2.03220 A15 2.09651 0.00040 -0.00212 0.00301 0.00105 2.09756 A16 2.07347 -0.00006 -0.00022 0.00047 -0.00017 2.07330 A17 2.09331 0.00017 0.00120 -0.00030 0.00103 2.09434 A18 2.11569 -0.00010 -0.00135 -0.00014 -0.00134 2.11435 A19 2.11226 0.00022 0.00004 0.00098 0.00082 2.11307 A20 2.12159 0.00010 -0.00075 0.00178 0.00089 2.12248 A21 2.04934 -0.00032 0.00106 -0.00270 -0.00179 2.04755 A22 2.05998 0.00006 0.00148 0.00081 0.00061 2.06060 A23 1.88450 0.00014 -0.02037 0.00093 -0.01984 1.86465 A24 1.90577 -0.00042 0.00693 -0.00198 0.00335 1.90911 A25 1.88024 -0.00015 -0.02177 -0.00016 -0.02186 1.85838 A26 1.95553 0.00049 0.04266 0.00234 0.04446 1.99998 A27 1.75049 -0.00016 -0.01310 -0.00246 -0.01479 1.73570 A28 2.05806 -0.00004 -0.00459 0.00017 -0.00423 2.05384 A29 2.10797 0.00018 -0.00439 0.00035 -0.00433 2.10365 A30 2.11589 -0.00015 0.00820 -0.00044 0.00748 2.12337 A31 1.97187 0.00005 0.00337 0.00092 0.00425 1.97613 A32 1.92599 -0.00004 -0.00255 0.00120 -0.00132 1.92467 A33 1.87021 -0.00005 -0.00125 -0.00186 -0.00319 1.86702 A34 1.94662 0.00005 -0.00197 0.00126 -0.00073 1.94589 A35 1.92141 0.00002 0.00621 -0.00121 0.00503 1.92644 A36 1.82010 -0.00004 -0.00424 -0.00059 -0.00483 1.81527 A37 1.95029 0.00001 -0.00076 0.00033 -0.00045 1.94984 A38 1.91913 0.00003 -0.00087 0.00060 -0.00030 1.91883 A39 1.92307 0.00001 0.00025 0.00013 0.00041 1.92348 A40 1.90671 -0.00004 0.00093 0.00015 0.00109 1.90781 A41 1.90005 -0.00002 0.00065 -0.00128 -0.00063 1.89942 A42 1.86236 0.00001 -0.00015 0.00005 -0.00011 1.86225 A43 2.01195 0.00032 -0.00292 0.00101 -0.00219 2.00976 A44 2.02153 0.00072 0.00438 0.00421 0.00831 2.02984 A45 2.24906 -0.00102 -0.00204 -0.00517 -0.00748 2.24158 D1 0.53931 0.00010 0.01184 -0.00145 0.01040 0.54970 D2 -2.62319 -0.00014 0.00247 -0.00694 -0.00447 -2.62765 D3 2.71220 0.00011 0.01258 -0.00299 0.00957 2.72178 D4 -0.45029 -0.00013 0.00321 -0.00848 -0.00529 -0.45558 D5 -1.56763 0.00010 0.01600 -0.00389 0.01213 -1.55550 D6 1.55306 -0.00015 0.00664 -0.00938 -0.00273 1.55033 D7 -0.97027 0.00002 -0.01261 0.00368 -0.00894 -0.97921 D8 1.15018 -0.00000 -0.01254 0.00450 -0.00806 1.14212 D9 -3.08498 0.00003 -0.01310 0.00500 -0.00813 -3.09310 D10 -3.10408 0.00009 -0.01388 0.00623 -0.00763 -3.11172 D11 -0.98363 0.00007 -0.01381 0.00705 -0.00676 -0.99039 D12 1.06440 0.00010 -0.01437 0.00755 -0.00682 1.05757 D13 1.10547 0.00007 -0.01555 0.00612 -0.00943 1.09603 D14 -3.05727 0.00005 -0.01548 0.00694 -0.00855 -3.06583 D15 -1.00924 0.00009 -0.01604 0.00744 -0.00862 -1.01786 D16 3.11249 -0.00008 -0.00583 0.00095 -0.00488 3.10761 D17 -0.01141 -0.00016 0.00466 -0.00210 0.00254 -0.00886 D18 -0.00957 0.00015 0.00292 0.00607 0.00900 -0.00057 D19 -3.13346 0.00007 0.01342 0.00302 0.01642 -3.11705 D20 -3.11708 -0.00010 0.01748 -0.01048 0.00708 -3.11000 D21 0.01826 -0.00022 0.02548 -0.01959 0.00592 0.02418 D22 0.00712 -0.00002 0.00716 -0.00749 -0.00025 0.00687 D23 -3.14072 -0.00013 0.01516 -0.01661 -0.00142 3.14105 D24 3.10376 0.00012 -0.00229 0.00254 0.00012 3.10388 D25 -0.09100 0.00011 -0.02306 0.00419 -0.01880 -0.10980 D26 -0.01953 0.00004 0.00857 -0.00059 0.00788 -0.01165 D27 3.06888 0.00003 -0.01219 0.00106 -0.01103 3.05785 D28 0.04717 -0.00010 0.01908 -0.01536 0.00373 0.05090 D29 -3.13444 -0.00011 0.00660 -0.01460 -0.00810 3.14065 D30 -3.08795 0.00003 0.01075 -0.00590 0.00494 -3.08301 D31 0.01363 0.00001 -0.00172 -0.00514 -0.00689 0.00674 D32 -0.08546 0.00016 -0.06002 0.04508 -0.01507 -0.10053 D33 3.05990 0.00021 -0.02863 0.02450 -0.00430 3.05560 D34 3.09667 0.00017 -0.04742 0.04431 -0.00315 3.09352 D35 -0.04115 0.00022 -0.01603 0.02373 0.00761 -0.03354 D36 0.07234 -0.00014 0.07451 -0.05227 0.02247 0.09481 D37 -2.06342 -0.00010 0.12069 -0.05342 0.06711 -1.99631 D38 2.33179 0.00021 0.14233 -0.05012 0.09184 2.42364 D39 -3.07287 -0.00018 0.04441 -0.03251 0.01215 -3.06072 D40 1.07455 -0.00014 0.09059 -0.03366 0.05679 1.13134 D41 -0.81342 0.00017 0.11224 -0.03035 0.08153 -0.73189 D42 -0.01787 0.00004 -0.04711 0.02872 -0.01831 -0.03618 D43 -3.10603 0.00004 -0.02601 0.02703 0.00121 -3.10482 D44 2.12006 0.00015 -0.09254 0.03041 -0.06185 2.05821 D45 -0.96811 0.00015 -0.07144 0.02872 -0.04233 -1.01043 D46 -2.25402 0.00011 -0.09846 0.02854 -0.07061 -2.32463 D47 0.94100 0.00011 -0.07736 0.02686 -0.05108 0.88992 D48 0.05669 -0.00002 0.24886 0.02863 0.27686 0.33355 D49 -3.11998 0.00018 0.22047 0.02988 0.24974 -2.87024 D50 2.37218 0.00012 0.29022 0.02999 0.32093 2.69311 D51 -0.80449 0.00031 0.26184 0.03124 0.29381 -0.51068 D52 -1.92052 0.00004 0.27516 0.02941 0.30446 -1.61607 D53 1.18599 0.00024 0.24678 0.03066 0.27734 1.46332 D54 -0.34634 -0.00001 0.02127 -0.00239 0.01886 -0.32748 D55 -2.53896 -0.00007 0.02332 -0.00571 0.01763 -2.52133 D56 1.77289 0.00002 0.03024 -0.00462 0.02562 1.79851 D57 2.74030 -0.00001 -0.00043 -0.00066 -0.00119 2.73910 D58 0.54768 -0.00008 0.00162 -0.00398 -0.00243 0.54525 D59 -1.42365 0.00001 0.00855 -0.00289 0.00557 -1.41809 D60 0.87549 0.00001 -0.00190 -0.00133 -0.00328 0.87221 D61 -1.25212 -0.00000 -0.00095 -0.00240 -0.00336 -1.25548 D62 3.00350 0.00002 -0.00164 -0.00183 -0.00348 3.00001 D63 3.05696 0.00003 -0.00425 0.00199 -0.00231 3.05465 D64 0.92935 0.00002 -0.00329 0.00092 -0.00238 0.92696 D65 -1.09822 0.00004 -0.00398 0.00149 -0.00251 -1.10073 D66 -1.21456 0.00003 -0.00682 0.00128 -0.00560 -1.22016 D67 2.94102 0.00002 -0.00586 0.00020 -0.00568 2.93534 D68 0.91345 0.00004 -0.00655 0.00078 -0.00580 0.90765 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.580233 0.001800 NO RMS Displacement 0.076660 0.001200 NO Predicted change in Energy=-1.711915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081184 0.011312 -0.072725 2 6 0 -0.190777 -0.109942 1.426925 3 6 0 1.118655 -0.085841 2.206928 4 6 0 1.027069 -0.155615 3.607178 5 6 0 2.152213 -0.106255 4.464663 6 6 0 3.384763 0.075166 3.918446 7 6 0 3.574880 0.093290 2.449207 8 6 0 2.355032 0.030385 1.579126 9 6 0 2.455764 -0.003198 0.087039 10 6 0 1.218700 -0.616000 -0.590641 11 1 0 1.207673 -1.698848 -0.414605 12 1 0 1.301962 -0.474247 -1.671654 13 1 0 3.374824 -0.512709 -0.219765 14 1 0 2.602315 1.038071 -0.249624 15 1 0 4.188823 -0.792898 2.194135 16 7 0 4.620608 1.262086 2.057947 17 8 0 5.319434 1.651665 2.965371 18 8 0 4.651649 1.585675 0.892148 19 1 0 4.267524 0.198704 4.536010 20 1 0 2.017855 -0.163925 5.539633 21 1 0 0.024908 -0.245111 4.023605 22 8 0 -1.232043 -0.187553 2.042457 23 1 0 -0.971148 -0.435618 -0.524105 24 1 0 -0.108181 1.085306 -0.316846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508530 0.000000 3 C 2.577959 1.524335 0.000000 4 C 3.846788 2.497747 1.404976 0.000000 5 C 5.058634 3.836335 2.483148 1.415509 0.000000 6 C 5.286427 4.361929 2.844373 2.389323 1.360310 7 C 4.442259 3.907241 2.474637 2.809660 2.475047 8 C 2.943489 2.554212 1.391500 2.431271 2.895881 9 C 2.542015 2.968310 2.507712 3.802076 4.389345 10 C 1.533446 2.512627 2.849118 4.227335 5.165983 11 H 2.168567 2.805622 3.079310 4.311488 5.218789 12 H 2.169202 3.458639 3.902289 5.295580 6.205863 13 H 3.498601 3.948077 3.340861 4.503883 4.858379 14 H 2.878662 3.454000 3.082057 4.333729 4.872019 15 H 4.900854 4.498437 3.150559 3.521293 3.126428 16 N 5.311407 5.042824 3.755366 4.162153 3.709125 17 O 6.409950 5.986025 4.608764 4.701338 3.920388 18 O 5.080286 5.158506 4.123670 4.851913 4.676822 19 H 6.339308 5.444090 3.926953 3.389516 2.138371 20 H 5.994601 4.668548 3.452764 2.171660 1.084868 21 H 4.105719 2.609126 2.126491 1.088921 2.176980 22 O 2.416200 1.212080 2.358639 2.748265 4.162557 23 H 1.093401 2.126397 3.456612 4.597693 5.895055 24 H 1.101719 2.115697 3.040748 4.269267 5.421441 6 7 8 9 10 6 C 0.000000 7 C 1.481598 0.000000 8 C 2.556319 1.499676 0.000000 9 C 3.943203 2.615639 1.495860 0.000000 10 C 5.049891 3.910927 2.533170 1.537889 0.000000 11 H 5.163542 4.125148 2.877784 2.164395 1.097119 12 H 5.990754 4.740227 3.454154 2.155493 1.093442 13 H 4.179770 2.744207 2.137974 1.094715 2.190225 14 H 4.348818 3.020295 2.102596 1.104111 2.183262 15 H 2.091242 1.107843 2.102099 2.840241 4.075279 16 N 2.529338 1.616390 2.622821 3.189352 4.702680 17 O 2.671452 2.395502 3.652110 4.384515 5.882478 18 O 3.611802 2.410618 2.857501 2.827477 4.339490 19 H 1.084396 2.201276 3.525496 4.807971 6.020101 20 H 2.133975 3.470046 3.979580 5.472511 6.198652 21 H 3.376724 3.898146 3.388341 4.632940 4.780582 22 O 4.990315 4.832269 3.623435 4.178225 3.622556 23 H 6.242685 5.457720 3.962855 3.507736 2.198273 24 H 5.582001 4.711697 3.282528 2.814566 2.174861 11 12 13 14 15 11 H 0.000000 12 H 1.757473 0.000000 13 H 2.478191 2.531050 0.000000 14 H 3.076195 2.449529 1.732795 0.000000 15 H 4.063684 4.835269 2.562814 3.441135 0.000000 16 N 5.150608 5.285658 3.144813 3.073853 2.104268 17 O 6.289416 6.493195 4.314060 4.253872 2.801603 18 O 4.935247 4.694333 2.696266 2.409000 2.750816 19 H 6.121436 6.912490 4.890851 5.136122 2.544376 20 H 6.202043 7.253376 5.927367 5.941539 4.037457 21 H 4.817675 5.841177 5.412923 5.152676 4.580962 22 O 3.778013 4.505330 5.142625 4.632288 5.456668 23 H 2.520913 2.546643 4.357297 3.875144 5.843097 24 H 3.080997 2.501243 3.833327 2.711742 5.319485 16 17 18 19 20 16 N 0.000000 17 O 1.209772 0.000000 18 O 1.210273 2.179115 0.000000 19 H 2.719604 2.384223 3.917776 0.000000 20 H 4.574928 4.563290 5.621128 2.489933 0.000000 21 H 5.220720 5.722729 5.879160 4.296432 2.505349 22 O 6.029529 6.867048 6.251830 6.050805 4.774163 23 H 6.388813 7.490302 6.140622 7.311007 6.765862 24 H 5.294558 6.368102 4.936397 6.594169 6.354444 21 22 23 24 21 H 0.000000 22 O 2.346952 0.000000 23 H 4.659408 2.591688 0.000000 24 H 4.541721 2.906810 1.760931 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 -2.772051 -1.116647 -0.336746 2 6 0 -2.415994 0.348876 -0.303164 3 6 0 -0.963932 0.687069 0.014236 4 6 0 -0.610619 2.046875 0.006937 5 6 0 0.705165 2.510955 0.245697 6 6 0 1.696798 1.599541 0.436572 7 6 0 1.397679 0.151055 0.523459 8 6 0 -0.011910 -0.294622 0.271545 9 6 0 -0.413041 -1.731321 0.383731 10 6 0 -1.915988 -1.922472 0.647764 11 1 0 -2.144835 -1.619909 1.677208 12 1 0 -2.154918 -2.986842 0.572625 13 1 0 0.194683 -2.236845 1.141040 14 1 0 -0.123484 -2.221610 -0.562227 15 1 0 1.648282 -0.167061 1.554632 16 7 0 2.521051 -0.678499 -0.290537 17 8 0 3.551421 -0.079982 -0.499500 18 8 0 2.253371 -1.829518 -0.551809 19 1 0 2.732826 1.901070 0.544461 20 1 0 0.917018 3.574756 0.226053 21 1 0 -1.411101 2.754637 -0.202945 22 8 0 -3.184437 1.255208 -0.542321 23 1 0 -3.843108 -1.219246 -0.142226 24 1 0 -2.602197 -1.470976 -1.366010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1626460 0.5567227 0.4007138 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 879.7759959771 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= 5.31D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 0.002868 0.001494 -0.002191 Ang= 0.45 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) = -667.101385070 A.U. after 17 cycles NFock= 17 Conv=0.32D-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 0.000239406 -0.000085461 -0.000214505 2 6 -0.000329379 0.000644419 -0.000338556 3 6 0.001544781 0.000871999 -0.001937817 4 6 0.000102902 -0.000753943 0.002720056 5 6 -0.002563721 0.000129682 0.000446855 6 6 0.001694215 0.000497133 -0.000690683 7 6 0.000868250 -0.001187848 0.000408590 8 6 -0.001652345 -0.000162214 -0.000082724 9 6 0.000481940 0.000854578 0.000670832 10 6 0.000049535 -0.000424785 -0.000545242 11 1 -0.000019677 0.000108629 -0.000091142 12 1 0.000063948 0.000016217 0.000111386 13 1 0.000613403 -0.000073828 -0.000035661 14 1 -0.000298395 -0.000152193 0.000109382 15 1 -0.000074551 0.001070173 0.000129536 16 7 0.000350192 -0.002512099 -0.001799738 17 8 -0.000233050 -0.000001770 0.001717971 18 8 -0.001126343 0.001130962 -0.000448604 19 1 0.000725330 0.000162779 -0.000278304 20 1 0.000111340 0.000129160 0.000045468 21 1 -0.000072638 0.000281493 -0.000296135 22 8 -0.000377862 -0.000283180 0.000190121 23 1 0.000051156 -0.000069622 0.000110350 24 1 -0.000148440 -0.000190282 0.000098564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720056 RMS 0.000844257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002443764 RMS 0.000506787 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= -2.92D-04 DEPred=-1.71D-04 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-01 DXNew= 2.4503D+00 2.2096D+00 Trust test= 1.71D+00 RLast= 7.37D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- -0.60526 0.00001 0.00527 0.00683 0.00826 Eigenvalues --- 0.01291 0.01388 0.01666 0.01819 0.02276 Eigenvalues --- 0.02352 0.02672 0.02914 0.03373 0.03475 Eigenvalues --- 0.04320 0.04785 0.05037 0.05587 0.05811 Eigenvalues --- 0.06026 0.07100 0.07997 0.08217 0.09333 Eigenvalues --- 0.09633 0.10623 0.10979 0.12355 0.15116 Eigenvalues --- 0.16071 0.16196 0.18256 0.19322 0.20224 Eigenvalues --- 0.20865 0.21555 0.22361 0.24273 0.24912 Eigenvalues --- 0.25058 0.26151 0.27094 0.28622 0.28976 Eigenvalues --- 0.29445 0.29781 0.30751 0.31831 0.31874 Eigenvalues --- 0.31892 0.31967 0.31984 0.32023 0.32173 Eigenvalues --- 0.33280 0.33368 0.34531 0.43168 0.47118 Eigenvalues --- 0.51604 0.54806 0.56581 0.91182 0.94804 Eigenvalues --- 0.99916 Eigenvalue 2 is 7.99D-06 Eigenvector: D50 D52 D51 D53 D48 1 0.43829 0.41303 0.39892 0.37366 0.37339 D49 D38 D41 D46 D37 1 0.33402 0.12841 0.11215 -0.09878 0.09286 Use linear search instead of GDIIS. RFO step: Lambda=-6.05291962D-01 EMin=-6.05260869D-01 I= 1 Eig= -6.05D-01 Dot1= 2.60D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.60D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.06D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12837427 RMS(Int)= 0.00693598 Iteration 2 RMS(Cart)= 0.01149948 RMS(Int)= 0.00106997 Iteration 3 RMS(Cart)= 0.00014469 RMS(Int)= 0.00106134 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00106134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85071 0.00036 0.00000 0.02894 0.02874 2.87945 R2 2.89779 0.00021 0.00000 0.02782 0.02717 2.92496 R3 2.06623 -0.00006 0.00000 0.00498 0.00498 2.07121 R4 2.08195 -0.00020 0.00000 -0.01263 -0.01263 2.06932 R5 2.88058 0.00069 0.00000 0.00147 0.00159 2.88216 R6 2.29050 0.00044 0.00000 -0.01357 -0.01357 2.27693 R7 2.65502 0.00230 0.00000 0.02387 0.02320 2.67822 R8 2.62955 -0.00107 0.00000 -0.06826 -0.06789 2.56167 R9 2.67492 -0.00009 0.00000 0.00834 0.00755 2.68247 R10 2.05776 -0.00007 0.00000 0.00101 0.00101 2.05877 R11 2.57061 0.00244 0.00000 0.15524 0.15512 2.72573 R12 2.05010 0.00002 0.00000 0.01253 0.01253 2.06263 R13 2.79982 -0.00035 0.00000 -0.04777 -0.04707 2.75275 R14 2.04921 0.00045 0.00000 0.05675 0.05675 2.10596 R15 2.83398 -0.00041 0.00000 -0.11262 -0.11186 2.72212 R16 2.09352 -0.00093 0.00000 -0.06955 -0.06955 2.02397 R17 3.05453 -0.00152 0.00000 -0.06950 -0.06950 2.98504 R18 2.82677 -0.00055 0.00000 -0.00625 -0.00600 2.82077 R19 2.90619 0.00015 0.00000 -0.00753 -0.00729 2.89890 R20 2.06871 0.00056 0.00000 0.03540 0.03540 2.10411 R21 2.08647 -0.00022 0.00000 -0.00509 -0.00509 2.08138 R22 2.07325 -0.00012 0.00000 -0.00233 -0.00233 2.07092 R23 2.06631 -0.00010 0.00000 -0.00240 -0.00240 2.06391 R24 2.28614 0.00115 0.00000 -0.07239 -0.07239 2.21375 R25 2.28708 0.00071 0.00000 -0.06007 -0.06007 2.22701 A1 1.94385 0.00030 0.00000 0.05557 0.05427 1.99812 A2 1.89484 -0.00007 0.00000 -0.00081 -0.00055 1.89430 A3 1.87219 -0.00024 0.00000 -0.04919 -0.04873 1.82346 A4 1.96419 -0.00008 0.00000 -0.02307 -0.02286 1.94133 A5 1.92274 0.00004 0.00000 0.00603 0.00691 1.92965 A6 1.86194 0.00003 0.00000 0.00780 0.00740 1.86934 A7 2.03198 -0.00022 0.00000 -0.01901 -0.02025 2.01174 A8 2.18023 0.00009 0.00000 0.00908 0.00837 2.18859 A9 2.07044 0.00014 0.00000 0.01232 0.01159 2.08203 A10 2.04115 0.00049 0.00000 0.05678 0.05678 2.09793 A11 2.13378 -0.00046 0.00000 -0.04257 -0.04228 2.09150 A12 2.10798 -0.00003 0.00000 -0.01442 -0.01473 2.09325 A13 2.15339 -0.00030 0.00000 -0.00550 -0.00670 2.14669 A14 2.03220 -0.00016 0.00000 0.00280 0.00329 2.03550 A15 2.09756 0.00046 0.00000 0.00253 0.00298 2.10054 A16 2.07330 -0.00022 0.00000 -0.01033 -0.01100 2.06230 A17 2.09434 0.00024 0.00000 0.00787 0.00818 2.10252 A18 2.11435 -0.00002 0.00000 0.00276 0.00306 2.11741 A19 2.11307 -0.00037 0.00000 -0.06521 -0.06419 2.04888 A20 2.12248 0.00086 0.00000 0.08813 0.08739 2.20986 A21 2.04755 -0.00048 0.00000 -0.02255 -0.02324 2.02431 A22 2.06060 0.00050 0.00000 0.05164 0.05021 2.11080 A23 1.86465 0.00026 0.00000 0.02096 0.01910 1.88375 A24 1.90911 -0.00034 0.00000 0.00485 0.00388 1.91300 A25 1.85838 0.00002 0.00000 0.02643 0.02421 1.88259 A26 1.99998 -0.00043 0.00000 -0.11860 -0.11776 1.88223 A27 1.73570 -0.00001 0.00000 0.02244 0.02326 1.75895 A28 2.05384 0.00043 0.00000 0.04183 0.04288 2.09672 A29 2.10365 0.00096 0.00000 0.08985 0.08959 2.19324 A30 2.12337 -0.00138 0.00000 -0.13124 -0.13206 1.99132 A31 1.97613 -0.00019 0.00000 -0.03112 -0.03059 1.94553 A32 1.92467 0.00001 0.00000 0.00539 0.00554 1.93022 A33 1.86702 0.00000 0.00000 0.00958 0.00894 1.87596 A34 1.94589 0.00009 0.00000 0.00402 0.00316 1.94905 A35 1.92644 0.00010 0.00000 0.00765 0.00812 1.93456 A36 1.81527 0.00000 0.00000 0.00827 0.00825 1.82353 A37 1.94984 -0.00032 0.00000 -0.03920 -0.03887 1.91097 A38 1.91883 0.00007 0.00000 0.00459 0.00396 1.92279 A39 1.92348 0.00016 0.00000 0.01587 0.01646 1.93994 A40 1.90781 0.00006 0.00000 0.00887 0.00879 1.91659 A41 1.89942 0.00012 0.00000 0.01998 0.01984 1.91925 A42 1.86225 -0.00006 0.00000 -0.00848 -0.00859 1.85366 A43 2.00976 -0.00166 0.00000 -0.22992 -0.23515 1.77462 A44 2.02984 0.00072 0.00000 0.00856 0.00334 2.03318 A45 2.24158 0.00102 0.00000 0.23152 0.22623 2.46781 D1 0.54970 -0.00014 0.00000 -0.04292 -0.04341 0.50629 D2 -2.62765 0.00008 0.00000 0.03727 0.03671 -2.59094 D3 2.72178 -0.00009 0.00000 -0.03521 -0.03533 2.68645 D4 -0.45558 0.00013 0.00000 0.04498 0.04479 -0.41079 D5 -1.55550 -0.00021 0.00000 -0.05185 -0.05133 -1.60683 D6 1.55033 0.00000 0.00000 0.02835 0.02879 1.57912 D7 -0.97921 0.00017 0.00000 0.02674 0.02626 -0.95295 D8 1.14212 0.00007 0.00000 0.01488 0.01444 1.15656 D9 -3.09310 0.00013 0.00000 0.01678 0.01630 -3.07680 D10 -3.11172 0.00011 0.00000 0.00356 0.00365 -3.10806 D11 -0.99039 0.00001 0.00000 -0.00830 -0.00817 -0.99855 D12 1.05757 0.00007 0.00000 -0.00641 -0.00631 1.05127 D13 1.09603 0.00010 0.00000 0.00460 0.00453 1.10056 D14 -3.06583 -0.00000 0.00000 -0.00726 -0.00729 -3.07311 D15 -1.01786 0.00005 0.00000 -0.00537 -0.00543 -1.02329 D16 3.10761 0.00008 0.00000 0.02469 0.02454 3.13216 D17 -0.00886 0.00004 0.00000 0.03406 0.03384 0.02498 D18 -0.00057 -0.00012 0.00000 -0.05021 -0.05032 -0.05089 D19 -3.11705 -0.00016 0.00000 -0.04083 -0.04103 3.12511 D20 -3.11000 0.00004 0.00000 0.02377 0.02464 -3.08536 D21 0.02418 -0.00023 0.00000 -0.00089 -0.00023 0.02394 D22 0.00687 0.00007 0.00000 0.01409 0.01492 0.02178 D23 3.14105 -0.00020 0.00000 -0.01057 -0.00996 3.13109 D24 3.10388 0.00024 0.00000 0.01819 0.01760 3.12148 D25 -0.10980 0.00023 0.00000 0.01925 0.01921 -0.09059 D26 -0.01165 0.00020 0.00000 0.02694 0.02586 0.01421 D27 3.05785 0.00019 0.00000 0.02801 0.02747 3.08532 D28 0.05090 -0.00025 0.00000 -0.02543 -0.02455 0.02635 D29 3.14065 -0.00023 0.00000 -0.01889 -0.01898 3.12168 D30 -3.08301 0.00003 0.00000 0.00012 0.00122 -3.08179 D31 0.00674 0.00005 0.00000 0.00666 0.00679 0.01353 D32 -0.10053 0.00011 0.00000 -0.00440 -0.00450 -0.10503 D33 3.05560 -0.00004 0.00000 -0.03559 -0.03742 3.01818 D34 3.09352 0.00009 0.00000 -0.01117 -0.01027 3.08325 D35 -0.03354 -0.00006 0.00000 -0.04236 -0.04320 -0.07673 D36 0.09481 0.00020 0.00000 0.04763 0.04795 0.14276 D37 -1.99631 -0.00036 0.00000 -0.03725 -0.03810 -2.03442 D38 2.42364 -0.00032 0.00000 -0.07452 -0.07558 2.34805 D39 -3.06072 0.00036 0.00000 0.07845 0.07830 -2.98242 D40 1.13134 -0.00020 0.00000 -0.00643 -0.00775 1.12359 D41 -0.73189 -0.00016 0.00000 -0.04370 -0.04523 -0.77712 D42 -0.03618 -0.00037 0.00000 -0.06045 -0.06221 -0.09839 D43 -3.10482 -0.00046 0.00000 -0.07131 -0.07245 3.10592 D44 2.05821 0.00031 0.00000 0.02124 0.02112 2.07933 D45 -1.01043 0.00022 0.00000 0.01037 0.01088 -0.99955 D46 -2.32463 0.00011 0.00000 0.00788 0.00698 -2.31765 D47 0.88992 0.00002 0.00000 -0.00298 -0.00326 0.88666 D48 0.33355 -0.00029 0.00000 -0.03520 -0.03664 0.29691 D49 -2.87024 0.00107 0.00000 0.13118 0.12922 -2.74102 D50 2.69311 -0.00032 0.00000 -0.06880 -0.06662 2.62649 D51 -0.51068 0.00104 0.00000 0.09758 0.09924 -0.41144 D52 -1.61607 -0.00047 0.00000 -0.06994 -0.06990 -1.68597 D53 1.46332 0.00089 0.00000 0.09644 0.09596 1.55929 D54 -0.32748 -0.00033 0.00000 -0.04936 -0.04994 -0.37742 D55 -2.52133 -0.00031 0.00000 -0.03524 -0.03548 -2.55681 D56 1.79851 -0.00032 0.00000 -0.05257 -0.05273 1.74579 D57 2.73910 -0.00026 0.00000 -0.04053 -0.04169 2.69741 D58 0.54525 -0.00024 0.00000 -0.02641 -0.02724 0.51801 D59 -1.41809 -0.00025 0.00000 -0.04373 -0.04448 -1.46257 D60 0.87221 -0.00007 0.00000 -0.00940 -0.01016 0.86204 D61 -1.25548 0.00002 0.00000 0.00461 0.00426 -1.25122 D62 3.00001 -0.00000 0.00000 -0.00130 -0.00172 2.99830 D63 3.05465 -0.00014 0.00000 -0.02328 -0.02378 3.03087 D64 0.92696 -0.00004 0.00000 -0.00928 -0.00936 0.91761 D65 -1.10073 -0.00007 0.00000 -0.01519 -0.01534 -1.11606 D66 -1.22016 -0.00002 0.00000 -0.00608 -0.00666 -1.22682 D67 2.93534 0.00007 0.00000 0.00793 0.00776 2.94311 D68 0.90765 0.00005 0.00000 0.00202 0.00179 0.90944 Item Value Threshold Converged? Maximum Force 0.002444 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.806212 0.001800 NO RMS Displacement 0.132156 0.001200 NO Predicted change in Energy=-1.114436D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012582 0.034781 -0.075177 2 6 0 -0.190586 -0.052290 1.432443 3 6 0 1.089360 -0.074234 2.261548 4 6 0 1.021799 -0.142028 3.675565 5 6 0 2.171249 -0.098869 4.507365 6 6 0 3.460793 0.052820 3.879217 7 6 0 3.505679 0.016546 2.423668 8 6 0 2.293662 0.011676 1.645219 9 6 0 2.517270 0.021417 0.169408 10 6 0 1.331533 -0.596890 -0.582246 11 1 0 1.316318 -1.681234 -0.424346 12 1 0 1.452441 -0.447057 -1.657316 13 1 0 3.475131 -0.486109 -0.084925 14 1 0 2.671171 1.068666 -0.135066 15 1 0 4.086416 -0.835078 2.132799 16 7 0 4.417677 1.191623 1.892035 17 8 0 5.012140 1.485859 2.857629 18 8 0 4.225020 1.547003 0.785051 19 1 0 4.436184 0.212840 4.393952 20 1 0 2.070045 -0.135587 5.593540 21 1 0 0.026391 -0.199569 4.114609 22 8 0 -1.255119 -0.146496 1.988932 23 1 0 -0.857356 -0.411675 -0.570336 24 1 0 -0.008480 1.107784 -0.292714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523737 0.000000 3 C 2.575193 1.525175 0.000000 4 C 3.888167 2.551377 1.417252 0.000000 5 C 5.067287 3.877574 2.492947 1.419503 0.000000 6 C 5.246686 4.396626 2.873446 2.455226 1.442396 7 C 4.294913 3.827484 2.423452 2.786046 2.477058 8 C 2.857205 2.494164 1.355576 2.400744 2.866895 9 C 2.516636 2.988841 2.534783 3.815270 4.353397 10 C 1.547824 2.583101 2.901549 4.293227 5.182402 11 H 2.183198 2.893421 3.138151 4.389211 5.249435 12 H 2.192836 3.521646 3.953268 5.358930 6.216206 13 H 3.501523 3.991000 3.371569 4.503168 4.789488 14 H 2.853173 3.450113 3.090649 4.325173 4.813027 15 H 4.714651 4.404089 3.094803 3.500332 3.138222 16 N 4.961156 4.795272 3.580032 4.060985 3.681272 17 O 5.975162 5.609404 4.263497 4.386555 3.647418 18 O 4.557569 4.740720 3.826332 4.633414 4.558783 19 H 6.290713 5.499803 3.978793 3.507141 2.289095 20 H 6.032953 4.736255 3.473856 2.185747 1.091497 21 H 4.196357 2.694955 2.139964 1.089453 2.182845 22 O 2.429089 1.204901 2.361382 2.833568 4.252620 23 H 1.096037 2.141229 3.452989 4.650979 5.920586 24 H 1.095035 2.086888 3.021039 4.286111 5.408141 6 7 8 9 10 6 C 0.000000 7 C 1.456693 0.000000 8 C 2.520840 1.440483 0.000000 9 C 3.828042 2.461435 1.492686 0.000000 10 C 4.986033 3.760151 2.501529 1.534034 0.000000 11 H 5.111396 3.973279 2.846796 2.166530 1.095886 12 H 5.910715 4.591856 3.438725 2.165699 1.092174 13 H 4.000634 2.558639 2.153382 1.113448 2.203318 14 H 4.215438 2.889720 2.104556 1.101417 2.183730 15 H 2.056634 1.071038 2.041737 2.655316 3.875252 16 N 2.482215 1.579614 2.442260 2.819286 4.341098 17 O 2.346044 2.148635 3.321638 3.949114 5.451372 18 O 3.520013 2.354744 2.612903 2.371253 3.852018 19 H 1.114427 2.187783 3.490903 4.643883 5.920901 20 H 2.215532 3.483142 3.957389 5.444802 6.236869 21 H 3.451700 3.874459 3.359023 4.670966 4.890983 22 O 5.084559 4.783386 3.568895 4.191632 3.674858 23 H 6.217772 5.308814 3.875155 3.481794 2.196744 24 H 5.527551 4.573713 3.202639 2.788039 2.187551 11 12 13 14 15 11 H 0.000000 12 H 1.749839 0.000000 13 H 2.490784 2.562267 0.000000 14 H 3.079165 2.469810 1.751054 0.000000 15 H 3.863731 4.631777 2.326746 3.281824 0.000000 16 N 4.820514 4.906709 2.758904 2.678533 2.067660 17 O 5.870344 6.065670 3.861306 3.822357 2.601748 18 O 4.510510 4.198646 2.335110 1.868118 2.740428 19 H 6.044591 6.779088 4.633843 4.935557 2.516602 20 H 6.258761 7.283774 5.860213 5.884599 4.065928 21 H 4.945842 5.950630 5.441691 5.163625 4.562373 22 O 3.845988 4.551522 5.176049 4.626418 5.387656 23 H 2.521498 2.553026 4.360230 3.851152 5.650406 24 H 3.090476 2.532580 3.836563 2.684570 5.140623 16 17 18 19 20 16 N 0.000000 17 O 1.171466 0.000000 18 O 1.178485 2.217855 0.000000 19 H 2.686624 2.076678 3.853408 0.000000 20 H 4.579738 4.332462 5.531419 2.675636 0.000000 21 H 5.114552 5.410949 5.636041 4.437836 2.523460 22 O 5.829286 6.534353 5.860819 6.189037 4.904083 23 H 6.038196 7.057093 5.612845 7.283937 6.829294 24 H 4.936702 5.939212 4.390559 6.520798 6.365079 21 22 23 24 21 H 0.000000 22 O 2.482657 0.000000 23 H 4.772285 2.603533 0.000000 24 H 4.597269 2.886735 1.762504 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 -2.662724 -1.075873 -0.271790 2 6 0 -2.337012 0.412239 -0.306579 3 6 0 -0.889103 0.769311 0.013135 4 6 0 -0.468816 2.122741 -0.000712 5 6 0 0.876613 2.516712 0.221991 6 6 0 1.860798 1.485083 0.440225 7 6 0 1.381378 0.113954 0.550297 8 6 0 0.006748 -0.214574 0.271993 9 6 0 -0.307031 -1.669502 0.385305 10 6 0 -1.789588 -1.900996 0.704204 11 1 0 -1.997456 -1.605816 1.738914 12 1 0 -2.023404 -2.965801 0.638139 13 1 0 0.355892 -2.155792 1.136185 14 1 0 -0.033395 -2.142504 -0.570996 15 1 0 1.610049 -0.237194 1.535958 16 7 0 2.292465 -0.837704 -0.321167 17 8 0 3.239131 -0.169012 -0.491488 18 8 0 1.810207 -1.856197 -0.666021 19 1 0 2.963696 1.624468 0.518539 20 1 0 1.158249 3.570551 0.183654 21 1 0 -1.230923 2.868380 -0.224592 22 8 0 -3.128987 1.295268 -0.518290 23 1 0 -3.728980 -1.194002 -0.047195 24 1 0 -2.511354 -1.413395 -1.302454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1500556 0.6210160 0.4331971 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 900.1397742692 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-13362/572038/Gau-3920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999765 0.000577 -0.011285 0.018515 Ang= 2.49 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) = -667.045178944 A.U. after 16 cycles NFock= 16 Conv=0.79D-08 -V/T= 2.0084 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 -0.003239743 -0.003377947 -0.001158262 2 6 0.014219412 -0.013473774 -0.003815108 3 6 -0.025167481 0.004445497 0.006448189 4 6 0.005715991 0.001297893 -0.000975243 5 6 0.045600291 0.005254433 -0.020816396 6 6 -0.045888718 -0.009382839 0.040931483 7 6 -0.014893752 -0.005718777 -0.001918501 8 6 0.011510758 -0.011852185 -0.021552707 9 6 -0.013014465 -0.015140081 -0.014195149 10 6 -0.006614232 0.002091125 0.006722685 11 1 -0.000898851 -0.000508221 0.001004066 12 1 -0.001429479 0.002212284 -0.000373206 13 1 -0.011655818 0.004483933 0.001737614 14 1 -0.011636006 -0.007488372 -0.004786844 15 1 0.013164443 -0.019261876 -0.005173455 16 7 -0.061623533 -0.058742549 0.023158541 17 8 0.089052099 0.076485396 0.022120315 18 8 0.048954374 0.049325393 -0.023445499 19 1 -0.024638516 -0.009188082 -0.000201624 20 1 0.001651368 0.000752673 -0.004999971 21 1 0.000711839 -0.000344088 0.000318919 22 8 -0.010518288 0.002686503 0.003965364 23 1 -0.000015603 0.001883821 0.002198124 24 1 0.000653910 0.003559838 -0.005193334 ------------------------------------------------------------------- Cartesian Forces: Max 0.089052099 RMS 0.023135974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112548101 RMS 0.022443791 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 12 ITU= 0 1 1 1 1 -1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00529 0.00686 0.00827 0.01322 Eigenvalues --- 0.01431 0.01671 0.01825 0.02274 0.02367 Eigenvalues --- 0.02668 0.02902 0.03400 0.03515 0.04334 Eigenvalues --- 0.04779 0.05084 0.05570 0.05679 0.06018 Eigenvalues --- 0.07334 0.07860 0.07928 0.08991 0.09408 Eigenvalues --- 0.09820 0.10889 0.12237 0.15117 0.15861 Eigenvalues --- 0.16086 0.17917 0.19320 0.19759 0.20746 Eigenvalues --- 0.21118 0.22316 0.23367 0.24417 0.24925 Eigenvalues --- 0.25102 0.26415 0.28397 0.28806 0.29015 Eigenvalues --- 0.29669 0.30597 0.31680 0.31871 0.31882 Eigenvalues --- 0.31959 0.31984 0.32021 0.32045 0.33280 Eigenvalues --- 0.33368 0.34518 0.43194 0.46626 0.50969 Eigenvalues --- 0.54493 0.56241 0.58947 0.92355 0.98561 Eigenvalues --- 1.00026 RFO step: Lambda=-7.94013522D-04 EMin= 1.22211157D-05 Quartic linear search produced a step of -0.97211. Iteration 1 RMS(Cart)= 0.14052144 RMS(Int)= 0.03244290 Iteration 2 RMS(Cart)= 0.03451784 RMS(Int)= 0.00377553 Iteration 3 RMS(Cart)= 0.00378050 RMS(Int)= 0.00062173 Iteration 4 RMS(Cart)= 0.00003761 RMS(Int)= 0.00062077 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87945 -0.01141 -0.02794 0.00158 -0.02635 2.85309 R2 2.92496 -0.01012 -0.02641 0.00132 -0.02542 2.89954 R3 2.07121 -0.00175 -0.00484 0.00007 -0.00477 2.06644 R4 2.06932 0.00451 0.01228 -0.00113 0.01115 2.08047 R5 2.88216 -0.00231 -0.00154 0.00273 0.00132 2.88349 R6 2.27693 0.01091 0.01319 -0.00053 0.01266 2.28959 R7 2.67822 -0.01073 -0.02255 0.00537 -0.01768 2.66054 R8 2.56167 0.03520 0.06599 -0.00391 0.06220 2.62387 R9 2.68247 -0.01672 -0.00734 -0.00296 -0.01081 2.67166 R10 2.05877 -0.00050 -0.00098 -0.00034 -0.00132 2.05745 R11 2.72573 -0.06128 -0.15079 0.01390 -0.13690 2.58883 R12 2.06263 -0.00515 -0.01218 0.00058 -0.01160 2.05104 R13 2.75275 0.02506 0.04575 -0.00423 0.04199 2.79474 R14 2.10596 -0.02298 -0.05517 0.00318 -0.05199 2.05397 R15 2.72212 0.07611 0.10874 -0.00557 0.10367 2.82579 R16 2.02397 0.02386 0.06761 0.00006 0.06767 2.09164 R17 2.98504 0.08664 0.06756 -0.00738 0.06018 3.04522 R18 2.82077 0.01835 0.00583 -0.00269 0.00317 2.82394 R19 2.89890 0.00541 0.00708 -0.00209 0.00503 2.90393 R20 2.10411 -0.01247 -0.03441 0.00548 -0.02893 2.07518 R21 2.08138 -0.00742 0.00495 -0.00247 0.00248 2.08386 R22 2.07092 0.00066 0.00226 -0.00016 0.00210 2.07303 R23 2.06391 0.00051 0.00233 -0.00020 0.00213 2.06604 R24 2.21375 0.08263 0.07037 -0.00363 0.06674 2.28049 R25 2.22701 0.02889 0.05840 -0.00261 0.05579 2.28280 A1 1.99812 -0.00682 -0.05276 -0.00012 -0.05284 1.94528 A2 1.89430 0.00072 0.00053 -0.00059 -0.00006 1.89423 A3 1.82346 0.00513 0.04737 -0.00051 0.04683 1.87029 A4 1.94133 0.00387 0.02222 -0.00075 0.02145 1.96278 A5 1.92965 -0.00104 -0.00671 0.00091 -0.00587 1.92378 A6 1.86934 -0.00157 -0.00719 0.00118 -0.00600 1.86334 A7 2.01174 0.00661 0.01968 -0.00081 0.01878 2.03052 A8 2.18859 -0.00498 -0.00813 0.00085 -0.00771 2.18088 A9 2.08203 -0.00154 -0.01126 0.00047 -0.01119 2.07084 A10 2.09793 -0.02423 -0.05520 0.00054 -0.05501 2.04292 A11 2.09150 0.01797 0.04110 -0.00358 0.03773 2.12923 A12 2.09325 0.00628 0.01432 0.00305 0.01751 2.11076 A13 2.14669 0.00817 0.00651 -0.00254 0.00373 2.15042 A14 2.03550 -0.00348 -0.00320 -0.00106 -0.00417 2.03133 A15 2.10054 -0.00456 -0.00289 0.00368 0.00087 2.10142 A16 2.06230 0.01128 0.01069 -0.00117 0.00967 2.07198 A17 2.10252 -0.00406 -0.00795 0.00254 -0.00554 2.09698 A18 2.11741 -0.00697 -0.00298 -0.00156 -0.00461 2.11280 A19 2.04888 0.02524 0.06240 -0.00321 0.06025 2.10913 A20 2.20986 -0.02458 -0.08495 0.00992 -0.07566 2.13421 A21 2.02431 -0.00060 0.02259 -0.00660 0.01534 2.03965 A22 2.11080 -0.02664 -0.04881 0.00390 -0.04664 2.06417 A23 1.88375 0.00696 -0.01856 -0.01372 -0.03431 1.84944 A24 1.91300 -0.03273 -0.00377 -0.00307 -0.00922 1.90377 A25 1.88259 -0.00415 -0.02354 -0.01948 -0.04325 1.83935 A26 1.88223 0.06655 0.11447 0.04400 0.15799 2.04022 A27 1.75895 -0.00711 -0.02261 -0.01643 -0.03762 1.72134 A28 2.09672 -0.02269 -0.04169 -0.00121 -0.04176 2.05496 A29 2.19324 -0.04001 -0.08709 0.00262 -0.08481 2.10842 A30 1.99132 0.06243 0.12838 -0.00263 0.12462 2.11594 A31 1.94553 0.01276 0.02974 0.00181 0.03146 1.97700 A32 1.93022 -0.00633 -0.00539 -0.00109 -0.00642 1.92380 A33 1.87596 0.00455 -0.00869 -0.00193 -0.01073 1.86523 A34 1.94905 -0.00372 -0.00307 0.00085 -0.00249 1.94657 A35 1.93456 -0.01290 -0.00789 0.00337 -0.00419 1.93037 A36 1.82353 0.00512 -0.00802 -0.00340 -0.01144 1.81208 A37 1.91097 0.00898 0.03779 -0.00540 0.03257 1.94354 A38 1.92279 0.00015 -0.00385 0.00103 -0.00295 1.91984 A39 1.93994 -0.00717 -0.01600 0.00134 -0.01469 1.92526 A40 1.91659 -0.00311 -0.00854 0.00318 -0.00543 1.91116 A41 1.91925 -0.00148 -0.01928 0.00039 -0.01894 1.90032 A42 1.85366 0.00230 0.00835 -0.00028 0.00816 1.86182 A43 1.77462 0.07890 0.22859 -0.02136 0.20665 1.98127 A44 2.03318 0.03814 -0.00325 0.01613 0.01232 2.04550 A45 2.46781 -0.11255 -0.21992 0.00669 -0.21381 2.25400 D1 0.50629 0.00084 0.04220 0.00355 0.04583 0.55212 D2 -2.59094 -0.00165 -0.03569 -0.01019 -0.04606 -2.63701 D3 2.68645 0.00154 0.03434 0.00201 0.03649 2.72294 D4 -0.41079 -0.00095 -0.04354 -0.01174 -0.05540 -0.46619 D5 -1.60683 0.00253 0.04990 0.00285 0.05284 -1.55398 D6 1.57912 0.00004 -0.02799 -0.01089 -0.03905 1.54007 D7 -0.95295 -0.00110 -0.02553 -0.00550 -0.03087 -0.98382 D8 1.15656 0.00088 -0.01404 -0.00436 -0.01833 1.13824 D9 -3.07680 -0.00059 -0.01585 -0.00323 -0.01904 -3.09584 D10 -3.10806 0.00007 -0.00355 -0.00402 -0.00750 -3.11556 D11 -0.99855 0.00205 0.00794 -0.00287 0.00505 -0.99351 D12 1.05127 0.00058 0.00613 -0.00174 0.00433 1.05560 D13 1.10056 0.00023 -0.00441 -0.00559 -0.00993 1.09064 D14 -3.07311 0.00221 0.00708 -0.00445 0.00262 -3.07050 D15 -1.02329 0.00074 0.00528 -0.00332 0.00190 -1.02139 D16 3.13216 0.00027 -0.02386 0.00487 -0.01971 3.11245 D17 0.02498 -0.00035 -0.03289 0.00423 -0.02890 -0.00392 D18 -0.05089 0.00249 0.04892 0.01773 0.06614 0.01525 D19 3.12511 0.00186 0.03988 0.01709 0.05695 -3.10112 D20 -3.08536 -0.00650 -0.02395 -0.00659 -0.02955 -3.11491 D21 0.02394 -0.00203 0.00023 -0.00357 -0.00306 0.02088 D22 0.02178 -0.00564 -0.01450 -0.00608 -0.02004 0.00175 D23 3.13109 -0.00117 0.00968 -0.00306 0.00645 3.13754 D24 3.12148 0.00137 -0.01711 0.01412 -0.00367 3.11781 D25 -0.09059 -0.00123 -0.01867 -0.00851 -0.02643 -0.11702 D26 0.01421 0.00136 -0.02514 0.01353 -0.01181 0.00240 D27 3.08532 -0.00125 -0.02670 -0.00909 -0.03457 3.05075 D28 0.02635 -0.00022 0.02386 0.00102 0.02443 0.05079 D29 3.12168 0.00572 0.01845 -0.00379 0.01388 3.13555 D30 -3.08179 -0.00489 -0.00119 -0.00202 -0.00299 -3.08478 D31 0.01353 0.00105 -0.00660 -0.00683 -0.01355 -0.00001 D32 -0.10503 0.00805 0.00437 -0.00353 -0.00007 -0.10510 D33 3.01818 0.01143 0.03638 0.00457 0.04035 3.05853 D34 3.08325 0.00198 0.00998 0.00122 0.01060 3.09385 D35 -0.07673 0.00535 0.04199 0.00931 0.05103 -0.02571 D36 0.14276 -0.01516 -0.04661 0.01157 -0.03404 0.10872 D37 -2.03442 0.00566 0.03704 0.04914 0.08623 -1.94819 D38 2.34805 0.02570 0.07347 0.07629 0.14898 2.49704 D39 -2.98242 -0.01788 -0.07612 0.00417 -0.07134 -3.05376 D40 1.12359 0.00295 0.00753 0.04174 0.04893 1.17252 D41 -0.77712 0.02298 0.04397 0.06888 0.11168 -0.66544 D42 -0.09839 0.01202 0.06047 -0.01705 0.04363 -0.05476 D43 3.10592 0.01789 0.07043 0.00288 0.07458 -3.10269 D44 2.07933 -0.00360 -0.02053 -0.05193 -0.07185 2.00748 D45 -0.99955 0.00227 -0.01058 -0.03200 -0.04090 -1.04045 D46 -2.31765 0.01599 -0.00678 -0.05977 -0.06786 -2.38551 D47 0.88666 0.02186 0.00317 -0.03984 -0.03691 0.84975 D48 0.29691 0.01110 0.03562 0.32315 0.35718 0.65409 D49 -2.74102 -0.01034 -0.12562 0.31296 0.18578 -2.55524 D50 2.62649 0.00338 0.06477 0.36091 0.42752 3.05401 D51 -0.41144 -0.01806 -0.09647 0.35073 0.25612 -0.15532 D52 -1.68597 0.01854 0.06795 0.34741 0.41507 -1.27090 D53 1.55929 -0.00290 -0.09329 0.33722 0.24367 1.80296 D54 -0.37742 0.00315 0.04854 0.00333 0.05151 -0.32590 D55 -2.55681 0.00334 0.03449 0.00170 0.03619 -2.52062 D56 1.74579 -0.00200 0.05126 0.00733 0.05853 1.80432 D57 2.69741 -0.00206 0.04053 -0.01807 0.02176 2.71916 D58 0.51801 -0.00187 0.02648 -0.01969 0.00644 0.52445 D59 -1.46257 -0.00721 0.04324 -0.01406 0.02877 -1.43380 D60 0.86204 0.00738 0.00988 0.00259 0.01245 0.87450 D61 -1.25122 0.00346 -0.00414 0.00273 -0.00137 -1.25259 D62 2.99830 0.00335 0.00167 0.00097 0.00276 3.00105 D63 3.03087 0.00586 0.02312 0.00315 0.02612 3.05699 D64 0.91761 0.00195 0.00910 0.00329 0.01229 0.92990 D65 -1.11606 0.00184 0.01491 0.00154 0.01642 -1.09964 D66 -1.22682 0.00182 0.00647 0.00157 0.00787 -1.21895 D67 2.94311 -0.00210 -0.00755 0.00171 -0.00595 2.93715 D68 0.90944 -0.00221 -0.00174 -0.00005 -0.00183 0.90761 Item Value Threshold Converged? Maximum Force 0.112548 0.000450 NO RMS Force 0.022444 0.000300 NO Maximum Displacement 1.052847 0.001800 NO RMS Displacement 0.154657 0.001200 NO Predicted change in Energy=-7.459987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080782 -0.015343 -0.081280 2 6 0 -0.198754 -0.130226 1.419505 3 6 0 1.107148 -0.079551 2.207126 4 6 0 1.011823 -0.148986 3.610074 5 6 0 2.134488 -0.081847 4.466753 6 6 0 3.372398 0.118118 3.915064 7 6 0 3.555667 0.129659 2.447595 8 6 0 2.338794 0.059632 1.581357 9 6 0 2.449448 0.017190 0.091698 10 6 0 1.231648 -0.626498 -0.589520 11 1 0 1.238050 -1.707892 -0.405258 12 1 0 1.319106 -0.492024 -1.670988 13 1 0 3.384730 -0.475508 -0.205633 14 1 0 2.579818 1.057740 -0.249286 15 1 0 4.140353 -0.778749 2.206651 16 7 0 4.661107 1.237496 2.063535 17 8 0 5.569283 1.306233 2.855252 18 8 0 4.516936 1.821291 1.015835 19 1 0 4.263419 0.254608 4.522385 20 1 0 2.002996 -0.134822 5.542816 21 1 0 0.009642 -0.254067 4.022360 22 8 0 -1.242430 -0.210255 2.029674 23 1 0 -0.960904 -0.478778 -0.535571 24 1 0 -0.122668 1.056475 -0.329294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509791 0.000000 3 C 2.579167 1.525875 0.000000 4 C 3.851979 2.502887 1.407896 0.000000 5 C 5.059293 3.838239 2.482206 1.413783 0.000000 6 C 5.283278 4.363785 2.843850 2.395136 1.369951 7 C 4.431704 3.901306 2.469178 2.810719 2.478201 8 C 2.936721 2.549782 1.388492 2.433118 2.896078 9 C 2.536345 2.966104 2.507222 3.804386 4.387495 10 C 1.534371 2.515655 2.852347 4.232368 5.165043 11 H 2.170024 2.807703 3.081101 4.313265 5.213839 12 H 2.171194 3.462072 3.905743 5.301105 6.205236 13 H 3.498141 3.949892 3.341491 4.505211 4.852758 14 H 2.873765 3.452041 3.081582 4.336987 4.872166 15 H 4.861625 4.457357 3.112750 3.486244 3.101165 16 N 5.353070 5.089567 3.792869 4.198975 3.728260 17 O 6.503309 6.115148 4.717108 4.843331 4.039989 18 O 5.071085 5.119482 4.081547 4.785174 4.605087 19 H 6.335510 5.448573 3.928630 3.401188 2.156071 20 H 5.998905 4.674336 3.454334 2.172123 1.085361 21 H 4.111572 2.614119 2.128391 1.088755 2.177640 22 O 2.417342 1.211599 2.359892 2.753738 4.166463 23 H 1.093511 2.127130 3.458123 4.602911 5.895952 24 H 1.100936 2.114792 3.039150 4.273035 5.421494 6 7 8 9 10 6 C 0.000000 7 C 1.478914 0.000000 8 C 2.553027 1.495344 0.000000 9 C 3.934482 2.605114 1.494366 0.000000 10 C 5.042672 3.898321 2.531651 1.536695 0.000000 11 H 5.153148 4.109345 2.877919 2.165724 1.096999 12 H 5.982663 4.727729 3.452801 2.155002 1.093300 13 H 4.163254 2.726732 2.138619 1.098139 2.192243 14 H 4.341991 3.014430 2.098944 1.102729 2.184029 15 H 2.076728 1.106849 2.083145 2.822358 4.037613 16 N 2.518320 1.611460 2.648207 3.204485 4.719573 17 O 2.713139 2.367522 3.689564 4.362595 5.866599 18 O 3.551942 2.415698 2.857895 2.895396 4.400222 19 H 1.086916 2.195741 3.520205 4.793521 6.008291 20 H 2.142152 3.472914 3.980418 5.471482 6.200183 21 H 3.384991 3.898900 3.388488 4.634257 4.785545 22 O 4.995914 4.828244 3.619253 4.175817 3.626914 23 H 6.240348 5.446916 3.957180 3.502849 2.198185 24 H 5.577685 4.701091 3.271556 2.805910 2.175842 11 12 13 14 15 11 H 0.000000 12 H 1.756980 0.000000 13 H 2.483315 2.532655 0.000000 14 H 3.077887 2.452020 1.732235 0.000000 15 H 4.013570 4.803929 2.545984 3.440870 0.000000 16 N 5.146607 5.301592 3.116511 3.116604 2.087321 17 O 6.202859 6.464099 4.161237 4.317037 2.609535 18 O 5.022523 4.774574 2.837104 2.436384 2.884452 19 H 6.106220 6.898138 4.864084 5.123317 2.538818 20 H 6.199942 7.254948 5.921986 5.941664 4.014092 21 H 4.819377 5.846839 5.414441 5.154958 4.542562 22 O 3.784785 4.509519 5.145636 4.627207 5.415613 23 H 2.522519 2.547115 4.358142 3.870344 5.799361 24 H 3.082053 2.505335 3.829374 2.703670 5.288895 16 17 18 19 20 16 N 0.000000 17 O 1.206782 0.000000 18 O 1.208006 2.180865 0.000000 19 H 2.677716 2.364429 3.848981 0.000000 20 H 4.588486 4.692338 5.535326 2.510468 0.000000 21 H 5.262878 5.891204 5.801897 4.313166 2.509874 22 O 6.078559 7.027144 6.190747 6.061689 4.783372 23 H 6.427127 7.571479 6.140351 7.308511 6.771248 24 H 5.351907 6.527022 4.890832 6.589350 6.357618 21 22 23 24 21 H 0.000000 22 O 2.353805 0.000000 23 H 4.665532 2.594580 0.000000 24 H 4.546638 2.902275 1.761304 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 -2.777968 -1.147471 -0.276297 2 6 0 -2.440108 0.324009 -0.268205 3 6 0 -0.981950 0.682369 0.003178 4 6 0 -0.643096 2.048653 -0.021642 5 6 0 0.672979 2.523854 0.180630 6 6 0 1.682295 1.613631 0.352510 7 6 0 1.389457 0.167990 0.459998 8 6 0 -0.016691 -0.288377 0.235205 9 6 0 -0.396334 -1.726865 0.375753 10 6 0 -1.885596 -1.933565 0.693251 11 1 0 -2.086781 -1.621201 1.725413 12 1 0 -2.114136 -3.001304 0.638424 13 1 0 0.246068 -2.218218 1.118585 14 1 0 -0.129330 -2.222421 -0.572479 15 1 0 1.626372 -0.113844 1.503816 16 7 0 2.553027 -0.661905 -0.284437 17 8 0 3.652387 -0.185815 -0.139278 18 8 0 2.233084 -1.687997 -0.835844 19 1 0 2.724293 1.911244 0.436491 20 1 0 0.879446 3.588812 0.145371 21 1 0 -1.457131 2.745664 -0.213768 22 8 0 -3.223508 1.217427 -0.504977 23 1 0 -3.841829 -1.261041 -0.050311 24 1 0 -2.631795 -1.508646 -1.305980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1818440 0.5474309 0.3978043 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 878.9567290919 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 -0.000246 -0.000519 -0.003740 Ang= -0.43 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999696 -0.000984 0.010632 -0.022219 Ang= -2.83 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) = -667.101892933 A.U. after 16 cycles NFock= 16 Conv=0.33D-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 0.000043200 -0.001468789 -0.000029702 2 6 0.000735212 0.001906829 -0.000324446 3 6 -0.000615487 0.000577333 -0.001033251 4 6 0.001158758 -0.000581705 0.001257802 5 6 0.003966161 0.001650938 -0.001924663 6 6 -0.004112825 0.000424706 0.003028445 7 6 0.000201441 -0.003285985 0.000667900 8 6 -0.000323607 -0.000046132 -0.000562501 9 6 0.002783045 0.000738429 -0.000298071 10 6 -0.000157928 0.000219296 -0.000483021 11 1 0.000032224 0.000103663 0.000086835 12 1 -0.000163752 0.000116119 0.000004856 13 1 -0.000621885 0.000250382 0.000576607 14 1 -0.000673357 0.000655140 -0.000138981 15 1 0.000434825 -0.000204747 0.000129573 16 7 -0.003858360 -0.006715583 -0.002994944 17 8 0.004678307 0.002595346 0.004172596 18 8 -0.001908560 0.003386538 -0.001894383 19 1 -0.000960004 -0.000121767 -0.000316258 20 1 0.000286453 0.000080248 -0.000313183 21 1 -0.000015017 0.000256594 -0.000023612 22 8 -0.000780549 -0.000798612 0.000386550 23 1 0.000015223 0.000089607 0.000137819 24 1 -0.000143516 0.000172151 -0.000111966 ------------------------------------------------------------------- Cartesian Forces: Max 0.006715583 RMS 0.001743088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006406096 RMS 0.001028585 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 14 DE= -5.08D-04 DEPred=-7.46D-03 R= 6.81D-02 Trust test= 6.81D-02 RLast= 8.51D-01 DXMaxT set to 1.10D+00 ITU= -1 0 1 1 1 1 -1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00128 0.00664 0.00717 0.01126 Eigenvalues --- 0.01362 0.01617 0.01683 0.02148 0.02337 Eigenvalues --- 0.02671 0.02884 0.03346 0.03463 0.03618 Eigenvalues --- 0.04430 0.05040 0.05510 0.05710 0.05976 Eigenvalues --- 0.06052 0.07162 0.08021 0.08162 0.09358 Eigenvalues --- 0.09652 0.10793 0.12279 0.15111 0.15878 Eigenvalues --- 0.16049 0.18819 0.19640 0.20198 0.21185 Eigenvalues --- 0.21515 0.22400 0.24139 0.24353 0.24931 Eigenvalues --- 0.25071 0.27106 0.28483 0.28779 0.29098 Eigenvalues --- 0.29559 0.30589 0.31746 0.31880 0.31882 Eigenvalues --- 0.31953 0.32019 0.32032 0.32138 0.33279 Eigenvalues --- 0.33372 0.34737 0.44449 0.47895 0.50243 Eigenvalues --- 0.51884 0.57386 0.58548 0.93181 0.99850 Eigenvalues --- 1.02148 RFO step: Lambda=-1.43829370D-03 EMin= 2.11886883D-04 Quartic linear search produced a step of -0.04716. Iteration 1 RMS(Cart)= 0.08642491 RMS(Int)= 0.00396864 Iteration 2 RMS(Cart)= 0.00608690 RMS(Int)= 0.00086519 Iteration 3 RMS(Cart)= 0.00002234 RMS(Int)= 0.00086504 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00086504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85309 0.00030 -0.00011 0.01341 0.01371 2.86680 R2 2.89954 0.00015 -0.00008 0.00656 0.00622 2.90576 R3 2.06644 -0.00011 -0.00001 0.00005 0.00004 2.06648 R4 2.08047 0.00020 0.00007 -0.00416 -0.00409 2.07637 R5 2.88349 -0.00002 -0.00014 0.00474 0.00491 2.88840 R6 2.28959 0.00092 0.00004 -0.00031 -0.00027 2.28932 R7 2.66054 0.00123 -0.00026 0.02876 0.02787 2.68841 R8 2.62387 -0.00061 0.00027 -0.02536 -0.02524 2.59863 R9 2.67166 -0.00005 0.00015 -0.00497 -0.00543 2.66623 R10 2.05745 -0.00002 0.00001 -0.00069 -0.00068 2.05677 R11 2.58883 -0.00510 -0.00086 0.04565 0.04481 2.63364 R12 2.05104 -0.00035 -0.00004 0.00138 0.00134 2.05237 R13 2.79474 0.00048 0.00024 0.00046 0.00132 2.79606 R14 2.05397 -0.00098 -0.00022 0.01277 0.01255 2.06652 R15 2.82579 -0.00077 0.00039 -0.00242 -0.00143 2.82436 R16 2.09164 0.00037 0.00009 -0.02746 -0.02737 2.06427 R17 3.04522 -0.00108 0.00044 -0.01348 -0.01304 3.03218 R18 2.82394 -0.00006 0.00013 -0.00808 -0.00835 2.81559 R19 2.90393 0.00055 0.00011 0.00506 0.00518 2.90911 R20 2.07518 -0.00080 -0.00031 0.01357 0.01327 2.08845 R21 2.08386 0.00058 0.00012 -0.00667 -0.00654 2.07731 R22 2.07303 -0.00009 0.00001 -0.00262 -0.00261 2.07042 R23 2.06604 -0.00000 0.00001 -0.00184 -0.00183 2.06421 R24 2.28049 0.00641 0.00027 0.00327 0.00353 2.28402 R25 2.28280 0.00351 0.00020 -0.00751 -0.00731 2.27549 A1 1.94528 0.00036 -0.00007 0.02836 0.02676 1.97204 A2 1.89423 -0.00014 0.00003 -0.01088 -0.01049 1.88374 A3 1.87029 -0.00017 0.00009 -0.01077 -0.01017 1.86012 A4 1.96278 0.00011 0.00007 -0.00809 -0.00751 1.95527 A5 1.92378 -0.00017 -0.00005 0.00172 0.00202 1.92579 A6 1.86334 -0.00002 -0.00007 -0.00196 -0.00231 1.86103 A7 2.03052 -0.00021 0.00007 0.00080 0.00004 2.03056 A8 2.18088 0.00006 -0.00003 -0.00208 -0.00196 2.17892 A9 2.07084 0.00017 -0.00002 0.00266 0.00280 2.07364 A10 2.04292 0.00121 -0.00008 0.01298 0.01341 2.05633 A11 2.12923 -0.00020 0.00021 -0.01009 -0.01123 2.11800 A12 2.11076 -0.00101 -0.00013 -0.00181 -0.00213 2.10863 A13 2.15042 0.00044 0.00014 -0.00323 -0.00410 2.14632 A14 2.03133 -0.00025 0.00004 -0.01083 -0.01028 2.02105 A15 2.10142 -0.00019 -0.00018 0.01407 0.01439 2.11581 A16 2.07198 0.00037 0.00006 -0.00051 -0.00118 2.07079 A17 2.09698 0.00006 -0.00012 0.00470 0.00442 2.10140 A18 2.11280 -0.00043 0.00007 -0.00177 -0.00185 2.11095 A19 2.10913 -0.00011 0.00019 -0.00282 -0.00189 2.10724 A20 2.13421 -0.00022 -0.00055 0.02611 0.02502 2.15923 A21 2.03965 0.00033 0.00037 -0.02279 -0.02295 2.01670 A22 2.06417 0.00086 -0.00017 -0.00185 -0.00571 2.05846 A23 1.84944 0.00013 0.00072 0.05304 0.05324 1.90269 A24 1.90377 0.00127 0.00025 -0.05235 -0.05486 1.84892 A25 1.83935 0.00058 0.00090 0.04519 0.04563 1.88497 A26 2.04022 -0.00328 -0.00190 -0.04229 -0.04706 1.99316 A27 1.72134 0.00073 0.00068 0.02541 0.02821 1.74955 A28 2.05496 -0.00060 -0.00005 0.01760 0.01927 2.07423 A29 2.10842 0.00109 -0.00023 0.02610 0.02351 2.13194 A30 2.11594 -0.00046 0.00035 -0.04176 -0.04102 2.07492 A31 1.97700 -0.00088 -0.00004 -0.01585 -0.01737 1.95962 A32 1.92380 0.00021 0.00004 -0.00003 0.00109 1.92489 A33 1.86523 0.00024 0.00008 0.00990 0.00958 1.87481 A34 1.94657 0.00028 -0.00003 0.00793 0.00788 1.95445 A35 1.93037 0.00007 -0.00019 -0.01647 -0.01584 1.91452 A36 1.81208 0.00017 0.00015 0.01725 0.01723 1.82931 A37 1.94354 0.00019 0.00030 -0.01457 -0.01485 1.92869 A38 1.91984 -0.00013 -0.00005 0.00600 0.00554 1.92537 A39 1.92526 -0.00008 -0.00008 -0.00183 -0.00115 1.92410 A40 1.91116 -0.00022 -0.00016 0.00529 0.00551 1.91667 A41 1.90032 0.00014 -0.00004 0.00352 0.00340 1.90372 A42 1.86182 0.00009 0.00002 0.00238 0.00229 1.86411 A43 1.98127 0.00258 0.00134 -0.04451 -0.04548 1.93580 A44 2.04550 -0.00135 -0.00074 0.02970 0.02665 2.07215 A45 2.25400 -0.00102 -0.00059 0.02294 0.02004 2.27404 D1 0.55212 -0.00054 -0.00011 -0.06371 -0.06384 0.48828 D2 -2.63701 0.00003 0.00044 -0.02889 -0.02845 -2.66546 D3 2.72294 -0.00025 -0.00005 -0.06251 -0.06282 2.66012 D4 -0.46619 0.00031 0.00050 -0.02768 -0.02743 -0.49362 D5 -1.55398 -0.00043 -0.00007 -0.07572 -0.07567 -1.62965 D6 1.54007 0.00013 0.00048 -0.04090 -0.04028 1.49979 D7 -0.98382 0.00033 0.00022 0.04272 0.04277 -0.94104 D8 1.13824 0.00009 0.00018 0.04378 0.04356 1.18180 D9 -3.09584 0.00007 0.00013 0.04923 0.04904 -3.04680 D10 -3.11556 0.00017 0.00018 0.04189 0.04227 -3.07329 D11 -0.99351 -0.00007 0.00015 0.04295 0.04306 -0.95045 D12 1.05560 -0.00009 0.00009 0.04840 0.04854 1.10414 D13 1.09064 0.00023 0.00025 0.04847 0.04869 1.13932 D14 -3.07050 -0.00000 0.00022 0.04953 0.04948 -3.02102 D15 -1.02139 -0.00002 0.00017 0.05497 0.05495 -0.96644 D16 3.11245 0.00002 -0.00023 0.05066 0.05030 -3.12043 D17 -0.00392 0.00005 -0.00023 0.00217 0.00214 -0.00179 D18 0.01525 -0.00050 -0.00075 0.01827 0.01728 0.03254 D19 -3.10112 -0.00048 -0.00075 -0.03022 -0.03088 -3.13200 D20 -3.11491 0.00042 0.00023 -0.06849 -0.06773 3.10054 D21 0.02088 -0.00011 0.00016 -0.06688 -0.06652 -0.04564 D22 0.00175 0.00041 0.00024 -0.02068 -0.01998 -0.01823 D23 3.13754 -0.00013 0.00017 -0.01907 -0.01877 3.11877 D24 3.11781 0.00028 -0.00066 0.08055 0.07925 -3.08612 D25 -0.11702 0.00057 0.00034 0.10149 0.10204 -0.01498 D26 0.00240 0.00028 -0.00066 0.03000 0.02944 0.03184 D27 3.05075 0.00057 0.00033 0.05094 0.05223 3.10298 D28 0.05079 -0.00037 0.00001 -0.03936 -0.03949 0.01130 D29 3.13555 -0.00052 0.00024 0.00845 0.00848 -3.13915 D30 -3.08478 0.00019 0.00008 -0.04095 -0.04067 -3.12545 D31 -0.00001 0.00004 0.00032 0.00685 0.00729 0.00728 D32 -0.10510 -0.00025 0.00022 0.08552 0.08557 -0.01953 D33 3.05853 -0.00045 -0.00014 0.05831 0.05774 3.11626 D34 3.09385 -0.00011 -0.00002 0.03704 0.03712 3.13097 D35 -0.02571 -0.00031 -0.00037 0.00984 0.00929 -0.01642 D36 0.10872 0.00093 -0.00066 -0.07506 -0.07548 0.03324 D37 -1.94819 -0.00043 -0.00227 -0.17241 -0.17509 -2.12328 D38 2.49704 -0.00181 -0.00346 -0.20376 -0.20631 2.29073 D39 -3.05376 0.00112 -0.00033 -0.04869 -0.04925 -3.10301 D40 1.17252 -0.00025 -0.00194 -0.14603 -0.14886 1.02366 D41 -0.66544 -0.00163 -0.00313 -0.17739 -0.18008 -0.84552 D42 -0.05476 -0.00086 0.00088 0.01473 0.01575 -0.03901 D43 -3.10269 -0.00124 -0.00010 -0.01015 -0.00980 -3.11249 D44 2.00748 0.00026 0.00239 0.11595 0.11888 2.12636 D45 -1.04045 -0.00012 0.00142 0.09108 0.09333 -0.94712 D46 -2.38551 0.00001 0.00287 0.15563 0.15810 -2.22740 D47 0.84975 -0.00037 0.00189 0.13075 0.13256 0.98231 D48 0.65409 -0.00061 -0.01512 0.01629 -0.00083 0.65326 D49 -2.55524 0.00225 -0.01486 0.13108 0.11415 -2.44109 D50 3.05401 -0.00135 -0.01702 -0.09071 -0.10573 2.94828 D51 -0.15532 0.00152 -0.01676 0.02408 0.00924 -0.14608 D52 -1.27090 -0.00143 -0.01628 -0.03754 -0.05371 -1.32461 D53 1.80296 0.00143 -0.01602 0.07725 0.06126 1.86422 D54 -0.32590 -0.00045 -0.00007 -0.12625 -0.12690 -0.45280 D55 -2.52062 -0.00032 -0.00003 -0.12468 -0.12504 -2.64566 D56 1.80432 -0.00074 -0.00027 -0.14998 -0.15088 1.65343 D57 2.71916 -0.00015 0.00094 -0.10122 -0.10085 2.61831 D58 0.52445 -0.00002 0.00098 -0.09965 -0.09900 0.42546 D59 -1.43380 -0.00044 0.00074 -0.12495 -0.12484 -1.55864 D60 0.87450 -0.00021 -0.00011 0.04345 0.04222 0.91672 D61 -1.25259 -0.00003 -0.00014 0.04190 0.04134 -1.21125 D62 3.00105 -0.00010 -0.00005 0.03413 0.03355 3.03460 D63 3.05699 -0.00039 -0.00011 0.03735 0.03637 3.09336 D64 0.92990 -0.00021 -0.00014 0.03581 0.03549 0.96539 D65 -1.09964 -0.00028 -0.00005 0.02803 0.02770 -1.07194 D66 -1.21895 0.00003 -0.00006 0.05328 0.05251 -1.16644 D67 2.93715 0.00021 -0.00009 0.05173 0.05163 2.98878 D68 0.90761 0.00014 0.00000 0.04395 0.04383 0.95144 Item Value Threshold Converged? Maximum Force 0.006406 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.422704 0.001800 NO RMS Displacement 0.088027 0.001200 NO Predicted change in Energy=-1.042546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066381 -0.060602 -0.095249 2 6 0 -0.197890 -0.075238 1.416015 3 6 0 1.106194 -0.014150 2.210919 4 6 0 1.020859 -0.052641 3.630480 5 6 0 2.156047 -0.051560 4.468339 6 6 0 3.419196 0.002814 3.882002 7 6 0 3.569081 0.033496 2.410321 8 6 0 2.326456 0.048234 1.579989 9 6 0 2.452742 0.041159 0.095420 10 6 0 1.262742 -0.656277 -0.588205 11 1 0 1.296016 -1.732327 -0.384765 12 1 0 1.352349 -0.536513 -1.670249 13 1 0 3.419823 -0.401563 -0.204797 14 1 0 2.508266 1.088088 -0.235102 15 1 0 4.174770 -0.819641 2.096378 16 7 0 4.584532 1.235413 2.095897 17 8 0 5.453898 1.295960 2.933377 18 8 0 4.365436 1.945189 1.148180 19 1 0 4.352166 0.030923 4.451775 20 1 0 2.042344 -0.084100 5.547949 21 1 0 0.014405 -0.079051 4.043955 22 8 0 -1.247693 -0.118943 2.019030 23 1 0 -0.930604 -0.584081 -0.513465 24 1 0 -0.153434 0.989311 -0.407341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517046 0.000000 3 C 2.587566 1.528476 0.000000 4 C 3.881135 2.527788 1.422644 0.000000 5 C 5.075982 3.854641 2.489887 1.410908 0.000000 6 C 5.288836 4.378412 2.853556 2.412127 1.393661 7 C 4.416256 3.897504 2.471405 2.826595 2.497866 8 C 2.923001 2.532677 1.375138 2.432955 2.895092 9 C 2.528377 2.963675 2.508304 3.815199 4.383953 10 C 1.537662 2.547146 2.876097 4.268512 5.170330 11 H 2.175916 2.867143 3.118611 4.361106 5.207422 12 H 2.172535 3.484400 3.923891 5.333080 6.209941 13 H 3.504550 3.977608 3.367291 4.537193 4.853640 14 H 2.822738 3.376803 3.027170 4.296088 4.852341 15 H 4.833914 4.487447 3.174602 3.590113 3.208019 16 N 5.302052 5.005158 3.697766 4.088250 3.630746 17 O 6.440987 6.010431 4.597920 4.685778 3.879142 18 O 5.020987 4.997780 3.948555 4.619451 4.460029 19 H 6.340927 5.470843 3.944592 3.432072 2.197730 20 H 6.024364 4.700171 3.466561 2.172812 1.086069 21 H 4.140033 2.636504 2.134534 1.088397 2.183458 22 O 2.422618 1.211455 2.364019 2.783433 4.193936 23 H 1.093534 2.125720 3.449005 4.611173 5.884672 24 H 1.098770 2.111841 3.073903 4.332277 5.494485 6 7 8 9 10 6 C 0.000000 7 C 1.479611 0.000000 8 C 2.548608 1.494585 0.000000 9 C 3.908159 2.570027 1.489948 0.000000 10 C 5.006740 3.845276 2.515728 1.539435 0.000000 11 H 5.071874 4.012164 2.844725 2.171139 1.095618 12 H 5.948968 4.678660 3.443089 2.159202 1.092333 13 H 4.106756 2.655258 2.140848 1.105160 2.205647 14 H 4.354097 3.039039 2.099740 1.099267 2.172285 15 H 2.106128 1.092366 2.106212 2.776723 3.964036 16 N 2.463225 1.604558 2.602780 3.157955 4.670887 17 O 2.590778 2.328077 3.628964 4.316882 5.811933 18 O 3.484533 2.425232 2.818215 2.896900 4.405607 19 H 1.093557 2.186495 3.514393 4.752447 5.951318 20 H 2.163020 3.491341 3.980319 5.469387 6.211889 21 H 3.409623 3.913712 3.381258 4.642291 4.832023 22 O 5.026464 4.835045 3.604892 4.173623 3.659056 23 H 6.211709 5.401582 3.923112 3.494095 2.195807 24 H 5.668802 4.765492 3.314357 2.818494 2.178583 11 12 13 14 15 11 H 0.000000 12 H 1.756592 0.000000 13 H 2.512743 2.537757 0.000000 14 H 3.073547 2.456647 1.746687 0.000000 15 H 3.908489 4.715263 2.457669 3.442741 0.000000 16 N 5.076957 5.269780 3.054411 3.125083 2.095507 17 O 6.121158 6.432265 4.106967 4.331192 2.610077 18 O 5.029451 4.814673 2.869142 2.469246 2.929115 19 H 5.986754 6.841057 4.768644 5.146298 2.510542 20 H 6.202480 7.265202 5.923877 5.919020 4.123300 21 H 4.897898 5.886552 5.454611 5.088407 4.652974 22 O 3.853790 4.532699 5.177933 4.543706 5.468096 23 H 2.508560 2.559743 4.365181 3.833988 5.738607 24 H 3.083622 2.488062 3.839755 2.669095 5.317355 16 17 18 19 20 16 N 0.000000 17 O 1.208651 0.000000 18 O 1.204140 2.189333 0.000000 19 H 2.656115 2.262667 3.818157 0.000000 20 H 4.485588 4.514339 5.373336 2.559318 0.000000 21 H 5.138950 5.719452 5.604867 4.358278 2.524789 22 O 5.987907 6.910088 6.043694 6.107302 4.824815 23 H 6.366793 7.495142 6.099698 7.275954 6.769723 24 H 5.364241 6.534264 4.873760 6.695517 6.437324 21 22 23 24 21 H 0.000000 22 O 2.386379 0.000000 23 H 4.681685 2.594307 0.000000 24 H 4.580787 2.883211 1.758072 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 -2.815645 -1.065429 -0.209792 2 6 0 -2.406334 0.393122 -0.290554 3 6 0 -0.931099 0.698840 -0.032764 4 6 0 -0.517888 2.059510 -0.074607 5 6 0 0.805311 2.468841 0.194190 6 6 0 1.755773 1.497202 0.502135 7 6 0 1.380831 0.067532 0.570786 8 6 0 -0.033276 -0.301409 0.257786 9 6 0 -0.443058 -1.730457 0.357004 10 6 0 -1.926346 -1.887145 0.738013 11 1 0 -2.079163 -1.568250 1.774994 12 1 0 -2.197677 -2.944125 0.689390 13 1 0 0.222378 -2.272464 1.053282 14 1 0 -0.261436 -2.193681 -0.623212 15 1 0 1.617059 -0.314974 1.566350 16 7 0 2.474128 -0.717074 -0.303114 17 8 0 3.570524 -0.228214 -0.162509 18 8 0 2.110072 -1.623252 -1.007569 19 1 0 2.807881 1.718954 0.701537 20 1 0 1.074598 3.520170 0.152488 21 1 0 -1.290099 2.781274 -0.334136 22 8 0 -3.155189 1.308669 -0.552494 23 1 0 -3.869339 -1.103833 0.080161 24 1 0 -2.755954 -1.464821 -1.231662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1836384 0.5556090 0.4089429 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 882.1559125695 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= 5.48D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999842 -0.007730 -0.002123 0.015854 Ang= -2.04 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) = -667.099087435 A.U. after 16 cycles NFock= 16 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001349912 -0.002437164 0.001384145 2 6 0.004203903 -0.000136696 0.000401435 3 6 -0.009022150 -0.001846831 0.006395137 4 6 0.001333294 0.001181147 -0.009841133 5 6 0.022826820 -0.000437268 -0.008422991 6 6 -0.019414732 -0.003515426 0.013395714 7 6 -0.011272714 0.003467156 0.000842813 8 6 0.010745810 -0.001107386 -0.002504871 9 6 0.003967467 -0.004937379 -0.003793825 10 6 -0.001622576 0.002445079 0.001676650 11 1 0.000065881 -0.000372577 0.000584084 12 1 -0.000300071 0.000263312 -0.000579854 13 1 -0.005342891 0.002187698 0.001149333 14 1 0.000092172 0.002291275 -0.000456974 15 1 0.003556070 -0.005636722 -0.001097144 16 7 -0.006610548 -0.002346656 0.010987109 17 8 0.014318169 0.007301873 -0.004731007 18 8 0.002155318 0.001828554 -0.005143832 19 1 -0.008148053 0.000130759 0.000436681 20 1 0.000633260 0.000152238 -0.000915255 21 1 0.000150204 -0.000137229 0.001258748 22 8 -0.000711270 0.000029260 0.000063061 23 1 -0.000404876 0.000363570 -0.000027833 24 1 0.000151427 0.001269413 -0.001060193 ------------------------------------------------------------------- Cartesian Forces: Max 0.022826820 RMS 0.005758766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025359999 RMS 0.003904452 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 14 DE= 2.81D-03 DEPred=-1.04D-03 R=-2.69D+00 Trust test=-2.69D+00 RLast= 6.71D-01 DXMaxT set to 5.52D-01 ITU= -1 -1 0 1 1 1 1 -1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00457 0.00690 0.00754 0.01328 Eigenvalues --- 0.01402 0.01661 0.01674 0.02124 0.02350 Eigenvalues --- 0.02670 0.02836 0.03415 0.03489 0.04095 Eigenvalues --- 0.04408 0.05059 0.05588 0.05693 0.06010 Eigenvalues --- 0.07175 0.07640 0.07963 0.08045 0.09466 Eigenvalues --- 0.09586 0.10824 0.12252 0.15100 0.16015 Eigenvalues --- 0.16055 0.19016 0.19204 0.19771 0.20368 Eigenvalues --- 0.21182 0.22391 0.23810 0.24696 0.24987 Eigenvalues --- 0.25153 0.27370 0.28614 0.28945 0.29330 Eigenvalues --- 0.29924 0.30588 0.31863 0.31881 0.31919 Eigenvalues --- 0.31952 0.32019 0.32034 0.32613 0.33282 Eigenvalues --- 0.33360 0.34821 0.43676 0.46451 0.51304 Eigenvalues --- 0.53242 0.56977 0.63347 0.91335 0.98668 Eigenvalues --- 0.99894 RFO step: Lambda=-1.24735311D-03 EMin= 3.38399628D-04 Quartic linear search produced a step of -0.82788. Iteration 1 RMS(Cart)= 0.07521652 RMS(Int)= 0.00701821 Iteration 2 RMS(Cart)= 0.00863088 RMS(Int)= 0.00048655 Iteration 3 RMS(Cart)= 0.00016358 RMS(Int)= 0.00046132 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00046132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86680 -0.00217 -0.01135 0.00347 -0.00810 2.85870 R2 2.90576 -0.00070 -0.00515 0.00110 -0.00393 2.90183 R3 2.06648 0.00016 -0.00004 -0.00049 -0.00052 2.06596 R4 2.07637 0.00150 0.00339 -0.00014 0.00325 2.07962 R5 2.88840 -0.00323 -0.00407 0.00028 -0.00391 2.88449 R6 2.28932 0.00065 0.00022 0.00144 0.00166 2.29098 R7 2.68841 -0.00865 -0.02307 0.01133 -0.01133 2.67708 R8 2.59863 0.00508 0.02089 -0.00671 0.01432 2.61295 R9 2.66623 -0.00012 0.00450 -0.00316 0.00173 2.66796 R10 2.05677 0.00034 0.00056 -0.00027 0.00029 2.05706 R11 2.63364 -0.02536 -0.03709 -0.00633 -0.04345 2.59019 R12 2.05237 -0.00098 -0.00111 -0.00126 -0.00237 2.05000 R13 2.79606 0.00493 -0.00109 0.00467 0.00319 2.79925 R14 2.06652 -0.00672 -0.01039 -0.00316 -0.01355 2.05297 R15 2.82436 0.00145 0.00119 0.00072 0.00151 2.82587 R16 2.06427 0.00669 0.02266 -0.00161 0.02105 2.08532 R17 3.03218 0.01110 0.01080 -0.01250 -0.00171 3.03047 R18 2.81559 0.00288 0.00691 -0.00402 0.00309 2.81868 R19 2.90911 0.00119 -0.00429 0.00550 0.00116 2.91027 R20 2.08845 -0.00586 -0.01098 -0.00120 -0.01218 2.07627 R21 2.07731 0.00232 0.00542 0.00056 0.00598 2.08329 R22 2.07042 0.00048 0.00216 -0.00110 0.00106 2.07148 R23 2.06421 0.00058 0.00151 -0.00046 0.00105 2.06526 R24 2.28402 0.00739 -0.00292 0.01138 0.00845 2.29247 R25 2.27549 0.00473 0.00605 0.00493 0.01098 2.28648 A1 1.97204 -0.00104 -0.02215 0.00796 -0.01330 1.95873 A2 1.88374 0.00012 0.00869 -0.00336 0.00515 1.88889 A3 1.86012 0.00086 0.00842 -0.00233 0.00577 1.86589 A4 1.95527 0.00083 0.00622 0.00117 0.00712 1.96239 A5 1.92579 -0.00046 -0.00167 -0.00157 -0.00345 1.92235 A6 1.86103 -0.00028 0.00191 -0.00265 -0.00058 1.86045 A7 2.03056 0.00093 -0.00003 0.00034 0.00075 2.03131 A8 2.17892 -0.00081 0.00162 -0.00082 0.00060 2.17952 A9 2.07364 -0.00012 -0.00232 0.00047 -0.00204 2.07160 A10 2.05633 -0.00110 -0.01110 0.00468 -0.00692 2.04940 A11 2.11800 0.00285 0.00930 -0.00210 0.00787 2.12588 A12 2.10863 -0.00176 0.00176 -0.00259 -0.00084 2.10778 A13 2.14632 0.00181 0.00340 -0.00071 0.00321 2.14953 A14 2.02105 0.00035 0.00851 -0.00509 0.00292 2.02397 A15 2.11581 -0.00217 -0.01191 0.00567 -0.00673 2.10908 A16 2.07079 0.00278 0.00098 0.00155 0.00266 2.07346 A17 2.10140 -0.00084 -0.00366 0.00115 -0.00278 2.09862 A18 2.11095 -0.00194 0.00153 -0.00281 -0.00155 2.10940 A19 2.10724 0.00260 0.00156 0.00106 0.00211 2.10935 A20 2.15923 -0.00606 -0.02071 0.00220 -0.01822 2.14101 A21 2.01670 0.00346 0.01900 -0.00327 0.01604 2.03274 A22 2.05846 -0.00231 0.00472 -0.00249 0.00379 2.06225 A23 1.90269 -0.00049 -0.04408 0.01103 -0.03288 1.86981 A24 1.84892 0.00758 0.04542 -0.00313 0.04399 1.89290 A25 1.88497 0.00086 -0.03777 0.00789 -0.02978 1.85520 A26 1.99316 -0.00443 0.03896 -0.02179 0.01847 2.01162 A27 1.74955 -0.00103 -0.02335 0.01206 -0.01237 1.73717 A28 2.07423 -0.00310 -0.01595 0.00286 -0.01407 2.06015 A29 2.13194 -0.00424 -0.01947 0.00865 -0.00947 2.12247 A30 2.07492 0.00736 0.03396 -0.00973 0.02405 2.09897 A31 1.95962 -0.00021 0.01438 -0.00668 0.00844 1.96807 A32 1.92489 0.00024 -0.00090 0.00010 -0.00139 1.92350 A33 1.87481 0.00007 -0.00793 -0.00081 -0.00848 1.86632 A34 1.95445 0.00034 -0.00653 0.00156 -0.00488 1.94957 A35 1.91452 -0.00048 0.01312 0.00035 0.01302 1.92755 A36 1.82931 0.00005 -0.01426 0.00630 -0.00788 1.82143 A37 1.92869 0.00225 0.01229 0.00257 0.01505 1.94374 A38 1.92537 -0.00041 -0.00458 -0.00109 -0.00536 1.92001 A39 1.92410 -0.00115 0.00096 -0.00153 -0.00101 1.92309 A40 1.91667 -0.00093 -0.00456 -0.00283 -0.00755 1.90912 A41 1.90372 -0.00040 -0.00282 0.00159 -0.00116 1.90256 A42 1.86411 0.00055 -0.00190 0.00124 -0.00063 1.86348 A43 1.93580 0.01976 0.03765 0.00968 0.04850 1.98430 A44 2.07215 -0.00779 -0.02207 0.00163 -0.01926 2.05289 A45 2.27404 -0.01161 -0.01659 -0.01281 -0.02822 2.24583 D1 0.48828 -0.00043 0.05285 -0.01714 0.03571 0.52398 D2 -2.66546 -0.00041 0.02356 -0.01814 0.00538 -2.66009 D3 2.66012 0.00002 0.05201 -0.01266 0.03951 2.69962 D4 -0.49362 0.00004 0.02271 -0.01367 0.00918 -0.48444 D5 -1.62965 0.00018 0.06265 -0.01844 0.04415 -1.58551 D6 1.49979 0.00020 0.03335 -0.01945 0.01382 1.51361 D7 -0.94104 0.00003 -0.03541 0.02149 -0.01381 -0.95485 D8 1.18180 0.00009 -0.03606 0.01891 -0.01692 1.16487 D9 -3.04680 -0.00019 -0.04060 0.01883 -0.02157 -3.06837 D10 -3.07329 0.00001 -0.03500 0.01909 -0.01600 -3.08929 D11 -0.95045 0.00007 -0.03565 0.01652 -0.01912 -0.96957 D12 1.10414 -0.00021 -0.04018 0.01643 -0.02377 1.08037 D13 1.13932 0.00012 -0.04031 0.02271 -0.01756 1.12177 D14 -3.02102 0.00018 -0.04096 0.02013 -0.02068 -3.04170 D15 -0.96644 -0.00010 -0.04549 0.02005 -0.02532 -0.99176 D16 -3.12043 0.00016 -0.04164 -0.01258 -0.05423 3.10852 D17 -0.00179 -0.00021 -0.00177 -0.01271 -0.01458 -0.01637 D18 0.03254 0.00015 -0.01431 -0.01163 -0.02589 0.00665 D19 -3.13200 -0.00022 0.02556 -0.01176 0.01376 -3.11824 D20 3.10054 -0.00029 0.05607 0.01100 0.06668 -3.11596 D21 -0.04564 0.00003 0.05507 -0.02087 0.03392 -0.01172 D22 -0.01823 0.00001 0.01654 0.01112 0.02734 0.00911 D23 3.11877 0.00034 0.01554 -0.02075 -0.00542 3.11334 D24 -3.08612 -0.00059 -0.06561 0.01257 -0.05260 -3.13873 D25 -0.01498 -0.00005 -0.08448 0.04201 -0.04277 -0.05776 D26 0.03184 -0.00096 -0.02437 0.01253 -0.01171 0.02013 D27 3.10298 -0.00042 -0.04324 0.04198 -0.00188 3.10110 D28 0.01130 0.00077 0.03269 -0.02600 0.00664 0.01794 D29 -3.13915 0.00008 -0.00702 -0.03983 -0.04672 3.09731 D30 -3.12545 0.00042 0.03367 0.00758 0.04092 -3.08454 D31 0.00728 -0.00026 -0.00604 -0.00625 -0.01244 -0.00516 D32 -0.01953 -0.00054 -0.07084 0.01659 -0.05405 -0.07358 D33 3.11626 -0.00082 -0.04780 0.01379 -0.03367 3.08259 D34 3.13097 0.00014 -0.03073 0.03048 -0.00034 3.13063 D35 -0.01642 -0.00014 -0.00769 0.02768 0.02004 0.00362 D36 0.03324 -0.00035 0.06249 0.00576 0.06818 0.10142 D37 -2.12328 0.00066 0.14495 -0.01265 0.13258 -1.99069 D38 2.29073 -0.00138 0.17080 -0.02937 0.14137 2.43210 D39 -3.10301 -0.00006 0.04077 0.00833 0.04912 -3.05389 D40 1.02366 0.00095 0.12324 -0.01008 0.11352 1.13719 D41 -0.84552 -0.00109 0.14908 -0.02680 0.12231 -0.72321 D42 -0.03901 0.00120 -0.01304 -0.02052 -0.03352 -0.07253 D43 -3.11249 0.00114 0.00811 -0.04972 -0.04187 3.12883 D44 2.12636 -0.00045 -0.09842 -0.00062 -0.09921 2.02715 D45 -0.94712 -0.00051 -0.07727 -0.02982 -0.10756 -1.05467 D46 -2.22740 -0.00346 -0.13089 0.00751 -0.12291 -2.35032 D47 0.98231 -0.00352 -0.10974 -0.02169 -0.13126 0.85105 D48 0.65326 0.00509 0.00069 0.20397 0.20570 0.85896 D49 -2.44109 -0.00169 -0.09450 0.23384 0.14037 -2.30072 D50 2.94828 0.00501 0.08753 0.18098 0.26748 -3.06743 D51 -0.14608 -0.00178 -0.00765 0.21086 0.20216 0.05608 D52 -1.32461 0.00360 0.04446 0.18828 0.23275 -1.09186 D53 1.86422 -0.00319 -0.05072 0.21816 0.16743 2.03165 D54 -0.45280 0.00108 0.10506 -0.03494 0.07043 -0.38237 D55 -2.64566 0.00060 0.10352 -0.03207 0.07160 -2.57405 D56 1.65343 0.00039 0.12491 -0.03911 0.08609 1.73952 D57 2.61831 0.00121 0.08349 -0.00499 0.07896 2.69727 D58 0.42546 0.00074 0.08196 -0.00212 0.08013 0.50559 D59 -1.55864 0.00053 0.10335 -0.00916 0.09462 -1.46402 D60 0.91672 0.00014 -0.03496 0.00014 -0.03417 0.88255 D61 -1.21125 -0.00021 -0.03422 0.00170 -0.03225 -1.24350 D62 3.03460 -0.00012 -0.02777 0.00090 -0.02657 3.00803 D63 3.09336 0.00056 -0.03011 -0.00369 -0.03330 3.06006 D64 0.96539 0.00021 -0.02938 -0.00212 -0.03138 0.93401 D65 -1.07194 0.00030 -0.02293 -0.00293 -0.02570 -1.09764 D66 -1.16644 0.00051 -0.04347 0.00521 -0.03785 -1.20429 D67 2.98878 0.00016 -0.04274 0.00677 -0.03593 2.95285 D68 0.95144 0.00025 -0.03629 0.00597 -0.03025 0.92120 Item Value Threshold Converged? Maximum Force 0.025360 0.000450 NO RMS Force 0.003904 0.000300 NO Maximum Displacement 0.407512 0.001800 NO RMS Displacement 0.077997 0.001200 NO Predicted change in Energy=-9.507165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071050 -0.039501 -0.088726 2 6 0 -0.196811 -0.134318 1.415812 3 6 0 1.105305 -0.077572 2.210286 4 6 0 1.010139 -0.123037 3.623002 5 6 0 2.133113 -0.048436 4.475419 6 6 0 3.376968 0.095411 3.917860 7 6 0 3.557067 0.078873 2.447645 8 6 0 2.334700 0.034253 1.587406 9 6 0 2.461105 0.032517 0.101191 10 6 0 1.255262 -0.621680 -0.598603 11 1 0 1.279502 -1.704373 -0.428910 12 1 0 1.344026 -0.469492 -1.677197 13 1 0 3.408395 -0.436463 -0.198594 14 1 0 2.564961 1.083979 -0.213439 15 1 0 4.141746 -0.824172 2.201910 16 7 0 4.629487 1.204639 2.054861 17 8 0 5.644652 1.163238 2.717731 18 8 0 4.347591 1.956493 1.149746 19 1 0 4.277115 0.212958 4.514643 20 1 0 2.002439 -0.046462 5.552331 21 1 0 0.002831 -0.184165 4.031090 22 8 0 -1.244946 -0.207866 2.020592 23 1 0 -0.940654 -0.528311 -0.536012 24 1 0 -0.141625 1.027388 -0.349191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512759 0.000000 3 C 2.582773 1.526406 0.000000 4 C 3.866894 2.515659 1.416647 0.000000 5 C 5.068514 3.846702 2.487582 1.411826 0.000000 6 C 5.287699 4.368628 2.847135 2.395107 1.370670 7 C 4.428366 3.898939 2.468187 2.812307 2.481072 8 C 2.933000 2.542913 1.382713 2.433691 2.896220 9 C 2.540289 2.969946 2.509700 3.812171 4.387254 10 C 1.535582 2.530594 2.865030 4.258013 5.181209 11 H 2.170602 2.836824 3.105186 4.357885 5.246257 12 H 2.170385 3.471775 3.914474 5.321993 6.217284 13 H 3.503740 3.961706 3.351974 4.522661 4.860381 14 H 2.868155 3.430173 3.058470 4.311918 4.842958 15 H 4.859051 4.462838 3.126892 3.509709 3.131328 16 N 5.313934 5.049192 3.753409 4.161907 3.696103 17 O 6.480126 6.123834 4.733158 4.894153 4.109565 18 O 5.004218 5.009378 3.971723 4.645430 4.470318 19 H 6.337292 5.453381 3.931264 3.403094 2.160233 20 H 6.010069 4.685639 3.460503 2.170907 1.084814 21 H 4.123017 2.623361 2.131230 1.088550 2.180356 22 O 2.419835 1.212335 2.361492 2.767729 4.178861 23 H 1.093257 2.125594 3.454167 4.611641 5.898539 24 H 1.100489 2.113727 3.053964 4.292826 5.441387 6 7 8 9 10 6 C 0.000000 7 C 1.481297 0.000000 8 C 2.553640 1.495387 0.000000 9 C 3.925521 2.590198 1.491582 0.000000 10 C 5.041259 3.881843 2.524692 1.540047 0.000000 11 H 5.151018 4.079441 2.863877 2.166560 1.096179 12 H 5.979684 4.713022 3.448598 2.159293 1.092888 13 H 4.150791 2.700047 2.136397 1.098714 2.197793 14 H 4.324841 3.012620 2.097138 1.102430 2.184705 15 H 2.091651 1.103506 2.092827 2.823382 4.026868 16 N 2.503988 1.603656 2.618084 3.145246 4.664944 17 O 2.779021 2.367870 3.675327 4.273147 5.783663 18 O 3.473929 2.415559 2.817496 2.891363 4.389328 19 H 1.086385 2.192927 3.517616 4.775877 5.997791 20 H 2.140317 3.474429 3.979641 5.470972 6.222792 21 H 3.387592 3.899882 3.384806 4.640492 4.816021 22 O 5.005366 4.829485 3.613881 4.180515 3.644512 23 H 6.234409 5.431425 3.943771 3.506070 2.198792 24 H 5.608636 4.733106 3.296803 2.822555 2.175529 11 12 13 14 15 11 H 0.000000 12 H 1.757075 0.000000 13 H 2.488539 2.539484 0.000000 14 H 3.077944 2.458972 1.738778 0.000000 15 H 3.986027 4.795884 2.539791 3.458497 0.000000 16 N 5.084670 5.246449 3.043409 3.069529 2.091790 17 O 6.097465 6.362122 4.008097 4.252357 2.544523 18 O 5.030633 4.785229 2.902817 2.407764 2.980187 19 H 6.091022 6.885319 4.836426 5.103421 2.538246 20 H 6.248724 7.271763 5.933124 5.902409 4.050530 21 H 4.881856 5.870669 5.436152 5.117492 4.570134 22 O 3.822621 4.521600 5.160488 4.601646 5.424865 23 H 2.514694 2.554511 4.363086 3.872063 5.780532 24 H 3.080337 2.492270 3.842940 2.710578 5.318238 16 17 18 19 20 16 N 0.000000 17 O 1.213125 0.000000 18 O 1.209951 2.184078 0.000000 19 H 2.675467 2.449914 3.790436 0.000000 20 H 4.549608 4.771168 5.375344 2.513612 0.000000 21 H 5.219215 5.947315 5.635734 4.319841 2.516261 22 O 6.041962 7.059214 6.059645 6.073758 4.800494 23 H 6.382963 7.537536 6.081248 7.299569 6.779521 24 H 5.345502 6.550227 4.823184 6.621588 6.370096 21 22 23 24 21 H 0.000000 22 O 2.366350 0.000000 23 H 4.676219 2.594514 0.000000 24 H 4.547042 2.891201 1.758850 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 -2.775107 -1.148549 -0.235064 2 6 0 -2.434390 0.325281 -0.248401 3 6 0 -0.973225 0.686062 0.006060 4 6 0 -0.621897 2.057601 -0.042303 5 6 0 0.697568 2.523816 0.144536 6 6 0 1.695834 1.610453 0.363558 7 6 0 1.389384 0.167353 0.496945 8 6 0 -0.016637 -0.280782 0.255151 9 6 0 -0.373924 -1.725085 0.360749 10 6 0 -1.858890 -1.948094 0.702637 11 1 0 -2.040473 -1.655884 1.743429 12 1 0 -2.084373 -3.015049 0.630750 13 1 0 0.288288 -2.228370 1.078629 14 1 0 -0.128347 -2.188324 -0.609021 15 1 0 1.632684 -0.122161 1.533628 16 7 0 2.516582 -0.665188 -0.282806 17 8 0 3.649186 -0.331776 -0.004026 18 8 0 2.148960 -1.535332 -1.038904 19 1 0 2.739714 1.894865 0.461816 20 1 0 0.920767 3.581798 0.056926 21 1 0 -1.430958 2.749046 -0.270920 22 8 0 -3.221292 1.216602 -0.485231 23 1 0 -3.831803 -1.252865 0.025174 24 1 0 -2.668687 -1.511011 -1.268685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1819787 0.5504140 0.4029833 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 879.9947484061 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= 5.17D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999982 -0.005047 -0.002264 0.002305 Ang= -0.69 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999904 0.002504 -0.000235 -0.013607 Ang= 1.59 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) = -667.102611679 A.U. after 15 cycles NFock= 15 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 0.000031344 -0.000976334 0.000911075 2 6 0.001052498 0.001565123 0.000496810 3 6 -0.003891789 -0.001890881 0.003809988 4 6 -0.000166305 0.002475924 -0.006202660 5 6 0.005712691 0.001845009 -0.001279233 6 6 -0.003312652 0.000279314 0.001302083 7 6 -0.001700825 -0.001431326 -0.000130760 8 6 0.003851348 0.001710712 -0.000284015 9 6 0.000039939 -0.001660988 -0.001623439 10 6 0.000118491 0.000578014 0.000475776 11 1 0.000034487 -0.000321034 0.000060707 12 1 -0.000079837 0.000101604 -0.000197894 13 1 -0.001103127 0.000430336 0.000129022 14 1 -0.000612552 0.000485916 0.000095985 15 1 0.000753016 -0.001078038 0.000432783 16 7 0.002882591 -0.000850050 0.001405268 17 8 -0.001819700 -0.000271647 0.000158768 18 8 -0.001389335 0.001103208 -0.000480235 19 1 -0.000692544 0.000122268 0.000758096 20 1 0.000084862 -0.001114510 0.000128527 21 1 0.000098416 -0.000846047 0.000675196 22 8 0.000270217 -0.000636027 -0.000291576 23 1 -0.000040804 -0.000110572 -0.000212737 24 1 -0.000120430 0.000490027 -0.000137530 ------------------------------------------------------------------- Cartesian Forces: Max 0.006202660 RMS 0.001620077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005672306 RMS 0.000882467 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 Update second derivatives using D2CorX and points 14 16 DE= -7.19D-04 DEPred=-9.51D-04 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 9.2902D-01 1.6995D+00 Trust test= 7.56D-01 RLast= 5.66D-01 DXMaxT set to 9.29D-01 ITU= 1 -1 -1 0 1 1 1 1 -1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00428 0.00684 0.00733 0.01305 Eigenvalues --- 0.01411 0.01588 0.01745 0.02154 0.02355 Eigenvalues --- 0.02669 0.02911 0.03211 0.03435 0.03674 Eigenvalues --- 0.04369 0.05041 0.05544 0.05795 0.05989 Eigenvalues --- 0.06780 0.07245 0.08045 0.08159 0.09477 Eigenvalues --- 0.09565 0.10817 0.12285 0.15148 0.16036 Eigenvalues --- 0.16103 0.18991 0.19587 0.20501 0.20685 Eigenvalues --- 0.21680 0.22449 0.23650 0.24622 0.25065 Eigenvalues --- 0.25398 0.27332 0.28682 0.28917 0.29819 Eigenvalues --- 0.30585 0.31065 0.31867 0.31881 0.31939 Eigenvalues --- 0.31967 0.32021 0.32054 0.32592 0.33281 Eigenvalues --- 0.33385 0.34972 0.42017 0.46014 0.51153 Eigenvalues --- 0.53351 0.58233 0.64396 0.90394 0.98959 Eigenvalues --- 1.00104 RFO step: Lambda=-4.03599986D-04 EMin= 5.35027019D-04 Quartic linear search produced a step of -0.00597. Iteration 1 RMS(Cart)= 0.01390466 RMS(Int)= 0.00017845 Iteration 2 RMS(Cart)= 0.00018719 RMS(Int)= 0.00003296 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85870 -0.00088 -0.00003 -0.00163 -0.00166 2.85704 R2 2.90183 -0.00028 -0.00001 -0.00044 -0.00046 2.90137 R3 2.06596 0.00017 0.00000 0.00023 0.00023 2.06619 R4 2.07962 0.00052 0.00001 0.00126 0.00126 2.08089 R5 2.88449 -0.00145 -0.00001 -0.00263 -0.00264 2.88185 R6 2.29098 -0.00034 -0.00001 0.00026 0.00025 2.29123 R7 2.67708 -0.00448 -0.00010 -0.00350 -0.00361 2.67346 R8 2.61295 0.00219 0.00007 0.00203 0.00207 2.61502 R9 2.66796 0.00120 0.00002 0.00139 0.00143 2.66939 R10 2.05706 0.00021 0.00000 0.00045 0.00045 2.05751 R11 2.59019 -0.00567 -0.00001 -0.00858 -0.00857 2.58163 R12 2.05000 0.00012 0.00001 0.00027 0.00028 2.05028 R13 2.79925 -0.00033 -0.00003 0.00026 0.00025 2.79950 R14 2.05297 -0.00014 0.00001 -0.00052 -0.00052 2.05245 R15 2.82587 0.00052 -0.00000 0.00227 0.00226 2.82813 R16 2.08532 0.00119 0.00004 0.00182 0.00185 2.08718 R17 3.03047 -0.00050 0.00009 -0.00824 -0.00815 3.02232 R18 2.81868 0.00121 0.00003 0.00219 0.00222 2.82090 R19 2.91027 -0.00028 -0.00004 0.00066 0.00063 2.91089 R20 2.07627 -0.00117 -0.00001 -0.00350 -0.00351 2.07276 R21 2.08329 0.00038 0.00000 0.00114 0.00115 2.08443 R22 2.07148 0.00033 0.00001 0.00053 0.00054 2.07201 R23 2.06526 0.00020 0.00000 0.00028 0.00028 2.06554 R24 2.29247 -0.00143 -0.00007 0.00080 0.00072 2.29320 R25 2.28648 0.00137 -0.00002 0.00203 0.00201 2.28849 A1 1.95873 0.00013 -0.00008 0.00158 0.00150 1.96023 A2 1.88889 0.00012 0.00003 -0.00077 -0.00074 1.88815 A3 1.86589 -0.00012 0.00003 0.00060 0.00062 1.86651 A4 1.96239 -0.00014 0.00000 -0.00108 -0.00107 1.96132 A5 1.92235 -0.00001 0.00001 0.00045 0.00045 1.92280 A6 1.86045 0.00000 0.00002 -0.00083 -0.00082 1.85963 A7 2.03131 0.00023 -0.00000 0.00131 0.00128 2.03260 A8 2.17952 -0.00024 0.00001 -0.00144 -0.00144 2.17808 A9 2.07160 0.00002 -0.00000 0.00040 0.00039 2.07199 A10 2.04940 -0.00028 -0.00004 -0.00030 -0.00033 2.04907 A11 2.12588 0.00083 0.00002 0.00270 0.00272 2.12859 A12 2.10778 -0.00055 0.00002 -0.00238 -0.00236 2.10542 A13 2.14953 0.00098 0.00001 0.00256 0.00255 2.15208 A14 2.02397 0.00020 0.00004 0.00105 0.00103 2.02500 A15 2.10908 -0.00116 -0.00005 -0.00303 -0.00314 2.10594 A16 2.07346 0.00053 -0.00001 0.00127 0.00119 2.07465 A17 2.09862 -0.00026 -0.00001 0.00044 0.00025 2.09887 A18 2.10940 -0.00024 0.00002 -0.00002 -0.00018 2.10922 A19 2.10935 -0.00014 -0.00000 -0.00124 -0.00117 2.10818 A20 2.14101 -0.00096 -0.00004 -0.00376 -0.00384 2.13716 A21 2.03274 0.00110 0.00004 0.00494 0.00495 2.03768 A22 2.06225 0.00052 0.00001 0.00173 0.00166 2.06391 A23 1.86981 -0.00014 -0.00012 0.00139 0.00127 1.87107 A24 1.89290 -0.00186 0.00006 -0.01280 -0.01278 1.88013 A25 1.85520 0.00009 -0.00009 0.00911 0.00901 1.86421 A26 2.01162 0.00094 0.00017 -0.00530 -0.00520 2.00642 A27 1.73717 0.00048 -0.00009 0.00907 0.00900 1.74618 A28 2.06015 -0.00137 -0.00003 -0.00189 -0.00193 2.05823 A29 2.12247 -0.00159 -0.00008 -0.00316 -0.00325 2.11922 A30 2.09897 0.00295 0.00010 0.00478 0.00488 2.10385 A31 1.96807 0.00021 0.00005 -0.00028 -0.00025 1.96782 A32 1.92350 0.00015 0.00000 0.00334 0.00335 1.92684 A33 1.86632 -0.00018 -0.00001 -0.00414 -0.00415 1.86218 A34 1.94957 -0.00031 -0.00002 0.00014 0.00013 1.94969 A35 1.92755 -0.00014 0.00002 -0.00281 -0.00280 1.92475 A36 1.82143 0.00027 -0.00006 0.00382 0.00377 1.82520 A37 1.94374 0.00041 -0.00000 0.00231 0.00229 1.94603 A38 1.92001 -0.00002 -0.00000 0.00031 0.00032 1.92033 A39 1.92309 -0.00028 0.00001 -0.00191 -0.00189 1.92120 A40 1.90912 -0.00020 0.00001 -0.00119 -0.00118 1.90795 A41 1.90256 -0.00002 -0.00001 0.00006 0.00005 1.90261 A42 1.86348 0.00009 -0.00001 0.00033 0.00031 1.86379 A43 1.98430 -0.00087 -0.00002 -0.00190 -0.00202 1.98228 A44 2.05289 -0.00042 -0.00004 -0.00158 -0.00172 2.05117 A45 2.24583 0.00131 0.00005 0.00395 0.00389 2.24972 D1 0.52398 -0.00025 0.00017 -0.00694 -0.00678 0.51720 D2 -2.66009 0.00014 0.00014 0.00039 0.00051 -2.65957 D3 2.69962 -0.00025 0.00014 -0.00780 -0.00766 2.69196 D4 -0.48444 0.00014 0.00011 -0.00047 -0.00037 -0.48481 D5 -1.58551 -0.00025 0.00019 -0.00884 -0.00865 -1.59416 D6 1.51361 0.00014 0.00016 -0.00151 -0.00136 1.51225 D7 -0.95485 0.00013 -0.00017 0.00729 0.00712 -0.94773 D8 1.16487 0.00014 -0.00016 0.00754 0.00738 1.17226 D9 -3.06837 0.00007 -0.00016 0.00698 0.00682 -3.06155 D10 -3.08929 -0.00003 -0.00016 0.00793 0.00777 -3.08152 D11 -0.96957 -0.00002 -0.00014 0.00818 0.00803 -0.96154 D12 1.08037 -0.00009 -0.00015 0.00762 0.00747 1.08784 D13 1.12177 0.00006 -0.00019 0.00937 0.00919 1.13095 D14 -3.04170 0.00007 -0.00017 0.00962 0.00945 -3.03225 D15 -0.99176 0.00001 -0.00018 0.00906 0.00888 -0.98287 D16 3.10852 -0.00018 0.00002 -0.00074 -0.00072 3.10779 D17 -0.01637 0.00000 0.00007 -0.00216 -0.00210 -0.01846 D18 0.00665 -0.00053 0.00005 -0.00754 -0.00750 -0.00086 D19 -3.11824 -0.00036 0.00010 -0.00897 -0.00888 -3.12711 D20 -3.11596 -0.00010 0.00001 -0.00931 -0.00931 -3.12527 D21 -0.01172 0.00054 0.00019 0.00832 0.00853 -0.00320 D22 0.00911 -0.00026 -0.00004 -0.00785 -0.00791 0.00120 D23 3.11334 0.00038 0.00014 0.00978 0.00993 3.12328 D24 -3.13873 0.00027 -0.00016 0.01617 0.01601 -3.12272 D25 -0.05776 0.00018 -0.00035 0.01131 0.01096 -0.04680 D26 0.02013 0.00045 -0.00011 0.01468 0.01457 0.03469 D27 3.10110 0.00036 -0.00030 0.00981 0.00952 3.11062 D28 0.01794 0.00006 0.00020 -0.00428 -0.00410 0.01384 D29 3.09731 0.00072 0.00023 0.02640 0.02662 3.12393 D30 -3.08454 -0.00064 -0.00000 -0.02284 -0.02283 -3.10737 D31 -0.00516 0.00002 0.00003 0.00784 0.00789 0.00273 D32 -0.07358 -0.00006 -0.00019 0.00845 0.00827 -0.06531 D33 3.08259 0.00012 -0.00014 0.01360 0.01346 3.09605 D34 3.13063 -0.00072 -0.00022 -0.02244 -0.02265 3.10797 D35 0.00362 -0.00054 -0.00017 -0.01729 -0.01747 -0.01385 D36 0.10142 0.00030 0.00004 -0.00125 -0.00120 0.10021 D37 -1.99069 -0.00006 0.00025 -0.01547 -0.01521 -2.00590 D38 2.43210 0.00024 0.00039 -0.02099 -0.02058 2.41151 D39 -3.05389 0.00010 0.00000 -0.00616 -0.00617 -3.06006 D40 1.13719 -0.00025 0.00021 -0.02038 -0.02017 1.11701 D41 -0.72321 0.00005 0.00034 -0.02590 -0.02555 -0.74876 D42 -0.07253 -0.00044 0.00011 -0.01039 -0.01030 -0.08283 D43 3.12883 -0.00019 0.00031 -0.00531 -0.00501 3.12382 D44 2.02715 -0.00021 -0.00012 -0.00024 -0.00034 2.02681 D45 -1.05467 0.00004 0.00008 0.00484 0.00495 -1.04972 D46 -2.35032 0.00087 -0.00021 0.01364 0.01344 -2.33688 D47 0.85105 0.00112 -0.00001 0.01872 0.01873 0.86977 D48 0.85896 -0.00057 -0.00122 0.02315 0.02187 0.88083 D49 -2.30072 0.00054 -0.00152 0.04780 0.04621 -2.25450 D50 -3.06743 -0.00079 -0.00096 0.00785 0.00693 -3.06050 D51 0.05608 0.00032 -0.00126 0.03249 0.03128 0.08736 D52 -1.09186 -0.00004 -0.00107 0.02178 0.02073 -1.07112 D53 2.03165 0.00107 -0.00136 0.04642 0.04508 2.07673 D54 -0.38237 -0.00007 0.00034 -0.00990 -0.00956 -0.39193 D55 -2.57405 0.00006 0.00032 -0.01248 -0.01216 -2.58621 D56 1.73952 -0.00023 0.00039 -0.01639 -0.01599 1.72353 D57 2.69727 -0.00031 0.00013 -0.01511 -0.01498 2.68229 D58 0.50559 -0.00018 0.00011 -0.01768 -0.01757 0.48802 D59 -1.46402 -0.00048 0.00018 -0.02159 -0.02141 -1.48543 D60 0.88255 0.00002 -0.00005 0.00096 0.00092 0.88346 D61 -1.24350 -0.00010 -0.00005 -0.00014 -0.00019 -1.24369 D62 3.00803 -0.00008 -0.00004 0.00010 0.00006 3.00809 D63 3.06006 0.00014 -0.00002 0.00530 0.00529 3.06534 D64 0.93401 0.00002 -0.00002 0.00420 0.00418 0.93819 D65 -1.09764 0.00004 -0.00001 0.00445 0.00443 -1.09321 D66 -1.20429 0.00020 -0.00009 0.00837 0.00828 -1.19601 D67 2.95285 0.00008 -0.00009 0.00726 0.00717 2.96002 D68 0.92120 0.00010 -0.00008 0.00751 0.00742 0.92862 Item Value Threshold Converged? Maximum Force 0.005672 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.084279 0.001800 NO RMS Displacement 0.013930 0.001200 NO Predicted change in Energy=-2.051959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073438 -0.047602 -0.089898 2 6 0 -0.194431 -0.130499 1.414850 3 6 0 1.107933 -0.067408 2.205750 4 6 0 1.014957 -0.100931 3.617030 5 6 0 2.138531 -0.030576 4.470268 6 6 0 3.381107 0.091838 3.915875 7 6 0 3.561265 0.067579 2.445641 8 6 0 2.339012 0.037373 1.582539 9 6 0 2.460848 0.034946 0.094763 10 6 0 1.254711 -0.624247 -0.600551 11 1 0 1.284531 -1.706864 -0.429435 12 1 0 1.339305 -0.472758 -1.679729 13 1 0 3.407585 -0.427177 -0.210565 14 1 0 2.553028 1.088882 -0.217342 15 1 0 4.146070 -0.837434 2.203055 16 7 0 4.627057 1.198339 2.067002 17 8 0 5.646276 1.143969 2.723386 18 8 0 4.325428 1.981949 1.194345 19 1 0 4.280107 0.192456 4.516967 20 1 0 2.008743 -0.044077 5.547354 21 1 0 0.008883 -0.166741 4.028058 22 8 0 -1.241373 -0.206696 2.021634 23 1 0 -0.940721 -0.547242 -0.529972 24 1 0 -0.154094 1.016820 -0.360170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511880 0.000000 3 C 2.581865 1.525010 0.000000 4 C 3.863776 2.512586 1.414737 0.000000 5 C 5.068355 3.845553 2.488279 1.412581 0.000000 6 C 5.291460 4.369099 2.849071 2.392725 1.366138 7 C 4.433204 3.899618 2.468726 2.807887 2.476474 8 C 2.936696 2.544531 1.383809 2.431338 2.895478 9 C 2.542346 2.969935 2.509407 3.809912 4.387850 10 C 1.535339 2.530937 2.864776 4.256681 5.181389 11 H 2.170832 2.841416 3.108569 4.361831 5.248462 12 H 2.168908 3.470722 3.913411 5.319691 6.217456 13 H 3.503735 3.962892 3.355058 4.525659 4.866004 14 H 2.864640 3.420449 3.049045 4.299270 4.837218 15 H 4.866797 4.467770 3.134202 3.513634 3.133925 16 N 5.319704 5.043596 3.742406 4.139801 3.671332 17 O 6.484562 6.119672 4.725668 4.878267 4.090895 18 O 5.011825 4.994015 3.946527 4.600762 4.423172 19 H 6.343043 5.454257 3.933439 3.399583 2.153664 20 H 6.009501 4.683912 3.460971 2.171864 1.084961 21 H 4.120502 2.621356 2.130396 1.088789 2.179333 22 O 2.418254 1.212468 2.360622 2.765411 4.177389 23 H 1.093382 2.124372 3.451289 4.606679 5.895010 24 H 1.101157 2.113922 3.058137 4.293503 5.448514 6 7 8 9 10 6 C 0.000000 7 C 1.481429 0.000000 8 C 2.556049 1.496583 0.000000 9 C 3.930777 2.595883 1.492758 0.000000 10 C 5.043059 3.883054 2.525734 1.540378 0.000000 11 H 5.149046 4.074093 2.863971 2.166197 1.096462 12 H 5.983185 4.716752 3.449933 2.159733 1.093037 13 H 4.159036 2.706258 2.138428 1.096856 2.196769 14 H 4.331662 3.025075 2.095482 1.103035 2.183412 15 H 2.093434 1.104488 2.101377 2.836532 4.033065 16 N 2.488989 1.599342 2.611072 3.152090 4.670159 17 O 2.767670 2.362843 3.669343 4.276276 5.784548 18 O 3.445430 2.411327 2.806763 2.911453 4.409446 19 H 1.086111 2.196069 3.521756 4.784391 6.000751 20 H 2.136253 3.470362 3.979381 5.471873 6.221085 21 H 3.383983 3.895943 3.384041 4.639356 4.815125 22 O 5.004457 4.829114 3.615458 4.180630 3.644261 23 H 6.233151 5.431405 3.944759 3.507123 2.197915 24 H 5.624748 4.751582 3.308929 2.830011 2.176147 11 12 13 14 15 11 H 0.000000 12 H 1.757627 0.000000 13 H 2.488546 2.537381 0.000000 14 H 3.077379 2.459760 1.740330 0.000000 15 H 3.984259 4.804886 2.557192 3.479482 0.000000 16 N 5.083786 5.257364 3.052331 3.087362 2.096242 17 O 6.090349 6.367984 4.011023 4.268384 2.539157 18 O 5.048867 4.816930 2.936000 2.435535 2.999764 19 H 6.086689 6.891289 4.847143 5.118600 2.536302 20 H 6.245907 7.270670 5.937773 5.900132 4.047458 21 H 4.885540 5.868774 5.439203 5.106142 4.571300 22 O 3.826021 4.520042 5.161796 4.592277 5.427272 23 H 2.511290 2.554605 4.361674 3.870519 5.781789 24 H 3.081053 2.488034 3.846175 2.711844 5.338519 16 17 18 19 20 16 N 0.000000 17 O 1.213508 0.000000 18 O 1.211014 2.187422 0.000000 19 H 2.671049 2.447188 3.774143 0.000000 20 H 4.529019 4.755827 5.331088 2.505342 0.000000 21 H 5.199684 5.932986 5.592796 4.314094 2.514507 22 O 6.034455 7.053826 6.038530 6.072293 4.797958 23 H 6.386821 7.538770 6.091174 7.299026 6.773950 24 H 5.365027 6.570295 4.838813 6.642904 6.379828 21 22 23 24 21 H 0.000000 22 O 2.364418 0.000000 23 H 4.671420 2.591728 0.000000 24 H 4.547959 2.890010 1.758949 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 -2.789039 -1.129326 -0.228692 2 6 0 -2.430506 0.339310 -0.247154 3 6 0 -0.966103 0.684433 0.001986 4 6 0 -0.600598 2.050053 -0.052503 5 6 0 0.722075 2.507249 0.139564 6 6 0 1.708648 1.592056 0.374995 7 6 0 1.390133 0.151663 0.510823 8 6 0 -0.016593 -0.290067 0.254391 9 6 0 -0.389040 -1.732143 0.354522 10 6 0 -1.875405 -1.940763 0.700881 11 1 0 -2.048811 -1.651341 1.744142 12 1 0 -2.112744 -3.005012 0.624882 13 1 0 0.269194 -2.248668 1.063763 14 1 0 -0.156531 -2.188050 -0.622604 15 1 0 1.632506 -0.140115 1.548134 16 7 0 2.510674 -0.671407 -0.279646 17 8 0 3.644304 -0.352846 0.013619 18 8 0 2.136460 -1.503558 -1.075916 19 1 0 2.750930 1.875176 0.489569 20 1 0 0.950024 3.565761 0.070764 21 1 0 -1.403807 2.751094 -0.273539 22 8 0 -3.209985 1.238962 -0.477626 23 1 0 -3.844429 -1.219510 0.042422 24 1 0 -2.698706 -1.494740 -1.263515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1872520 0.5499302 0.4041650 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 880.4393613699 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= 5.10D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 -0.002287 -0.000067 0.002984 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) = -667.102849724 A.U. after 14 cycles NFock= 14 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 -0.000035620 -0.000364038 0.000490967 2 6 0.000550101 0.001103897 0.000367118 3 6 -0.002575351 -0.000684377 0.002985370 4 6 -0.000645746 0.000844183 -0.004290030 5 6 0.002351530 -0.000030003 0.000308155 6 6 -0.001422308 -0.000222494 0.000626441 7 6 -0.001037729 -0.000800111 -0.000971442 8 6 0.002958365 0.000027285 -0.000014016 9 6 -0.000561252 -0.000327614 -0.000494711 10 6 0.000142740 0.000230448 0.000391034 11 1 -0.000026939 -0.000142343 0.000002377 12 1 0.000105718 0.000026037 -0.000097198 13 1 -0.000091740 0.000075496 0.000001719 14 1 -0.000311878 0.000262054 0.000047042 15 1 0.000061084 -0.000325507 0.000179699 16 7 0.001854113 0.000558723 0.002137930 17 8 -0.001194853 0.000104115 -0.001581073 18 8 -0.000029728 0.000102040 -0.000383054 19 1 -0.000236303 0.000169309 0.000236994 20 1 -0.000254511 0.000019144 0.000007599 21 1 0.000108479 -0.000200954 0.000443141 22 8 0.000302790 -0.000471960 -0.000164845 23 1 0.000003933 -0.000059360 -0.000207126 24 1 -0.000014896 0.000106029 -0.000022091 ------------------------------------------------------------------- Cartesian Forces: Max 0.004290030 RMS 0.000997312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003110264 RMS 0.000440366 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 16 17 DE= -2.38D-04 DEPred=-2.05D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.5624D+00 3.7130D-01 Trust test= 1.16D+00 RLast= 1.24D-01 DXMaxT set to 9.29D-01 ITU= 1 1 -1 -1 0 1 1 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00051 0.00425 0.00683 0.00720 0.01331 Eigenvalues --- 0.01420 0.01522 0.01784 0.02155 0.02354 Eigenvalues --- 0.02660 0.02911 0.03276 0.03430 0.03649 Eigenvalues --- 0.04358 0.05036 0.05558 0.05756 0.05977 Eigenvalues --- 0.07058 0.07634 0.08057 0.08180 0.09480 Eigenvalues --- 0.09556 0.10777 0.12312 0.15086 0.15792 Eigenvalues --- 0.16084 0.18961 0.19483 0.20288 0.20613 Eigenvalues --- 0.21577 0.22218 0.23719 0.24446 0.24901 Eigenvalues --- 0.25121 0.27337 0.28728 0.28850 0.29530 Eigenvalues --- 0.30584 0.31786 0.31864 0.31881 0.31953 Eigenvalues --- 0.31986 0.32017 0.32135 0.33279 0.33326 Eigenvalues --- 0.33760 0.35423 0.40945 0.46053 0.51289 Eigenvalues --- 0.51994 0.53812 0.61079 0.90484 0.98636 Eigenvalues --- 0.99863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 RFO step: Lambda=-1.54363533D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.39418 -1.39418 Iteration 1 RMS(Cart)= 0.03298476 RMS(Int)= 0.00179238 Iteration 2 RMS(Cart)= 0.00187789 RMS(Int)= 0.00004812 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00004796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85704 -0.00038 -0.00232 0.00163 -0.00068 2.85636 R2 2.90137 -0.00009 -0.00064 0.00059 -0.00005 2.90132 R3 2.06619 0.00011 0.00033 0.00002 0.00035 2.06654 R4 2.08089 0.00011 0.00176 -0.00142 0.00034 2.08122 R5 2.88185 -0.00092 -0.00368 0.00254 -0.00114 2.88071 R6 2.29123 -0.00031 0.00035 -0.00078 -0.00043 2.29081 R7 2.67346 -0.00311 -0.00503 -0.00030 -0.00535 2.66812 R8 2.61502 0.00171 0.00289 -0.00051 0.00233 2.61735 R9 2.66939 0.00098 0.00199 -0.00035 0.00167 2.67106 R10 2.05751 0.00008 0.00063 -0.00038 0.00025 2.05776 R11 2.58163 -0.00148 -0.01194 0.01142 -0.00048 2.58114 R12 2.05028 0.00004 0.00039 0.00002 0.00041 2.05069 R13 2.79950 0.00046 0.00035 0.00054 0.00090 2.80040 R14 2.05245 -0.00005 -0.00072 0.00197 0.00125 2.05370 R15 2.82813 -0.00059 0.00315 -0.00734 -0.00422 2.82392 R16 2.08718 0.00026 0.00258 -0.00208 0.00050 2.08768 R17 3.02232 0.00092 -0.01136 0.00696 -0.00441 3.01791 R18 2.82090 0.00019 0.00310 -0.00318 -0.00009 2.82082 R19 2.91089 -0.00038 0.00087 -0.00290 -0.00203 2.90887 R20 2.07276 -0.00011 -0.00489 0.00525 0.00036 2.07311 R21 2.08443 0.00021 0.00160 -0.00100 0.00059 2.08503 R22 2.07201 0.00014 0.00075 -0.00028 0.00046 2.07248 R23 2.06554 0.00011 0.00039 -0.00012 0.00027 2.06581 R24 2.29320 -0.00186 0.00101 -0.00404 -0.00303 2.29017 R25 2.28849 0.00035 0.00280 -0.00264 0.00016 2.28865 A1 1.96023 0.00010 0.00209 -0.00091 0.00117 1.96140 A2 1.88815 0.00013 -0.00103 0.00209 0.00107 1.88922 A3 1.86651 -0.00009 0.00087 -0.00108 -0.00021 1.86630 A4 1.96132 -0.00016 -0.00149 -0.00017 -0.00165 1.95967 A5 1.92280 -0.00001 0.00063 -0.00069 -0.00007 1.92273 A6 1.85963 0.00002 -0.00114 0.00084 -0.00030 1.85933 A7 2.03260 0.00012 0.00179 -0.00095 0.00079 2.03339 A8 2.17808 -0.00005 -0.00200 0.00164 -0.00038 2.17771 A9 2.07199 -0.00007 0.00054 -0.00069 -0.00016 2.07182 A10 2.04907 -0.00018 -0.00046 0.00074 0.00030 2.04937 A11 2.12859 0.00024 0.00379 -0.00311 0.00065 2.12924 A12 2.10542 -0.00007 -0.00329 0.00230 -0.00100 2.10442 A13 2.15208 0.00032 0.00356 -0.00256 0.00096 2.15305 A14 2.02500 0.00030 0.00144 0.00124 0.00259 2.02759 A15 2.10594 -0.00062 -0.00438 0.00103 -0.00344 2.10249 A16 2.07465 0.00010 0.00167 -0.00175 -0.00017 2.07448 A17 2.09887 -0.00031 0.00035 -0.00131 -0.00120 2.09768 A18 2.10922 0.00021 -0.00025 0.00193 0.00144 2.11066 A19 2.10818 0.00003 -0.00164 0.00029 -0.00126 2.10692 A20 2.13716 -0.00034 -0.00536 0.00542 0.00000 2.13717 A21 2.03768 0.00032 0.00689 -0.00563 0.00121 2.03889 A22 2.06391 -0.00027 0.00231 -0.00197 0.00020 2.06411 A23 1.87107 0.00001 0.00177 -0.00624 -0.00446 1.86662 A24 1.88013 0.00013 -0.01781 0.01107 -0.00681 1.87332 A25 1.86421 0.00010 0.01256 -0.01294 -0.00041 1.86380 A26 2.00642 0.00000 -0.00726 0.01436 0.00699 2.01341 A27 1.74618 0.00008 0.01255 -0.00792 0.00465 1.75083 A28 2.05823 -0.00011 -0.00269 0.00332 0.00062 2.05885 A29 2.11922 -0.00076 -0.00453 0.00194 -0.00262 2.11660 A30 2.10385 0.00087 0.00681 -0.00472 0.00212 2.10597 A31 1.96782 0.00019 -0.00035 -0.00013 -0.00054 1.96728 A32 1.92684 -0.00006 0.00466 -0.00302 0.00166 1.92850 A33 1.86218 -0.00007 -0.00578 0.00234 -0.00344 1.85874 A34 1.94969 -0.00009 0.00018 0.00043 0.00062 1.95031 A35 1.92475 -0.00011 -0.00390 0.00322 -0.00069 1.92406 A36 1.82520 0.00013 0.00525 -0.00288 0.00238 1.82758 A37 1.94603 0.00016 0.00319 -0.00383 -0.00068 1.94535 A38 1.92033 -0.00000 0.00044 0.00049 0.00095 1.92128 A39 1.92120 -0.00005 -0.00264 0.00246 -0.00017 1.92103 A40 1.90795 -0.00003 -0.00164 0.00258 0.00095 1.90889 A41 1.90261 -0.00011 0.00007 -0.00097 -0.00088 1.90173 A42 1.86379 0.00002 0.00044 -0.00058 -0.00015 1.86364 A43 1.98228 0.00068 -0.00282 -0.00267 -0.00563 1.97665 A44 2.05117 -0.00036 -0.00240 0.00456 0.00201 2.05318 A45 2.24972 -0.00031 0.00543 -0.00169 0.00359 2.25331 D1 0.51720 -0.00014 -0.00945 0.00221 -0.00726 0.50994 D2 -2.65957 0.00014 0.00072 0.00199 0.00268 -2.65689 D3 2.69196 -0.00018 -0.01068 0.00288 -0.00779 2.68417 D4 -0.48481 0.00011 -0.00051 0.00267 0.00214 -0.48267 D5 -1.59416 -0.00014 -0.01206 0.00433 -0.00774 -1.60189 D6 1.51225 0.00015 -0.00190 0.00411 0.00220 1.51445 D7 -0.94773 0.00003 0.00993 -0.00693 0.00301 -0.94471 D8 1.17226 0.00010 0.01029 -0.00590 0.00440 1.17666 D9 -3.06155 0.00010 0.00951 -0.00484 0.00468 -3.05687 D10 -3.08152 -0.00010 0.01084 -0.00887 0.00197 -3.07955 D11 -0.96154 -0.00003 0.01120 -0.00784 0.00336 -0.95818 D12 1.08784 -0.00004 0.01041 -0.00678 0.00364 1.09148 D13 1.13095 -0.00002 0.01281 -0.00935 0.00345 1.13441 D14 -3.03225 0.00005 0.01317 -0.00832 0.00484 -3.02741 D15 -0.98287 0.00005 0.01239 -0.00726 0.00513 -0.97775 D16 3.10779 -0.00005 -0.00101 -0.00125 -0.00228 3.10552 D17 -0.01846 0.00001 -0.00293 0.00399 0.00104 -0.01742 D18 -0.00086 -0.00031 -0.01046 -0.00109 -0.01158 -0.01243 D19 -3.12711 -0.00025 -0.01238 0.00415 -0.00826 -3.13537 D20 -3.12527 -0.00004 -0.01299 0.00988 -0.00312 -3.12839 D21 -0.00320 0.00011 0.01189 -0.00695 0.00497 0.00177 D22 0.00120 -0.00010 -0.01102 0.00466 -0.00638 -0.00518 D23 3.12328 0.00005 0.01385 -0.01217 0.00171 3.12499 D24 -3.12272 0.00002 0.02232 -0.01397 0.00835 -3.11438 D25 -0.04680 0.00009 0.01528 -0.00483 0.01046 -0.03633 D26 0.03469 0.00008 0.02031 -0.00854 0.01176 0.04645 D27 3.11062 0.00015 0.01327 0.00059 0.01387 3.12449 D28 0.01384 0.00008 -0.00572 0.00581 0.00007 0.01391 D29 3.12393 0.00003 0.03712 -0.03469 0.00241 3.12634 D30 -3.10737 -0.00008 -0.03183 0.02339 -0.00841 -3.11578 D31 0.00273 -0.00013 0.01100 -0.01711 -0.00608 -0.00335 D32 -0.06531 -0.00004 0.01154 -0.01138 0.00018 -0.06513 D33 3.09605 -0.00011 0.01876 -0.01583 0.00293 3.09898 D34 3.10797 0.00002 -0.03158 0.02943 -0.00213 3.10584 D35 -0.01385 -0.00005 -0.02436 0.02498 0.00062 -0.01323 D36 0.10021 0.00001 -0.00168 0.00710 0.00543 0.10565 D37 -2.00590 0.00006 -0.02120 0.03061 0.00943 -1.99647 D38 2.41151 -0.00010 -0.02869 0.03758 0.00891 2.42042 D39 -3.06006 0.00008 -0.00860 0.01143 0.00282 -3.05724 D40 1.11701 0.00012 -0.02812 0.03493 0.00681 1.12383 D41 -0.74876 -0.00003 -0.03562 0.04191 0.00629 -0.74246 D42 -0.08283 -0.00002 -0.01436 0.00302 -0.01137 -0.09420 D43 3.12382 -0.00003 -0.00698 -0.00629 -0.01328 3.11054 D44 2.02681 -0.00011 -0.00047 -0.01698 -0.01744 2.00937 D45 -1.04972 -0.00011 0.00690 -0.02630 -0.01935 -1.06907 D46 -2.33688 0.00005 0.01873 -0.02734 -0.00860 -2.34548 D47 0.86977 0.00005 0.02611 -0.03665 -0.01051 0.85926 D48 0.88083 0.00049 0.03049 0.09130 0.12170 1.00252 D49 -2.25450 -0.00001 0.06443 0.06093 0.12527 -2.12923 D50 -3.06050 0.00023 0.00966 0.11200 0.12171 -2.93879 D51 0.08736 -0.00027 0.04361 0.08163 0.12528 0.21264 D52 -1.07112 0.00039 0.02890 0.09790 0.12684 -0.94428 D53 2.07673 -0.00010 0.06285 0.06753 0.13042 2.20714 D54 -0.39193 -0.00011 -0.01333 -0.00134 -0.01466 -0.40659 D55 -2.58621 -0.00009 -0.01695 0.00056 -0.01638 -2.60259 D56 1.72353 -0.00017 -0.02230 0.00415 -0.01814 1.70539 D57 2.68229 -0.00007 -0.02088 0.00834 -0.01255 2.66974 D58 0.48802 -0.00005 -0.02450 0.01024 -0.01427 0.47375 D59 -1.48543 -0.00014 -0.02985 0.01383 -0.01603 -1.50146 D60 0.88346 0.00009 0.00128 0.00658 0.00786 0.89133 D61 -1.24369 0.00000 -0.00027 0.00673 0.00647 -1.23722 D62 3.00809 0.00005 0.00008 0.00653 0.00662 3.01471 D63 3.06534 0.00009 0.00737 0.00279 0.01015 3.07550 D64 0.93819 0.00000 0.00583 0.00293 0.00876 0.94695 D65 -1.09321 0.00005 0.00618 0.00274 0.00891 -1.08430 D66 -1.19601 0.00012 0.01154 0.00149 0.01304 -1.18297 D67 2.96002 0.00004 0.01000 0.00164 0.01165 2.97166 D68 0.92862 0.00009 0.01035 0.00144 0.01180 0.94042 Item Value Threshold Converged? Maximum Force 0.003110 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.203700 0.001800 NO RMS Displacement 0.032985 0.001200 NO Predicted change in Energy=-8.468803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073581 -0.060106 -0.092024 2 6 0 -0.194749 -0.135388 1.412748 3 6 0 1.106097 -0.064981 2.204365 4 6 0 1.012137 -0.088488 3.612945 5 6 0 2.135044 -0.014260 4.468192 6 6 0 3.378472 0.102153 3.915049 7 6 0 3.559091 0.067538 2.444598 8 6 0 2.338992 0.040953 1.582195 9 6 0 2.458226 0.045500 0.094260 10 6 0 1.259960 -0.626360 -0.600165 11 1 0 1.299600 -1.708702 -0.427744 12 1 0 1.344585 -0.475451 -1.679567 13 1 0 3.410801 -0.401464 -0.216112 14 1 0 2.532381 1.103213 -0.210901 15 1 0 4.134096 -0.846699 2.212177 16 7 0 4.636475 1.185660 2.071114 17 8 0 5.697270 1.036175 2.637756 18 8 0 4.300963 2.051785 1.293927 19 1 0 4.277522 0.202679 4.517273 20 1 0 2.002179 -0.022464 5.545174 21 1 0 0.007035 -0.157503 4.026175 22 8 0 -1.241200 -0.220890 2.018687 23 1 0 -0.935115 -0.571058 -0.530856 24 1 0 -0.164961 1.002060 -0.368412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511519 0.000000 3 C 2.581679 1.524407 0.000000 4 C 3.860879 2.509908 1.411907 0.000000 5 C 5.067119 3.844262 2.487211 1.413463 0.000000 6 C 5.291468 4.368735 2.849221 2.393147 1.365882 7 C 4.432499 3.898360 2.468289 2.806484 2.475790 8 C 2.938321 2.545516 1.385043 2.429248 2.893721 9 C 2.540847 2.968065 2.508585 3.806609 4.386263 10 C 1.535311 2.531611 2.864299 4.254529 5.179642 11 H 2.171682 2.845314 3.109221 4.362900 5.247789 12 H 2.168870 3.470966 3.912836 5.317043 6.215503 13 H 3.503261 3.965347 3.359105 4.529152 4.870338 14 H 2.856305 3.406994 3.038498 4.284051 4.827063 15 H 4.861339 4.459143 3.127286 3.504806 3.127103 16 N 5.330640 5.051667 3.747723 4.139628 3.666463 17 O 6.477364 6.130995 4.741228 4.915927 4.140455 18 O 5.051493 5.000927 3.939132 4.557959 4.362993 19 H 6.344035 5.454684 3.934352 3.400784 2.153993 20 H 6.007345 4.681473 3.459158 2.172107 1.085177 21 H 4.120139 2.621298 2.129669 1.088922 2.178146 22 O 2.417496 1.212243 2.359786 2.763461 4.176338 23 H 1.093566 2.124982 3.450231 4.603884 5.892910 24 H 1.101335 2.113577 3.061593 4.292559 5.451209 6 7 8 9 10 6 C 0.000000 7 C 1.481907 0.000000 8 C 2.554696 1.494352 0.000000 9 C 3.930457 2.595472 1.492712 0.000000 10 C 5.040435 3.877896 2.524344 1.539307 0.000000 11 H 5.144002 4.063333 2.860329 2.166132 1.096707 12 H 5.980807 4.712495 3.448857 2.158252 1.093181 13 H 4.161870 2.705795 2.139723 1.097044 2.196405 14 H 4.329140 3.029592 2.093081 1.103349 2.182202 15 H 2.090709 1.104753 2.099334 2.844315 4.027217 16 N 2.481261 1.597011 2.613011 3.154788 4.671189 17 O 2.807259 2.355288 3.658239 4.235825 5.739153 18 O 3.394457 2.410738 2.824160 2.976586 4.473002 19 H 1.086771 2.197815 3.521184 4.785142 5.998430 20 H 2.137058 3.470684 3.977771 5.470380 6.219387 21 H 3.383246 3.894756 3.383850 4.637834 4.815877 22 O 5.004190 4.827772 3.616194 4.178533 3.643980 23 H 6.231076 5.427616 3.944530 3.505093 2.196865 24 H 5.631500 4.759719 3.316380 2.830228 2.176204 11 12 13 14 15 11 H 0.000000 12 H 1.757839 0.000000 13 H 2.492154 2.533067 0.000000 14 H 3.077927 2.461711 1.742327 0.000000 15 H 3.968198 4.802590 2.572542 3.498421 0.000000 16 N 5.075072 5.259605 3.041815 3.105093 2.098277 17 O 6.022553 6.314282 3.929288 4.258622 2.483917 18 O 5.110147 4.895790 3.015135 2.508422 3.045035 19 H 6.080673 6.889326 4.849858 5.119776 2.536776 20 H 6.246019 7.268735 5.943086 5.889029 4.041448 21 H 4.890228 5.869039 5.444459 5.091128 4.560506 22 O 3.828090 4.519753 5.164112 4.578670 5.415061 23 H 2.509744 2.554546 4.360598 3.863817 5.770364 24 H 3.081670 2.486140 3.844366 2.703830 5.344085 16 17 18 19 20 16 N 0.000000 17 O 1.211905 0.000000 18 O 1.211099 2.187924 0.000000 19 H 2.660600 2.498597 3.716141 0.000000 20 H 4.524176 4.819491 5.259279 2.506882 0.000000 21 H 5.201736 5.977570 5.548328 4.313696 2.511214 22 O 6.043856 7.078547 6.033730 6.072779 4.795310 23 H 6.395226 7.524083 6.133975 7.297524 6.771026 24 H 5.388765 6.588169 4.879526 6.651661 6.380960 21 22 23 24 21 H 0.000000 22 O 2.364766 0.000000 23 H 4.671745 2.591616 0.000000 24 H 4.548248 2.890007 1.759041 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 -2.789620 -1.141195 -0.216440 2 6 0 -2.436080 0.328263 -0.236248 3 6 0 -0.971916 0.678983 0.002571 4 6 0 -0.612108 2.043008 -0.056205 5 6 0 0.710039 2.506825 0.130015 6 6 0 1.701193 1.596582 0.363902 7 6 0 1.387467 0.155038 0.503815 8 6 0 -0.015012 -0.292162 0.246616 9 6 0 -0.381505 -1.736575 0.333473 10 6 0 -1.861298 -1.953525 0.697627 11 1 0 -2.023259 -1.671694 1.745055 12 1 0 -2.094296 -3.018597 0.617756 13 1 0 0.288524 -2.261933 1.025257 14 1 0 -0.163430 -2.175166 -0.655193 15 1 0 1.626466 -0.127014 1.544875 16 7 0 2.518543 -0.656225 -0.279103 17 8 0 3.638746 -0.419933 0.118421 18 8 0 2.164422 -1.395614 -1.170542 19 1 0 2.742939 1.884879 0.476694 20 1 0 0.931425 3.566854 0.059761 21 1 0 -1.418277 2.743685 -0.268091 22 8 0 -3.222284 1.225695 -0.450793 23 1 0 -3.840726 -1.236609 0.069845 24 1 0 -2.713203 -1.503473 -1.253673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1913839 0.5470842 0.4047231 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 880.2918738328 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= 5.02D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 -0.004243 0.000164 -0.002038 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.102803697 A.U. after 14 cycles NFock= 14 Conv=0.89D-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 -0.000191017 -0.000042313 0.000060769 2 6 0.000609784 -0.000077878 0.000096408 3 6 -0.001492882 0.000205092 0.001068765 4 6 -0.000304181 -0.000186052 -0.001647531 5 6 0.001871773 0.000288922 0.000319946 6 6 -0.001166087 -0.000124771 0.000823155 7 6 -0.000398715 -0.001023526 -0.000154547 8 6 0.001117530 0.000326810 -0.000139798 9 6 0.000699114 0.000020323 0.000182998 10 6 -0.000083262 0.000246040 -0.000054061 11 1 0.000012637 0.000061438 0.000057774 12 1 0.000009565 -0.000027946 -0.000041134 13 1 -0.000108285 0.000081328 0.000091225 14 1 -0.000080205 0.000477866 -0.000077559 15 1 -0.000124682 0.000070632 -0.000107329 16 7 0.000221512 -0.001735814 0.000108081 17 8 0.001036447 0.001206992 0.000377940 18 8 -0.001135507 0.000241073 -0.001014244 19 1 -0.000375366 -0.000163339 0.000031088 20 1 -0.000154747 0.000111102 -0.000133703 21 1 0.000075839 0.000109000 0.000181152 22 8 -0.000074035 -0.000101346 0.000046496 23 1 -0.000002209 0.000037951 0.000004260 24 1 0.000036978 -0.000001585 -0.000080151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871773 RMS 0.000581644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002568973 RMS 0.000505249 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 16 17 18 DE= 4.60D-05 DEPred=-8.47D-05 R=-5.43D-01 Trust test=-5.43D-01 RLast= 3.15D-01 DXMaxT set to 4.65D-01 ITU= -1 1 1 -1 -1 0 1 1 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00242 0.00337 0.00616 0.00693 0.01140 Eigenvalues --- 0.01376 0.01444 0.01799 0.02203 0.02226 Eigenvalues --- 0.02605 0.02869 0.03119 0.03438 0.03616 Eigenvalues --- 0.04359 0.05029 0.05537 0.05674 0.05978 Eigenvalues --- 0.07091 0.07517 0.08050 0.08174 0.09462 Eigenvalues --- 0.09550 0.10633 0.12313 0.13871 0.15348 Eigenvalues --- 0.16085 0.18248 0.19188 0.20082 0.20967 Eigenvalues --- 0.21252 0.22051 0.23756 0.23915 0.24805 Eigenvalues --- 0.25123 0.27704 0.28652 0.28825 0.29321 Eigenvalues --- 0.30582 0.31593 0.31865 0.31881 0.31915 Eigenvalues --- 0.31954 0.32014 0.32034 0.33276 0.33343 Eigenvalues --- 0.34279 0.37305 0.41009 0.46137 0.48599 Eigenvalues --- 0.51325 0.53929 0.61388 0.90705 0.98517 Eigenvalues --- 0.99794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 RFO step: Lambda=-4.38475465D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48956 0.25999 0.25045 Iteration 1 RMS(Cart)= 0.03587336 RMS(Int)= 0.00129830 Iteration 2 RMS(Cart)= 0.00147987 RMS(Int)= 0.00016521 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00016520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85636 0.00012 0.00076 -0.00616 -0.00538 2.85098 R2 2.90132 0.00010 0.00014 -0.00190 -0.00173 2.89959 R3 2.06654 -0.00002 -0.00024 0.00113 0.00090 2.06744 R4 2.08122 0.00002 -0.00049 0.00337 0.00288 2.08410 R5 2.88071 -0.00045 0.00124 -0.00815 -0.00689 2.87382 R6 2.29081 0.00009 0.00015 -0.00020 -0.00005 2.29076 R7 2.66812 -0.00090 0.00363 -0.02514 -0.02164 2.64648 R8 2.61735 0.00062 -0.00171 0.01526 0.01352 2.63087 R9 2.67106 0.00085 -0.00121 0.01113 0.00981 2.68087 R10 2.05776 -0.00001 -0.00024 0.00146 0.00122 2.05899 R11 2.58114 -0.00120 0.00239 -0.02532 -0.02290 2.55824 R12 2.05069 -0.00011 -0.00028 0.00068 0.00040 2.05109 R13 2.80040 0.00050 -0.00052 0.00788 0.00749 2.80789 R14 2.05370 -0.00031 -0.00051 -0.00115 -0.00165 2.05204 R15 2.82392 -0.00090 0.00159 -0.00252 -0.00084 2.82308 R16 2.08768 -0.00010 -0.00072 0.00336 0.00264 2.09032 R17 3.01791 0.00000 0.00429 -0.00665 -0.00236 3.01556 R18 2.82082 -0.00023 -0.00051 0.00440 0.00387 2.82468 R19 2.90887 0.00006 0.00088 -0.00332 -0.00249 2.90638 R20 2.07311 -0.00015 0.00070 -0.00820 -0.00750 2.06561 R21 2.08503 0.00047 -0.00059 0.00539 0.00480 2.08983 R22 2.07248 -0.00005 -0.00037 0.00205 0.00168 2.07416 R23 2.06581 0.00004 -0.00021 0.00135 0.00115 2.06696 R24 2.29017 0.00094 0.00136 -0.00405 -0.00268 2.28748 R25 2.28865 0.00114 -0.00059 0.00638 0.00579 2.29444 A1 1.96140 0.00002 -0.00097 0.00359 0.00266 1.96406 A2 1.88922 -0.00002 -0.00036 0.00303 0.00269 1.89190 A3 1.86630 0.00006 -0.00005 0.00155 0.00146 1.86776 A4 1.95967 0.00003 0.00111 -0.00499 -0.00387 1.95580 A5 1.92273 -0.00008 -0.00008 -0.00047 -0.00059 1.92214 A6 1.85933 -0.00001 0.00036 -0.00270 -0.00234 1.85699 A7 2.03339 0.00005 -0.00073 0.00496 0.00394 2.03733 A8 2.17771 -0.00002 0.00055 -0.00332 -0.00301 2.17470 A9 2.07182 -0.00003 -0.00001 -0.00056 -0.00081 2.07101 A10 2.04937 0.00047 -0.00007 -0.00128 -0.00132 2.04805 A11 2.12924 -0.00013 -0.00101 0.00887 0.00778 2.13702 A12 2.10442 -0.00034 0.00110 -0.00765 -0.00649 2.09793 A13 2.15305 0.00017 -0.00113 0.00807 0.00675 2.15980 A14 2.02759 0.00012 -0.00158 0.00959 0.00790 2.03549 A15 2.10249 -0.00029 0.00254 -0.01725 -0.01481 2.08768 A16 2.07448 0.00000 -0.00021 0.00172 0.00146 2.07594 A17 2.09768 -0.00017 0.00055 -0.00622 -0.00588 2.09179 A18 2.11066 0.00016 -0.00069 0.00567 0.00477 2.11543 A19 2.10692 -0.00007 0.00094 -0.00105 0.00024 2.10716 A20 2.13717 -0.00020 0.00096 -0.01521 -0.01442 2.12274 A21 2.03889 0.00028 -0.00186 0.01628 0.01425 2.05314 A22 2.06411 0.00007 -0.00052 -0.00063 -0.00178 2.06234 A23 1.86662 -0.00016 0.00196 0.00642 0.00834 1.87496 A24 1.87332 0.00175 0.00668 -0.02250 -0.01668 1.85664 A25 1.86380 0.00050 -0.00205 0.02677 0.02487 1.88867 A26 2.01341 -0.00234 -0.00227 -0.02952 -0.03220 1.98121 A27 1.75083 0.00031 -0.00463 0.02949 0.02531 1.77614 A28 2.05885 0.00015 0.00017 -0.00057 -0.00017 2.05867 A29 2.11660 0.00023 0.00215 -0.01672 -0.01484 2.10176 A30 2.10597 -0.00037 -0.00230 0.01831 0.01589 2.12186 A31 1.96728 -0.00022 0.00034 -0.00192 -0.00179 1.96549 A32 1.92850 0.00007 -0.00169 0.00978 0.00810 1.93660 A33 1.85874 0.00001 0.00279 -0.01245 -0.00962 1.84912 A34 1.95031 0.00014 -0.00035 0.00257 0.00235 1.95266 A35 1.92406 -0.00000 0.00105 -0.01026 -0.00931 1.91475 A36 1.82758 0.00001 -0.00216 0.01232 0.01018 1.83775 A37 1.94535 0.00014 -0.00023 0.00559 0.00514 1.95049 A38 1.92128 -0.00007 -0.00056 0.00261 0.00215 1.92343 A39 1.92103 0.00000 0.00056 -0.00339 -0.00281 1.91823 A40 1.90889 -0.00008 -0.00019 -0.00147 -0.00163 1.90726 A41 1.90173 -0.00002 0.00043 -0.00378 -0.00325 1.89848 A42 1.86364 0.00003 0.00000 0.00014 0.00010 1.86374 A43 1.97665 0.00257 0.00338 0.01181 0.01515 1.99179 A44 2.05318 -0.00243 -0.00059 -0.01580 -0.01644 2.03673 A45 2.25331 -0.00014 -0.00281 0.00368 0.00082 2.25413 D1 0.50994 -0.00002 0.00540 -0.03077 -0.02542 0.48452 D2 -2.65689 -0.00004 -0.00150 0.02014 0.01858 -2.63831 D3 2.68417 0.00001 0.00590 -0.03250 -0.02660 2.65757 D4 -0.48267 -0.00000 -0.00100 0.01842 0.01741 -0.46526 D5 -1.60189 0.00003 0.00612 -0.03338 -0.02728 -1.62917 D6 1.51445 0.00001 -0.00078 0.01753 0.01673 1.53118 D7 -0.94471 0.00003 -0.00332 0.02043 0.01715 -0.92756 D8 1.17666 -0.00002 -0.00410 0.02410 0.02004 1.19670 D9 -3.05687 -0.00003 -0.00410 0.02380 0.01977 -3.03710 D10 -3.07955 0.00003 -0.00295 0.01749 0.01454 -3.06501 D11 -0.95818 -0.00003 -0.00372 0.02117 0.01743 -0.94075 D12 1.09148 -0.00004 -0.00373 0.02086 0.01715 1.10863 D13 1.13441 0.00007 -0.00406 0.02440 0.02033 1.15474 D14 -3.02741 0.00001 -0.00484 0.02807 0.02322 -3.00418 D15 -0.97775 0.00000 -0.00484 0.02776 0.02295 -0.95480 D16 3.10552 -0.00010 0.00134 -0.00674 -0.00534 3.10018 D17 -0.01742 -0.00014 -0.00001 -0.00301 -0.00307 -0.02049 D18 -0.01243 -0.00008 0.00779 -0.05437 -0.04658 -0.05902 D19 -3.13537 -0.00013 0.00644 -0.05065 -0.04431 3.10351 D20 -3.12839 0.00015 0.00393 -0.02130 -0.01756 3.13723 D21 0.00177 -0.00006 -0.00467 0.02111 0.01649 0.01827 D22 -0.00518 0.00020 0.00524 -0.02479 -0.01962 -0.02480 D23 3.12499 -0.00001 -0.00336 0.01762 0.01443 3.13942 D24 -3.11438 0.00003 -0.00827 0.02908 0.02097 -3.09340 D25 -0.03633 0.00018 -0.00808 0.04796 0.03978 0.00345 D26 0.04645 -0.00002 -0.00965 0.03285 0.02325 0.06970 D27 3.12449 0.00013 -0.00947 0.05173 0.04206 -3.11663 D28 0.01391 -0.00005 0.00099 -0.00218 -0.00116 0.01275 D29 3.12634 -0.00027 -0.00790 0.04313 0.03512 -3.12173 D30 -3.11578 0.00017 0.01001 -0.04652 -0.03632 3.13108 D31 -0.00335 -0.00005 0.00113 -0.00121 -0.00005 -0.00340 D32 -0.06513 -0.00023 -0.00216 0.01863 0.01651 -0.04862 D33 3.09898 -0.00033 -0.00487 0.01740 0.01256 3.11154 D34 3.10584 -0.00000 0.00676 -0.02682 -0.02009 3.08576 D35 -0.01323 -0.00010 0.00406 -0.02805 -0.02404 -0.03726 D36 0.10565 0.00040 -0.00247 -0.00942 -0.01190 0.09374 D37 -1.99647 -0.00017 -0.00101 -0.04943 -0.05058 -2.04705 D38 2.42042 -0.00117 0.00061 -0.07603 -0.07555 2.34488 D39 -3.05724 0.00049 0.00011 -0.00864 -0.00846 -3.06570 D40 1.12383 -0.00009 0.00157 -0.04865 -0.04713 1.07670 D41 -0.74246 -0.00109 0.00319 -0.07525 -0.07210 -0.81457 D42 -0.09420 -0.00026 0.00838 -0.01657 -0.00824 -0.10244 D43 3.11054 -0.00043 0.00803 -0.03399 -0.02609 3.08445 D44 2.00937 -0.00003 0.00898 0.01293 0.02206 2.03143 D45 -1.06907 -0.00020 0.00864 -0.00450 0.00420 -1.06487 D46 -2.34548 -0.00051 0.00102 0.05056 0.05136 -2.29411 D47 0.85926 -0.00068 0.00068 0.03313 0.03351 0.89277 D48 1.00252 -0.00017 -0.06760 -0.01072 -0.07873 0.92379 D49 -2.12923 0.00008 -0.07552 0.01895 -0.05698 -2.18622 D50 -2.93879 -0.00048 -0.06386 -0.05976 -0.12314 -3.06193 D51 0.21264 -0.00023 -0.07178 -0.03009 -0.10140 0.11124 D52 -0.94428 -0.00067 -0.06994 -0.02259 -0.09259 -1.03688 D53 2.20714 -0.00042 -0.07786 0.00708 -0.07085 2.13630 D54 -0.40659 -0.00003 0.00988 -0.05421 -0.04417 -0.45077 D55 -2.60259 -0.00010 0.01140 -0.06384 -0.05233 -2.65492 D56 1.70539 -0.00015 0.01326 -0.07635 -0.06298 1.64241 D57 2.66974 0.00015 0.01016 -0.03556 -0.02531 2.64443 D58 0.47375 0.00008 0.01168 -0.04518 -0.03347 0.44028 D59 -1.50146 0.00003 0.01354 -0.05770 -0.04412 -1.54558 D60 0.89133 -0.00011 -0.00424 0.02254 0.01839 0.90971 D61 -1.23722 -0.00006 -0.00326 0.01657 0.01338 -1.22384 D62 3.01471 -0.00004 -0.00339 0.01936 0.01598 3.03070 D63 3.07550 -0.00008 -0.00651 0.03615 0.02970 3.10520 D64 0.94695 -0.00002 -0.00552 0.03018 0.02470 0.97165 D65 -1.08430 -0.00000 -0.00566 0.03297 0.02730 -1.05700 D66 -1.18297 0.00001 -0.00873 0.04653 0.03786 -1.14511 D67 2.97166 0.00007 -0.00774 0.04056 0.03285 3.00452 D68 0.94042 0.00009 -0.00788 0.04334 0.03546 0.97587 Item Value Threshold Converged? Maximum Force 0.002569 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.174874 0.001800 NO RMS Displacement 0.036001 0.001200 NO Predicted change in Energy=-2.250050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075467 -0.064958 -0.089195 2 6 0 -0.186049 -0.115741 1.414563 3 6 0 1.115372 -0.051378 2.198699 4 6 0 1.024779 -0.046116 3.596212 5 6 0 2.149938 0.005621 4.458725 6 6 0 3.388772 0.068117 3.916459 7 6 0 3.576031 0.020571 2.443203 8 6 0 2.358759 0.025535 1.577183 9 6 0 2.459216 0.052408 0.086046 10 6 0 1.259605 -0.622873 -0.599771 11 1 0 1.307607 -1.706159 -0.429746 12 1 0 1.338979 -0.468834 -1.679744 13 1 0 3.410406 -0.368919 -0.249411 14 1 0 2.497521 1.120857 -0.196690 15 1 0 4.160558 -0.889807 2.212758 16 7 0 4.617341 1.175326 2.084488 17 8 0 5.646219 1.128715 2.720499 18 8 0 4.266436 1.987140 1.252610 19 1 0 4.278392 0.137074 4.535320 20 1 0 2.007230 -0.012040 5.534549 21 1 0 0.023175 -0.106564 4.020826 22 8 0 -1.227981 -0.221767 2.024977 23 1 0 -0.932302 -0.594261 -0.516507 24 1 0 -0.183220 0.991955 -0.385200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508674 0.000000 3 C 2.579291 1.520759 0.000000 4 C 3.846183 2.496106 1.400456 0.000000 5 C 5.063693 3.839074 2.486221 1.418657 0.000000 6 C 5.297539 4.367222 2.851898 2.388319 1.353761 7 C 4.444524 3.902554 2.473823 2.800493 2.469068 8 C 2.951349 2.553910 1.392196 2.420974 2.889168 9 C 2.543443 2.964905 2.505991 3.793228 4.383853 10 C 1.534398 2.530739 2.859867 4.241941 5.174561 11 H 2.173111 2.856907 3.111909 4.363952 5.247558 12 H 2.166476 3.467726 3.907248 5.302181 6.209957 13 H 3.502767 3.970819 3.370646 4.536985 4.888314 14 H 2.835133 3.365541 3.003724 4.232836 4.799736 15 H 4.891142 4.486567 3.158531 3.529712 3.144639 16 N 5.318426 5.018786 3.712362 4.084572 3.618465 17 O 6.485131 6.104875 4.710994 4.848176 4.062851 18 O 4.986349 4.926760 3.870381 4.487198 4.322634 19 H 6.354766 5.452914 3.937005 3.391383 2.133885 20 H 5.997242 4.668565 3.453238 2.173365 1.085391 21 H 4.111415 2.614663 2.125108 1.089569 2.174273 22 O 2.413007 1.212216 2.355953 2.752192 4.169553 23 H 1.094040 2.124831 3.443840 4.587493 5.883281 24 H 1.102858 2.113326 3.074316 4.288181 5.466269 6 7 8 9 10 6 C 0.000000 7 C 1.485869 0.000000 8 C 2.556355 1.493910 0.000000 9 C 3.941622 2.608540 1.494758 0.000000 10 C 5.040550 3.878084 2.523430 1.537991 0.000000 11 H 5.135056 4.047367 2.851570 2.164441 1.097598 12 H 5.983933 4.716207 3.448467 2.155142 1.093787 13 H 4.188787 2.725675 2.144295 1.093074 2.193898 14 H 4.338270 3.056608 2.089404 1.105888 2.176121 15 H 2.101396 1.106148 2.118557 2.881881 4.049332 16 N 2.468078 1.595764 2.584679 3.148368 4.659738 17 O 2.766090 2.364436 3.651242 4.272677 5.773615 18 O 3.398387 2.400327 2.755444 2.893113 4.391414 19 H 1.085895 2.209941 3.528174 4.807558 6.004977 20 H 2.129155 3.466788 3.973126 5.467598 6.209825 21 H 3.371743 3.889452 3.382868 4.630557 4.810950 22 O 4.997614 4.828268 3.623035 4.174930 3.638444 23 H 6.225882 5.427980 3.949528 3.504803 2.193675 24 H 5.667175 4.803688 3.353591 2.843816 2.176110 11 12 13 14 15 11 H 0.000000 12 H 1.759105 0.000000 13 H 2.498499 2.519255 0.000000 14 H 3.076074 2.463491 1.748019 0.000000 15 H 3.973485 4.825981 2.626086 3.551605 0.000000 16 N 5.057536 5.255508 3.047699 3.114543 2.118933 17 O 6.064990 6.361338 4.007759 4.292360 2.557229 18 O 5.022495 4.816692 2.922306 2.445400 3.034785 19 H 6.072475 6.901760 4.889078 5.150850 2.542177 20 H 6.239577 7.259562 5.962420 5.862674 4.054823 21 H 4.900618 5.861661 5.456838 5.041467 4.582632 22 O 3.828615 4.513899 5.168088 4.540684 5.433036 23 H 2.502207 2.554911 4.356746 3.848064 5.785625 24 H 3.082916 2.475245 3.845070 2.690451 5.399890 16 17 18 19 20 16 N 0.000000 17 O 1.210485 0.000000 18 O 1.214166 2.189839 0.000000 19 H 2.683176 2.479492 3.768166 0.000000 20 H 4.486138 4.739456 5.237913 2.485734 0.000000 21 H 5.147718 5.902151 5.481960 4.293127 2.497351 22 O 6.010258 7.040041 5.971972 6.062238 4.777830 23 H 6.379275 7.531520 6.067972 7.294323 6.752414 24 H 5.401700 6.606544 4.844817 6.696889 6.391361 21 22 23 24 21 H 0.000000 22 O 2.358405 0.000000 23 H 4.662421 2.585598 0.000000 24 H 4.545592 2.893717 1.759104 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 -2.809335 -1.093274 -0.214112 2 6 0 -2.416698 0.362934 -0.251426 3 6 0 -0.950487 0.682584 -0.004939 4 6 0 -0.562269 2.025648 -0.087059 5 6 0 0.766484 2.476184 0.122753 6 6 0 1.729372 1.567578 0.405511 7 6 0 1.394076 0.127928 0.556475 8 6 0 -0.006722 -0.303800 0.268127 9 6 0 -0.409923 -1.742011 0.325391 10 6 0 -1.892379 -1.926493 0.691047 11 1 0 -2.043584 -1.649080 1.742190 12 1 0 -2.147039 -2.986687 0.604404 13 1 0 0.247341 -2.306093 0.992195 14 1 0 -0.221285 -2.150893 -0.684669 15 1 0 1.638172 -0.161870 1.595704 16 7 0 2.492628 -0.679303 -0.272997 17 8 0 3.634500 -0.399524 0.015319 18 8 0 2.081776 -1.450824 -1.115703 19 1 0 2.765291 1.860992 0.546752 20 1 0 0.993693 3.535758 0.061499 21 1 0 -1.347719 2.748477 -0.305571 22 8 0 -3.187119 1.278905 -0.443565 23 1 0 -3.858112 -1.160440 0.089991 24 1 0 -2.761137 -1.467172 -1.250535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1992653 0.5522936 0.4077867 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 882.3964937115 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999971 0.000253 -0.001257 0.007504 Ang= 0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.102215178 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000458412 0.002291924 -0.001759086 2 6 -0.000228277 -0.004694766 -0.000702256 3 6 0.004449871 0.003181326 -0.005165830 4 6 -0.000573679 -0.003858521 0.008673398 5 6 -0.008788684 -0.001859505 0.002348542 6 6 0.005529773 -0.000879795 -0.001925987 7 6 0.001258867 0.000959348 0.001653622 8 6 -0.005369895 -0.001443812 -0.000453329 9 6 -0.000554147 0.002131557 0.002552215 10 6 -0.000141999 -0.001423088 -0.000822240 11 1 -0.000337359 0.000557775 -0.000125870 12 1 0.000093225 -0.000222070 0.000289484 13 1 0.001806395 -0.000277554 -0.000468174 14 1 0.000688918 -0.001412771 0.000065238 15 1 -0.000453472 0.001754380 -0.000855657 16 7 -0.002474021 0.002147720 -0.001596821 17 8 0.001751617 -0.000229451 -0.001076290 18 8 0.003180420 -0.000449750 0.000980442 19 1 0.001172071 -0.000174700 -0.001596179 20 1 -0.000123480 0.001505405 -0.000260073 21 1 -0.000071774 0.001502753 -0.000910332 22 8 -0.000703825 0.001458733 0.000594560 23 1 0.000029240 0.000230271 0.000545751 24 1 0.000318627 -0.000795408 0.000014874 ------------------------------------------------------------------- Cartesian Forces: Max 0.008788684 RMS 0.002365416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009107929 RMS 0.001345045 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 18 19 17 DE= 6.35D-04 DEPred=-2.25D-04 R=-2.82D+00 Trust test=-2.82D+00 RLast= 3.18D-01 DXMaxT set to 2.32D-01 ITU= -1 -1 1 1 -1 -1 0 1 1 1 1 -1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00470 0.00656 0.00708 0.01276 Eigenvalues --- 0.01418 0.01512 0.01718 0.02159 0.02351 Eigenvalues --- 0.02648 0.02966 0.03404 0.03436 0.04033 Eigenvalues --- 0.04347 0.05028 0.05597 0.05845 0.05988 Eigenvalues --- 0.06733 0.07282 0.08060 0.08234 0.09485 Eigenvalues --- 0.09519 0.10795 0.12301 0.15033 0.15331 Eigenvalues --- 0.16119 0.18932 0.19300 0.20069 0.20870 Eigenvalues --- 0.21184 0.22265 0.23746 0.24763 0.25062 Eigenvalues --- 0.25169 0.28044 0.28524 0.28815 0.29432 Eigenvalues --- 0.30586 0.30949 0.31854 0.31881 0.31932 Eigenvalues --- 0.31982 0.32017 0.32028 0.32813 0.33280 Eigenvalues --- 0.33411 0.35410 0.40371 0.45958 0.47516 Eigenvalues --- 0.51243 0.54975 0.60988 0.90745 0.98319 Eigenvalues --- 0.99874 RFO step: Lambda=-8.58603364D-05 EMin= 2.42584304D-03 Quartic linear search produced a step of -0.79389. Iteration 1 RMS(Cart)= 0.02462647 RMS(Int)= 0.00034135 Iteration 2 RMS(Cart)= 0.00053304 RMS(Int)= 0.00004541 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85098 0.00134 0.00481 0.00002 0.00480 2.85578 R2 2.89959 0.00028 0.00141 0.00001 0.00138 2.90097 R3 2.06744 -0.00035 -0.00099 0.00010 -0.00089 2.06655 R4 2.08410 -0.00080 -0.00255 -0.00020 -0.00275 2.08135 R5 2.87382 0.00160 0.00638 -0.00020 0.00617 2.87999 R6 2.29076 0.00078 0.00038 -0.00031 0.00007 2.29083 R7 2.64648 0.00635 0.02142 -0.00403 0.01741 2.66389 R8 2.63087 -0.00216 -0.01258 0.00256 -0.00997 2.62090 R9 2.68087 -0.00132 -0.00912 0.00218 -0.00694 2.67394 R10 2.05899 -0.00037 -0.00117 -0.00001 -0.00118 2.05781 R11 2.55824 0.00911 0.01857 0.00118 0.01973 2.57797 R12 2.05109 -0.00027 -0.00064 -0.00005 -0.00069 2.05040 R13 2.80789 0.00018 -0.00666 0.00135 -0.00533 2.80255 R14 2.05204 0.00004 0.00032 0.00048 0.00080 2.05284 R15 2.82308 0.00082 0.00401 -0.00357 0.00044 2.82352 R16 2.09032 -0.00150 -0.00249 -0.00057 -0.00306 2.08726 R17 3.01556 0.00305 0.00537 0.00343 0.00879 3.02435 R18 2.82468 -0.00149 -0.00300 -0.00094 -0.00391 2.82077 R19 2.90638 0.00094 0.00358 -0.00130 0.00229 2.90867 R20 2.06561 0.00182 0.00567 0.00113 0.00680 2.07241 R21 2.08983 -0.00136 -0.00428 0.00019 -0.00409 2.08573 R22 2.07416 -0.00059 -0.00170 0.00003 -0.00167 2.07249 R23 2.06696 -0.00031 -0.00113 0.00014 -0.00098 2.06597 R24 2.28748 0.00093 0.00454 -0.00238 0.00215 2.28964 R25 2.29444 -0.00189 -0.00473 0.00012 -0.00461 2.28983 A1 1.96406 -0.00050 -0.00304 -0.00031 -0.00338 1.96068 A2 1.89190 -0.00024 -0.00298 0.00099 -0.00199 1.88991 A3 1.86776 0.00044 -0.00099 0.00041 -0.00055 1.86721 A4 1.95580 0.00037 0.00438 -0.00050 0.00388 1.95968 A5 1.92214 -0.00000 0.00052 -0.00054 0.00001 1.92215 A6 1.85699 -0.00004 0.00210 0.00001 0.00211 1.85909 A7 2.03733 0.00020 -0.00376 0.00052 -0.00309 2.03424 A8 2.17470 0.00010 0.00269 0.00008 0.00284 2.17754 A9 2.07101 -0.00028 0.00077 -0.00064 0.00020 2.07122 A10 2.04805 0.00016 0.00081 0.00063 0.00134 2.04939 A11 2.13702 -0.00118 -0.00669 -0.00033 -0.00694 2.13008 A12 2.09793 0.00103 0.00595 -0.00033 0.00565 2.10358 A13 2.15980 -0.00155 -0.00613 0.00005 -0.00600 2.15380 A14 2.03549 -0.00007 -0.00833 0.00235 -0.00600 2.02949 A15 2.08768 0.00164 0.01449 -0.00234 0.01214 2.09982 A16 2.07594 -0.00068 -0.00102 -0.00046 -0.00151 2.07443 A17 2.09179 0.00025 0.00562 -0.00179 0.00377 2.09556 A18 2.11543 0.00043 -0.00493 0.00230 -0.00269 2.11273 A19 2.10716 0.00047 0.00081 -0.00000 0.00081 2.10797 A20 2.12274 0.00179 0.01145 0.00065 0.01209 2.13484 A21 2.05314 -0.00225 -0.01227 -0.00061 -0.01288 2.04026 A22 2.06234 -0.00102 0.00125 -0.00095 0.00038 2.06272 A23 1.87496 0.00065 -0.00308 -0.00056 -0.00369 1.87127 A24 1.85664 0.00098 0.01865 0.00189 0.02062 1.87726 A25 1.88867 -0.00061 -0.01942 -0.00116 -0.02061 1.86806 A26 1.98121 0.00140 0.02001 0.00108 0.02114 2.00235 A27 1.77614 -0.00153 -0.02379 -0.00032 -0.02413 1.75201 A28 2.05867 0.00183 -0.00035 0.00132 0.00099 2.05966 A29 2.10176 0.00165 0.01386 -0.00186 0.01216 2.11392 A30 2.12186 -0.00349 -0.01430 0.00069 -0.01370 2.10816 A31 1.96549 0.00009 0.00185 -0.00034 0.00171 1.96720 A32 1.93660 -0.00030 -0.00775 0.00076 -0.00703 1.92958 A33 1.84912 0.00016 0.01037 -0.00156 0.00877 1.85788 A34 1.95266 0.00029 -0.00236 0.00122 -0.00122 1.95144 A35 1.91475 0.00012 0.00794 -0.00071 0.00725 1.92200 A36 1.83775 -0.00039 -0.00997 0.00049 -0.00948 1.82827 A37 1.95049 -0.00068 -0.00354 -0.00127 -0.00470 1.94579 A38 1.92343 -0.00004 -0.00246 0.00029 -0.00222 1.92121 A39 1.91823 0.00034 0.00236 0.00076 0.00311 1.92134 A40 1.90726 0.00045 0.00054 0.00131 0.00184 1.90910 A41 1.89848 0.00012 0.00328 -0.00083 0.00240 1.90088 A42 1.86374 -0.00016 0.00004 -0.00023 -0.00017 1.86357 A43 1.99179 -0.00062 -0.00756 0.00118 -0.00642 1.98538 A44 2.03673 0.00339 0.01146 -0.00042 0.01099 2.04773 A45 2.25413 -0.00272 -0.00350 -0.00050 -0.00405 2.25008 D1 0.48452 0.00079 0.02595 -0.00121 0.02477 0.50929 D2 -2.63831 -0.00035 -0.01688 0.00178 -0.01506 -2.65337 D3 2.65757 0.00074 0.02730 -0.00133 0.02597 2.68354 D4 -0.46526 -0.00040 -0.01552 0.00166 -0.01386 -0.47912 D5 -1.62917 0.00080 0.02779 -0.00063 0.02717 -1.60200 D6 1.53118 -0.00033 -0.01503 0.00236 -0.01266 1.51852 D7 -0.92756 -0.00028 -0.01601 -0.00085 -0.01690 -0.94446 D8 1.19670 -0.00020 -0.01941 0.00016 -0.01927 1.17743 D9 -3.03710 -0.00021 -0.01941 0.00051 -0.01894 -3.05604 D10 -3.06501 0.00014 -0.01310 -0.00156 -0.01467 -3.07968 D11 -0.94075 0.00022 -0.01650 -0.00055 -0.01704 -0.95779 D12 1.10863 0.00020 -0.01651 -0.00019 -0.01670 1.09193 D13 1.15474 -0.00005 -0.01888 -0.00090 -0.01979 1.13495 D14 -3.00418 0.00003 -0.02228 0.00011 -0.02216 -3.02635 D15 -0.95480 0.00002 -0.02229 0.00047 -0.02183 -0.97663 D16 3.10018 0.00007 0.00605 -0.00382 0.00224 3.10241 D17 -0.02049 -0.00029 0.00160 -0.00228 -0.00063 -0.02111 D18 -0.05902 0.00114 0.04617 -0.00662 0.03957 -0.01945 D19 3.10351 0.00079 0.04173 -0.00507 0.03670 3.14021 D20 3.13723 -0.00021 0.01642 -0.00091 0.01558 -3.13038 D21 0.01827 -0.00112 -0.01704 -0.00386 -0.02093 -0.00266 D22 -0.02480 0.00011 0.02064 -0.00241 0.01824 -0.00656 D23 3.13942 -0.00080 -0.01282 -0.00536 -0.01827 3.12115 D24 -3.09340 0.00004 -0.02328 0.00409 -0.01925 -3.11265 D25 0.00345 -0.00020 -0.03989 0.00816 -0.03168 -0.02824 D26 0.06970 -0.00031 -0.02779 0.00567 -0.02215 0.04756 D27 -3.11663 -0.00055 -0.04440 0.00974 -0.03458 3.13197 D28 0.01275 -0.00024 0.00086 -0.00132 -0.00049 0.01227 D29 -3.12173 -0.00077 -0.02979 -0.00993 -0.03969 3.12176 D30 3.13108 0.00067 0.03552 0.00177 0.03720 -3.11491 D31 -0.00340 0.00014 0.00486 -0.00684 -0.00201 -0.00541 D32 -0.04862 0.00058 -0.01325 0.00155 -0.01173 -0.06035 D33 3.11154 0.00036 -0.01230 -0.00074 -0.01306 3.09848 D34 3.08576 0.00112 0.01764 0.01027 0.02790 3.11366 D35 -0.03726 0.00090 0.01859 0.00798 0.02657 -0.01069 D36 0.09374 -0.00094 0.00514 0.00166 0.00683 0.10058 D37 -2.04705 0.00005 0.03267 0.00437 0.03706 -2.00999 D38 2.34488 0.00108 0.05290 0.00415 0.05708 2.40196 D39 -3.06570 -0.00069 0.00448 0.00388 0.00835 -3.05735 D40 1.07670 0.00031 0.03201 0.00658 0.03858 1.11527 D41 -0.81457 0.00134 0.05224 0.00637 0.05860 -0.75597 D42 -0.10244 0.00072 0.01556 -0.00527 0.01029 -0.09215 D43 3.08445 0.00082 0.03126 -0.00932 0.02197 3.10642 D44 2.03143 0.00035 -0.00367 -0.00769 -0.01137 2.02006 D45 -1.06487 0.00045 0.01203 -0.01174 0.00032 -1.06455 D46 -2.29411 -0.00113 -0.03395 -0.00821 -0.04215 -2.33626 D47 0.89277 -0.00103 -0.01826 -0.01226 -0.03046 0.86231 D48 0.92379 0.00111 -0.03411 0.03800 0.00390 0.92769 D49 -2.18622 -0.00060 -0.05421 0.03017 -0.02404 -2.21025 D50 -3.06193 0.00166 0.00114 0.03916 0.04028 -3.02165 D51 0.11124 -0.00005 -0.01896 0.03133 0.01235 0.12359 D52 -1.03688 0.00067 -0.02719 0.03809 0.01090 -1.02597 D53 2.13630 -0.00104 -0.04729 0.03026 -0.01703 2.11927 D54 -0.45077 0.00013 0.04671 -0.01029 0.03635 -0.41442 D55 -2.65492 -0.00008 0.05455 -0.01226 0.04222 -2.61269 D56 1.64241 0.00043 0.06440 -0.01235 0.05199 1.69441 D57 2.64443 0.00003 0.03006 -0.00605 0.02398 2.66841 D58 0.44028 -0.00018 0.03790 -0.00803 0.02986 0.47014 D59 -1.54558 0.00033 0.04775 -0.00812 0.03963 -1.50595 D60 0.90971 0.00008 -0.02084 0.00690 -0.01398 0.89573 D61 -1.22384 0.00028 -0.01576 0.00647 -0.00932 -1.23316 D62 3.03070 0.00015 -0.01795 0.00647 -0.01148 3.01921 D63 3.10520 -0.00002 -0.03164 0.00863 -0.02302 3.08218 D64 0.97165 0.00017 -0.02656 0.00820 -0.01836 0.95328 D65 -1.05700 0.00005 -0.02875 0.00821 -0.02053 -1.07753 D66 -1.14511 -0.00025 -0.04040 0.00952 -0.03092 -1.17603 D67 3.00452 -0.00006 -0.03532 0.00909 -0.02626 2.97825 D68 0.97587 -0.00018 -0.03751 0.00910 -0.02843 0.94745 Item Value Threshold Converged? Maximum Force 0.009108 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.090601 0.001800 NO RMS Displacement 0.024533 0.001200 NO Predicted change in Energy=-9.066770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073281 -0.055553 -0.090109 2 6 0 -0.193164 -0.133104 1.414344 3 6 0 1.107523 -0.066166 2.205789 4 6 0 1.013563 -0.088016 3.612155 5 6 0 2.137390 -0.018920 4.469142 6 6 0 3.380432 0.088503 3.917459 7 6 0 3.563074 0.055927 2.446062 8 6 0 2.343036 0.034663 1.583787 9 6 0 2.458851 0.046706 0.095646 10 6 0 1.259430 -0.622394 -0.599220 11 1 0 1.297648 -1.705124 -0.428883 12 1 0 1.344638 -0.469559 -1.678392 13 1 0 3.411389 -0.395668 -0.220057 14 1 0 2.528301 1.106742 -0.203857 15 1 0 4.142910 -0.853700 2.208674 16 7 0 4.631131 1.185920 2.066976 17 8 0 5.668264 1.105255 2.688169 18 8 0 4.310271 1.993805 1.222789 19 1 0 4.277781 0.185017 4.522056 20 1 0 2.001146 -0.021468 5.545575 21 1 0 0.008736 -0.149056 4.027361 22 8 0 -1.239072 -0.222099 2.020739 23 1 0 -0.935429 -0.564832 -0.529687 24 1 0 -0.163248 1.007019 -0.365663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511213 0.000000 3 C 2.581774 1.524025 0.000000 4 C 3.858632 2.507707 1.409671 0.000000 5 C 5.067068 3.843996 2.487092 1.414987 0.000000 6 C 5.292399 4.368670 2.849536 2.392998 1.364202 7 C 4.434824 3.899935 2.470297 2.807222 2.476091 8 C 2.940860 2.547384 1.386920 2.428338 2.893170 9 C 2.540995 2.967234 2.508292 3.804319 4.385785 10 C 1.535129 2.530587 2.863658 4.252256 5.179120 11 H 2.171474 2.844513 3.108670 4.361849 5.247771 12 H 2.168994 3.470310 3.912264 5.314609 6.214797 13 H 3.503639 3.966485 3.361711 4.531012 4.873766 14 H 2.851683 3.400317 3.033268 4.275958 4.822535 15 H 4.868029 4.466739 3.135888 3.514092 3.135073 16 N 5.322195 5.043765 3.742032 4.134887 3.666168 17 O 6.483181 6.124744 4.733421 4.893249 4.111290 18 O 5.013890 4.984110 3.932857 4.572891 4.394460 19 H 6.345209 5.454211 3.934301 3.399645 2.150736 20 H 6.005443 4.679159 3.457562 2.172065 1.085024 21 H 4.119348 2.620854 2.128927 1.088944 2.177905 22 O 2.417124 1.212254 2.359039 2.761330 4.175698 23 H 1.093569 2.125230 3.450384 4.602258 5.893091 24 H 1.101401 2.114048 3.062507 4.290340 5.451681 6 7 8 9 10 6 C 0.000000 7 C 1.483046 0.000000 8 C 2.554430 1.494142 0.000000 9 C 3.931578 2.596892 1.492689 0.000000 10 C 5.040279 3.878226 2.524173 1.539203 0.000000 11 H 5.142546 4.061868 2.858416 2.166203 1.096713 12 H 5.980756 4.712613 3.448602 2.157595 1.093267 13 H 4.165863 2.708346 2.140191 1.096673 2.196838 14 H 4.329917 3.032662 2.092689 1.103722 2.180885 15 H 2.095009 1.104530 2.102194 2.848100 4.031406 16 N 2.488546 1.600418 2.606576 3.146863 4.663364 17 O 2.789106 2.364642 3.663736 4.259346 5.764505 18 O 3.428706 2.410409 2.799744 2.913658 4.412692 19 H 1.086318 2.199368 3.521259 4.787560 5.999151 20 H 2.136653 3.471684 3.976909 5.469540 6.218502 21 H 3.381841 3.895618 3.384341 4.636784 4.815967 22 O 5.003383 4.828955 3.617783 4.177664 3.642380 23 H 6.231421 5.429268 3.946455 3.505162 2.196715 24 H 5.634401 4.764016 3.320737 2.830267 2.175672 11 12 13 14 15 11 H 0.000000 12 H 1.757868 0.000000 13 H 2.495232 2.530546 0.000000 14 H 3.077619 2.461715 1.742798 0.000000 15 H 3.972046 4.804912 2.577529 3.502943 0.000000 16 N 5.069473 5.250660 3.036398 3.095940 2.102021 17 O 6.059417 6.343551 3.975429 4.268862 2.528661 18 O 5.048366 4.824935 2.932469 2.449003 3.017991 19 H 6.079936 6.890381 4.855457 5.122939 2.539460 20 H 6.246900 7.267564 5.947380 5.882748 4.051502 21 H 4.892929 5.868814 5.447882 5.082169 4.571164 22 O 3.825567 4.518890 5.165083 4.572499 5.422174 23 H 2.509395 2.554859 4.361114 3.859761 5.776816 24 H 3.081223 2.485409 3.842755 2.698251 5.350934 16 17 18 19 20 16 N 0.000000 17 O 1.211624 0.000000 18 O 1.211726 2.186551 0.000000 19 H 2.674711 2.478593 3.762702 0.000000 20 H 4.524959 4.783516 5.299043 2.504654 0.000000 21 H 5.195363 5.949536 5.564232 4.310576 2.508177 22 O 6.036881 7.065311 6.028446 6.071079 4.792050 23 H 6.387048 7.533429 6.093863 7.297941 6.769603 24 H 5.379201 6.583470 4.848639 6.654940 6.378490 21 22 23 24 21 H 0.000000 22 O 2.364084 0.000000 23 H 4.672366 2.591204 0.000000 24 H 4.545850 2.891893 1.758944 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 -2.789157 -1.133296 -0.220796 2 6 0 -2.431481 0.334828 -0.241919 3 6 0 -0.967730 0.682991 0.000706 4 6 0 -0.604872 2.043664 -0.063117 5 6 0 0.718408 2.506804 0.128244 6 6 0 1.705112 1.597443 0.374264 7 6 0 1.389765 0.155318 0.516596 8 6 0 -0.012186 -0.289768 0.254121 9 6 0 -0.383719 -1.733124 0.336633 10 6 0 -1.864960 -1.945843 0.696943 11 1 0 -2.029371 -1.662106 1.743481 12 1 0 -2.099404 -3.010768 0.618177 13 1 0 0.283646 -2.263719 1.026404 14 1 0 -0.167643 -2.168604 -0.654261 15 1 0 1.630923 -0.131044 1.555743 16 7 0 2.512093 -0.664896 -0.276478 17 8 0 3.644557 -0.380011 0.046630 18 8 0 2.135195 -1.466520 -1.103295 19 1 0 2.745703 1.886784 0.490618 20 1 0 0.940499 3.565885 0.048860 21 1 0 -1.406352 2.746484 -0.285542 22 8 0 -3.215457 1.234249 -0.456357 23 1 0 -3.841195 -1.226060 0.062940 24 1 0 -2.710903 -1.498424 -1.256962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1902729 0.5497722 0.4046657 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 880.7204761920 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= 5.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001385 -0.000322 -0.000742 Ang= -0.18 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999977 0.002567 0.000733 -0.006236 Ang= 0.78 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) = -667.102936900 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -0.000105552 0.000140559 -0.000117371 2 6 0.000445435 -0.000339779 0.000062757 3 6 -0.000171608 0.000215944 -0.000238355 4 6 0.000002970 -0.000081152 0.000221302 5 6 0.000149836 0.000178836 -0.000145429 6 6 -0.000067472 0.000064700 0.000130188 7 6 -0.000330921 -0.000273898 0.000532009 8 6 -0.000241894 0.000069844 -0.000187833 9 6 0.000236504 -0.000052756 0.000113678 10 6 -0.000045010 -0.000099834 -0.000126948 11 1 -0.000017177 0.000030187 0.000018669 12 1 -0.000023026 -0.000023493 0.000006645 13 1 -0.000072788 0.000124929 -0.000006865 14 1 -0.000025041 -0.000059875 -0.000003049 15 1 0.000141179 0.000029898 -0.000120144 16 7 0.000192466 -0.000048346 -0.000397612 17 8 0.000130591 -0.000049197 0.000277535 18 8 -0.000055088 0.000203601 0.000024686 19 1 -0.000035170 -0.000021013 -0.000107826 20 1 0.000035621 -0.000082791 -0.000029158 21 1 0.000021108 0.000042013 -0.000012333 22 8 -0.000182026 0.000025730 0.000048491 23 1 -0.000012044 0.000018519 0.000077605 24 1 0.000029109 -0.000012628 -0.000020639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532009 RMS 0.000157635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275871 RMS 0.000080837 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 Update second derivatives using D2CorX and points 16 18 19 17 20 DE= -8.72D-05 DEPred=-9.07D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 3.9060D-01 4.2370D-01 Trust test= 9.61D-01 RLast= 1.41D-01 DXMaxT set to 3.91D-01 ITU= 1 -1 -1 1 1 -1 -1 0 1 1 1 1 -1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00475 0.00623 0.00714 0.01260 Eigenvalues --- 0.01427 0.01520 0.01753 0.02150 0.02399 Eigenvalues --- 0.02643 0.02960 0.03356 0.03447 0.03988 Eigenvalues --- 0.04366 0.05035 0.05571 0.05850 0.05996 Eigenvalues --- 0.07078 0.07373 0.08048 0.08192 0.09470 Eigenvalues --- 0.09547 0.10816 0.12307 0.15055 0.15346 Eigenvalues --- 0.16094 0.18936 0.19424 0.20135 0.21040 Eigenvalues --- 0.21560 0.22276 0.23769 0.24743 0.25069 Eigenvalues --- 0.25330 0.28114 0.28788 0.28935 0.29479 Eigenvalues --- 0.30583 0.31736 0.31863 0.31881 0.31952 Eigenvalues --- 0.31979 0.32017 0.32092 0.33278 0.33350 Eigenvalues --- 0.33710 0.36037 0.40046 0.45542 0.47748 Eigenvalues --- 0.51354 0.55098 0.61347 0.90603 0.98579 Eigenvalues --- 0.99966 RFO step: Lambda=-7.08236245D-06 EMin= 2.48132317D-03 Quartic linear search produced a step of -0.01165. Iteration 1 RMS(Cart)= 0.00332584 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85578 0.00005 0.00001 0.00014 0.00016 2.85594 R2 2.90097 0.00003 0.00000 0.00015 0.00016 2.90113 R3 2.06655 -0.00003 -0.00000 -0.00006 -0.00007 2.06648 R4 2.08135 -0.00001 -0.00001 -0.00001 -0.00001 2.08133 R5 2.87999 -0.00019 0.00002 -0.00052 -0.00050 2.87949 R6 2.29083 0.00018 0.00000 0.00017 0.00017 2.29100 R7 2.66389 0.00018 0.00011 -0.00001 0.00010 2.66399 R8 2.62090 -0.00005 -0.00007 0.00015 0.00008 2.62097 R9 2.67394 -0.00001 -0.00005 0.00036 0.00031 2.67425 R10 2.05781 -0.00003 -0.00000 -0.00006 -0.00006 2.05774 R11 2.57797 -0.00023 0.00004 -0.00080 -0.00076 2.57721 R12 2.05040 -0.00003 -0.00000 -0.00010 -0.00010 2.05030 R13 2.80255 -0.00014 -0.00004 -0.00033 -0.00037 2.80218 R14 2.05284 -0.00009 -0.00000 -0.00026 -0.00026 2.05258 R15 2.82352 0.00024 0.00005 0.00021 0.00026 2.82378 R16 2.08726 0.00008 -0.00000 0.00012 0.00012 2.08738 R17 3.02435 0.00028 -0.00002 0.00034 0.00032 3.02467 R18 2.82077 0.00001 0.00000 -0.00011 -0.00011 2.82067 R19 2.90867 0.00017 0.00003 0.00060 0.00063 2.90930 R20 2.07241 -0.00011 0.00000 -0.00042 -0.00041 2.07200 R21 2.08573 -0.00006 -0.00002 -0.00002 -0.00004 2.08570 R22 2.07249 -0.00003 -0.00001 -0.00009 -0.00009 2.07240 R23 2.06597 -0.00001 -0.00001 -0.00002 -0.00002 2.06595 R24 2.28964 0.00026 0.00004 0.00023 0.00027 2.28990 R25 2.28983 0.00013 -0.00002 0.00033 0.00031 2.29014 A1 1.96068 -0.00006 -0.00001 -0.00012 -0.00013 1.96055 A2 1.88991 -0.00003 -0.00002 -0.00055 -0.00057 1.88934 A3 1.86721 0.00004 -0.00001 0.00036 0.00036 1.86757 A4 1.95968 0.00005 0.00002 0.00030 0.00032 1.96001 A5 1.92215 -0.00000 0.00001 -0.00007 -0.00006 1.92209 A6 1.85909 -0.00000 0.00001 0.00009 0.00009 1.85919 A7 2.03424 0.00008 -0.00002 0.00024 0.00022 2.03446 A8 2.17754 -0.00010 0.00001 -0.00038 -0.00038 2.17716 A9 2.07122 0.00002 0.00001 0.00011 0.00012 2.07134 A10 2.04939 0.00005 -0.00000 0.00048 0.00048 2.04986 A11 2.13008 -0.00000 -0.00002 -0.00009 -0.00011 2.12997 A12 2.10358 -0.00005 0.00002 -0.00035 -0.00033 2.10324 A13 2.15380 0.00000 -0.00002 0.00014 0.00012 2.15392 A14 2.02949 -0.00000 -0.00005 0.00012 0.00007 2.02955 A15 2.09982 0.00000 0.00007 -0.00026 -0.00019 2.09963 A16 2.07443 0.00006 0.00000 0.00022 0.00022 2.07465 A17 2.09556 -0.00000 0.00004 -0.00015 -0.00011 2.09545 A18 2.11273 -0.00005 -0.00004 0.00005 0.00001 2.11274 A19 2.10797 0.00001 0.00000 -0.00026 -0.00026 2.10771 A20 2.13484 0.00007 0.00003 0.00048 0.00050 2.13534 A21 2.04026 -0.00008 -0.00003 -0.00023 -0.00026 2.04000 A22 2.06272 0.00006 0.00001 0.00037 0.00038 2.06310 A23 1.87127 0.00008 -0.00000 0.00122 0.00122 1.87249 A24 1.87726 -0.00021 0.00003 -0.00105 -0.00101 1.87624 A25 1.86806 -0.00005 -0.00004 0.00057 0.00052 1.86858 A26 2.00235 0.00021 0.00005 -0.00030 -0.00026 2.00210 A27 1.75201 -0.00010 -0.00007 -0.00081 -0.00088 1.75113 A28 2.05966 -0.00008 -0.00002 -0.00029 -0.00030 2.05936 A29 2.11392 0.00004 0.00006 0.00009 0.00015 2.11408 A30 2.10816 0.00004 -0.00005 0.00010 0.00005 2.10822 A31 1.96720 -0.00004 0.00001 -0.00023 -0.00022 1.96698 A32 1.92958 0.00004 -0.00003 0.00082 0.00079 1.93037 A33 1.85788 0.00002 0.00005 -0.00063 -0.00058 1.85731 A34 1.95144 0.00001 -0.00002 0.00063 0.00061 1.95205 A35 1.92200 0.00000 0.00003 -0.00067 -0.00063 1.92137 A36 1.82827 -0.00003 -0.00004 0.00000 -0.00003 1.82824 A37 1.94579 -0.00003 0.00000 -0.00032 -0.00031 1.94548 A38 1.92121 -0.00000 -0.00001 -0.00013 -0.00014 1.92106 A39 1.92134 -0.00000 -0.00000 0.00005 0.00005 1.92139 A40 1.90910 -0.00000 -0.00001 0.00000 -0.00001 1.90909 A41 1.90088 0.00004 0.00002 0.00031 0.00033 1.90121 A42 1.86357 -0.00000 0.00000 0.00010 0.00011 1.86368 A43 1.98538 -0.00023 -0.00004 -0.00048 -0.00052 1.98485 A44 2.04773 0.00017 0.00004 0.00006 0.00010 2.04782 A45 2.25008 0.00006 -0.00000 0.00041 0.00040 2.25048 D1 0.50929 0.00006 0.00009 0.00148 0.00157 0.51086 D2 -2.65337 -0.00001 -0.00007 -0.00029 -0.00036 -2.65373 D3 2.68354 0.00007 0.00010 0.00138 0.00148 2.68502 D4 -0.47912 -0.00001 -0.00007 -0.00039 -0.00045 -0.47958 D5 -1.60200 0.00007 0.00009 0.00139 0.00149 -1.60051 D6 1.51852 -0.00001 -0.00007 -0.00037 -0.00044 1.51808 D7 -0.94446 0.00000 -0.00004 -0.00011 -0.00015 -0.94462 D8 1.17743 -0.00002 -0.00006 -0.00041 -0.00048 1.17695 D9 -3.05604 -0.00003 -0.00006 -0.00034 -0.00040 -3.05644 D10 -3.07968 0.00005 -0.00002 0.00048 0.00046 -3.07922 D11 -0.95779 0.00003 -0.00004 0.00018 0.00013 -0.95766 D12 1.09193 0.00002 -0.00005 0.00026 0.00021 1.09214 D13 1.13495 0.00002 -0.00005 0.00022 0.00017 1.13512 D14 -3.02635 -0.00000 -0.00007 -0.00008 -0.00015 -3.02650 D15 -0.97663 -0.00001 -0.00007 -0.00000 -0.00007 -0.97670 D16 3.10241 -0.00003 0.00006 -0.00139 -0.00133 3.10108 D17 -0.02111 -0.00006 0.00003 -0.00345 -0.00342 -0.02453 D18 -0.01945 0.00004 0.00022 0.00027 0.00048 -0.01896 D19 3.14021 0.00001 0.00018 -0.00179 -0.00160 3.13861 D20 -3.13038 -0.00005 0.00006 -0.00264 -0.00258 -3.13296 D21 -0.00266 -0.00005 -0.00001 -0.00276 -0.00276 -0.00543 D22 -0.00656 -0.00002 0.00009 -0.00061 -0.00052 -0.00708 D23 3.12115 -0.00002 0.00002 -0.00073 -0.00071 3.12044 D24 -3.11265 0.00008 -0.00012 0.00605 0.00593 -3.10672 D25 -0.02824 0.00005 -0.00022 0.00423 0.00401 -0.02423 D26 0.04756 0.00005 -0.00015 0.00392 0.00377 0.05133 D27 3.13197 0.00001 -0.00025 0.00210 0.00185 3.13383 D28 0.01227 -0.00004 0.00002 -0.00280 -0.00279 0.00948 D29 3.12176 0.00005 0.00003 0.00139 0.00141 3.12318 D30 -3.11491 -0.00004 0.00009 -0.00268 -0.00260 -3.11751 D31 -0.00541 0.00005 0.00009 0.00151 0.00160 -0.00381 D32 -0.06035 0.00005 -0.00006 0.00258 0.00252 -0.05783 D33 3.09848 0.00007 -0.00003 0.00334 0.00331 3.10179 D34 3.11366 -0.00004 -0.00007 -0.00165 -0.00172 3.11194 D35 -0.01069 -0.00002 -0.00004 -0.00089 -0.00093 -0.01162 D36 0.10058 -0.00000 -0.00000 0.00074 0.00074 0.10131 D37 -2.00999 -0.00004 0.00005 -0.00125 -0.00121 -2.01119 D38 2.40196 0.00013 0.00011 -0.00041 -0.00030 2.40166 D39 -3.05735 -0.00003 -0.00003 0.00003 -0.00001 -3.05736 D40 1.11527 -0.00006 0.00002 -0.00197 -0.00195 1.11332 D41 -0.75597 0.00011 0.00008 -0.00113 -0.00105 -0.75701 D42 -0.09215 -0.00004 0.00011 -0.00402 -0.00391 -0.09606 D43 3.10642 -0.00001 0.00020 -0.00220 -0.00200 3.10442 D44 2.02006 0.00006 0.00008 -0.00169 -0.00161 2.01845 D45 -1.06455 0.00009 0.00017 0.00012 0.00029 -1.06426 D46 -2.33626 0.00000 -0.00001 -0.00248 -0.00248 -2.33875 D47 0.86231 0.00004 0.00009 -0.00066 -0.00058 0.86173 D48 0.92769 -0.00011 -0.00055 0.00583 0.00529 0.93298 D49 -2.21025 0.00008 -0.00052 0.00961 0.00909 -2.20116 D50 -3.02165 -0.00005 -0.00045 0.00510 0.00465 -3.01700 D51 0.12359 0.00014 -0.00042 0.00888 0.00846 0.13205 D52 -1.02597 -0.00008 -0.00053 0.00517 0.00464 -1.02133 D53 2.11927 0.00011 -0.00050 0.00895 0.00845 2.12772 D54 -0.41442 -0.00001 0.00026 -0.00282 -0.00255 -0.41697 D55 -2.61269 -0.00002 0.00031 -0.00413 -0.00382 -2.61651 D56 1.69441 -0.00002 0.00034 -0.00419 -0.00385 1.69055 D57 2.66841 -0.00005 0.00016 -0.00470 -0.00454 2.66388 D58 0.47014 -0.00006 0.00021 -0.00601 -0.00580 0.46434 D59 -1.50595 -0.00006 0.00024 -0.00607 -0.00583 -1.51178 D60 0.89573 -0.00001 -0.00014 0.00071 0.00057 0.89630 D61 -1.23316 0.00001 -0.00012 0.00109 0.00096 -1.23220 D62 3.01921 -0.00001 -0.00013 0.00078 0.00066 3.01987 D63 3.08218 0.00001 -0.00020 0.00214 0.00194 3.08412 D64 0.95328 0.00004 -0.00018 0.00251 0.00233 0.95562 D65 -1.07753 0.00002 -0.00018 0.00221 0.00203 -1.07550 D66 -1.17603 -0.00001 -0.00023 0.00210 0.00187 -1.17416 D67 2.97825 0.00001 -0.00021 0.00248 0.00226 2.98052 D68 0.94745 -0.00001 -0.00022 0.00217 0.00196 0.94940 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.018324 0.001800 NO RMS Displacement 0.003327 0.001200 NO Predicted change in Energy=-3.553853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073616 -0.057872 -0.090467 2 6 0 -0.193197 -0.135859 1.414070 3 6 0 1.106875 -0.064485 2.205627 4 6 0 1.013287 -0.085001 3.612092 5 6 0 2.137354 -0.014880 4.468949 6 6 0 3.380305 0.088895 3.917353 7 6 0 3.562480 0.054569 2.446135 8 6 0 2.342402 0.036607 1.583604 9 6 0 2.458354 0.049663 0.095539 10 6 0 1.260232 -0.622198 -0.599643 11 1 0 1.300538 -1.704740 -0.428902 12 1 0 1.345029 -0.469502 -1.678856 13 1 0 3.412148 -0.388857 -0.220985 14 1 0 2.523869 1.110224 -0.202923 15 1 0 4.141016 -0.855822 2.208205 16 7 0 4.633217 1.182338 2.067276 17 8 0 5.672012 1.095558 2.685135 18 8 0 4.310857 1.996736 1.229706 19 1 0 4.278145 0.182935 4.521361 20 1 0 2.001232 -0.017757 5.545343 21 1 0 0.008629 -0.145642 4.027680 22 8 0 -1.239199 -0.226555 2.020236 23 1 0 -0.934989 -0.568911 -0.529433 24 1 0 -0.165662 1.004456 -0.366250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511296 0.000000 3 C 2.581793 1.523760 0.000000 4 C 3.858891 2.507885 1.409725 0.000000 5 C 5.067397 3.844267 2.487363 1.415150 0.000000 6 C 5.292801 4.368851 2.849915 2.392948 1.363801 7 C 4.434883 3.899555 2.470225 2.806657 2.475395 8 C 2.940847 2.547105 1.386960 2.428188 2.893079 9 C 2.541070 2.967097 2.508385 3.804274 4.385649 10 C 1.535212 2.530617 2.864281 4.253032 5.179653 11 H 2.171408 2.844148 3.109451 4.362992 5.248317 12 H 2.169094 3.470396 3.912795 5.315263 6.215301 13 H 3.503875 3.966854 3.362730 4.532036 4.874468 14 H 2.850267 3.398505 3.031324 4.273729 4.820958 15 H 4.866594 4.464795 3.135638 3.513937 3.135730 16 N 5.324308 5.045650 3.742832 4.134791 3.664791 17 O 6.484336 6.126391 4.734565 4.894557 4.112039 18 O 5.018753 4.986828 3.932754 4.569832 4.389010 19 H 6.345453 5.454336 3.934564 3.399685 2.150549 20 H 6.005744 4.679410 3.457710 2.172099 1.084971 21 H 4.119903 2.621409 2.128992 1.088911 2.177909 22 O 2.417045 1.212346 2.358962 2.761836 4.176376 23 H 1.093534 2.124852 3.450248 4.602410 5.893222 24 H 1.101394 2.114383 3.062114 4.289994 5.451796 6 7 8 9 10 6 C 0.000000 7 C 1.482852 0.000000 8 C 2.554675 1.494280 0.000000 9 C 3.931640 2.597002 1.492633 0.000000 10 C 5.040201 3.877515 2.524220 1.539537 0.000000 11 H 5.141254 4.059235 2.857963 2.166451 1.096665 12 H 5.980946 4.712461 3.448847 2.158125 1.093255 13 H 4.165946 2.707906 2.140543 1.096454 2.197402 14 H 4.330505 3.034901 2.092191 1.103703 2.180700 15 H 2.095795 1.104593 2.102752 2.848615 4.029579 16 N 2.487607 1.600586 2.606621 3.146542 4.663243 17 O 2.789920 2.364509 3.663476 4.257640 5.762314 18 O 3.424797 2.410763 2.800387 2.917053 4.417200 19 H 1.086179 2.198913 3.521211 4.787202 5.998393 20 H 2.136251 3.470996 3.976773 5.469357 6.218946 21 H 3.381624 3.895025 3.384259 4.636920 4.817233 22 O 5.003837 4.828721 3.617702 4.177637 3.642452 23 H 6.231243 5.428624 3.946248 3.505425 2.196990 24 H 5.635725 4.765589 3.321001 2.830255 2.175696 11 12 13 14 15 11 H 0.000000 12 H 1.757890 0.000000 13 H 2.496733 2.530785 0.000000 14 H 3.077601 2.462433 1.742587 0.000000 15 H 3.967784 4.803751 2.578812 3.506285 0.000000 16 N 5.066841 5.251120 3.032459 3.099734 2.101480 17 O 6.053816 6.341657 3.969384 4.272224 2.525727 18 O 5.051132 4.830963 2.933128 2.455943 3.020496 19 H 6.077382 6.889959 4.854559 5.124081 2.539392 20 H 6.247278 7.267993 5.948020 5.881160 4.051853 21 H 4.894991 5.869872 5.449243 5.079530 4.570718 22 O 3.825385 4.518909 5.165699 4.570568 5.420150 23 H 2.509541 2.555296 4.361785 3.858731 5.774323 24 H 3.081138 2.485493 3.842285 2.696561 5.351255 16 17 18 19 20 16 N 0.000000 17 O 1.211766 0.000000 18 O 1.211893 2.187039 0.000000 19 H 2.673465 2.479410 3.758449 0.000000 20 H 4.523773 4.784860 5.293134 2.504625 0.000000 21 H 5.195529 5.951210 5.561259 4.310504 2.508011 22 O 6.039243 7.067879 6.030844 6.071606 4.792741 23 H 6.388638 7.533683 6.098854 7.297435 6.769643 24 H 5.383580 6.587693 4.854990 6.656656 6.378658 21 22 23 24 21 H 0.000000 22 O 2.365049 0.000000 23 H 4.672992 2.590475 0.000000 24 H 4.545297 2.891917 1.758970 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 -2.790296 -1.133434 -0.219200 2 6 0 -2.432524 0.334770 -0.238981 3 6 0 -0.968212 0.682621 -0.001004 4 6 0 -0.604779 2.043177 -0.065247 5 6 0 0.718945 2.505961 0.125105 6 6 0 1.704871 1.597068 0.373736 7 6 0 1.388883 0.155354 0.516785 8 6 0 -0.012460 -0.290294 0.251251 9 6 0 -0.383482 -1.733824 0.331993 10 6 0 -1.864161 -1.947227 0.695617 11 1 0 -2.026195 -1.664449 1.742734 12 1 0 -2.098978 -3.012013 0.616258 13 1 0 0.285914 -2.266449 1.017872 14 1 0 -0.170816 -2.166541 -0.660826 15 1 0 1.628820 -0.131691 1.556093 16 7 0 2.513042 -0.664587 -0.274314 17 8 0 3.644594 -0.382733 0.055117 18 8 0 2.138245 -1.459797 -1.108492 19 1 0 2.745156 1.886005 0.492510 20 1 0 0.940961 3.565074 0.046692 21 1 0 -1.406000 2.746345 -0.287338 22 8 0 -3.217184 1.234297 -0.450982 23 1 0 -3.841749 -1.225891 0.066660 24 1 0 -2.714359 -1.497445 -1.255924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1910916 0.5494638 0.4045806 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 880.6882504825 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= 5.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000339 0.000017 -0.000083 Ang= -0.04 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) = -667.102940573 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.000045712 0.000014314 -0.000071489 2 6 0.000214104 0.000103413 0.000099771 3 6 -0.000049215 0.000085335 -0.000185411 4 6 0.000030010 0.000014416 0.000214427 5 6 -0.000206380 -0.000049277 -0.000037243 6 6 0.000140678 -0.000005821 -0.000042405 7 6 -0.000177974 -0.000074659 0.000153886 8 6 -0.000105614 -0.000206105 -0.000069376 9 6 0.000059150 0.000056061 0.000089996 10 6 -0.000031620 -0.000050823 -0.000055187 11 1 0.000005872 0.000001315 0.000011363 12 1 0.000012570 -0.000003744 0.000010990 13 1 -0.000000180 0.000023511 -0.000011727 14 1 -0.000003972 -0.000004691 -0.000032960 15 1 -0.000002173 0.000013676 -0.000056676 16 7 0.000052676 0.000277808 -0.000088508 17 8 0.000053706 -0.000033757 -0.000005145 18 8 0.000066313 -0.000083858 0.000048350 19 1 0.000020622 -0.000003910 -0.000017025 20 1 0.000005253 0.000024002 0.000009048 21 1 -0.000000806 0.000002776 -0.000013359 22 8 -0.000058986 -0.000089351 0.000012277 23 1 -0.000000709 0.000000034 0.000014784 24 1 0.000022386 -0.000010663 0.000021619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277808 RMS 0.000083303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238695 RMS 0.000037842 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 16 18 19 17 20 21 DE= -3.67D-06 DEPred=-3.55D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 6.5692D-01 7.6048D-02 Trust test= 1.03D+00 RLast= 2.53D-02 DXMaxT set to 3.91D-01 ITU= 1 1 -1 -1 1 1 -1 -1 0 1 1 1 1 -1 1 1 -1 0 1 1 ITU= 0 Eigenvalues --- 0.00245 0.00479 0.00577 0.00718 0.01193 Eigenvalues --- 0.01423 0.01561 0.01757 0.02157 0.02493 Eigenvalues --- 0.02664 0.02955 0.03412 0.03539 0.03869 Eigenvalues --- 0.04367 0.05033 0.05515 0.05677 0.05974 Eigenvalues --- 0.07068 0.07772 0.08117 0.08294 0.09469 Eigenvalues --- 0.09557 0.10796 0.12336 0.15065 0.15386 Eigenvalues --- 0.15996 0.18960 0.19426 0.20182 0.21001 Eigenvalues --- 0.21403 0.22234 0.23671 0.24155 0.24945 Eigenvalues --- 0.25104 0.28223 0.28605 0.28803 0.29455 Eigenvalues --- 0.30591 0.31717 0.31861 0.31884 0.31948 Eigenvalues --- 0.31970 0.32012 0.32125 0.33277 0.33365 Eigenvalues --- 0.33716 0.35843 0.41572 0.44680 0.47876 Eigenvalues --- 0.51272 0.55141 0.60843 0.91044 0.98201 Eigenvalues --- 0.99708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 RFO step: Lambda=-1.54859516D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21428 -0.21428 Iteration 1 RMS(Cart)= 0.00114066 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85594 0.00004 0.00003 0.00022 0.00025 2.85619 R2 2.90113 0.00001 0.00003 0.00011 0.00014 2.90127 R3 2.06648 -0.00001 -0.00001 -0.00001 -0.00002 2.06645 R4 2.08133 -0.00002 -0.00000 -0.00006 -0.00007 2.08127 R5 2.87949 -0.00014 -0.00011 -0.00023 -0.00034 2.87915 R6 2.29100 0.00006 0.00004 0.00004 0.00007 2.29107 R7 2.66399 0.00014 0.00002 0.00020 0.00023 2.66422 R8 2.62097 -0.00005 0.00002 -0.00015 -0.00014 2.62084 R9 2.67425 -0.00009 0.00007 -0.00008 -0.00002 2.67423 R10 2.05774 -0.00000 -0.00001 -0.00001 -0.00003 2.05772 R11 2.57721 0.00015 -0.00016 0.00050 0.00034 2.57755 R12 2.05030 0.00001 -0.00002 0.00003 0.00001 2.05031 R13 2.80218 -0.00002 -0.00008 -0.00014 -0.00022 2.80196 R14 2.05258 0.00001 -0.00006 0.00008 0.00002 2.05260 R15 2.82378 0.00003 0.00006 -0.00019 -0.00013 2.82365 R16 2.08738 0.00000 0.00003 -0.00008 -0.00006 2.08732 R17 3.02467 0.00024 0.00007 0.00108 0.00115 3.02582 R18 2.82067 -0.00002 -0.00002 -0.00012 -0.00015 2.82052 R19 2.90930 0.00003 0.00014 0.00008 0.00022 2.90952 R20 2.07200 -0.00001 -0.00009 0.00004 -0.00005 2.07195 R21 2.08570 0.00000 -0.00001 0.00004 0.00003 2.08573 R22 2.07240 0.00000 -0.00002 0.00000 -0.00002 2.07238 R23 2.06595 -0.00001 -0.00000 -0.00003 -0.00003 2.06592 R24 2.28990 0.00005 0.00006 -0.00009 -0.00003 2.28987 R25 2.29014 -0.00011 0.00007 -0.00021 -0.00014 2.29001 A1 1.96055 -0.00002 -0.00003 -0.00001 -0.00004 1.96051 A2 1.88934 0.00000 -0.00012 -0.00007 -0.00019 1.88915 A3 1.86757 -0.00001 0.00008 -0.00012 -0.00004 1.86753 A4 1.96001 0.00000 0.00007 0.00008 0.00015 1.96016 A5 1.92209 0.00001 -0.00001 -0.00008 -0.00009 1.92200 A6 1.85919 0.00001 0.00002 0.00020 0.00022 1.85940 A7 2.03446 0.00003 0.00005 0.00011 0.00015 2.03461 A8 2.17716 -0.00004 -0.00008 -0.00012 -0.00020 2.17697 A9 2.07134 0.00001 0.00003 0.00005 0.00008 2.07142 A10 2.04986 -0.00001 0.00010 0.00014 0.00024 2.05010 A11 2.12997 -0.00002 -0.00002 -0.00021 -0.00024 2.12973 A12 2.10324 0.00002 -0.00007 0.00009 0.00001 2.10326 A13 2.15392 -0.00002 0.00003 -0.00008 -0.00005 2.15387 A14 2.02955 -0.00000 0.00001 0.00001 0.00003 2.02958 A15 2.09963 0.00002 -0.00004 0.00007 0.00003 2.09966 A16 2.07465 0.00000 0.00005 0.00002 0.00007 2.07471 A17 2.09545 0.00001 -0.00002 0.00003 0.00000 2.09545 A18 2.11274 -0.00001 0.00000 -0.00006 -0.00006 2.11268 A19 2.10771 -0.00001 -0.00006 -0.00016 -0.00022 2.10749 A20 2.13534 0.00003 0.00011 0.00026 0.00037 2.13571 A21 2.04000 -0.00002 -0.00006 -0.00010 -0.00015 2.03985 A22 2.06310 0.00002 0.00008 0.00025 0.00033 2.06343 A23 1.87249 0.00002 0.00026 0.00035 0.00061 1.87309 A24 1.87624 -0.00003 -0.00022 0.00032 0.00011 1.87635 A25 1.86858 -0.00004 0.00011 -0.00062 -0.00051 1.86808 A26 2.00210 0.00005 -0.00005 0.00019 0.00013 2.00223 A27 1.75113 -0.00002 -0.00019 -0.00065 -0.00084 1.75029 A28 2.05936 -0.00001 -0.00007 0.00001 -0.00005 2.05930 A29 2.11408 0.00005 0.00003 0.00022 0.00025 2.11433 A30 2.10822 -0.00004 0.00001 -0.00015 -0.00014 2.10808 A31 1.96698 -0.00003 -0.00005 -0.00028 -0.00033 1.96665 A32 1.93037 0.00002 0.00017 0.00015 0.00032 1.93069 A33 1.85731 0.00003 -0.00012 0.00038 0.00026 1.85757 A34 1.95205 0.00000 0.00013 0.00010 0.00023 1.95228 A35 1.92137 -0.00000 -0.00014 -0.00016 -0.00029 1.92107 A36 1.82824 -0.00001 -0.00001 -0.00017 -0.00018 1.82806 A37 1.94548 -0.00003 -0.00007 -0.00033 -0.00040 1.94508 A38 1.92106 0.00001 -0.00003 0.00008 0.00005 1.92112 A39 1.92139 0.00002 0.00001 0.00020 0.00021 1.92159 A40 1.90909 -0.00000 -0.00000 -0.00000 -0.00001 1.90909 A41 1.90121 0.00000 0.00007 -0.00002 0.00006 1.90127 A42 1.86368 -0.00000 0.00002 0.00009 0.00011 1.86379 A43 1.98485 -0.00003 -0.00011 -0.00021 -0.00032 1.98453 A44 2.04782 0.00004 0.00002 -0.00000 0.00002 2.04784 A45 2.25048 -0.00002 0.00009 0.00022 0.00031 2.25079 D1 0.51086 0.00000 0.00034 0.00006 0.00040 0.51126 D2 -2.65373 0.00004 -0.00008 0.00213 0.00206 -2.65168 D3 2.68502 -0.00000 0.00032 0.00011 0.00042 2.68544 D4 -0.47958 0.00003 -0.00010 0.00218 0.00208 -0.47749 D5 -1.60051 0.00000 0.00032 0.00024 0.00056 -1.59995 D6 1.51808 0.00004 -0.00010 0.00231 0.00222 1.52030 D7 -0.94462 0.00001 -0.00003 -0.00014 -0.00017 -0.94478 D8 1.17695 -0.00001 -0.00010 -0.00030 -0.00041 1.17655 D9 -3.05644 0.00001 -0.00009 -0.00003 -0.00012 -3.05656 D10 -3.07922 0.00001 0.00010 -0.00010 0.00000 -3.07922 D11 -0.95766 0.00000 0.00003 -0.00026 -0.00024 -0.95789 D12 1.09214 0.00001 0.00004 0.00001 0.00005 1.09219 D13 1.13512 -0.00000 0.00004 -0.00035 -0.00031 1.13481 D14 -3.02650 -0.00002 -0.00003 -0.00051 -0.00055 -3.02704 D15 -0.97670 -0.00000 -0.00002 -0.00024 -0.00026 -0.97696 D16 3.10108 0.00000 -0.00028 0.00024 -0.00005 3.10103 D17 -0.02453 -0.00001 -0.00073 -0.00071 -0.00144 -0.02597 D18 -0.01896 -0.00003 0.00010 -0.00170 -0.00160 -0.02056 D19 3.13861 -0.00004 -0.00034 -0.00265 -0.00299 3.13561 D20 -3.13296 -0.00002 -0.00055 -0.00106 -0.00161 -3.13457 D21 -0.00543 -0.00001 -0.00059 -0.00065 -0.00124 -0.00667 D22 -0.00708 -0.00001 -0.00011 -0.00013 -0.00024 -0.00733 D23 3.12044 -0.00000 -0.00015 0.00028 0.00013 3.12057 D24 -3.10672 0.00000 0.00127 0.00010 0.00137 -3.10536 D25 -0.02423 0.00002 0.00086 0.00162 0.00248 -0.02175 D26 0.05133 -0.00001 0.00081 -0.00088 -0.00007 0.05125 D27 3.13383 0.00001 0.00040 0.00064 0.00104 3.13487 D28 0.00948 0.00000 -0.00060 0.00044 -0.00016 0.00932 D29 3.12318 -0.00000 0.00030 -0.00001 0.00029 3.12347 D30 -3.11751 -0.00000 -0.00056 0.00001 -0.00054 -3.11805 D31 -0.00381 -0.00001 0.00034 -0.00044 -0.00010 -0.00391 D32 -0.05783 0.00001 0.00054 0.00032 0.00086 -0.05697 D33 3.10179 0.00001 0.00071 0.00008 0.00079 3.10258 D34 3.11194 0.00002 -0.00037 0.00077 0.00040 3.11235 D35 -0.01162 0.00001 -0.00020 0.00053 0.00033 -0.01129 D36 0.10131 -0.00003 0.00016 -0.00129 -0.00113 0.10018 D37 -2.01119 -0.00000 -0.00026 -0.00092 -0.00118 -2.01237 D38 2.40166 0.00003 -0.00006 -0.00047 -0.00053 2.40112 D39 -3.05736 -0.00002 -0.00000 -0.00106 -0.00106 -3.05841 D40 1.11332 0.00000 -0.00042 -0.00069 -0.00111 1.11222 D41 -0.75701 0.00003 -0.00022 -0.00023 -0.00046 -0.75747 D42 -0.09606 0.00002 -0.00084 0.00154 0.00070 -0.09535 D43 3.10442 0.00000 -0.00043 0.00001 -0.00042 3.10400 D44 2.01845 0.00003 -0.00035 0.00167 0.00132 2.01977 D45 -1.06426 0.00001 0.00006 0.00014 0.00020 -1.06406 D46 -2.33875 -0.00000 -0.00053 0.00060 0.00007 -2.33868 D47 0.86173 -0.00002 -0.00012 -0.00093 -0.00106 0.86067 D48 0.93298 0.00002 0.00113 -0.00035 0.00079 0.93376 D49 -2.20116 -0.00004 0.00195 -0.00159 0.00036 -2.20080 D50 -3.01700 0.00006 0.00100 0.00047 0.00147 -3.01553 D51 0.13205 0.00000 0.00181 -0.00077 0.00104 0.13309 D52 -1.02133 0.00001 0.00100 -0.00056 0.00043 -1.02090 D53 2.12772 -0.00004 0.00181 -0.00180 0.00001 2.12773 D54 -0.41697 -0.00003 -0.00055 -0.00174 -0.00228 -0.41926 D55 -2.61651 -0.00002 -0.00082 -0.00177 -0.00259 -2.61910 D56 1.69055 -0.00003 -0.00083 -0.00184 -0.00267 1.68788 D57 2.66388 -0.00001 -0.00097 -0.00016 -0.00114 2.66274 D58 0.46434 0.00000 -0.00124 -0.00020 -0.00144 0.46290 D59 -1.51178 -0.00001 -0.00125 -0.00027 -0.00152 -1.51331 D60 0.89630 0.00000 0.00012 0.00090 0.00103 0.89733 D61 -1.23220 0.00001 0.00021 0.00102 0.00123 -1.23097 D62 3.01987 0.00001 0.00014 0.00093 0.00107 3.02094 D63 3.08412 -0.00000 0.00042 0.00096 0.00138 3.08550 D64 0.95562 0.00001 0.00050 0.00108 0.00158 0.95719 D65 -1.07550 0.00001 0.00043 0.00098 0.00142 -1.07408 D66 -1.17416 -0.00002 0.00040 0.00071 0.00111 -1.17305 D67 2.98052 -0.00001 0.00048 0.00082 0.00131 2.98183 D68 0.94940 -0.00001 0.00042 0.00073 0.00115 0.95055 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005322 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-7.742946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073548 -0.058420 -0.090652 2 6 0 -0.193201 -0.136094 1.414030 3 6 0 1.106475 -0.063455 2.205781 4 6 0 1.012900 -0.083594 3.612372 5 6 0 2.137088 -0.014198 4.469116 6 6 0 3.380292 0.088272 3.917402 7 6 0 3.561982 0.054337 2.446234 8 6 0 2.341970 0.036782 1.583722 9 6 0 2.458134 0.050780 0.095760 10 6 0 1.260658 -0.622340 -0.599571 11 1 0 1.301631 -1.704747 -0.428190 12 1 0 1.345647 -0.470098 -1.678815 13 1 0 3.412543 -0.386041 -0.221164 14 1 0 2.521994 1.111534 -0.202432 15 1 0 4.140319 -0.855862 2.207225 16 7 0 4.633826 1.181838 2.067143 17 8 0 5.672958 1.093283 2.684149 18 8 0 4.311656 1.996899 1.230251 19 1 0 4.278520 0.180998 4.521054 20 1 0 2.001069 -0.016999 5.545530 21 1 0 0.008249 -0.143687 4.028019 22 8 0 -1.239231 -0.229133 2.019870 23 1 0 -0.934749 -0.569951 -0.529349 24 1 0 -0.165865 1.003796 -0.366634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511430 0.000000 3 C 2.581876 1.523582 0.000000 4 C 3.859196 2.508016 1.409844 0.000000 5 C 5.067579 3.844302 2.487424 1.415141 0.000000 6 C 5.292922 4.368874 2.850072 2.393141 1.363981 7 C 4.434589 3.899116 2.470062 2.806550 2.475292 8 C 2.940633 2.546718 1.386887 2.428238 2.893109 9 C 2.540883 2.966873 2.508430 3.804382 4.385606 10 C 1.535288 2.530757 2.864633 4.253480 5.179725 11 H 2.171507 2.844111 3.109619 4.363215 5.247814 12 H 2.169298 3.470634 3.913138 5.315709 6.215407 13 H 3.503884 3.967080 3.363343 4.532743 4.874811 14 H 2.849232 3.397324 3.030476 4.272989 4.820663 15 H 4.865473 4.463924 3.135621 3.514482 3.136476 16 N 5.324818 5.046156 3.743285 4.135233 3.665198 17 O 6.484463 6.126695 4.734939 4.895179 4.112785 18 O 5.019874 4.987702 3.933180 4.569983 4.389021 19 H 6.345522 5.454395 3.934732 3.399997 2.150937 20 H 6.006022 4.679561 3.457800 2.172098 1.084977 21 H 4.120365 2.621750 2.129105 1.088897 2.177909 22 O 2.417077 1.212385 2.358887 2.762126 4.176666 23 H 1.093521 2.124817 3.450228 4.602579 5.893191 24 H 1.101358 2.114441 3.061893 4.290034 5.452007 6 7 8 9 10 6 C 0.000000 7 C 1.482734 0.000000 8 C 2.554766 1.494210 0.000000 9 C 3.931505 2.596771 1.492555 0.000000 10 C 5.039927 3.876971 2.523974 1.539651 0.000000 11 H 5.140031 4.057816 2.857100 2.166540 1.096656 12 H 5.980736 4.712027 3.448729 2.158253 1.093238 13 H 4.165782 2.707633 2.140682 1.096426 2.197644 14 H 4.330910 3.035568 2.092331 1.103719 2.180598 15 H 2.096124 1.104564 2.102291 2.847812 4.028037 16 N 2.488111 1.601193 2.607192 3.146312 4.663120 17 O 2.790570 2.364790 3.663688 4.256954 5.761473 18 O 3.425066 2.411259 2.801189 2.917189 4.417833 19 H 1.086189 2.198715 3.521213 4.786856 5.997803 20 H 2.136384 3.470904 3.976811 5.469323 6.219076 21 H 3.381821 3.894903 3.384289 4.637069 4.817906 22 O 5.004135 4.828435 3.617449 4.177446 3.642187 23 H 6.231086 5.428114 3.945895 3.505385 2.197155 24 H 5.636167 4.765557 3.320879 2.829738 2.175671 11 12 13 14 15 11 H 0.000000 12 H 1.757941 0.000000 13 H 2.497558 2.530587 0.000000 14 H 3.077611 2.462734 1.742458 0.000000 15 H 3.965371 4.802115 2.578267 3.506576 0.000000 16 N 5.065825 5.251020 3.030862 3.100927 2.101284 17 O 6.051786 6.340759 3.967205 4.273319 2.524996 18 O 5.051025 4.831764 2.931452 2.457507 3.020278 19 H 6.075600 6.889415 4.853873 5.124706 2.539288 20 H 6.246842 7.268152 5.948379 5.880818 4.052698 21 H 4.895665 5.870530 5.450092 5.078505 4.571267 22 O 3.824449 4.518841 5.165835 4.569773 5.419174 23 H 2.509859 2.555671 4.362082 3.857894 5.772945 24 H 3.081158 2.485729 3.841590 2.695024 5.350354 16 17 18 19 20 16 N 0.000000 17 O 1.211748 0.000000 18 O 1.211819 2.187118 0.000000 19 H 2.673874 2.480109 3.758721 0.000000 20 H 4.524135 4.785707 5.293036 2.505102 0.000000 21 H 5.195961 5.951891 5.561378 4.310883 2.508031 22 O 6.040354 7.068833 6.032500 6.072043 4.793206 23 H 6.389019 7.533572 6.099974 7.297169 6.769707 24 H 5.384422 6.588409 4.856386 6.657255 6.378974 21 22 23 24 21 H 0.000000 22 O 2.365623 0.000000 23 H 4.673387 2.589861 0.000000 24 H 4.545327 2.892685 1.759073 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 -2.790193 -1.134141 -0.218819 2 6 0 -2.432684 0.334261 -0.238867 3 6 0 -0.968440 0.682561 -0.002268 4 6 0 -0.605160 2.043267 -0.066821 5 6 0 0.718376 2.506273 0.124233 6 6 0 1.704395 1.597552 0.374104 7 6 0 1.388387 0.155908 0.516587 8 6 0 -0.012708 -0.290081 0.250714 9 6 0 -0.382969 -1.733776 0.330540 10 6 0 -1.863337 -1.947696 0.695606 11 1 0 -2.024536 -1.664620 1.742762 12 1 0 -2.097869 -3.012561 0.616692 13 1 0 0.287406 -2.267064 1.014902 14 1 0 -0.171637 -2.165667 -0.662941 15 1 0 1.627945 -0.132122 1.555679 16 7 0 2.513566 -0.664270 -0.274045 17 8 0 3.644688 -0.382879 0.057189 18 8 0 2.139453 -1.459015 -1.108865 19 1 0 2.744556 1.886416 0.494233 20 1 0 0.940280 3.565417 0.045818 21 1 0 -1.406389 2.746261 -0.289369 22 8 0 -3.218226 1.233619 -0.448522 23 1 0 -3.841484 -1.226576 0.067588 24 1 0 -2.714561 -1.498175 -1.255520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1911445 0.5494003 0.4045269 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 880.6623372694 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= 5.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000005 -0.000110 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) = -667.102941511 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 -0.000024073 0.000023856 -0.000015697 2 6 0.000119011 -0.000032368 0.000061410 3 6 -0.000069327 0.000038476 -0.000115889 4 6 0.000061881 0.000006151 0.000122425 5 6 -0.000067873 -0.000033365 -0.000062743 6 6 0.000010448 -0.000000912 -0.000042659 7 6 -0.000104396 -0.000118072 0.000033879 8 6 -0.000003276 0.000007548 0.000001552 9 6 0.000020925 0.000015596 0.000005368 10 6 -0.000020782 -0.000013609 0.000002690 11 1 0.000003208 -0.000002613 0.000002138 12 1 0.000001012 0.000004465 0.000003579 13 1 -0.000007423 -0.000013628 -0.000001006 14 1 -0.000012059 -0.000002062 -0.000001875 15 1 0.000013934 -0.000012432 -0.000000282 16 7 0.000008951 0.000172356 -0.000046895 17 8 0.000027384 0.000009234 -0.000012483 18 8 0.000060240 -0.000065178 0.000051953 19 1 -0.000010621 0.000005604 0.000013238 20 1 0.000004733 0.000022351 0.000004650 21 1 -0.000006197 0.000003655 -0.000011277 22 8 -0.000025175 -0.000021836 0.000006780 23 1 0.000002785 0.000001391 0.000006057 24 1 0.000016691 0.000005393 -0.000004915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172356 RMS 0.000044854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147961 RMS 0.000022049 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 16 18 19 17 20 21 22 DE= -9.38D-07 DEPred=-7.74D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.00D-02 DXMaxT set to 3.91D-01 ITU= 0 1 1 -1 -1 1 1 -1 -1 0 1 1 1 1 -1 1 1 -1 0 1 ITU= 1 0 Eigenvalues --- 0.00267 0.00478 0.00517 0.00723 0.01016 Eigenvalues --- 0.01422 0.01511 0.01781 0.02178 0.02511 Eigenvalues --- 0.02665 0.02967 0.03393 0.03717 0.03965 Eigenvalues --- 0.04382 0.05046 0.05530 0.05656 0.05970 Eigenvalues --- 0.07240 0.07734 0.08124 0.08303 0.09488 Eigenvalues --- 0.09523 0.10811 0.12340 0.15014 0.15371 Eigenvalues --- 0.16174 0.19052 0.19411 0.20117 0.20675 Eigenvalues --- 0.21359 0.22045 0.22956 0.23912 0.24983 Eigenvalues --- 0.25169 0.28203 0.28464 0.28821 0.29448 Eigenvalues --- 0.30603 0.31710 0.31868 0.31883 0.31951 Eigenvalues --- 0.31983 0.32037 0.32133 0.33275 0.33373 Eigenvalues --- 0.33704 0.35883 0.40259 0.43673 0.47699 Eigenvalues --- 0.51357 0.54587 0.60954 0.91504 0.97632 Eigenvalues --- 0.99608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 RFO step: Lambda=-5.55782862D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46819 -0.54518 0.07699 Iteration 1 RMS(Cart)= 0.00082301 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85619 0.00001 0.00011 -0.00004 0.00006 2.85625 R2 2.90127 -0.00001 0.00006 -0.00005 0.00001 2.90128 R3 2.06645 -0.00001 -0.00001 -0.00003 -0.00004 2.06642 R4 2.08127 0.00001 -0.00003 0.00003 -0.00000 2.08126 R5 2.87915 -0.00010 -0.00012 -0.00029 -0.00041 2.87874 R6 2.29107 0.00003 0.00002 0.00005 0.00007 2.29115 R7 2.66422 0.00005 0.00010 0.00000 0.00010 2.66432 R8 2.62084 -0.00000 -0.00007 0.00010 0.00003 2.62087 R9 2.67423 -0.00009 -0.00003 -0.00012 -0.00016 2.67407 R10 2.05772 0.00000 -0.00001 -0.00000 -0.00001 2.05771 R11 2.57755 -0.00000 0.00022 -0.00017 0.00005 2.57760 R12 2.05031 0.00000 0.00001 -0.00000 0.00001 2.05032 R13 2.80196 -0.00002 -0.00008 -0.00020 -0.00028 2.80168 R14 2.05260 -0.00000 0.00003 -0.00004 -0.00001 2.05259 R15 2.82365 0.00001 -0.00008 0.00004 -0.00004 2.82360 R16 2.08732 0.00002 -0.00004 0.00012 0.00008 2.08740 R17 3.02582 0.00015 0.00051 0.00063 0.00114 3.02695 R18 2.82052 -0.00000 -0.00006 0.00004 -0.00003 2.82050 R19 2.90952 0.00001 0.00005 0.00011 0.00016 2.90968 R20 2.07195 -0.00000 0.00001 -0.00006 -0.00005 2.07189 R21 2.08573 -0.00000 0.00002 -0.00001 0.00001 2.08574 R22 2.07238 0.00000 -0.00000 0.00000 0.00000 2.07238 R23 2.06592 -0.00000 -0.00001 -0.00001 -0.00002 2.06590 R24 2.28987 0.00002 -0.00004 -0.00000 -0.00004 2.28984 R25 2.29001 -0.00010 -0.00009 -0.00007 -0.00016 2.28985 A1 1.96051 -0.00002 -0.00001 -0.00032 -0.00032 1.96018 A2 1.88915 0.00000 -0.00005 -0.00004 -0.00009 1.88906 A3 1.86753 0.00001 -0.00005 0.00023 0.00018 1.86771 A4 1.96016 0.00000 0.00005 0.00009 0.00014 1.96030 A5 1.92200 -0.00000 -0.00004 -0.00006 -0.00010 1.92190 A6 1.85940 0.00000 0.00009 0.00013 0.00023 1.85963 A7 2.03461 0.00001 0.00005 -0.00004 0.00001 2.03462 A8 2.17697 -0.00001 -0.00006 -0.00004 -0.00010 2.17686 A9 2.07142 0.00000 0.00003 0.00007 0.00010 2.07151 A10 2.05010 -0.00003 0.00008 -0.00008 -0.00000 2.05010 A11 2.12973 0.00002 -0.00010 0.00009 -0.00001 2.12972 A12 2.10326 0.00000 0.00003 -0.00001 0.00002 2.10328 A13 2.15387 -0.00000 -0.00003 -0.00002 -0.00006 2.15381 A14 2.02958 -0.00001 0.00001 -0.00003 -0.00002 2.02956 A15 2.09966 0.00002 0.00003 0.00004 0.00007 2.09973 A16 2.07471 0.00001 0.00001 0.00002 0.00003 2.07475 A17 2.09545 0.00000 0.00001 0.00001 0.00002 2.09547 A18 2.11268 -0.00001 -0.00003 -0.00003 -0.00006 2.11262 A19 2.10749 0.00002 -0.00008 0.00006 -0.00002 2.10747 A20 2.13571 -0.00002 0.00014 -0.00016 -0.00002 2.13569 A21 2.03985 0.00001 -0.00005 0.00010 0.00005 2.03989 A22 2.06343 -0.00001 0.00013 -0.00002 0.00011 2.06354 A23 1.87309 0.00000 0.00019 0.00014 0.00033 1.87343 A24 1.87635 -0.00002 0.00013 -0.00025 -0.00013 1.87622 A25 1.86808 0.00001 -0.00028 0.00029 0.00001 1.86808 A26 2.00223 0.00003 0.00008 -0.00002 0.00007 2.00229 A27 1.75029 -0.00000 -0.00033 -0.00012 -0.00045 1.74984 A28 2.05930 -0.00002 -0.00000 -0.00012 -0.00012 2.05919 A29 2.11433 -0.00001 0.00011 -0.00006 0.00004 2.11437 A30 2.10808 0.00003 -0.00007 0.00013 0.00006 2.10814 A31 1.96665 -0.00001 -0.00014 0.00010 -0.00004 1.96661 A32 1.93069 0.00001 0.00009 0.00010 0.00019 1.93088 A33 1.85757 0.00001 0.00017 -0.00013 0.00003 1.85760 A34 1.95228 -0.00000 0.00006 -0.00004 0.00002 1.95230 A35 1.92107 -0.00000 -0.00009 -0.00014 -0.00022 1.92085 A36 1.82806 0.00001 -0.00008 0.00010 0.00002 1.82808 A37 1.94508 0.00000 -0.00016 -0.00002 -0.00018 1.94490 A38 1.92112 0.00000 0.00004 0.00001 0.00004 1.92116 A39 1.92159 0.00000 0.00009 -0.00001 0.00008 1.92167 A40 1.90909 -0.00000 -0.00000 0.00004 0.00004 1.90913 A41 1.90127 -0.00000 0.00000 -0.00005 -0.00005 1.90122 A42 1.86379 0.00000 0.00004 0.00003 0.00008 1.86387 A43 1.98453 0.00001 -0.00011 0.00002 -0.00010 1.98444 A44 2.04784 0.00003 0.00000 0.00006 0.00006 2.04790 A45 2.25079 -0.00004 0.00011 -0.00007 0.00004 2.25083 D1 0.51126 0.00001 0.00007 0.00164 0.00171 0.51297 D2 -2.65168 0.00001 0.00099 0.00084 0.00183 -2.64985 D3 2.68544 0.00001 0.00008 0.00151 0.00160 2.68704 D4 -0.47749 0.00000 0.00101 0.00071 0.00172 -0.47578 D5 -1.59995 0.00002 0.00015 0.00176 0.00191 -1.59805 D6 1.52030 0.00001 0.00107 0.00095 0.00203 1.52232 D7 -0.94478 -0.00000 -0.00007 -0.00074 -0.00081 -0.94559 D8 1.17655 -0.00000 -0.00015 -0.00070 -0.00085 1.17570 D9 -3.05656 -0.00000 -0.00002 -0.00066 -0.00068 -3.05724 D10 -3.07922 0.00000 -0.00003 -0.00052 -0.00055 -3.07978 D11 -0.95789 0.00000 -0.00012 -0.00047 -0.00059 -0.95849 D12 1.09219 0.00001 0.00001 -0.00043 -0.00042 1.09177 D13 1.13481 -0.00000 -0.00016 -0.00070 -0.00086 1.13395 D14 -3.02704 -0.00000 -0.00024 -0.00066 -0.00090 -3.02794 D15 -0.97696 0.00000 -0.00011 -0.00062 -0.00073 -0.97769 D16 3.10103 -0.00001 0.00008 -0.00105 -0.00097 3.10007 D17 -0.02597 -0.00002 -0.00041 -0.00148 -0.00190 -0.02787 D18 -0.02056 -0.00001 -0.00079 -0.00029 -0.00108 -0.02164 D19 3.13561 -0.00001 -0.00128 -0.00073 -0.00201 3.13360 D20 -3.13457 -0.00001 -0.00056 -0.00040 -0.00095 -3.13552 D21 -0.00667 -0.00001 -0.00037 -0.00080 -0.00117 -0.00784 D22 -0.00733 -0.00000 -0.00007 0.00003 -0.00004 -0.00737 D23 3.12057 -0.00001 0.00011 -0.00036 -0.00025 3.12032 D24 -3.10536 0.00001 0.00018 0.00118 0.00136 -3.10400 D25 -0.02175 0.00001 0.00085 0.00024 0.00109 -0.02065 D26 0.05125 0.00001 -0.00032 0.00073 0.00041 0.05166 D27 3.13487 0.00000 0.00034 -0.00021 0.00014 3.13500 D28 0.00932 -0.00000 0.00014 -0.00037 -0.00023 0.00909 D29 3.12347 -0.00001 0.00003 -0.00078 -0.00076 3.12271 D30 -3.11805 0.00000 -0.00005 0.00004 -0.00001 -3.11806 D31 -0.00391 -0.00001 -0.00017 -0.00037 -0.00054 -0.00444 D32 -0.05697 0.00000 0.00021 -0.00010 0.00010 -0.05687 D33 3.10258 -0.00000 0.00011 -0.00024 -0.00013 3.10245 D34 3.11235 0.00001 0.00032 0.00031 0.00063 3.11298 D35 -0.01129 0.00001 0.00023 0.00017 0.00040 -0.01089 D36 0.10018 0.00000 -0.00059 0.00086 0.00027 0.10045 D37 -2.01237 -0.00000 -0.00046 0.00037 -0.00009 -2.01246 D38 2.40112 0.00001 -0.00023 0.00056 0.00033 2.40146 D39 -3.05841 0.00000 -0.00049 0.00098 0.00049 -3.05793 D40 1.11222 0.00000 -0.00037 0.00050 0.00013 1.11235 D41 -0.75747 0.00001 -0.00013 0.00068 0.00055 -0.75692 D42 -0.09535 -0.00000 0.00063 -0.00115 -0.00052 -0.09587 D43 3.10400 -0.00000 -0.00004 -0.00021 -0.00025 3.10375 D44 2.01977 -0.00000 0.00074 -0.00074 0.00000 2.01977 D45 -1.06406 0.00000 0.00007 0.00020 0.00027 -1.06379 D46 -2.33868 0.00001 0.00022 -0.00073 -0.00050 -2.33919 D47 0.86067 0.00001 -0.00045 0.00021 -0.00024 0.86044 D48 0.93376 0.00001 -0.00004 -0.00129 -0.00133 0.93243 D49 -2.20080 -0.00001 -0.00053 -0.00127 -0.00180 -2.20259 D50 -3.01553 0.00000 0.00033 -0.00157 -0.00124 -3.01678 D51 0.13309 -0.00002 -0.00016 -0.00155 -0.00171 0.13138 D52 -1.02090 0.00002 -0.00015 -0.00132 -0.00147 -1.02237 D53 2.12773 -0.00001 -0.00065 -0.00129 -0.00194 2.12579 D54 -0.41926 0.00000 -0.00087 0.00070 -0.00017 -0.41943 D55 -2.61910 0.00001 -0.00092 0.00060 -0.00032 -2.61942 D56 1.68788 -0.00000 -0.00095 0.00050 -0.00045 1.68743 D57 2.66274 -0.00000 -0.00018 -0.00027 -0.00045 2.66229 D58 0.46290 0.00001 -0.00023 -0.00038 -0.00060 0.46229 D59 -1.51331 -0.00001 -0.00026 -0.00047 -0.00073 -1.51404 D60 0.89733 -0.00000 0.00044 -0.00039 0.00004 0.89737 D61 -1.23097 -0.00000 0.00050 -0.00042 0.00008 -1.23089 D62 3.02094 -0.00000 0.00045 -0.00046 -0.00001 3.02093 D63 3.08550 -0.00000 0.00050 -0.00021 0.00028 3.08578 D64 0.95719 -0.00000 0.00056 -0.00024 0.00032 0.95751 D65 -1.07408 -0.00000 0.00051 -0.00027 0.00023 -1.07385 D66 -1.17305 0.00000 0.00038 -0.00020 0.00018 -1.17287 D67 2.98183 0.00000 0.00044 -0.00022 0.00022 2.98205 D68 0.95055 0.00000 0.00039 -0.00026 0.00013 0.95068 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006016 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-2.771436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073609 -0.058251 -0.090532 2 6 0 -0.193100 -0.137187 1.414132 3 6 0 1.106303 -0.063227 2.205790 4 6 0 1.012714 -0.083311 3.612435 5 6 0 2.136878 -0.013871 4.469070 6 6 0 3.380117 0.088311 3.917315 7 6 0 3.561733 0.054150 2.446290 8 6 0 2.341800 0.037044 1.583699 9 6 0 2.457987 0.051162 0.095753 10 6 0 1.260540 -0.622152 -0.599628 11 1 0 1.301606 -1.704557 -0.428254 12 1 0 1.345528 -0.469813 -1.678848 13 1 0 3.412463 -0.385304 -0.221365 14 1 0 2.521392 1.111952 -0.202426 15 1 0 4.139990 -0.856085 2.207025 16 7 0 4.634557 1.181548 2.067118 17 8 0 5.673002 1.093269 2.685281 18 8 0 4.313636 1.995595 1.228883 19 1 0 4.278330 0.181169 4.520954 20 1 0 2.000889 -0.015917 5.545495 21 1 0 0.008046 -0.143191 4.028057 22 8 0 -1.239059 -0.232316 2.019844 23 1 0 -0.934944 -0.569315 -0.529465 24 1 0 -0.165482 1.004196 -0.365767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511463 0.000000 3 C 2.581727 1.523365 0.000000 4 C 3.859104 2.507873 1.409898 0.000000 5 C 5.067366 3.844041 2.487359 1.415059 0.000000 6 C 5.292688 4.368598 2.850002 2.393116 1.364008 7 C 4.434390 3.898812 2.469970 2.806473 2.475172 8 C 2.940465 2.546532 1.386905 2.428317 2.893087 9 C 2.540798 2.966793 2.508464 3.804465 4.385572 10 C 1.535291 2.530512 2.864709 4.253615 5.179737 11 H 2.171543 2.843445 3.109710 4.363378 5.247846 12 H 2.169351 3.470524 3.913177 5.315809 6.215385 13 H 3.503824 3.966925 3.363508 4.532992 4.874963 14 H 2.848846 3.397362 3.030350 4.272929 4.820602 15 H 4.865154 4.463312 3.135582 3.514571 3.136659 16 N 5.325353 5.046952 3.743964 4.135894 3.665624 17 O 6.484957 6.127070 4.735201 4.895124 4.112399 18 O 5.020663 4.989363 3.934473 4.571570 4.390335 19 H 6.345274 5.454116 3.934650 3.399942 2.150941 20 H 6.005841 4.679365 3.457767 2.172039 1.084983 21 H 4.120273 2.621660 2.129136 1.088891 2.177876 22 O 2.417076 1.212422 2.358790 2.762070 4.176527 23 H 1.093502 2.124767 3.450280 4.602706 5.893213 24 H 1.101357 2.114605 3.061002 4.289161 5.450961 6 7 8 9 10 6 C 0.000000 7 C 1.482587 0.000000 8 C 2.554701 1.494187 0.000000 9 C 3.931417 2.596785 1.492542 0.000000 10 C 5.039855 3.876918 2.524001 1.539736 0.000000 11 H 5.139899 4.057614 2.857120 2.166645 1.096657 12 H 5.980643 4.711992 3.448721 2.158284 1.093227 13 H 4.165817 2.707727 2.140783 1.096398 2.197715 14 H 4.330995 3.035943 2.092348 1.103724 2.180512 15 H 2.096278 1.104607 2.102308 2.847753 4.027810 16 N 2.488376 1.601795 2.607742 3.146666 4.663567 17 O 2.790191 2.365235 3.664150 4.257694 5.762214 18 O 3.425909 2.411772 2.801776 2.916888 4.417856 19 H 1.086182 2.198608 3.521135 4.786748 5.997729 20 H 2.136376 3.470766 3.976790 5.469290 6.219178 21 H 3.381822 3.894820 3.384343 4.637133 4.818051 22 O 5.003997 4.828201 3.617365 4.177396 3.641648 23 H 6.231057 5.428069 3.945907 3.505406 2.197241 24 H 5.635149 4.764702 3.319979 2.829110 2.175601 11 12 13 14 15 11 H 0.000000 12 H 1.757984 0.000000 13 H 2.497789 2.530537 0.000000 14 H 3.077597 2.462612 1.742453 0.000000 15 H 3.964975 4.801899 2.578373 3.506919 0.000000 16 N 5.066068 5.251377 3.030791 3.101796 2.101456 17 O 6.052358 6.341599 3.967972 4.274558 2.525635 18 O 5.050699 4.831439 2.929848 2.457969 3.019766 19 H 6.075485 6.889315 4.853886 5.124794 2.539548 20 H 6.247094 7.268195 5.948585 5.880613 4.053026 21 H 4.895903 5.870631 5.450345 5.078314 4.571360 22 O 3.823043 4.518497 5.165567 4.570178 5.418329 23 H 2.510214 2.555687 4.362194 3.857444 5.772830 24 H 3.081168 2.485968 3.840996 2.693990 5.349485 16 17 18 19 20 16 N 0.000000 17 O 1.211729 0.000000 18 O 1.211734 2.187044 0.000000 19 H 2.673755 2.479260 3.759138 0.000000 20 H 4.524294 4.784927 5.294159 2.505048 0.000000 21 H 5.196616 5.951773 5.563082 4.310857 2.508035 22 O 6.041574 7.069411 6.035033 6.071912 4.793152 23 H 6.389609 7.534170 6.100668 7.297136 6.769823 24 H 5.384306 6.588226 4.856776 6.656191 6.377837 21 22 23 24 21 H 0.000000 22 O 2.365615 0.000000 23 H 4.673522 2.589407 0.000000 24 H 4.544480 2.893556 1.759206 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 -2.789986 -1.134525 -0.219576 2 6 0 -2.432883 0.334025 -0.238472 3 6 0 -0.968701 0.682438 -0.003056 4 6 0 -0.605634 2.043249 -0.067763 5 6 0 0.717750 2.506405 0.123374 6 6 0 1.703846 1.597868 0.373760 7 6 0 1.387996 0.156370 0.516544 8 6 0 -0.012835 -0.290046 0.250124 9 6 0 -0.382799 -1.733804 0.329944 10 6 0 -1.863213 -1.947977 0.695032 11 1 0 -2.024517 -1.664853 1.742160 12 1 0 -2.097519 -3.012879 0.616104 13 1 0 0.287660 -2.267151 1.014133 14 1 0 -0.171665 -2.165617 -0.663619 15 1 0 1.627302 -0.131724 1.555722 16 7 0 2.514271 -0.664054 -0.273493 17 8 0 3.645107 -0.381163 0.057366 18 8 0 2.140881 -1.460473 -1.106917 19 1 0 2.743954 1.886902 0.493864 20 1 0 0.939687 3.565487 0.044156 21 1 0 -1.406930 2.746035 -0.290700 22 8 0 -3.219023 1.233340 -0.446285 23 1 0 -3.841387 -1.227355 0.066227 24 1 0 -2.713450 -1.498112 -1.256367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1912768 0.5493434 0.4044293 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 880.6420900627 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= 5.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000067 0.000031 -0.000095 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) = -667.102941870 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 -0.000009494 -0.000005558 0.000014259 2 6 0.000000116 0.000023788 0.000011504 3 6 -0.000013031 -0.000008234 -0.000055235 4 6 0.000040949 0.000024971 0.000060325 5 6 -0.000032745 0.000016524 -0.000019105 6 6 -0.000007941 -0.000009160 -0.000006532 7 6 -0.000025940 -0.000058166 -0.000047389 8 6 0.000022510 -0.000004742 0.000029103 9 6 -0.000026471 0.000011396 -0.000029298 10 6 0.000008781 0.000006934 0.000017223 11 1 0.000002582 -0.000001161 -0.000002327 12 1 -0.000000802 0.000002880 -0.000002890 13 1 0.000001554 -0.000020564 0.000006959 14 1 -0.000002697 -0.000003434 0.000003840 15 1 0.000003130 0.000009499 0.000014860 16 7 0.000004839 0.000084458 -0.000019856 17 8 0.000005062 0.000000101 -0.000003218 18 8 0.000018267 -0.000037095 0.000026078 19 1 -0.000008686 -0.000000919 0.000017154 20 1 0.000005405 -0.000002907 0.000001522 21 1 -0.000005230 -0.000013401 -0.000009349 22 8 0.000009672 -0.000020100 0.000001983 23 1 0.000003407 0.000001456 -0.000007733 24 1 0.000006763 0.000003435 -0.000001879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084458 RMS 0.000021768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051148 RMS 0.000010338 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 16 18 19 17 20 21 22 23 DE= -3.59D-07 DEPred=-2.77D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.88D-03 DXMaxT set to 3.91D-01 ITU= 0 0 1 1 -1 -1 1 1 -1 -1 0 1 1 1 1 -1 1 1 -1 0 ITU= 1 1 0 Eigenvalues --- 0.00245 0.00425 0.00554 0.00699 0.00930 Eigenvalues --- 0.01439 0.01494 0.01830 0.02177 0.02542 Eigenvalues --- 0.02672 0.03014 0.03384 0.03741 0.04052 Eigenvalues --- 0.04379 0.05046 0.05592 0.05640 0.05967 Eigenvalues --- 0.07269 0.07710 0.08125 0.08312 0.09482 Eigenvalues --- 0.09549 0.10837 0.12360 0.14962 0.15350 Eigenvalues --- 0.16243 0.18842 0.19102 0.20258 0.20415 Eigenvalues --- 0.21503 0.22203 0.22779 0.24412 0.25144 Eigenvalues --- 0.25551 0.28188 0.28680 0.28841 0.29479 Eigenvalues --- 0.30606 0.31838 0.31867 0.31894 0.31951 Eigenvalues --- 0.31990 0.32041 0.32184 0.33279 0.33364 Eigenvalues --- 0.33793 0.36099 0.39027 0.43473 0.47876 Eigenvalues --- 0.51354 0.54294 0.60264 0.90930 0.97374 Eigenvalues --- 0.99722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 RFO step: Lambda=-1.87737087D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40300 -0.21731 -0.27633 0.09063 Iteration 1 RMS(Cart)= 0.00052347 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85625 -0.00001 0.00006 -0.00006 -0.00000 2.85625 R2 2.90128 -0.00000 0.00001 -0.00001 0.00000 2.90128 R3 2.06642 -0.00000 -0.00001 -0.00000 -0.00002 2.06640 R4 2.08126 0.00000 -0.00001 0.00002 0.00000 2.08127 R5 2.87874 -0.00002 -0.00018 0.00001 -0.00018 2.87857 R6 2.29115 -0.00001 0.00003 -0.00001 0.00002 2.29117 R7 2.66432 0.00002 0.00007 0.00002 0.00010 2.66442 R8 2.62087 0.00000 -0.00002 0.00003 0.00001 2.62088 R9 2.67407 -0.00005 -0.00009 -0.00003 -0.00013 2.67395 R10 2.05771 0.00000 -0.00000 0.00000 -0.00000 2.05771 R11 2.57760 -0.00001 0.00015 -0.00011 0.00004 2.57764 R12 2.05032 0.00000 0.00002 -0.00001 0.00000 2.05032 R13 2.80168 0.00002 -0.00012 0.00011 -0.00001 2.80167 R14 2.05259 0.00000 0.00002 -0.00002 0.00000 2.05259 R15 2.82360 -0.00000 -0.00007 0.00004 -0.00003 2.82358 R16 2.08740 -0.00001 0.00001 -0.00003 -0.00002 2.08738 R17 3.02695 0.00005 0.00064 -0.00002 0.00062 3.02758 R18 2.82050 0.00001 -0.00003 0.00005 0.00003 2.82052 R19 2.90968 -0.00002 0.00005 -0.00003 0.00002 2.90970 R20 2.07189 0.00001 0.00001 -0.00000 0.00001 2.07190 R21 2.08574 -0.00000 0.00001 -0.00003 -0.00002 2.08572 R22 2.07238 0.00000 0.00001 -0.00001 -0.00000 2.07238 R23 2.06590 0.00000 -0.00001 0.00002 0.00000 2.06590 R24 2.28984 0.00000 -0.00005 0.00003 -0.00002 2.28982 R25 2.28985 -0.00005 -0.00012 0.00001 -0.00011 2.28973 A1 1.96018 -0.00000 -0.00013 -0.00004 -0.00016 1.96002 A2 1.88906 0.00001 -0.00002 0.00007 0.00005 1.88911 A3 1.86771 0.00000 0.00003 0.00004 0.00007 1.86778 A4 1.96030 -0.00001 0.00005 -0.00002 0.00003 1.96033 A5 1.92190 -0.00000 -0.00005 -0.00003 -0.00008 1.92182 A6 1.85963 0.00000 0.00012 -0.00002 0.00010 1.85973 A7 2.03462 -0.00000 0.00001 -0.00005 -0.00004 2.03458 A8 2.17686 0.00001 -0.00004 0.00006 0.00002 2.17688 A9 2.07151 -0.00001 0.00004 -0.00001 0.00003 2.07154 A10 2.05010 -0.00002 0.00000 -0.00007 -0.00007 2.05004 A11 2.12972 0.00002 -0.00004 0.00008 0.00004 2.12976 A12 2.10328 0.00000 0.00004 -0.00002 0.00003 2.10331 A13 2.15381 0.00000 -0.00004 0.00003 -0.00001 2.15380 A14 2.02956 -0.00001 -0.00001 -0.00007 -0.00008 2.02948 A15 2.09973 0.00001 0.00005 0.00004 0.00009 2.09983 A16 2.07475 -0.00000 0.00001 -0.00002 -0.00001 2.07473 A17 2.09547 0.00001 0.00002 0.00004 0.00006 2.09553 A18 2.11262 -0.00000 -0.00004 -0.00000 -0.00004 2.11258 A19 2.10747 0.00001 -0.00003 0.00008 0.00005 2.10752 A20 2.13569 -0.00003 0.00001 -0.00014 -0.00013 2.13557 A21 2.03989 0.00001 0.00001 0.00006 0.00008 2.03997 A22 2.06354 -0.00001 0.00007 -0.00007 0.00000 2.06354 A23 1.87343 -0.00000 0.00014 0.00002 0.00015 1.87358 A24 1.87622 -0.00000 0.00006 -0.00016 -0.00010 1.87612 A25 1.86808 0.00001 -0.00014 0.00031 0.00017 1.86826 A26 2.00229 0.00001 0.00007 -0.00011 -0.00004 2.00225 A27 1.74984 0.00000 -0.00026 0.00006 -0.00019 1.74965 A28 2.05919 -0.00000 -0.00003 0.00001 -0.00002 2.05916 A29 2.11437 -0.00002 0.00005 -0.00006 -0.00001 2.11436 A30 2.10814 0.00002 -0.00001 0.00004 0.00003 2.10817 A31 1.96661 0.00001 -0.00006 0.00010 0.00005 1.96665 A32 1.93088 -0.00001 0.00006 -0.00010 -0.00004 1.93083 A33 1.85760 -0.00000 0.00011 -0.00008 0.00003 1.85763 A34 1.95230 -0.00000 -0.00000 -0.00005 -0.00005 1.95226 A35 1.92085 -0.00000 -0.00009 0.00003 -0.00006 1.92079 A36 1.82808 0.00001 -0.00002 0.00010 0.00008 1.82816 A37 1.94490 0.00001 -0.00012 0.00010 -0.00002 1.94488 A38 1.92116 -0.00000 0.00004 -0.00002 0.00002 1.92118 A39 1.92167 -0.00000 0.00007 -0.00006 0.00001 1.92168 A40 1.90913 -0.00000 0.00002 0.00000 0.00002 1.90914 A41 1.90122 -0.00000 -0.00004 0.00000 -0.00004 1.90118 A42 1.86387 0.00000 0.00004 -0.00003 0.00002 1.86388 A43 1.98444 0.00000 -0.00005 -0.00002 -0.00007 1.98437 A44 2.04790 0.00000 0.00002 -0.00001 0.00001 2.04791 A45 2.25083 -0.00000 0.00004 0.00002 0.00006 2.25089 D1 0.51297 0.00000 0.00062 0.00037 0.00098 0.51395 D2 -2.64985 0.00001 0.00115 0.00012 0.00127 -2.64857 D3 2.68704 -0.00000 0.00059 0.00037 0.00095 2.68799 D4 -0.47578 0.00000 0.00112 0.00012 0.00124 -0.47453 D5 -1.59805 0.00000 0.00074 0.00039 0.00113 -1.59692 D6 1.52232 0.00001 0.00127 0.00015 0.00142 1.52375 D7 -0.94559 -0.00000 -0.00034 -0.00006 -0.00040 -0.94599 D8 1.17570 0.00000 -0.00037 -0.00000 -0.00038 1.17532 D9 -3.05724 0.00000 -0.00026 -0.00008 -0.00034 -3.05758 D10 -3.07978 -0.00000 -0.00026 -0.00011 -0.00037 -3.08015 D11 -0.95849 -0.00000 -0.00030 -0.00006 -0.00035 -0.95884 D12 1.09177 -0.00000 -0.00018 -0.00014 -0.00031 1.09145 D13 1.13395 -0.00000 -0.00042 -0.00005 -0.00047 1.13349 D14 -3.02794 0.00000 -0.00045 0.00001 -0.00045 -3.02839 D15 -0.97769 0.00000 -0.00034 -0.00007 -0.00041 -0.97810 D16 3.10007 -0.00001 -0.00028 -0.00039 -0.00067 3.09940 D17 -0.02787 -0.00001 -0.00072 -0.00029 -0.00101 -0.02888 D18 -0.02164 -0.00001 -0.00078 -0.00016 -0.00094 -0.02258 D19 3.13360 -0.00001 -0.00122 -0.00006 -0.00128 3.13232 D20 -3.13552 0.00000 -0.00045 0.00014 -0.00031 -3.13583 D21 -0.00784 0.00001 -0.00045 0.00031 -0.00014 -0.00798 D22 -0.00737 0.00000 -0.00001 0.00004 0.00003 -0.00734 D23 3.12032 0.00001 -0.00001 0.00021 0.00020 3.12052 D24 -3.10400 -0.00000 0.00027 0.00001 0.00028 -3.10372 D25 -0.02065 0.00000 0.00054 -0.00019 0.00035 -0.02030 D26 0.05166 0.00000 -0.00019 0.00011 -0.00008 0.05158 D27 3.13500 0.00000 0.00008 -0.00009 -0.00001 3.13500 D28 0.00909 -0.00000 0.00013 -0.00033 -0.00020 0.00889 D29 3.12271 0.00000 -0.00038 0.00051 0.00013 3.12284 D30 -3.11806 -0.00001 0.00013 -0.00050 -0.00037 -3.11844 D31 -0.00444 -0.00000 -0.00038 0.00033 -0.00005 -0.00449 D32 -0.05687 0.00000 -0.00003 0.00043 0.00041 -0.05646 D33 3.10245 0.00000 -0.00021 0.00043 0.00022 3.10267 D34 3.11298 -0.00000 0.00048 -0.00041 0.00008 3.11305 D35 -0.01089 -0.00000 0.00031 -0.00042 -0.00011 -0.01100 D36 0.10045 -0.00000 -0.00017 -0.00028 -0.00045 0.10000 D37 -2.01246 -0.00001 -0.00014 -0.00067 -0.00081 -2.01327 D38 2.40146 -0.00000 0.00006 -0.00068 -0.00061 2.40084 D39 -3.05793 -0.00000 0.00000 -0.00028 -0.00028 -3.05821 D40 1.11235 -0.00000 0.00002 -0.00066 -0.00064 1.11171 D41 -0.75692 -0.00000 0.00023 -0.00067 -0.00044 -0.75736 D42 -0.09587 0.00000 0.00028 0.00001 0.00028 -0.09559 D43 3.10375 0.00000 0.00000 0.00021 0.00021 3.10396 D44 2.01977 -0.00000 0.00039 0.00024 0.00063 2.02040 D45 -1.06379 -0.00000 0.00012 0.00044 0.00056 -1.06323 D46 -2.33919 0.00001 0.00003 0.00044 0.00048 -2.33871 D47 0.86044 0.00001 -0.00024 0.00065 0.00041 0.86085 D48 0.93243 0.00001 -0.00087 -0.00007 -0.00094 0.93149 D49 -2.20259 -0.00000 -0.00148 0.00016 -0.00132 -2.20392 D50 -3.01678 -0.00001 -0.00065 -0.00042 -0.00107 -3.01785 D51 0.13138 -0.00002 -0.00126 -0.00019 -0.00145 0.12993 D52 -1.02237 0.00001 -0.00093 -0.00007 -0.00100 -1.02337 D53 2.12579 0.00000 -0.00155 0.00017 -0.00138 2.12441 D54 -0.41943 0.00000 -0.00026 0.00053 0.00026 -0.41916 D55 -2.61942 0.00001 -0.00026 0.00059 0.00033 -2.61909 D56 1.68743 0.00000 -0.00033 0.00057 0.00024 1.68767 D57 2.66229 0.00000 0.00002 0.00032 0.00034 2.66262 D58 0.46229 0.00001 0.00002 0.00038 0.00040 0.46269 D59 -1.51404 0.00000 -0.00005 0.00036 0.00031 -1.51373 D60 0.89737 -0.00000 0.00016 -0.00038 -0.00022 0.89715 D61 -1.23089 -0.00000 0.00017 -0.00042 -0.00024 -1.23114 D62 3.02093 -0.00000 0.00014 -0.00039 -0.00025 3.02068 D63 3.08578 -0.00001 0.00019 -0.00047 -0.00028 3.08550 D64 0.95751 -0.00001 0.00021 -0.00051 -0.00030 0.95721 D65 -1.07385 -0.00001 0.00017 -0.00048 -0.00031 -1.07416 D66 -1.17287 0.00000 0.00011 -0.00036 -0.00025 -1.17312 D67 2.98205 -0.00000 0.00013 -0.00040 -0.00027 2.98177 D68 0.95068 0.00000 0.00009 -0.00037 -0.00028 0.95040 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002829 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-9.362814D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073620 -0.057880 -0.090423 2 6 0 -0.193014 -0.137536 1.414208 3 6 0 1.106325 -0.063179 2.205756 4 6 0 1.012700 -0.083093 3.612452 5 6 0 2.136807 -0.013655 4.469052 6 6 0 3.380090 0.088121 3.917272 7 6 0 3.561738 0.054043 2.446256 8 6 0 2.341835 0.036878 1.583646 9 6 0 2.458011 0.050803 0.095684 10 6 0 1.260323 -0.622121 -0.599685 11 1 0 1.301099 -1.704557 -0.428446 12 1 0 1.345302 -0.469656 -1.678889 13 1 0 3.412305 -0.386119 -0.221361 14 1 0 2.521787 1.111523 -0.202632 15 1 0 4.140381 -0.855889 2.206832 16 7 0 4.634532 1.181982 2.067212 17 8 0 5.672517 1.094458 2.686234 18 8 0 4.314030 1.995156 1.228056 19 1 0 4.278259 0.180754 4.521012 20 1 0 2.000876 -0.015679 5.545486 21 1 0 0.007993 -0.143006 4.027974 22 8 0 -1.238879 -0.233813 2.019924 23 1 0 -0.935159 -0.568379 -0.529593 24 1 0 -0.164917 1.004744 -0.365173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511461 0.000000 3 C 2.581615 1.523272 0.000000 4 C 3.859016 2.507785 1.409948 0.000000 5 C 5.067223 3.843888 2.487338 1.414992 0.000000 6 C 5.292546 4.368446 2.849945 2.393066 1.364028 7 C 4.434309 3.898716 2.469946 2.806495 2.475220 8 C 2.940393 2.546486 1.386909 2.428383 2.893122 9 C 2.540788 2.966801 2.508476 3.804538 4.385621 10 C 1.535292 2.530371 2.864722 4.253700 5.179821 11 H 2.171557 2.843115 3.109836 4.363619 5.248146 12 H 2.169360 3.470442 3.913158 5.315858 6.215432 13 H 3.503793 3.966763 3.363441 4.532996 4.874997 14 H 2.848900 3.397715 3.030477 4.273093 4.820671 15 H 4.865388 4.463474 3.135903 3.515021 3.137086 16 N 5.325349 5.047052 3.744044 4.135922 3.665653 17 O 6.485044 6.127015 4.735091 4.894732 4.111885 18 O 5.020440 4.989637 3.934719 4.572007 4.390863 19 H 6.345166 5.453973 3.934600 3.399850 2.150887 20 H 6.005729 4.679258 3.457784 2.172017 1.084985 21 H 4.120085 2.621489 2.129127 1.088891 2.177872 22 O 2.417094 1.212434 2.358735 2.761968 4.176356 23 H 1.093494 2.124799 3.450366 4.602846 5.893313 24 H 1.101359 2.114661 3.060424 4.288551 5.450211 6 7 8 9 10 6 C 0.000000 7 C 1.482581 0.000000 8 C 2.554683 1.494173 0.000000 9 C 3.931432 2.596808 1.492556 0.000000 10 C 5.039916 3.877043 2.524061 1.539747 0.000000 11 H 5.140152 4.057964 2.857314 2.166667 1.096656 12 H 5.980677 4.712078 3.448738 2.158265 1.093229 13 H 4.165840 2.707814 2.140767 1.096402 2.197693 14 H 4.331010 3.035848 2.092376 1.103716 2.180473 15 H 2.096379 1.104595 2.102418 2.847702 4.028141 16 N 2.488549 1.602126 2.607979 3.147019 4.663948 17 O 2.789873 2.365468 3.664371 4.258311 5.762930 18 O 3.426501 2.412027 2.801937 2.916776 4.417680 19 H 1.086182 2.198652 3.521158 4.786828 5.997840 20 H 2.136372 3.470789 3.976831 5.469345 6.219269 21 H 3.381820 3.894837 3.384363 4.637138 4.817998 22 O 5.003843 4.828099 3.617337 4.177404 3.641311 23 H 6.231130 5.428183 3.945987 3.505419 2.197258 24 H 5.634413 4.764023 3.319407 2.828806 2.175544 11 12 13 14 15 11 H 0.000000 12 H 1.757995 0.000000 13 H 2.497670 2.530587 0.000000 14 H 3.077561 2.462433 1.742500 0.000000 15 H 3.965659 4.802133 2.578158 3.506577 0.000000 16 N 5.066773 5.251687 3.031558 3.101749 2.101570 17 O 6.053512 6.342361 3.969228 4.274686 2.526088 18 O 5.050706 4.831043 2.929912 2.457603 3.019373 19 H 6.075773 6.889416 4.854001 5.124875 2.539502 20 H 6.247388 7.268251 5.948603 5.880714 4.053399 21 H 4.895941 5.870552 5.450256 5.078487 4.571804 22 O 3.822184 4.518278 5.165276 4.570809 5.418335 23 H 2.510375 2.555607 4.362187 3.857389 5.773370 24 H 3.081155 2.486054 3.840794 2.693733 5.349089 16 17 18 19 20 16 N 0.000000 17 O 1.211719 0.000000 18 O 1.211675 2.187013 0.000000 19 H 2.674046 2.478955 3.759906 0.000000 20 H 4.524260 4.784211 5.294747 2.504917 0.000000 21 H 5.196637 5.951337 5.563563 4.310810 2.508114 22 O 6.041827 7.069347 6.035741 6.071748 4.793035 23 H 6.389727 7.534451 6.100412 7.297229 6.769961 24 H 5.383551 6.587471 4.855951 6.655493 6.377132 21 22 23 24 21 H 0.000000 22 O 2.365418 0.000000 23 H 4.673532 2.589251 0.000000 24 H 4.543893 2.894150 1.759267 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 -2.789852 -1.134451 -0.220323 2 6 0 -2.432810 0.334121 -0.238562 3 6 0 -0.968660 0.682391 -0.003340 4 6 0 -0.605534 2.043228 -0.068277 5 6 0 0.717764 2.506359 0.123017 6 6 0 1.703742 1.597838 0.374036 7 6 0 1.387894 0.156346 0.516818 8 6 0 -0.012895 -0.290084 0.250280 9 6 0 -0.382960 -1.733817 0.330344 10 6 0 -1.863560 -1.947897 0.694778 11 1 0 -2.025340 -1.664720 1.741818 12 1 0 -2.097848 -3.012800 0.615776 13 1 0 0.287132 -2.266941 1.015072 14 1 0 -0.171399 -2.165949 -0.662980 15 1 0 1.627406 -0.131970 1.555874 16 7 0 2.514418 -0.664101 -0.273509 17 8 0 3.645242 -0.380346 0.056618 18 8 0 2.141027 -1.461471 -1.105937 19 1 0 2.743775 1.886999 0.494482 20 1 0 0.939796 3.565420 0.043741 21 1 0 -1.406856 2.745932 -0.291373 22 8 0 -3.219083 1.233550 -0.445442 23 1 0 -3.841431 -1.227471 0.064734 24 1 0 -2.712434 -1.497861 -1.257112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1912799 0.5493437 0.4044070 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 880.6355498448 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= 5.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000016 0.000006 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) = -667.102941988 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005017 -0.000001755 0.000018412 2 6 -0.000035613 0.000006482 -0.000014205 3 6 0.000013489 -0.000007785 -0.000007659 4 6 0.000011909 0.000017437 0.000004355 5 6 0.000008659 0.000003057 -0.000003786 6 6 -0.000017801 0.000003711 0.000000663 7 6 -0.000007391 -0.000040885 -0.000036926 8 6 0.000012215 0.000004595 0.000033341 9 6 -0.000030324 -0.000000919 -0.000026996 10 6 0.000019084 0.000009675 0.000015852 11 1 0.000000938 -0.000001599 -0.000002204 12 1 -0.000002459 0.000000941 -0.000002231 13 1 0.000002349 -0.000012719 0.000005125 14 1 0.000003433 -0.000001409 0.000004225 15 1 0.000005607 0.000013148 0.000013858 16 7 0.000019495 0.000019660 -0.000003412 17 8 -0.000011553 0.000003226 -0.000004457 18 8 0.000002020 -0.000005654 0.000011523 19 1 -0.000005388 0.000001890 0.000006885 20 1 0.000002279 0.000000782 -0.000000233 21 1 -0.000002787 -0.000008962 -0.000003257 22 8 0.000012765 -0.000006757 -0.000000129 23 1 0.000002500 0.000001037 -0.000006421 24 1 0.000001590 0.000002802 -0.000002323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040885 RMS 0.000012918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019054 RMS 0.000005887 Search for a local minimum. Step number 24 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 16 18 19 17 20 21 22 23 24 DE= -1.18D-07 DEPred=-9.36D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.33D-03 DXMaxT set to 3.91D-01 ITU= 0 0 0 1 1 -1 -1 1 1 -1 -1 0 1 1 1 1 -1 1 1 -1 ITU= 0 1 1 0 Eigenvalues --- 0.00246 0.00377 0.00537 0.00612 0.00956 Eigenvalues --- 0.01429 0.01485 0.01854 0.02175 0.02514 Eigenvalues --- 0.02665 0.02991 0.03376 0.03762 0.03912 Eigenvalues --- 0.04382 0.05038 0.05520 0.05637 0.05980 Eigenvalues --- 0.07084 0.07854 0.08126 0.08389 0.09452 Eigenvalues --- 0.09619 0.10797 0.12350 0.14914 0.15397 Eigenvalues --- 0.16043 0.18377 0.19096 0.20261 0.20322 Eigenvalues --- 0.21538 0.22122 0.22910 0.24560 0.25016 Eigenvalues --- 0.25322 0.28154 0.28761 0.28866 0.29503 Eigenvalues --- 0.30614 0.31810 0.31866 0.31895 0.31948 Eigenvalues --- 0.31991 0.32036 0.32124 0.33279 0.33374 Eigenvalues --- 0.33759 0.35891 0.40308 0.43985 0.48152 Eigenvalues --- 0.51394 0.54513 0.59181 0.90410 0.97721 Eigenvalues --- 0.99693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 RFO step: Lambda=-8.93157000D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.69865 -0.74487 0.04233 0.00314 0.00074 Iteration 1 RMS(Cart)= 0.00052554 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85625 -0.00001 -0.00001 -0.00005 -0.00005 2.85619 R2 2.90128 0.00000 -0.00000 0.00001 0.00001 2.90129 R3 2.06640 -0.00000 -0.00001 -0.00000 -0.00001 2.06639 R4 2.08127 0.00000 0.00000 0.00001 0.00001 2.08128 R5 2.87857 0.00002 -0.00010 0.00008 -0.00003 2.87854 R6 2.29117 -0.00001 0.00001 -0.00001 0.00000 2.29117 R7 2.66442 -0.00000 0.00006 -0.00001 0.00005 2.66447 R8 2.62088 -0.00000 0.00001 -0.00000 0.00000 2.62088 R9 2.67395 -0.00001 -0.00008 0.00001 -0.00007 2.67388 R10 2.05771 0.00000 -0.00000 0.00000 0.00000 2.05771 R11 2.57764 -0.00002 0.00002 -0.00004 -0.00002 2.57762 R12 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R13 2.80167 0.00001 0.00000 -0.00002 -0.00001 2.80166 R14 2.05259 -0.00000 0.00000 -0.00001 -0.00000 2.05258 R15 2.82358 -0.00000 -0.00002 0.00001 -0.00001 2.82357 R16 2.08738 -0.00001 -0.00002 -0.00003 -0.00005 2.08734 R17 3.02758 0.00002 0.00038 0.00002 0.00040 3.02797 R18 2.82052 0.00001 0.00002 0.00002 0.00004 2.82056 R19 2.90970 -0.00002 0.00001 -0.00005 -0.00005 2.90965 R20 2.07190 0.00001 0.00001 0.00001 0.00001 2.07191 R21 2.08572 -0.00000 -0.00001 -0.00000 -0.00001 2.08571 R22 2.07238 0.00000 -0.00000 0.00000 0.00000 2.07238 R23 2.06590 0.00000 0.00000 0.00000 0.00000 2.06591 R24 2.28982 -0.00001 -0.00001 -0.00001 -0.00002 2.28980 R25 2.28973 -0.00001 -0.00007 0.00001 -0.00006 2.28967 A1 1.96002 -0.00000 -0.00010 -0.00002 -0.00012 1.95990 A2 1.88911 0.00000 0.00004 0.00004 0.00008 1.88919 A3 1.86778 0.00000 0.00004 0.00001 0.00005 1.86783 A4 1.96033 -0.00000 0.00002 -0.00002 -0.00001 1.96032 A5 1.92182 -0.00000 -0.00005 0.00001 -0.00004 1.92178 A6 1.85973 -0.00000 0.00006 -0.00001 0.00004 1.85977 A7 2.03458 -0.00001 -0.00003 -0.00005 -0.00008 2.03450 A8 2.17688 0.00001 0.00002 0.00005 0.00007 2.17695 A9 2.07154 -0.00000 0.00001 -0.00000 0.00001 2.07155 A10 2.05004 -0.00001 -0.00005 -0.00002 -0.00007 2.04997 A11 2.12976 0.00001 0.00003 0.00004 0.00007 2.12984 A12 2.10331 -0.00000 0.00002 -0.00002 -0.00000 2.10330 A13 2.15380 0.00000 -0.00000 -0.00000 -0.00001 2.15379 A14 2.02948 -0.00001 -0.00006 -0.00002 -0.00008 2.02940 A15 2.09983 0.00000 0.00006 0.00002 0.00009 2.09991 A16 2.07473 -0.00000 -0.00001 -0.00000 -0.00002 2.07472 A17 2.09553 0.00000 0.00004 -0.00000 0.00004 2.09557 A18 2.11258 -0.00000 -0.00003 -0.00000 -0.00003 2.11255 A19 2.10752 0.00001 0.00004 0.00003 0.00007 2.10759 A20 2.13557 -0.00001 -0.00009 -0.00002 -0.00011 2.13546 A21 2.03997 0.00001 0.00005 -0.00001 0.00004 2.04001 A22 2.06354 -0.00001 -0.00001 -0.00004 -0.00005 2.06349 A23 1.87358 -0.00000 0.00009 0.00001 0.00010 1.87368 A24 1.87612 -0.00001 -0.00007 -0.00013 -0.00020 1.87592 A25 1.86826 0.00001 0.00012 0.00019 0.00031 1.86857 A26 2.00225 0.00001 -0.00003 -0.00001 -0.00004 2.00221 A27 1.74965 -0.00000 -0.00011 0.00001 -0.00010 1.74955 A28 2.05916 0.00001 -0.00001 0.00003 0.00002 2.05919 A29 2.11436 -0.00002 -0.00001 -0.00002 -0.00003 2.11433 A30 2.10817 0.00001 0.00002 -0.00001 0.00001 2.10819 A31 1.96665 0.00001 0.00004 0.00006 0.00010 1.96675 A32 1.93083 -0.00001 -0.00004 -0.00006 -0.00010 1.93074 A33 1.85763 -0.00000 0.00002 -0.00003 -0.00001 1.85762 A34 1.95226 -0.00000 -0.00004 -0.00003 -0.00007 1.95219 A35 1.92079 0.00000 -0.00003 0.00005 0.00002 1.92081 A36 1.82816 0.00000 0.00005 0.00001 0.00006 1.82822 A37 1.94488 0.00001 -0.00001 0.00005 0.00005 1.94492 A38 1.92118 -0.00000 0.00001 -0.00001 0.00000 1.92119 A39 1.92168 -0.00000 0.00000 -0.00004 -0.00003 1.92165 A40 1.90914 -0.00000 0.00001 -0.00000 0.00001 1.90915 A41 1.90118 -0.00000 -0.00003 0.00000 -0.00002 1.90116 A42 1.86388 0.00000 0.00001 -0.00001 -0.00001 1.86387 A43 1.98437 0.00000 -0.00004 0.00000 -0.00004 1.98433 A44 2.04791 0.00000 0.00000 0.00001 0.00002 2.04793 A45 2.25089 -0.00000 0.00004 -0.00002 0.00002 2.25091 D1 0.51395 0.00000 0.00061 0.00021 0.00082 0.51477 D2 -2.64857 0.00000 0.00080 0.00013 0.00093 -2.64764 D3 2.68799 -0.00000 0.00059 0.00020 0.00079 2.68878 D4 -0.47453 -0.00000 0.00078 0.00012 0.00090 -0.47363 D5 -1.59692 0.00000 0.00070 0.00021 0.00091 -1.59601 D6 1.52375 0.00000 0.00089 0.00013 0.00102 1.52476 D7 -0.94599 -0.00000 -0.00024 -0.00006 -0.00030 -0.94629 D8 1.17532 0.00000 -0.00022 -0.00003 -0.00025 1.17507 D9 -3.05758 -0.00000 -0.00021 -0.00007 -0.00028 -3.05786 D10 -3.08015 -0.00000 -0.00024 -0.00008 -0.00031 -3.08046 D11 -0.95884 -0.00000 -0.00022 -0.00005 -0.00027 -0.95911 D12 1.09145 -0.00000 -0.00020 -0.00009 -0.00029 1.09116 D13 1.13349 -0.00000 -0.00029 -0.00005 -0.00034 1.13315 D14 -3.02839 0.00000 -0.00027 -0.00002 -0.00029 -3.02868 D15 -0.97810 -0.00000 -0.00025 -0.00007 -0.00032 -0.97842 D16 3.09940 -0.00001 -0.00042 -0.00025 -0.00067 3.09873 D17 -0.02888 -0.00000 -0.00061 -0.00016 -0.00077 -0.02965 D18 -0.02258 -0.00001 -0.00060 -0.00018 -0.00078 -0.02336 D19 3.13232 -0.00001 -0.00079 -0.00008 -0.00087 3.13144 D20 -3.13583 0.00000 -0.00017 0.00016 -0.00000 -3.13584 D21 -0.00798 0.00001 -0.00004 0.00016 0.00012 -0.00786 D22 -0.00734 0.00000 0.00002 0.00007 0.00009 -0.00725 D23 3.12052 0.00000 0.00015 0.00006 0.00021 3.12073 D24 -3.10372 -0.00000 0.00012 -0.00023 -0.00011 -3.10383 D25 -0.02030 -0.00000 0.00018 -0.00012 0.00006 -0.02025 D26 0.05158 0.00000 -0.00008 -0.00013 -0.00021 0.05137 D27 3.13500 0.00000 -0.00002 -0.00003 -0.00004 3.13495 D28 0.00889 -0.00000 -0.00012 0.00012 -0.00001 0.00888 D29 3.12284 -0.00000 0.00012 -0.00019 -0.00006 3.12277 D30 -3.11844 -0.00000 -0.00026 0.00012 -0.00013 -3.11857 D31 -0.00449 -0.00000 -0.00001 -0.00018 -0.00019 -0.00468 D32 -0.05646 -0.00000 0.00027 -0.00022 0.00005 -0.05641 D33 3.10267 -0.00000 0.00015 -0.00024 -0.00008 3.10259 D34 3.11305 -0.00000 0.00002 0.00008 0.00011 3.11316 D35 -0.01100 -0.00000 -0.00009 0.00007 -0.00003 -0.01103 D36 0.10000 0.00000 -0.00033 0.00015 -0.00018 0.09982 D37 -2.01327 -0.00000 -0.00056 -0.00008 -0.00064 -2.01391 D38 2.40084 0.00000 -0.00044 -0.00004 -0.00048 2.40036 D39 -3.05821 0.00000 -0.00021 0.00017 -0.00005 -3.05826 D40 1.11171 -0.00001 -0.00045 -0.00007 -0.00051 1.11120 D41 -0.75736 -0.00000 -0.00033 -0.00003 -0.00036 -0.75772 D42 -0.09559 -0.00000 0.00022 0.00003 0.00025 -0.09534 D43 3.10396 -0.00000 0.00016 -0.00007 0.00009 3.10405 D44 2.02040 -0.00000 0.00044 0.00017 0.00061 2.02101 D45 -1.06323 -0.00000 0.00038 0.00006 0.00044 -1.06279 D46 -2.33871 0.00001 0.00036 0.00029 0.00065 -2.33805 D47 0.86085 0.00001 0.00030 0.00019 0.00049 0.86133 D48 0.93149 0.00000 -0.00061 0.00044 -0.00016 0.93132 D49 -2.20392 0.00001 -0.00085 0.00059 -0.00026 -2.20418 D50 -3.01785 -0.00001 -0.00070 0.00024 -0.00046 -3.01831 D51 0.12993 -0.00001 -0.00095 0.00039 -0.00055 0.12937 D52 -1.02337 0.00000 -0.00064 0.00047 -0.00017 -1.02354 D53 2.12441 0.00001 -0.00088 0.00062 -0.00026 2.12415 D54 -0.41916 0.00000 0.00020 0.00030 0.00051 -0.41866 D55 -2.61909 0.00000 0.00026 0.00034 0.00060 -2.61849 D56 1.68767 0.00001 0.00020 0.00038 0.00058 1.68825 D57 2.66262 0.00000 0.00026 0.00042 0.00068 2.66330 D58 0.46269 0.00001 0.00032 0.00046 0.00077 0.46346 D59 -1.51373 0.00001 0.00026 0.00049 0.00075 -1.51297 D60 0.89715 0.00000 -0.00016 -0.00020 -0.00036 0.89679 D61 -1.23114 -0.00000 -0.00018 -0.00023 -0.00041 -1.23154 D62 3.02068 -0.00000 -0.00018 -0.00021 -0.00039 3.02029 D63 3.08550 -0.00000 -0.00022 -0.00025 -0.00047 3.08503 D64 0.95721 -0.00000 -0.00023 -0.00028 -0.00051 0.95670 D65 -1.07416 -0.00000 -0.00023 -0.00026 -0.00050 -1.07466 D66 -1.17312 0.00000 -0.00019 -0.00024 -0.00043 -1.17355 D67 2.98177 -0.00000 -0.00021 -0.00026 -0.00047 2.98130 D68 0.95040 0.00000 -0.00021 -0.00025 -0.00045 0.94995 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002568 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-4.458785D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073620 -0.057419 -0.090326 2 6 0 -0.192974 -0.137794 1.414241 3 6 0 1.106395 -0.063361 2.205706 4 6 0 1.012743 -0.083099 3.612431 5 6 0 2.136816 -0.013582 4.469010 6 6 0 3.380088 0.088087 3.917214 7 6 0 3.561821 0.053887 2.446219 8 6 0 2.341929 0.036481 1.583605 9 6 0 2.458095 0.050160 0.095617 10 6 0 1.260074 -0.622087 -0.599778 11 1 0 1.300411 -1.704584 -0.428814 12 1 0 1.345033 -0.469395 -1.678955 13 1 0 3.412114 -0.387478 -0.221295 14 1 0 2.522581 1.110800 -0.202809 15 1 0 4.140993 -0.855697 2.206860 16 7 0 4.634310 1.182466 2.067329 17 8 0 5.672130 1.095480 2.686685 18 8 0 4.313720 1.995322 1.227948 19 1 0 4.278189 0.180847 4.521034 20 1 0 2.000917 -0.015406 5.545449 21 1 0 0.008001 -0.143056 4.027865 22 8 0 -1.238755 -0.234798 2.019988 23 1 0 -0.935380 -0.567273 -0.529799 24 1 0 -0.164314 1.005395 -0.364569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511433 0.000000 3 C 2.581518 1.523259 0.000000 4 C 3.858919 2.507745 1.409977 0.000000 5 C 5.067099 3.843822 2.487326 1.414956 0.000000 6 C 5.292415 4.368372 2.849891 2.393015 1.364017 7 C 4.434285 3.898744 2.469962 2.806531 2.475253 8 C 2.940364 2.546525 1.386911 2.428409 2.893119 9 C 2.540813 2.966861 2.508476 3.804573 4.385641 10 C 1.535296 2.530250 2.864705 4.253750 5.179920 11 H 2.171564 2.842866 3.109976 4.363900 5.248594 12 H 2.169342 3.470344 3.913107 5.315864 6.215478 13 H 3.503774 3.966608 3.363291 4.532889 4.874951 14 H 2.849149 3.398247 3.030707 4.273297 4.820679 15 H 4.865930 4.463956 3.136333 3.515464 3.137389 16 N 5.325166 5.047007 3.743983 4.135787 3.665525 17 O 6.484953 6.126951 4.734997 4.894481 4.111587 18 O 5.019994 4.989507 3.934605 4.571875 4.390796 19 H 6.345050 5.453897 3.934547 3.399759 2.150811 20 H 6.005617 4.679211 3.457796 2.172011 1.084985 21 H 4.119890 2.621345 2.129105 1.088893 2.177895 22 O 2.417112 1.212434 2.358730 2.761906 4.176257 23 H 1.093489 2.124832 3.450472 4.603007 5.893475 24 H 1.101366 2.114679 3.059943 4.287984 5.449496 6 7 8 9 10 6 C 0.000000 7 C 1.482574 0.000000 8 C 2.554637 1.494169 0.000000 9 C 3.931427 2.596835 1.492578 0.000000 10 C 5.040043 3.877252 2.524141 1.539722 0.000000 11 H 5.140690 4.058572 2.857604 2.166654 1.096657 12 H 5.980748 4.712222 3.448770 2.158229 1.093232 13 H 4.165867 2.707923 2.140725 1.096409 2.197628 14 H 4.330803 3.035529 2.092385 1.103709 2.180461 15 H 2.096430 1.104570 2.102632 2.847818 4.028832 16 N 2.488536 1.602335 2.608118 3.147328 4.664262 17 O 2.789713 2.365617 3.664492 4.258679 5.763429 18 O 3.426568 2.412199 2.802054 2.917049 4.417711 19 H 1.086180 2.198673 3.521141 4.786872 5.998037 20 H 2.136345 3.470800 3.976831 5.469367 6.219383 21 H 3.381811 3.894872 3.384355 4.637119 4.817909 22 O 5.003742 4.828099 3.617363 4.177452 3.641060 23 H 6.231267 5.428382 3.946105 3.505430 2.197253 24 H 5.633641 4.763400 3.318950 2.828652 2.175523 11 12 13 14 15 11 H 0.000000 12 H 1.757992 0.000000 13 H 2.497423 2.530673 0.000000 14 H 3.077526 2.462244 1.742540 0.000000 15 H 3.966899 4.802726 2.578067 3.506119 0.000000 16 N 5.067609 5.251917 3.032538 3.101300 2.101651 17 O 6.054636 6.342824 3.970288 4.274233 2.526204 18 O 5.051158 4.830944 2.931029 2.457157 3.019340 19 H 6.076431 6.889564 4.854150 5.124614 2.539419 20 H 6.247868 7.268308 5.948550 5.880727 4.053664 21 H 4.895987 5.870430 5.450054 5.078767 4.572258 22 O 3.821553 4.518094 5.165002 4.571555 5.418682 23 H 2.510465 2.555469 4.362133 3.857505 5.774257 24 H 3.081158 2.486110 3.840762 2.693823 5.348979 16 17 18 19 20 16 N 0.000000 17 O 1.211710 0.000000 18 O 1.211641 2.186986 0.000000 19 H 2.674085 2.478803 3.760053 0.000000 20 H 4.524043 4.783765 5.294610 2.504776 0.000000 21 H 5.196484 5.951059 5.563400 4.310758 2.508201 22 O 6.041834 7.069261 6.035788 6.071627 4.792961 23 H 6.389687 7.534567 6.099969 7.297390 6.770157 24 H 5.382589 6.586528 4.854776 6.654685 6.376408 21 22 23 24 21 H 0.000000 22 O 2.365245 0.000000 23 H 4.673567 2.589206 0.000000 24 H 4.543359 2.894584 1.759298 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 -2.789714 -1.134294 -0.221098 2 6 0 -2.432732 0.334271 -0.238678 3 6 0 -0.968575 0.682369 -0.003329 4 6 0 -0.605330 2.043194 -0.068482 5 6 0 0.717950 2.506237 0.122888 6 6 0 1.703795 1.597673 0.374211 7 6 0 1.387893 0.156219 0.517183 8 6 0 -0.012933 -0.290120 0.250707 9 6 0 -0.383173 -1.733816 0.331050 10 6 0 -1.863995 -1.947788 0.694546 11 1 0 -2.026414 -1.664652 1.741498 12 1 0 -2.098293 -3.012678 0.615356 13 1 0 0.286408 -2.266638 1.016523 14 1 0 -0.170898 -2.166335 -0.661946 15 1 0 1.627824 -0.132183 1.556092 16 7 0 2.514401 -0.664191 -0.273630 17 8 0 3.645278 -0.380186 0.056065 18 8 0 2.140853 -1.461741 -1.105766 19 1 0 2.743821 1.886858 0.494644 20 1 0 0.940136 3.565248 0.043388 21 1 0 -1.406648 2.745866 -0.291704 22 8 0 -3.219002 1.233829 -0.445008 23 1 0 -3.841488 -1.227528 0.063147 24 1 0 -2.711408 -1.497504 -1.257898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1912774 0.5493445 0.4044106 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 880.6333207780 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= 5.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000003 0.000010 0.000029 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) = -667.102942045 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 -0.000003483 0.000003179 0.000009894 2 6 -0.000034659 -0.000005450 -0.000019294 3 6 0.000023773 -0.000002895 0.000021329 4 6 -0.000006999 0.000002655 -0.000026900 5 6 0.000010322 0.000008795 0.000010360 6 6 -0.000006958 0.000004410 0.000009384 7 6 0.000000420 -0.000019392 -0.000021166 8 6 -0.000003367 0.000007486 0.000017383 9 6 -0.000020265 -0.000007023 -0.000009133 10 6 0.000018124 0.000006252 0.000006400 11 1 -0.000001138 -0.000000941 -0.000000622 12 1 -0.000002076 -0.000001301 -0.000001383 13 1 0.000005235 -0.000004397 0.000001154 14 1 0.000007073 0.000001104 0.000003423 15 1 0.000003156 0.000010558 0.000004248 16 7 0.000026969 -0.000006666 0.000002986 17 8 -0.000018273 -0.000000467 -0.000004653 18 8 -0.000009961 0.000008247 -0.000002597 19 1 -0.000000077 0.000000480 0.000000605 20 1 -0.000000480 -0.000002576 -0.000000406 21 1 0.000000837 -0.000002942 0.000003548 22 8 0.000010506 0.000000954 -0.000000304 23 1 0.000000940 -0.000000156 -0.000002935 24 1 0.000000382 0.000000085 -0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034659 RMS 0.000010440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025759 RMS 0.000004618 Search for a local minimum. Step number 25 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 16 18 19 17 20 21 22 23 24 25 DE= -5.68D-08 DEPred=-4.46D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.02D-03 DXMaxT set to 3.91D-01 ITU= 0 0 0 0 1 1 -1 -1 1 1 -1 -1 0 1 1 1 1 -1 1 1 ITU= -1 0 1 1 0 Eigenvalues --- 0.00259 0.00291 0.00497 0.00562 0.00956 Eigenvalues --- 0.01425 0.01504 0.01873 0.02179 0.02499 Eigenvalues --- 0.02662 0.02978 0.03367 0.03623 0.03838 Eigenvalues --- 0.04386 0.05037 0.05548 0.05642 0.05981 Eigenvalues --- 0.07088 0.07847 0.08128 0.08412 0.09420 Eigenvalues --- 0.09601 0.10776 0.12351 0.15038 0.15445 Eigenvalues --- 0.16231 0.18208 0.19087 0.20202 0.20290 Eigenvalues --- 0.21506 0.22104 0.22819 0.23855 0.25139 Eigenvalues --- 0.25371 0.28088 0.28532 0.28838 0.29460 Eigenvalues --- 0.30651 0.31770 0.31871 0.31892 0.31951 Eigenvalues --- 0.31990 0.32037 0.32109 0.33275 0.33378 Eigenvalues --- 0.33768 0.36156 0.40578 0.45076 0.48046 Eigenvalues --- 0.51514 0.55415 0.60724 0.91141 0.98574 Eigenvalues --- 0.99639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 RFO step: Lambda=-3.57075960D-08. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 2.05657 -1.43954 0.38296 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00043500 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85619 -0.00000 -0.00006 0.00001 -0.00004 2.85615 R2 2.90129 0.00001 0.00001 0.00001 0.00002 2.90131 R3 2.06639 0.00000 -0.00000 0.00000 -0.00000 2.06639 R4 2.08128 0.00000 0.00001 -0.00000 0.00001 2.08129 R5 2.87854 0.00003 0.00004 0.00003 0.00007 2.87861 R6 2.29117 -0.00001 -0.00001 -0.00001 -0.00001 2.29115 R7 2.66447 -0.00001 0.00002 -0.00002 -0.00000 2.66447 R8 2.62088 -0.00001 -0.00000 -0.00002 -0.00002 2.62086 R9 2.67388 0.00001 -0.00002 0.00002 0.00000 2.67388 R10 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R11 2.57762 -0.00000 -0.00004 0.00003 -0.00001 2.57761 R12 2.05032 -0.00000 -0.00000 0.00000 0.00000 2.05032 R13 2.80166 0.00001 -0.00001 0.00007 0.00006 2.80172 R14 2.05258 0.00000 -0.00000 0.00001 0.00000 2.05259 R15 2.82357 -0.00001 0.00000 -0.00003 -0.00003 2.82354 R16 2.08734 -0.00001 -0.00004 -0.00001 -0.00005 2.08728 R17 3.02797 0.00000 0.00018 0.00001 0.00019 3.02816 R18 2.82056 -0.00000 0.00004 -0.00002 0.00002 2.82058 R19 2.90965 -0.00001 -0.00006 -0.00001 -0.00006 2.90959 R20 2.07191 0.00001 0.00001 0.00002 0.00003 2.07194 R21 2.08571 0.00000 -0.00001 0.00001 0.00000 2.08571 R22 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R23 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R24 2.28980 -0.00002 -0.00001 -0.00001 -0.00002 2.28977 R25 2.28967 0.00001 -0.00002 0.00001 -0.00001 2.28966 A1 1.95990 -0.00000 -0.00006 0.00001 -0.00005 1.95985 A2 1.88919 0.00000 0.00007 -0.00001 0.00006 1.88926 A3 1.86783 0.00000 0.00002 -0.00000 0.00002 1.86785 A4 1.96032 -0.00000 -0.00002 -0.00001 -0.00003 1.96030 A5 1.92178 -0.00000 -0.00001 0.00000 -0.00001 1.92177 A6 1.85977 -0.00000 0.00001 0.00001 0.00001 1.85979 A7 2.03450 -0.00000 -0.00007 0.00000 -0.00007 2.03444 A8 2.17695 0.00001 0.00007 0.00001 0.00008 2.17703 A9 2.07155 -0.00000 0.00000 -0.00001 -0.00001 2.07154 A10 2.04997 0.00000 -0.00005 0.00003 -0.00001 2.04995 A11 2.12984 -0.00000 0.00006 -0.00003 0.00002 2.12986 A12 2.10330 -0.00000 -0.00001 0.00000 -0.00001 2.10330 A13 2.15379 0.00000 -0.00001 0.00001 0.00000 2.15379 A14 2.02940 0.00000 -0.00005 0.00005 -0.00000 2.02940 A15 2.09991 -0.00000 0.00006 -0.00006 -0.00000 2.09991 A16 2.07472 -0.00000 -0.00001 -0.00000 -0.00001 2.07471 A17 2.09557 0.00000 0.00002 -0.00001 0.00002 2.09559 A18 2.11255 0.00000 -0.00001 0.00001 0.00000 2.11255 A19 2.10759 -0.00000 0.00005 -0.00002 0.00003 2.10762 A20 2.13546 0.00000 -0.00007 0.00003 -0.00004 2.13541 A21 2.04001 0.00000 0.00002 -0.00000 0.00001 2.04003 A22 2.06349 -0.00000 -0.00005 0.00000 -0.00005 2.06344 A23 1.87368 0.00000 0.00005 0.00006 0.00010 1.87379 A24 1.87592 0.00000 -0.00017 0.00003 -0.00014 1.87578 A25 1.86857 0.00001 0.00026 -0.00000 0.00026 1.86883 A26 2.00221 -0.00000 -0.00003 -0.00008 -0.00011 2.00210 A27 1.74955 -0.00000 -0.00003 0.00000 -0.00003 1.74952 A28 2.05919 0.00001 0.00003 0.00002 0.00005 2.05924 A29 2.11433 0.00000 -0.00003 0.00004 0.00002 2.11435 A30 2.10819 -0.00001 0.00000 -0.00007 -0.00007 2.10812 A31 1.96675 0.00000 0.00008 0.00001 0.00009 1.96684 A32 1.93074 -0.00000 -0.00009 0.00001 -0.00008 1.93066 A33 1.85762 -0.00000 -0.00002 -0.00003 -0.00005 1.85757 A34 1.95219 0.00000 -0.00005 0.00001 -0.00004 1.95215 A35 1.92081 0.00000 0.00004 0.00002 0.00007 1.92088 A36 1.82822 -0.00000 0.00003 -0.00003 0.00001 1.82822 A37 1.94492 0.00000 0.00006 -0.00001 0.00005 1.94497 A38 1.92119 -0.00000 -0.00000 -0.00003 -0.00003 1.92116 A39 1.92165 -0.00000 -0.00004 0.00001 -0.00003 1.92162 A40 1.90915 0.00000 0.00000 0.00001 0.00001 1.90917 A41 1.90116 0.00000 -0.00001 0.00002 0.00002 1.90117 A42 1.86387 -0.00000 -0.00001 -0.00000 -0.00002 1.86386 A43 1.98433 -0.00000 -0.00001 -0.00002 -0.00003 1.98430 A44 2.04793 -0.00000 0.00001 -0.00002 -0.00000 2.04792 A45 2.25091 0.00001 0.00000 0.00003 0.00003 2.25094 D1 0.51477 0.00000 0.00049 0.00002 0.00051 0.51528 D2 -2.64764 -0.00000 0.00050 -0.00001 0.00049 -2.64716 D3 2.68878 0.00000 0.00047 0.00002 0.00049 2.68927 D4 -0.47363 -0.00000 0.00048 -0.00002 0.00046 -0.47317 D5 -1.59601 0.00000 0.00053 0.00002 0.00054 -1.59546 D6 1.52476 -0.00000 0.00053 -0.00001 0.00052 1.52528 D7 -0.94629 -0.00000 -0.00016 0.00000 -0.00016 -0.94645 D8 1.17507 0.00000 -0.00012 -0.00001 -0.00013 1.17493 D9 -3.05786 -0.00000 -0.00016 -0.00003 -0.00019 -3.05805 D10 -3.08046 -0.00000 -0.00019 0.00001 -0.00018 -3.08064 D11 -0.95911 -0.00000 -0.00015 -0.00001 -0.00015 -0.95926 D12 1.09116 -0.00000 -0.00019 -0.00002 -0.00021 1.09095 D13 1.13315 -0.00000 -0.00018 0.00001 -0.00017 1.13297 D14 -3.02868 0.00000 -0.00014 -0.00001 -0.00015 -3.02883 D15 -0.97842 -0.00000 -0.00018 -0.00002 -0.00020 -0.97862 D16 3.09873 -0.00000 -0.00046 -0.00001 -0.00046 3.09826 D17 -0.02965 -0.00000 -0.00042 -0.00001 -0.00044 -0.03009 D18 -0.02336 -0.00000 -0.00046 0.00002 -0.00044 -0.02380 D19 3.13144 -0.00000 -0.00043 0.00002 -0.00041 3.13103 D20 -3.13584 0.00000 0.00012 0.00000 0.00012 -3.13571 D21 -0.00786 0.00000 0.00018 -0.00001 0.00017 -0.00769 D22 -0.00725 0.00000 0.00009 0.00001 0.00010 -0.00715 D23 3.12073 0.00000 0.00015 -0.00000 0.00015 3.12088 D24 -3.10383 -0.00000 -0.00022 0.00006 -0.00016 -3.10399 D25 -0.02025 -0.00000 -0.00007 -0.00002 -0.00010 -0.02034 D26 0.05137 -0.00000 -0.00019 0.00006 -0.00013 0.05124 D27 3.13495 -0.00000 -0.00004 -0.00003 -0.00007 3.13489 D28 0.00888 -0.00000 0.00007 -0.00017 -0.00011 0.00878 D29 3.12277 0.00000 -0.00012 0.00020 0.00008 3.12286 D30 -3.11857 -0.00000 0.00000 -0.00016 -0.00016 -3.11873 D31 -0.00468 0.00000 -0.00018 0.00021 0.00003 -0.00465 D32 -0.05641 -0.00000 -0.00010 0.00026 0.00016 -0.05625 D33 3.10259 -0.00000 -0.00017 0.00026 0.00009 3.10267 D34 3.11316 -0.00000 0.00008 -0.00012 -0.00003 3.11313 D35 -0.01103 -0.00000 0.00001 -0.00012 -0.00011 -0.01113 D36 0.09982 0.00000 -0.00001 -0.00019 -0.00021 0.09962 D37 -2.01391 -0.00000 -0.00036 -0.00024 -0.00060 -2.01451 D38 2.40036 -0.00000 -0.00028 -0.00028 -0.00056 2.39980 D39 -3.05826 0.00000 0.00006 -0.00019 -0.00014 -3.05839 D40 1.11120 -0.00000 -0.00030 -0.00024 -0.00053 1.11067 D41 -0.75772 -0.00000 -0.00021 -0.00028 -0.00049 -0.75821 D42 -0.09534 -0.00000 0.00016 0.00003 0.00019 -0.09515 D43 3.10405 -0.00000 0.00001 0.00011 0.00012 3.10417 D44 2.02101 0.00000 0.00040 0.00010 0.00050 2.02151 D45 -1.06279 0.00000 0.00025 0.00019 0.00044 -1.06235 D46 -2.33805 0.00000 0.00051 0.00007 0.00057 -2.33748 D47 0.86133 0.00000 0.00036 0.00015 0.00051 0.86184 D48 0.93132 0.00000 0.00019 0.00041 0.00060 0.93192 D49 -2.20418 0.00001 0.00023 0.00041 0.00064 -2.20354 D50 -3.01831 -0.00001 -0.00007 0.00037 0.00029 -3.01802 D51 0.12937 0.00000 -0.00003 0.00037 0.00034 0.12971 D52 -1.02354 -0.00000 0.00020 0.00033 0.00054 -1.02300 D53 2.12415 0.00001 0.00025 0.00033 0.00058 2.12473 D54 -0.41866 0.00000 0.00043 0.00004 0.00047 -0.41819 D55 -2.61849 0.00000 0.00051 0.00001 0.00052 -2.61798 D56 1.68825 0.00001 0.00052 0.00005 0.00057 1.68883 D57 2.66330 0.00000 0.00059 -0.00005 0.00054 2.66384 D58 0.46346 0.00000 0.00066 -0.00008 0.00059 0.46405 D59 -1.51297 0.00001 0.00068 -0.00003 0.00064 -1.51233 D60 0.89679 -0.00000 -0.00030 -0.00004 -0.00034 0.89645 D61 -1.23154 -0.00000 -0.00034 -0.00000 -0.00034 -1.23188 D62 3.02029 -0.00000 -0.00032 -0.00002 -0.00033 3.01996 D63 3.08503 -0.00000 -0.00039 -0.00001 -0.00040 3.08463 D64 0.95670 -0.00000 -0.00043 0.00003 -0.00040 0.95629 D65 -1.07466 -0.00000 -0.00041 0.00001 -0.00040 -1.07505 D66 -1.17355 0.00000 -0.00036 -0.00002 -0.00038 -1.17393 D67 2.98130 0.00000 -0.00039 0.00002 -0.00038 2.98092 D68 0.94995 -0.00000 -0.00037 0.00000 -0.00037 0.94958 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002216 0.001800 NO RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-1.670209D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073570 -0.057080 -0.090291 2 6 0 -0.192968 -0.137911 1.414226 3 6 0 1.106445 -0.063522 2.205693 4 6 0 1.012779 -0.083101 3.612418 5 6 0 2.136839 -0.013463 4.469006 6 6 0 3.380118 0.088041 3.917200 7 6 0 3.561888 0.053747 2.446179 8 6 0 2.341986 0.036159 1.583609 9 6 0 2.458211 0.049583 0.095614 10 6 0 1.259951 -0.622099 -0.599843 11 1 0 1.299894 -1.704642 -0.429074 12 1 0 1.344916 -0.469262 -1.679001 13 1 0 3.412030 -0.388650 -0.221134 14 1 0 2.523357 1.110162 -0.202888 15 1 0 4.141489 -0.855534 2.206834 16 7 0 4.633966 1.182882 2.067368 17 8 0 5.671981 1.095957 2.686380 18 8 0 4.312839 1.995983 1.228437 19 1 0 4.278201 0.180802 4.521051 20 1 0 2.000947 -0.015245 5.545446 21 1 0 0.008033 -0.143079 4.027848 22 8 0 -1.238706 -0.235209 2.019984 23 1 0 -0.935478 -0.566476 -0.530003 24 1 0 -0.163828 1.005859 -0.364205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511410 0.000000 3 C 2.581476 1.523295 0.000000 4 C 3.858871 2.507764 1.409976 0.000000 5 C 5.067050 3.843849 2.487329 1.414957 0.000000 6 C 5.292354 4.368395 2.849880 2.393006 1.364014 7 C 4.434244 3.898796 2.469977 2.806564 2.475300 8 C 2.940332 2.546564 1.386899 2.428391 2.893106 9 C 2.540837 2.966925 2.508486 3.804575 4.385637 10 C 1.535307 2.530194 2.864717 4.253793 5.180019 11 H 2.171552 2.842717 3.110096 4.364114 5.248977 12 H 2.169332 3.470293 3.913099 5.315878 6.215536 13 H 3.503779 3.966521 3.363172 4.532758 4.874863 14 H 2.849415 3.398700 3.030914 4.273440 4.820635 15 H 4.866316 4.464384 3.136682 3.515842 3.137694 16 N 5.324837 5.046819 3.743803 4.135564 3.665344 17 O 6.484656 6.126862 4.734932 4.894476 4.111666 18 O 5.019432 4.989020 3.934152 4.571253 4.390232 19 H 6.344996 5.453924 3.934541 3.399741 2.150785 20 H 6.005572 4.679240 3.457804 2.172021 1.084985 21 H 4.119845 2.621345 2.129105 1.088895 2.177897 22 O 2.417133 1.212427 2.358749 2.761914 4.176265 23 H 1.093488 2.124856 3.450572 4.603152 5.893645 24 H 1.101370 2.114680 3.059664 4.287630 5.449038 6 7 8 9 10 6 C 0.000000 7 C 1.482606 0.000000 8 C 2.554614 1.494154 0.000000 9 C 3.931401 2.596783 1.492588 0.000000 10 C 5.040147 3.877362 2.524197 1.539689 0.000000 11 H 5.141123 4.059019 2.857839 2.166634 1.096658 12 H 5.980811 4.712284 3.448801 2.158213 1.093234 13 H 4.165821 2.707902 2.140690 1.096426 2.197582 14 H 4.330577 3.035147 2.092355 1.103710 2.180480 15 H 2.096515 1.104543 2.102792 2.847791 4.029291 16 N 2.488512 1.602434 2.608096 3.147394 4.664327 17 O 2.789884 2.365669 3.664443 4.258555 5.763418 18 O 3.426318 2.412282 2.802020 2.917432 4.417814 19 H 1.086183 2.198713 3.521137 4.786865 5.998169 20 H 2.136343 3.470843 3.976820 5.469366 6.219479 21 H 3.381806 3.894907 3.384342 4.637128 4.817913 22 O 5.003744 4.828131 3.617378 4.177500 3.640942 23 H 6.231403 5.428503 3.946175 3.505431 2.197243 24 H 5.633149 4.762955 3.318645 2.828602 2.175527 11 12 13 14 15 11 H 0.000000 12 H 1.757984 0.000000 13 H 2.497237 2.530778 0.000000 14 H 3.077522 2.462156 1.742559 0.000000 15 H 3.967828 4.803097 2.577813 3.505577 0.000000 16 N 5.068141 5.251924 3.033163 3.100648 2.101696 17 O 6.055127 6.342709 3.970526 4.273395 2.526003 18 O 5.051713 4.831066 2.932437 2.456749 3.019565 19 H 6.076919 6.889658 4.854157 5.124333 2.539347 20 H 6.248234 7.268366 5.948448 5.880714 4.053928 21 H 4.896074 5.870416 5.449895 5.079035 4.572651 22 O 3.821205 4.518006 5.164833 4.572122 5.419060 23 H 2.510478 2.555357 4.362093 3.857675 5.774896 24 H 3.081154 2.486159 3.840819 2.694043 5.348905 16 17 18 19 20 16 N 0.000000 17 O 1.211697 0.000000 18 O 1.211635 2.186987 0.000000 19 H 2.674190 2.479143 3.759971 0.000000 20 H 4.523862 4.783881 5.294001 2.504737 0.000000 21 H 5.196240 5.951055 5.562701 4.310740 2.508216 22 O 6.041647 7.069207 6.035265 6.071628 4.792976 23 H 6.389467 7.534409 6.099437 7.297535 6.770342 24 H 5.381701 6.585655 4.853597 6.654176 6.375961 21 22 23 24 21 H 0.000000 22 O 2.365241 0.000000 23 H 4.673702 2.589231 0.000000 24 H 4.543096 2.894818 1.759310 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 -2.789558 -1.134207 -0.221587 2 6 0 -2.432663 0.334361 -0.238745 3 6 0 -0.968479 0.682385 -0.003218 4 6 0 -0.605133 2.043174 -0.068532 5 6 0 0.718172 2.506151 0.122825 6 6 0 1.703911 1.597553 0.374424 7 6 0 1.387927 0.156095 0.517508 8 6 0 -0.012935 -0.290112 0.251088 9 6 0 -0.383265 -1.733780 0.331697 10 6 0 -1.864237 -1.947723 0.694458 11 1 0 -2.027171 -1.664611 1.741339 12 1 0 -2.098535 -3.012605 0.615138 13 1 0 0.285957 -2.266329 1.017760 14 1 0 -0.170356 -2.166600 -0.661032 15 1 0 1.628218 -0.132445 1.556266 16 7 0 2.514245 -0.664265 -0.273830 17 8 0 3.645188 -0.380699 0.055968 18 8 0 2.140441 -1.461260 -1.106373 19 1 0 2.743936 1.886722 0.494937 20 1 0 0.940436 3.565143 0.043278 21 1 0 -1.406405 2.745881 -0.291826 22 8 0 -3.218895 1.233987 -0.444877 23 1 0 -3.841468 -1.227619 0.062093 24 1 0 -2.710641 -1.497284 -1.258392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1912496 0.5493560 0.4044384 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 880.6354192897 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= 5.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000023 0.000000 0.000029 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) = -667.102942068 A.U. after 8 cycles NFock= 8 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 -0.000002992 0.000004246 -0.000000423 2 6 -0.000012649 -0.000007098 -0.000008392 3 6 0.000010325 0.000003441 0.000018178 4 6 -0.000011303 0.000000556 -0.000022355 5 6 0.000012625 -0.000003169 0.000006842 6 6 -0.000000347 0.000007034 0.000001211 7 6 -0.000000178 -0.000003216 0.000006643 8 6 -0.000007876 -0.000006166 -0.000000374 9 6 -0.000005180 -0.000001491 0.000003189 10 6 0.000007134 0.000000866 -0.000000241 11 1 -0.000000165 -0.000000092 0.000000685 12 1 -0.000000681 -0.000001511 0.000000269 13 1 0.000002476 0.000001130 0.000000588 14 1 0.000004891 0.000001260 -0.000000503 15 1 0.000000203 0.000006108 -0.000001090 16 7 0.000021148 -0.000014181 0.000001252 17 8 -0.000013008 0.000001124 -0.000001299 18 8 -0.000009340 0.000008538 -0.000003699 19 1 0.000000763 0.000000955 -0.000002618 20 1 -0.000001739 0.000001433 -0.000000908 21 1 0.000001843 0.000000033 0.000003227 22 8 0.000003088 0.000001933 -0.000000425 23 1 0.000000417 -0.000000377 0.000000442 24 1 0.000000544 -0.000001356 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022355 RMS 0.000006469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014470 RMS 0.000003181 Search for a local minimum. Step number 26 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 16 18 19 17 20 21 22 23 24 25 26 DE= -2.34D-08 DEPred=-1.67D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.17D-03 DXMaxT set to 3.91D-01 ITU= 0 0 0 0 0 1 1 -1 -1 1 1 -1 -1 0 1 1 1 1 -1 1 ITU= 1 -1 0 1 1 0 Eigenvalues --- 0.00229 0.00262 0.00475 0.00554 0.00936 Eigenvalues --- 0.01422 0.01513 0.01900 0.02181 0.02521 Eigenvalues --- 0.02665 0.02997 0.03356 0.03544 0.03872 Eigenvalues --- 0.04385 0.05041 0.05607 0.05642 0.05971 Eigenvalues --- 0.07273 0.07814 0.08128 0.08299 0.09368 Eigenvalues --- 0.09516 0.10834 0.12356 0.15017 0.15392 Eigenvalues --- 0.16403 0.18111 0.19089 0.20220 0.20295 Eigenvalues --- 0.21536 0.22241 0.22926 0.23642 0.25277 Eigenvalues --- 0.25660 0.28044 0.28347 0.28885 0.29518 Eigenvalues --- 0.30666 0.31712 0.31875 0.31891 0.31950 Eigenvalues --- 0.32003 0.32052 0.32093 0.33277 0.33379 Eigenvalues --- 0.33862 0.36535 0.39964 0.43847 0.47899 Eigenvalues --- 0.51487 0.55150 0.61715 0.91484 0.97423 Eigenvalues --- 0.99716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 RFO step: Lambda=-3.57738252D-09. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.49193 -0.60302 0.11109 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018691 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85615 0.00000 -0.00002 0.00000 -0.00001 2.85614 R2 2.90131 0.00000 0.00001 0.00000 0.00001 2.90132 R3 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R4 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 R5 2.87861 0.00001 0.00004 0.00001 0.00005 2.87866 R6 2.29115 -0.00000 -0.00001 -0.00000 -0.00001 2.29115 R7 2.66447 -0.00001 -0.00001 -0.00001 -0.00002 2.66445 R8 2.62086 -0.00000 -0.00001 0.00000 -0.00001 2.62085 R9 2.67388 0.00001 0.00001 0.00002 0.00003 2.67391 R10 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 R11 2.57761 -0.00000 -0.00000 -0.00001 -0.00001 2.57760 R12 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R13 2.80172 -0.00000 0.00003 -0.00004 -0.00001 2.80171 R14 2.05259 -0.00000 0.00000 -0.00001 -0.00000 2.05259 R15 2.82354 -0.00000 -0.00001 0.00002 0.00000 2.82355 R16 2.08728 -0.00000 -0.00002 -0.00001 -0.00003 2.08726 R17 3.02816 -0.00000 0.00005 -0.00000 0.00004 3.02821 R18 2.82058 -0.00000 0.00000 -0.00001 -0.00001 2.82058 R19 2.90959 -0.00000 -0.00003 -0.00000 -0.00003 2.90956 R20 2.07194 0.00000 0.00001 -0.00000 0.00001 2.07195 R21 2.08571 0.00000 0.00000 0.00000 0.00000 2.08571 R22 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 R23 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 R24 2.28977 -0.00001 -0.00001 -0.00000 -0.00001 2.28976 R25 2.28966 0.00001 0.00000 0.00001 0.00001 2.28967 A1 1.95985 -0.00000 -0.00001 -0.00000 -0.00002 1.95983 A2 1.88926 -0.00000 0.00002 -0.00000 0.00002 1.88927 A3 1.86785 0.00000 0.00001 -0.00000 0.00001 1.86786 A4 1.96030 0.00000 -0.00001 0.00001 -0.00000 1.96029 A5 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A6 1.85979 0.00000 0.00000 0.00000 0.00001 1.85979 A7 2.03444 -0.00000 -0.00002 -0.00000 -0.00003 2.03441 A8 2.17703 0.00000 0.00003 0.00000 0.00003 2.17706 A9 2.07154 -0.00000 -0.00001 -0.00000 -0.00001 2.07153 A10 2.04995 0.00001 0.00000 0.00001 0.00001 2.04997 A11 2.12986 -0.00000 0.00000 -0.00001 -0.00000 2.12986 A12 2.10330 -0.00000 -0.00000 -0.00001 -0.00001 2.10328 A13 2.15379 -0.00000 0.00000 -0.00000 -0.00000 2.15379 A14 2.02940 0.00000 0.00001 0.00001 0.00002 2.02942 A15 2.09991 -0.00000 -0.00001 -0.00001 -0.00002 2.09989 A16 2.07471 0.00000 -0.00000 0.00001 0.00000 2.07471 A17 2.09559 -0.00000 0.00000 -0.00002 -0.00001 2.09557 A18 2.11255 0.00000 0.00000 0.00001 0.00001 2.11256 A19 2.10762 -0.00000 0.00001 -0.00001 -0.00000 2.10762 A20 2.13541 0.00000 -0.00001 0.00002 0.00001 2.13542 A21 2.04003 -0.00000 0.00000 -0.00001 -0.00001 2.04002 A22 2.06344 0.00000 -0.00002 0.00001 -0.00001 2.06343 A23 1.87379 0.00000 0.00004 0.00001 0.00005 1.87383 A24 1.87578 0.00000 -0.00005 -0.00001 -0.00006 1.87572 A25 1.86883 0.00000 0.00009 -0.00001 0.00008 1.86891 A26 2.00210 -0.00000 -0.00005 0.00002 -0.00003 2.00207 A27 1.74952 -0.00000 -0.00000 -0.00002 -0.00002 1.74950 A28 2.05924 0.00000 0.00002 -0.00000 0.00002 2.05926 A29 2.11435 0.00001 0.00001 0.00001 0.00002 2.11436 A30 2.10812 -0.00001 -0.00003 0.00000 -0.00003 2.10809 A31 1.96684 0.00000 0.00003 -0.00000 0.00003 1.96687 A32 1.93066 -0.00000 -0.00003 -0.00001 -0.00004 1.93062 A33 1.85757 -0.00000 -0.00002 0.00001 -0.00001 1.85756 A34 1.95215 0.00000 -0.00001 0.00001 -0.00000 1.95214 A35 1.92088 0.00000 0.00003 0.00001 0.00004 1.92092 A36 1.82822 -0.00000 -0.00000 -0.00002 -0.00002 1.82820 A37 1.94497 0.00000 0.00002 -0.00000 0.00002 1.94499 A38 1.92116 -0.00000 -0.00002 -0.00000 -0.00002 1.92114 A39 1.92162 -0.00000 -0.00001 -0.00000 -0.00001 1.92161 A40 1.90917 0.00000 0.00000 -0.00001 -0.00000 1.90916 A41 1.90117 0.00000 0.00001 0.00001 0.00002 1.90119 A42 1.86386 -0.00000 -0.00001 0.00000 -0.00001 1.86385 A43 1.98430 -0.00000 -0.00001 0.00000 -0.00001 1.98429 A44 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 A45 2.25094 0.00001 0.00001 -0.00000 0.00001 2.25096 D1 0.51528 0.00000 0.00016 0.00002 0.00018 0.51546 D2 -2.64716 -0.00000 0.00014 -0.00003 0.00011 -2.64705 D3 2.68927 0.00000 0.00015 0.00002 0.00018 2.68944 D4 -0.47317 -0.00000 0.00013 -0.00002 0.00010 -0.47307 D5 -1.59546 0.00000 0.00017 0.00003 0.00019 -1.59527 D6 1.52528 -0.00000 0.00014 -0.00002 0.00012 1.52540 D7 -0.94645 -0.00000 -0.00005 -0.00001 -0.00006 -0.94651 D8 1.17493 -0.00000 -0.00004 -0.00002 -0.00006 1.17487 D9 -3.05805 -0.00000 -0.00006 -0.00002 -0.00008 -3.05813 D10 -3.08064 0.00000 -0.00005 -0.00001 -0.00006 -3.08071 D11 -0.95926 0.00000 -0.00005 -0.00002 -0.00006 -0.95932 D12 1.09095 -0.00000 -0.00007 -0.00002 -0.00009 1.09086 D13 1.13297 -0.00000 -0.00005 -0.00002 -0.00006 1.13291 D14 -3.02883 -0.00000 -0.00004 -0.00003 -0.00007 -3.02889 D15 -0.97862 -0.00000 -0.00007 -0.00002 -0.00009 -0.97871 D16 3.09826 -0.00000 -0.00015 -0.00004 -0.00019 3.09807 D17 -0.03009 -0.00000 -0.00013 -0.00004 -0.00017 -0.03026 D18 -0.02380 0.00000 -0.00013 0.00000 -0.00012 -0.02393 D19 3.13103 0.00000 -0.00011 0.00001 -0.00010 3.13093 D20 -3.13571 0.00000 0.00006 0.00003 0.00009 -3.13563 D21 -0.00769 0.00000 0.00007 0.00001 0.00008 -0.00760 D22 -0.00715 0.00000 0.00004 0.00003 0.00006 -0.00709 D23 3.12088 0.00000 0.00005 0.00001 0.00006 3.12094 D24 -3.10399 -0.00000 -0.00007 -0.00007 -0.00014 -3.10413 D25 -0.02034 0.00000 -0.00005 0.00004 -0.00001 -0.02036 D26 0.05124 -0.00000 -0.00004 -0.00007 -0.00011 0.05112 D27 3.13489 0.00000 -0.00003 0.00004 0.00002 3.13490 D28 0.00878 0.00000 -0.00005 0.00008 0.00003 0.00881 D29 3.12286 -0.00000 0.00005 -0.00009 -0.00005 3.12281 D30 -3.11873 0.00000 -0.00006 0.00010 0.00004 -3.11869 D31 -0.00465 -0.00000 0.00004 -0.00008 -0.00004 -0.00469 D32 -0.05625 -0.00000 0.00007 -0.00014 -0.00007 -0.05632 D33 3.10267 -0.00000 0.00005 -0.00011 -0.00006 3.10261 D34 3.11313 -0.00000 -0.00003 0.00004 0.00001 3.11314 D35 -0.01113 0.00000 -0.00005 0.00007 0.00002 -0.01111 D36 0.09962 0.00000 -0.00008 0.00009 0.00001 0.09963 D37 -2.01451 -0.00000 -0.00022 0.00010 -0.00013 -2.01464 D38 2.39980 -0.00000 -0.00022 0.00012 -0.00010 2.39970 D39 -3.05839 0.00000 -0.00006 0.00007 0.00000 -3.05839 D40 1.11067 -0.00000 -0.00021 0.00007 -0.00014 1.11053 D41 -0.75821 -0.00000 -0.00020 0.00009 -0.00011 -0.75831 D42 -0.09515 -0.00000 0.00006 0.00002 0.00008 -0.09507 D43 3.10417 -0.00000 0.00005 -0.00010 -0.00005 3.10412 D44 2.02151 0.00000 0.00018 0.00002 0.00020 2.02171 D45 -1.06235 0.00000 0.00017 -0.00009 0.00007 -1.06228 D46 -2.33748 -0.00000 0.00021 0.00000 0.00021 -2.33727 D47 0.86184 -0.00000 0.00020 -0.00011 0.00008 0.86192 D48 0.93192 -0.00000 0.00031 0.00003 0.00034 0.93226 D49 -2.20354 0.00000 0.00034 0.00011 0.00045 -2.20309 D50 -3.01802 -0.00000 0.00020 0.00005 0.00024 -3.01777 D51 0.12971 0.00000 0.00023 0.00013 0.00036 0.13007 D52 -1.02300 -0.00000 0.00028 0.00003 0.00032 -1.02268 D53 2.12473 0.00000 0.00031 0.00011 0.00043 2.12516 D54 -0.41819 0.00000 0.00018 -0.00003 0.00015 -0.41804 D55 -2.61798 -0.00000 0.00019 -0.00003 0.00015 -2.61782 D56 1.68883 0.00000 0.00022 -0.00001 0.00021 1.68903 D57 2.66384 0.00000 0.00019 0.00009 0.00028 2.66412 D58 0.46405 0.00000 0.00020 0.00009 0.00029 0.46434 D59 -1.51233 0.00000 0.00023 0.00011 0.00034 -1.51199 D60 0.89645 -0.00000 -0.00013 0.00002 -0.00011 0.89634 D61 -1.23188 0.00000 -0.00012 0.00002 -0.00010 -1.23198 D62 3.01996 0.00000 -0.00012 0.00002 -0.00010 3.01986 D63 3.08463 -0.00000 -0.00015 0.00001 -0.00014 3.08449 D64 0.95629 0.00000 -0.00014 0.00001 -0.00013 0.95617 D65 -1.07505 -0.00000 -0.00014 0.00001 -0.00013 -1.07518 D66 -1.17393 -0.00000 -0.00014 -0.00001 -0.00014 -1.17407 D67 2.98092 -0.00000 -0.00013 0.00000 -0.00013 2.98079 D68 0.94958 -0.00000 -0.00013 -0.00000 -0.00013 0.94944 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000847 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.502977D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5114 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5353 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1014 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5233 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2124 -DE/DX = 0.0 ! ! R7 R(3,4) 1.41 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.415 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0889 -DE/DX = 0.0 ! ! R11 R(5,6) 1.364 -DE/DX = 0.0 ! ! R12 R(5,20) 1.085 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4826 -DE/DX = 0.0 ! ! R14 R(6,19) 1.0862 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4942 -DE/DX = 0.0 ! ! R16 R(7,15) 1.1045 -DE/DX = 0.0 ! ! R17 R(7,16) 1.6024 -DE/DX = 0.0 ! ! R18 R(8,9) 1.4926 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5397 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0964 -DE/DX = 0.0 ! ! R21 R(9,14) 1.1037 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R24 R(16,17) 1.2117 -DE/DX = 0.0 ! ! R25 R(16,18) 1.2116 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.2909 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.2464 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.0202 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.3167 -DE/DX = 0.0 ! ! A5 A(10,1,24) 110.1094 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.558 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5647 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.7345 -DE/DX = 0.0 ! ! A9 A(3,2,22) 118.6904 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.4538 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.0319 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.51 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.4032 -DE/DX = 0.0 ! ! A14 A(3,4,21) 116.2761 -DE/DX = 0.0 ! ! A15 A(5,4,21) 120.3161 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.872 -DE/DX = 0.0 ! ! A17 A(4,5,20) 120.0684 -DE/DX = 0.0 ! ! A18 A(6,5,20) 121.0405 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.758 -DE/DX = 0.0 ! ! A20 A(5,6,19) 122.3501 -DE/DX = 0.0 ! ! A21 A(7,6,19) 116.8849 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.2266 -DE/DX = 0.0 ! ! A23 A(6,7,15) 107.3601 -DE/DX = 0.0 ! ! A24 A(6,7,16) 107.4742 -DE/DX = 0.0 ! ! A25 A(8,7,15) 107.076 -DE/DX = 0.0 ! ! A26 A(8,7,16) 114.7117 -DE/DX = 0.0 ! ! A27 A(15,7,16) 100.2403 -DE/DX = 0.0 ! ! A28 A(3,8,7) 117.9857 -DE/DX = 0.0 ! ! A29 A(3,8,9) 121.1432 -DE/DX = 0.0 ! ! A30 A(7,8,9) 120.7864 -DE/DX = 0.0 ! ! A31 A(8,9,10) 112.6917 -DE/DX = 0.0 ! ! A32 A(8,9,13) 110.6187 -DE/DX = 0.0 ! ! A33 A(8,9,14) 106.4309 -DE/DX = 0.0 ! ! A34 A(10,9,13) 111.8497 -DE/DX = 0.0 ! ! A35 A(10,9,14) 110.0581 -DE/DX = 0.0 ! ! A36 A(13,9,14) 104.7495 -DE/DX = 0.0 ! ! A37 A(1,10,9) 111.4388 -DE/DX = 0.0 ! ! A38 A(1,10,11) 110.0741 -DE/DX = 0.0 ! ! A39 A(1,10,12) 110.1007 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.3871 -DE/DX = 0.0 ! ! A41 A(9,10,12) 108.9291 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.7912 -DE/DX = 0.0 ! ! A43 A(7,16,17) 113.6918 -DE/DX = 0.0 ! ! A44 A(7,16,18) 117.3374 -DE/DX = 0.0 ! ! A45 A(17,16,18) 128.9696 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 29.5234 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -151.671 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 154.0837 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -27.1107 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -91.4134 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 87.3922 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -54.2277 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 67.3187 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -175.2132 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -176.5079 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -54.9615 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 62.5066 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 64.9146 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -173.539 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -56.0709 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 177.5174 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -1.724 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) -1.3637 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) 179.3949 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -179.6632 -DE/DX = 0.0 ! ! D21 D(2,3,4,21) -0.4404 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.4097 -DE/DX = 0.0 ! ! D23 D(8,3,4,21) 178.8131 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -177.8457 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -1.1657 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 2.9357 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.6157 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.5028 -DE/DX = 0.0 ! ! D29 D(3,4,5,20) 178.9265 -DE/DX = 0.0 ! ! D30 D(21,4,5,6) -178.6899 -DE/DX = 0.0 ! ! D31 D(21,4,5,20) -0.2662 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -3.223 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) 177.7701 -DE/DX = 0.0 ! ! D34 D(20,5,6,7) 178.3692 -DE/DX = 0.0 ! ! D35 D(20,5,6,19) -0.6377 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 5.7076 -DE/DX = 0.0 ! ! D37 D(5,6,7,15) -115.4228 -DE/DX = 0.0 ! ! D38 D(5,6,7,16) 137.4985 -DE/DX = 0.0 ! ! D39 D(19,6,7,8) -175.233 -DE/DX = 0.0 ! ! D40 D(19,6,7,15) 63.6367 -DE/DX = 0.0 ! ! D41 D(19,6,7,16) -43.4421 -DE/DX = 0.0 ! ! D42 D(6,7,8,3) -5.4517 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) 177.8559 -DE/DX = 0.0 ! ! D44 D(15,7,8,3) 115.824 -DE/DX = 0.0 ! ! D45 D(15,7,8,9) -60.8684 -DE/DX = 0.0 ! ! D46 D(16,7,8,3) -133.9278 -DE/DX = 0.0 ! ! D47 D(16,7,8,9) 49.3798 -DE/DX = 0.0 ! ! D48 D(6,7,16,17) 53.3951 -DE/DX = 0.0 ! ! D49 D(6,7,16,18) -126.2535 -DE/DX = 0.0 ! ! D50 D(8,7,16,17) -172.9196 -DE/DX = 0.0 ! ! D51 D(8,7,16,18) 7.4318 -DE/DX = 0.0 ! ! D52 D(15,7,16,17) -58.6135 -DE/DX = 0.0 ! ! D53 D(15,7,16,18) 121.7379 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -23.9603 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -149.999 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 96.7626 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 152.6269 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 26.5882 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -86.6501 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 51.363 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -70.5816 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 173.0308 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 176.7362 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 54.7916 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -61.596 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -67.261 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 170.7944 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 54.4068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073570 -0.057080 -0.090291 2 6 0 -0.192968 -0.137911 1.414226 3 6 0 1.106445 -0.063522 2.205693 4 6 0 1.012779 -0.083101 3.612418 5 6 0 2.136839 -0.013463 4.469006 6 6 0 3.380118 0.088041 3.917200 7 6 0 3.561888 0.053747 2.446179 8 6 0 2.341986 0.036159 1.583609 9 6 0 2.458211 0.049583 0.095614 10 6 0 1.259951 -0.622099 -0.599843 11 1 0 1.299894 -1.704642 -0.429074 12 1 0 1.344916 -0.469262 -1.679001 13 1 0 3.412030 -0.388650 -0.221134 14 1 0 2.523357 1.110162 -0.202888 15 1 0 4.141489 -0.855534 2.206834 16 7 0 4.633966 1.182882 2.067368 17 8 0 5.671981 1.095957 2.686380 18 8 0 4.312839 1.995983 1.228437 19 1 0 4.278201 0.180802 4.521051 20 1 0 2.000947 -0.015245 5.545446 21 1 0 0.008033 -0.143079 4.027848 22 8 0 -1.238706 -0.235209 2.019984 23 1 0 -0.935478 -0.566476 -0.530003 24 1 0 -0.163828 1.005859 -0.364205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511410 0.000000 3 C 2.581476 1.523295 0.000000 4 C 3.858871 2.507764 1.409976 0.000000 5 C 5.067050 3.843849 2.487329 1.414957 0.000000 6 C 5.292354 4.368395 2.849880 2.393006 1.364014 7 C 4.434244 3.898796 2.469977 2.806564 2.475300 8 C 2.940332 2.546564 1.386899 2.428391 2.893106 9 C 2.540837 2.966925 2.508486 3.804575 4.385637 10 C 1.535307 2.530194 2.864717 4.253793 5.180019 11 H 2.171552 2.842717 3.110096 4.364114 5.248977 12 H 2.169332 3.470293 3.913099 5.315878 6.215536 13 H 3.503779 3.966521 3.363172 4.532758 4.874863 14 H 2.849415 3.398700 3.030914 4.273440 4.820635 15 H 4.866316 4.464384 3.136682 3.515842 3.137694 16 N 5.324837 5.046819 3.743803 4.135564 3.665344 17 O 6.484656 6.126862 4.734932 4.894476 4.111666 18 O 5.019432 4.989020 3.934152 4.571253 4.390232 19 H 6.344996 5.453924 3.934541 3.399741 2.150785 20 H 6.005572 4.679240 3.457804 2.172021 1.084985 21 H 4.119845 2.621345 2.129105 1.088895 2.177897 22 O 2.417133 1.212427 2.358749 2.761914 4.176265 23 H 1.093488 2.124856 3.450572 4.603152 5.893645 24 H 1.101370 2.114680 3.059664 4.287630 5.449038 6 7 8 9 10 6 C 0.000000 7 C 1.482606 0.000000 8 C 2.554614 1.494154 0.000000 9 C 3.931401 2.596783 1.492588 0.000000 10 C 5.040147 3.877362 2.524197 1.539689 0.000000 11 H 5.141123 4.059019 2.857839 2.166634 1.096658 12 H 5.980811 4.712284 3.448801 2.158213 1.093234 13 H 4.165821 2.707902 2.140690 1.096426 2.197582 14 H 4.330577 3.035147 2.092355 1.103710 2.180480 15 H 2.096515 1.104543 2.102792 2.847791 4.029291 16 N 2.488512 1.602434 2.608096 3.147394 4.664327 17 O 2.789884 2.365669 3.664443 4.258555 5.763418 18 O 3.426318 2.412282 2.802020 2.917432 4.417814 19 H 1.086183 2.198713 3.521137 4.786865 5.998169 20 H 2.136343 3.470843 3.976820 5.469366 6.219479 21 H 3.381806 3.894907 3.384342 4.637128 4.817913 22 O 5.003744 4.828131 3.617378 4.177500 3.640942 23 H 6.231403 5.428503 3.946175 3.505431 2.197243 24 H 5.633149 4.762955 3.318645 2.828602 2.175527 11 12 13 14 15 11 H 0.000000 12 H 1.757984 0.000000 13 H 2.497237 2.530778 0.000000 14 H 3.077522 2.462156 1.742559 0.000000 15 H 3.967828 4.803097 2.577813 3.505577 0.000000 16 N 5.068141 5.251924 3.033163 3.100648 2.101696 17 O 6.055127 6.342709 3.970526 4.273395 2.526003 18 O 5.051713 4.831066 2.932437 2.456749 3.019565 19 H 6.076919 6.889658 4.854157 5.124333 2.539347 20 H 6.248234 7.268366 5.948448 5.880714 4.053928 21 H 4.896074 5.870416 5.449895 5.079035 4.572651 22 O 3.821205 4.518006 5.164833 4.572122 5.419060 23 H 2.510478 2.555357 4.362093 3.857675 5.774896 24 H 3.081154 2.486159 3.840819 2.694043 5.348905 16 17 18 19 20 16 N 0.000000 17 O 1.211697 0.000000 18 O 1.211635 2.186987 0.000000 19 H 2.674190 2.479143 3.759971 0.000000 20 H 4.523862 4.783881 5.294001 2.504737 0.000000 21 H 5.196240 5.951055 5.562701 4.310740 2.508216 22 O 6.041647 7.069207 6.035265 6.071628 4.792976 23 H 6.389467 7.534409 6.099437 7.297535 6.770342 24 H 5.381701 6.585655 4.853597 6.654176 6.375961 21 22 23 24 21 H 0.000000 22 O 2.365241 0.000000 23 H 4.673702 2.589231 0.000000 24 H 4.543096 2.894818 1.759310 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 -2.789558 -1.134207 -0.221587 2 6 0 -2.432663 0.334361 -0.238745 3 6 0 -0.968479 0.682385 -0.003218 4 6 0 -0.605133 2.043174 -0.068532 5 6 0 0.718172 2.506151 0.122825 6 6 0 1.703911 1.597553 0.374424 7 6 0 1.387927 0.156095 0.517508 8 6 0 -0.012935 -0.290112 0.251088 9 6 0 -0.383265 -1.733780 0.331697 10 6 0 -1.864237 -1.947723 0.694458 11 1 0 -2.027171 -1.664611 1.741339 12 1 0 -2.098535 -3.012605 0.615138 13 1 0 0.285957 -2.266329 1.017760 14 1 0 -0.170356 -2.166600 -0.661032 15 1 0 1.628218 -0.132445 1.556266 16 7 0 2.514245 -0.664265 -0.273830 17 8 0 3.645188 -0.380699 0.055968 18 8 0 2.140441 -1.461260 -1.106373 19 1 0 2.743936 1.886722 0.494937 20 1 0 0.940436 3.565143 0.043278 21 1 0 -1.406405 2.745881 -0.291826 22 8 0 -3.218895 1.233987 -0.444877 23 1 0 -3.841468 -1.227619 0.062093 24 1 0 -2.710641 -1.497284 -1.258392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1912496 0.5493560 0.4044384 ********************************************************************** 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 -- -19.37529 -19.37261 -19.30215 -14.76302 -10.45830 Alpha occ. eigenvalues -- -10.45015 -10.44100 -10.43977 -10.43608 -10.40724 Alpha occ. eigenvalues -- -10.40601 -10.37360 -10.34865 -10.34211 -1.41810 Alpha occ. eigenvalues -- -1.25364 -1.20406 -1.08884 -1.00854 -0.99665 Alpha occ. eigenvalues -- -0.94295 -0.90054 -0.87021 -0.81386 -0.80653 Alpha occ. eigenvalues -- -0.77754 -0.73746 -0.72882 -0.70806 -0.69600 Alpha occ. eigenvalues -- -0.69430 -0.67476 -0.64828 -0.64501 -0.62767 Alpha occ. eigenvalues -- -0.59867 -0.59222 -0.58580 -0.57674 -0.57137 Alpha occ. eigenvalues -- -0.56405 -0.53208 -0.52021 -0.50317 -0.49489 Alpha occ. eigenvalues -- -0.49300 -0.47992 -0.47756 -0.46231 -0.40996 Alpha virt. eigenvalues -- -0.32602 -0.24372 -0.23211 -0.16789 -0.10839 Alpha virt. eigenvalues -- -0.08619 -0.05964 -0.04849 -0.03220 -0.01796 Alpha virt. eigenvalues -- -0.01019 -0.00229 0.01218 0.01511 0.02562 Alpha virt. eigenvalues -- 0.03236 0.03579 0.05302 0.05928 0.07823 Alpha virt. eigenvalues -- 0.08736 0.09178 0.11266 0.13566 0.15797 Alpha virt. eigenvalues -- 0.18630 0.20223 0.23128 0.27702 0.30548 Alpha virt. eigenvalues -- 0.31001 0.32334 0.33708 0.34704 0.36150 Alpha virt. eigenvalues -- 0.36530 0.37837 0.38320 0.40044 0.40593 Alpha virt. eigenvalues -- 0.41601 0.42721 0.44845 0.45175 0.47102 Alpha virt. eigenvalues -- 0.47426 0.50366 0.52543 0.53634 0.55279 Alpha virt. eigenvalues -- 0.56122 0.56774 0.58334 0.60308 0.62328 Alpha virt. eigenvalues -- 0.63548 0.64070 0.65008 0.65600 0.67160 Alpha virt. eigenvalues -- 0.68438 0.68608 0.69767 0.71012 0.74104 Alpha virt. eigenvalues -- 0.74648 0.75593 0.76170 0.78012 0.78337 Alpha virt. eigenvalues -- 0.79935 0.81215 0.82144 0.84609 0.85099 Alpha virt. eigenvalues -- 0.86794 0.87908 0.89647 0.90723 0.93704 Alpha virt. eigenvalues -- 0.95030 0.96580 1.00037 1.01661 1.03762 Alpha virt. eigenvalues -- 1.08838 1.10783 1.13040 1.17014 1.18897 Alpha virt. eigenvalues -- 1.19566 1.22120 1.24278 1.25067 1.26679 Alpha virt. eigenvalues -- 1.28868 1.32037 1.34563 1.37238 1.41094 Alpha virt. eigenvalues -- 1.43162 1.47037 1.49432 1.52220 1.52710 Alpha virt. eigenvalues -- 1.54761 1.57249 1.58307 1.59197 1.61227 Alpha virt. eigenvalues -- 1.62972 1.63927 1.65209 1.66732 1.69725 Alpha virt. eigenvalues -- 1.70970 1.71824 1.73060 1.75192 1.75783 Alpha virt. eigenvalues -- 1.78449 1.78525 1.81235 1.84463 1.85070 Alpha virt. eigenvalues -- 1.85864 1.89049 1.91005 1.91577 1.94915 Alpha virt. eigenvalues -- 1.97203 1.98994 2.01055 2.02082 2.05035 Alpha virt. eigenvalues -- 2.06885 2.09909 2.13226 2.15519 2.19445 Alpha virt. eigenvalues -- 2.22647 2.24059 2.26186 2.27902 2.32656 Alpha virt. eigenvalues -- 2.35282 2.37503 2.39738 2.40620 2.42468 Alpha virt. eigenvalues -- 2.44778 2.47945 2.50376 2.53923 2.54765 Alpha virt. eigenvalues -- 2.56867 2.61024 2.65669 2.69269 2.71401 Alpha virt. eigenvalues -- 2.76531 2.81243 2.85525 2.88952 2.98371 Alpha virt. eigenvalues -- 3.13190 3.49280 3.66107 3.69934 3.80697 Alpha virt. eigenvalues -- 3.88069 3.95694 3.97827 4.04325 4.14394 Alpha virt. eigenvalues -- 4.19774 4.23783 4.33013 4.42111 4.55765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.297795 0.343924 -0.120278 0.010258 -0.000088 0.000004 2 C 0.343924 4.542071 0.243991 -0.038496 0.005924 -0.000416 3 C -0.120278 0.243991 5.152162 0.416418 -0.036818 -0.025021 4 C 0.010258 -0.038496 0.416418 5.070373 0.421373 -0.010582 5 C -0.000088 0.005924 -0.036818 0.421373 4.881589 0.548790 6 C 0.000004 -0.000416 -0.025021 -0.010582 0.548790 4.963082 7 C -0.000410 0.004531 -0.008552 -0.048166 -0.032664 0.339248 8 C -0.017513 -0.022636 0.496607 -0.051222 -0.018454 -0.042232 9 C -0.035282 -0.021293 -0.039583 0.007710 -0.000012 0.004396 10 C 0.313197 -0.024589 -0.000398 -0.000793 -0.000006 -0.000110 11 H -0.039292 -0.002177 0.001302 -0.000188 0.000001 -0.000012 12 H -0.024752 0.002631 0.000248 0.000019 0.000000 0.000001 13 H 0.003722 0.000214 0.003088 -0.000157 -0.000018 0.000351 14 H -0.003390 0.000504 -0.003687 -0.000379 0.000029 -0.000127 15 H 0.000016 -0.000113 -0.000942 0.000408 -0.001399 -0.023654 16 N -0.000004 -0.000007 0.001156 -0.000381 0.001392 -0.032793 17 O -0.000000 0.000000 -0.000074 -0.000009 0.000929 0.003050 18 O -0.000012 0.000003 -0.000649 0.000071 0.000037 0.000257 19 H -0.000000 0.000003 0.000309 0.003476 -0.020935 0.353994 20 H 0.000001 -0.000044 0.003089 -0.034096 0.374105 -0.037442 21 H 0.000890 -0.006846 -0.040936 0.346271 -0.031908 0.004039 22 O -0.073305 0.573523 -0.092589 0.002361 0.001142 -0.000017 23 H 0.358445 -0.021645 0.005248 -0.000143 0.000001 -0.000000 24 H 0.360937 -0.026889 0.002026 -0.000370 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000410 -0.017513 -0.035282 0.313197 -0.039292 -0.024752 2 C 0.004531 -0.022636 -0.021293 -0.024589 -0.002177 0.002631 3 C -0.008552 0.496607 -0.039583 -0.000398 0.001302 0.000248 4 C -0.048166 -0.051222 0.007710 -0.000793 -0.000188 0.000019 5 C -0.032664 -0.018454 -0.000012 -0.000006 0.000001 0.000000 6 C 0.339248 -0.042232 0.004396 -0.000110 -0.000012 0.000001 7 C 5.475688 0.268084 -0.065201 0.004387 -0.000137 -0.000111 8 C 0.268084 4.967249 0.354043 -0.028088 -0.003655 0.003988 9 C -0.065201 0.354043 5.197978 0.320871 -0.039070 -0.028348 10 C 0.004387 -0.028088 0.320871 5.074032 0.381982 0.377637 11 H -0.000137 -0.003655 -0.039070 0.381982 0.541478 -0.027689 12 H -0.000111 0.003988 -0.028348 0.377637 -0.027689 0.504651 13 H -0.000711 -0.039983 0.374229 -0.028748 -0.002714 -0.001866 14 H -0.001729 -0.023376 0.347832 -0.025889 0.004190 -0.004147 15 H 0.338213 -0.019393 -0.001828 -0.000181 0.000079 -0.000002 16 N 0.174463 -0.022608 -0.002374 0.000071 -0.000001 -0.000000 17 O -0.101169 0.004804 0.000020 0.000000 0.000000 -0.000000 18 O -0.089378 0.003060 -0.000878 0.000459 -0.000003 0.000002 19 H -0.037371 0.003077 -0.000077 0.000001 0.000000 -0.000000 20 H 0.004478 0.000141 0.000004 -0.000000 -0.000000 0.000000 21 H 0.000068 0.005320 -0.000117 -0.000041 -0.000004 0.000000 22 O -0.000078 0.004558 0.000123 0.002315 0.000066 -0.000050 23 H 0.000008 0.000129 0.003612 -0.025748 -0.002794 -0.001916 24 H -0.000011 -0.000226 -0.002347 -0.036823 0.004580 -0.004684 13 14 15 16 17 18 1 C 0.003722 -0.003390 0.000016 -0.000004 -0.000000 -0.000012 2 C 0.000214 0.000504 -0.000113 -0.000007 0.000000 0.000003 3 C 0.003088 -0.003687 -0.000942 0.001156 -0.000074 -0.000649 4 C -0.000157 -0.000379 0.000408 -0.000381 -0.000009 0.000071 5 C -0.000018 0.000029 -0.001399 0.001392 0.000929 0.000037 6 C 0.000351 -0.000127 -0.023654 -0.032793 0.003050 0.000257 7 C -0.000711 -0.001729 0.338213 0.174463 -0.101169 -0.089378 8 C -0.039983 -0.023376 -0.019393 -0.022608 0.004804 0.003060 9 C 0.374229 0.347832 -0.001828 -0.002374 0.000020 -0.000878 10 C -0.028748 -0.025889 -0.000181 0.000071 0.000000 0.000459 11 H -0.002714 0.004190 0.000079 -0.000001 0.000000 -0.000003 12 H -0.001866 -0.004147 -0.000002 -0.000000 -0.000000 0.000002 13 H 0.511804 -0.023588 0.000958 0.000133 -0.000129 -0.000667 14 H -0.023588 0.474855 0.000427 0.000092 0.000059 0.007437 15 H 0.000958 0.000427 0.431583 -0.020600 -0.000444 0.000676 16 N 0.000133 0.000092 -0.020600 5.825001 0.262467 0.316450 17 O -0.000129 0.000059 -0.000444 0.262467 8.184421 -0.082726 18 O -0.000667 0.007437 0.000676 0.316450 -0.082726 8.145941 19 H -0.000001 0.000000 -0.000534 -0.004352 0.011275 0.000201 20 H -0.000000 -0.000000 -0.000117 -0.000029 0.000003 0.000001 21 H 0.000002 0.000001 0.000017 0.000002 -0.000000 -0.000000 22 O 0.000002 -0.000000 0.000001 0.000000 -0.000000 -0.000000 23 H -0.000094 -0.000027 -0.000000 -0.000000 0.000000 0.000000 24 H 0.000000 0.003771 0.000001 0.000000 0.000000 -0.000002 19 20 21 22 23 24 1 C -0.000000 0.000001 0.000890 -0.073305 0.358445 0.360937 2 C 0.000003 -0.000044 -0.006846 0.573523 -0.021645 -0.026889 3 C 0.000309 0.003089 -0.040936 -0.092589 0.005248 0.002026 4 C 0.003476 -0.034096 0.346271 0.002361 -0.000143 -0.000370 5 C -0.020935 0.374105 -0.031908 0.001142 0.000001 0.000002 6 C 0.353994 -0.037442 0.004039 -0.000017 -0.000000 0.000000 7 C -0.037371 0.004478 0.000068 -0.000078 0.000008 -0.000011 8 C 0.003077 0.000141 0.005320 0.004558 0.000129 -0.000226 9 C -0.000077 0.000004 -0.000117 0.000123 0.003612 -0.002347 10 C 0.000001 -0.000000 -0.000041 0.002315 -0.025748 -0.036823 11 H 0.000000 -0.000000 -0.000004 0.000066 -0.002794 0.004580 12 H -0.000000 0.000000 0.000000 -0.000050 -0.001916 -0.004684 13 H -0.000001 -0.000000 0.000002 0.000002 -0.000094 0.000000 14 H 0.000000 -0.000000 0.000001 -0.000000 -0.000027 0.003771 15 H -0.000534 -0.000117 0.000017 0.000001 -0.000000 0.000001 16 N -0.004352 -0.000029 0.000002 0.000000 -0.000000 0.000000 17 O 0.011275 0.000003 -0.000000 -0.000000 0.000000 0.000000 18 O 0.000201 0.000001 -0.000000 -0.000000 0.000000 -0.000002 19 H 0.435001 -0.003704 -0.000092 0.000000 0.000000 -0.000000 20 H -0.003704 0.463040 -0.003074 0.000006 -0.000000 -0.000000 21 H -0.000092 -0.003074 0.443746 0.022007 -0.000017 -0.000027 22 O 0.000000 0.000006 0.022007 7.963507 0.001870 -0.000437 23 H 0.000000 -0.000000 -0.000017 0.001870 0.477149 -0.017924 24 H -0.000000 -0.000000 -0.000027 -0.000437 -0.017924 0.509256 Mulliken charges: 1 1 C -0.374863 2 C 0.447831 3 C 0.043884 4 C -0.093757 5 C -0.093012 6 C -0.044807 7 C -0.223480 8 C 0.178324 9 C -0.374409 10 C -0.303540 11 H 0.184058 12 H 0.204388 13 H 0.204171 14 H 0.247143 15 H 0.296829 16 N 0.501923 17 O -0.282476 18 O -0.300280 19 H 0.259728 20 H 0.233638 21 H 0.260697 22 O -0.405004 23 H 0.223846 24 H 0.209167 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058150 2 C 0.447831 3 C 0.043884 4 C 0.166940 5 C 0.140626 6 C 0.214922 7 C 0.073349 8 C 0.178324 9 C 0.076906 10 C 0.084906 16 N 0.501923 17 O -0.282476 18 O -0.300280 22 O -0.405004 Electronic spatial extent (au): = 2648.6491 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7945 Y= 1.6894 Z= 2.3841 Tot= 3.0281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.8870 YY= -55.9992 ZZ= -74.1784 XY= 13.3592 XZ= 2.7004 YZ= -1.3696 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1988 YY= 11.6890 ZZ= -6.4902 XY= 13.3592 XZ= 2.7004 YZ= -1.3696 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1142 YYY= 27.8034 ZZZ= -1.9141 XYY= 7.3193 XXY= -13.4559 XXZ= 10.1135 XZZ= 4.5182 YZZ= -4.8619 YYZ= 2.1168 XYZ= -3.6395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2114.0625 YYYY= -841.9023 ZZZZ= -179.1601 XXXY= 108.1606 XXXZ= -13.3508 YYYX= 20.5902 YYYZ= -5.3516 ZZZX= 5.3299 ZZZY= 0.7727 XXYY= -476.8677 XXZZ= -359.2638 YYZZ= -205.1579 XXYZ= 5.8027 YYXZ= 6.9426 ZZXY= -4.2948 N-N= 8.806354192897D+02 E-N=-3.297952489598D+03 KE= 6.609684817176D+02 B after Tr= 0.053357 -0.063842 -0.052556 Rot= 0.999765 0.011505 0.012158 -0.013754 Ang= 2.48 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 N,7,B15,8,A14,3,D13,0 O,16,B16,7,A15,8,D14,0 O,16,B17,7,A16,8,D15,0 H,6,B18,5,A17,4,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=1.51140983 B2=1.5232951 B3=1.40997605 B4=1.41495716 B5=1.36401401 B6=1.4826056 B7=1.3868988 B8=1.49258808 B9=1.53530666 B10=1.09665782 B11=1.09323429 B12=1.09642557 B13=1.10370967 B14=1.10454272 B15=1.60243433 B16=1.21169662 B17=1.211635 B18=1.08618282 B19=1.08498499 B20=1.08889508 B21=1.21242659 B22=1.0934879 B23=1.10137002 A1=116.56465501 A2=117.45375362 A3=123.40323136 A4=118.87198454 A5=120.75799963 A6=120.5099514 A7=121.14321886 A8=112.29089309 A9=110.07409458 A10=110.10073199 A11=111.84974215 A12=110.05810041 A13=107.07602679 A14=114.71169023 A15=113.69181931 A16=117.33742667 A17=122.35013997 A18=121.04046469 A19=120.31607983 A20=118.69040008 A21=108.24639464 A22=107.02018238 D1=177.5173844 D2=-179.66318413 D3=0.50281355 D4=-3.22298183 D5=-0.40966108 D6=179.61571295 D7=29.5234495 D8=67.31869862 D9=-175.21323757 D10=176.73620969 D11=-67.26096597 D12=115.82400075 D13=-133.92778575 D14=-172.91958455 D15=7.43183531 D16=177.77005741 D17=178.3692113 D18=-178.68989881 D19=-1.36368122 D20=154.08370971 D21=-91.4133512 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C10H10N1O3(1+)\BESSELMAN\10 -Feb-2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H10O3N(+ 1) meta-arenium 3\\1,1\C,-0.0735702893,-0.0570802897,-0.0902908688\C,- 0.1929681521,-0.1379107262,1.414225752\C,1.1064446494,-0.0635224744,2. 2056932067\C,1.0127786997,-0.0831012533,3.6124184238\C,2.1368392328,-0 .0134632571,4.4690059691\C,3.380117783,0.0880411864,3.9172002862\C,3.5 618882496,0.0537465083,2.4461793025\C,2.341986457,0.0361589554,1.58360 93379\C,2.4582107877,0.0495826817,0.0956137486\C,1.2599505249,-0.62209 8503,-0.5998428249\H,1.2998939148,-1.704642301,-0.4290744676\H,1.34491 64378,-0.4692619938,-1.6790012921\H,3.4120303402,-0.3886503282,-0.2211 339805\H,2.5233570117,1.1101615436,-0.2028883222\H,4.1414888094,-0.855 5342681,2.2068337945\N,4.6339655219,1.1828823978,2.0673676957\O,5.6719 812016,1.0959573266,2.6863799552\O,4.3128387741,1.9959829653,1.2284371 609\H,4.2782010369,0.1808016451,4.5210505082\H,2.0009469139,-0.0152451 619,5.5454457164\H,0.0080334173,-0.1430792278,4.0278483818\O,-1.238706 2436,-0.2352093588,2.0199839945\H,-0.9354782057,-0.5664757331,-0.53000 30543\H,-0.1638284565,1.0058593555,-0.3642045503\\Version=ES64L-G16Rev C.01\State=1-A\HF=-667.1029421\RMSD=5.810e-09\RMSF=6.469e-06\Dipole=0. 3324737,-0.9128289,0.6895749\Quadrupole=-7.1498479,-6.2960812,13.44592 92,-3.0315449,3.9088959,0.5869226\PG=C01 [X(C10H10N1O3)]\\@ The archive entry for this job was punched. A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 3 hours 15 minutes 6.4 seconds. Elapsed time: 0 days 0 hours 16 minutes 22.3 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 11:01:43 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-13362/572038/Gau-3920.chk" ---------------------------- C10H10O3N(+1) meta-arenium 3 ---------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0735702893,-0.0570802897,-0.0902908688 C,0,-0.1929681521,-0.1379107262,1.414225752 C,0,1.1064446494,-0.0635224744,2.2056932067 C,0,1.0127786997,-0.0831012533,3.6124184238 C,0,2.1368392328,-0.0134632571,4.4690059691 C,0,3.380117783,0.0880411864,3.9172002862 C,0,3.5618882496,0.0537465083,2.4461793025 C,0,2.341986457,0.0361589554,1.5836093379 C,0,2.4582107877,0.0495826817,0.0956137486 C,0,1.2599505249,-0.622098503,-0.5998428249 H,0,1.2998939148,-1.704642301,-0.4290744676 H,0,1.3449164378,-0.4692619938,-1.6790012921 H,0,3.4120303402,-0.3886503282,-0.2211339805 H,0,2.5233570117,1.1101615436,-0.2028883222 H,0,4.1414888094,-0.8555342681,2.2068337945 N,0,4.6339655219,1.1828823978,2.0673676957 O,0,5.6719812016,1.0959573266,2.6863799552 O,0,4.3128387741,1.9959829653,1.2284371609 H,0,4.2782010369,0.1808016451,4.5210505082 H,0,2.0009469139,-0.0152451619,5.5454457164 H,0,0.0080334173,-0.1430792278,4.0278483818 O,0,-1.2387062436,-0.2352093588,2.0199839945 H,0,-0.9354782057,-0.5664757331,-0.5300030543 H,0,-0.1638284565,1.0058593555,-0.3642045503 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5114 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5353 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.1014 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5233 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.2124 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.41 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3869 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.415 calculate D2E/DX2 analytically ! ! R10 R(4,21) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.364 calculate D2E/DX2 analytically ! ! R12 R(5,20) 1.085 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4826 calculate D2E/DX2 analytically ! ! R14 R(6,19) 1.0862 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4942 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.1045 calculate D2E/DX2 analytically ! ! R17 R(7,16) 1.6024 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.4926 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5397 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.0964 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.1037 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.0967 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.0932 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.2117 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.2116 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 112.2909 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 108.2464 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 107.0202 calculate D2E/DX2 analytically ! ! A4 A(10,1,23) 112.3167 calculate D2E/DX2 analytically ! ! A5 A(10,1,24) 110.1094 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 106.558 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.5647 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 124.7345 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 118.6904 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.4538 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.0319 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.51 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.4032 calculate D2E/DX2 analytically ! ! A14 A(3,4,21) 116.2761 calculate D2E/DX2 analytically ! ! A15 A(5,4,21) 120.3161 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.872 calculate D2E/DX2 analytically ! ! A17 A(4,5,20) 120.0684 calculate D2E/DX2 analytically ! ! A18 A(6,5,20) 121.0405 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.758 calculate D2E/DX2 analytically ! ! A20 A(5,6,19) 122.3501 calculate D2E/DX2 analytically ! ! A21 A(7,6,19) 116.8849 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 118.2266 calculate D2E/DX2 analytically ! ! A23 A(6,7,15) 107.3601 calculate D2E/DX2 analytically ! ! A24 A(6,7,16) 107.4742 calculate D2E/DX2 analytically ! ! A25 A(8,7,15) 107.076 calculate D2E/DX2 analytically ! ! A26 A(8,7,16) 114.7117 calculate D2E/DX2 analytically ! ! A27 A(15,7,16) 100.2403 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 117.9857 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 121.1432 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 120.7864 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 112.6917 calculate D2E/DX2 analytically ! ! A32 A(8,9,13) 110.6187 calculate D2E/DX2 analytically ! ! A33 A(8,9,14) 106.4309 calculate D2E/DX2 analytically ! ! A34 A(10,9,13) 111.8497 calculate D2E/DX2 analytically ! ! A35 A(10,9,14) 110.0581 calculate D2E/DX2 analytically ! ! A36 A(13,9,14) 104.7495 calculate D2E/DX2 analytically ! ! A37 A(1,10,9) 111.4388 calculate D2E/DX2 analytically ! ! A38 A(1,10,11) 110.0741 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 110.1007 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 109.3871 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 108.9291 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 106.7912 calculate D2E/DX2 analytically ! ! A43 A(7,16,17) 113.6918 calculate D2E/DX2 analytically ! ! A44 A(7,16,18) 117.3374 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 128.9696 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 29.5234 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,22) -151.671 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 154.0837 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,22) -27.1107 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) -91.4134 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,22) 87.3922 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -54.2277 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 67.3187 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,12) -175.2132 calculate D2E/DX2 analytically ! ! D10 D(23,1,10,9) -176.5079 calculate D2E/DX2 analytically ! ! D11 D(23,1,10,11) -54.9615 calculate D2E/DX2 analytically ! ! D12 D(23,1,10,12) 62.5066 calculate D2E/DX2 analytically ! ! D13 D(24,1,10,9) 64.9146 calculate D2E/DX2 analytically ! ! D14 D(24,1,10,11) -173.539 calculate D2E/DX2 analytically ! ! D15 D(24,1,10,12) -56.0709 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 177.5174 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -1.724 calculate D2E/DX2 analytically ! ! D18 D(22,2,3,4) -1.3637 calculate D2E/DX2 analytically ! ! D19 D(22,2,3,8) 179.3949 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -179.6632 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,21) -0.4404 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.4097 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,21) 178.8131 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -177.8457 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) -1.1657 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 2.9357 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.6157 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.5028 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,20) 178.9265 calculate D2E/DX2 analytically ! ! D30 D(21,4,5,6) -178.6899 calculate D2E/DX2 analytically ! ! D31 D(21,4,5,20) -0.2662 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -3.223 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,19) 177.7701 calculate D2E/DX2 analytically ! ! D34 D(20,5,6,7) 178.3692 calculate D2E/DX2 analytically ! ! D35 D(20,5,6,19) -0.6377 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 5.7076 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,15) -115.4228 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,16) 137.4985 calculate D2E/DX2 analytically ! ! D39 D(19,6,7,8) -175.233 calculate D2E/DX2 analytically ! ! D40 D(19,6,7,15) 63.6367 calculate D2E/DX2 analytically ! ! D41 D(19,6,7,16) -43.4421 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,3) -5.4517 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,9) 177.8559 calculate D2E/DX2 analytically ! ! D44 D(15,7,8,3) 115.824 calculate D2E/DX2 analytically ! ! D45 D(15,7,8,9) -60.8684 calculate D2E/DX2 analytically ! ! D46 D(16,7,8,3) -133.9278 calculate D2E/DX2 analytically ! ! D47 D(16,7,8,9) 49.3798 calculate D2E/DX2 analytically ! ! D48 D(6,7,16,17) 53.3951 calculate D2E/DX2 analytically ! ! D49 D(6,7,16,18) -126.2535 calculate D2E/DX2 analytically ! ! D50 D(8,7,16,17) -172.9196 calculate D2E/DX2 analytically ! ! D51 D(8,7,16,18) 7.4318 calculate D2E/DX2 analytically ! ! D52 D(15,7,16,17) -58.6135 calculate D2E/DX2 analytically ! ! D53 D(15,7,16,18) 121.7379 calculate D2E/DX2 analytically ! ! D54 D(3,8,9,10) -23.9603 calculate D2E/DX2 analytically ! ! D55 D(3,8,9,13) -149.999 calculate D2E/DX2 analytically ! ! D56 D(3,8,9,14) 96.7626 calculate D2E/DX2 analytically ! ! D57 D(7,8,9,10) 152.6269 calculate D2E/DX2 analytically ! ! D58 D(7,8,9,13) 26.5882 calculate D2E/DX2 analytically ! ! D59 D(7,8,9,14) -86.6501 calculate D2E/DX2 analytically ! ! D60 D(8,9,10,1) 51.363 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,11) -70.5816 calculate D2E/DX2 analytically ! ! D62 D(8,9,10,12) 173.0308 calculate D2E/DX2 analytically ! ! D63 D(13,9,10,1) 176.7362 calculate D2E/DX2 analytically ! ! D64 D(13,9,10,11) 54.7916 calculate D2E/DX2 analytically ! ! D65 D(13,9,10,12) -61.596 calculate D2E/DX2 analytically ! ! D66 D(14,9,10,1) -67.261 calculate D2E/DX2 analytically ! ! D67 D(14,9,10,11) 170.7944 calculate D2E/DX2 analytically ! ! D68 D(14,9,10,12) 54.4068 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 -0.073570 -0.057080 -0.090291 2 6 0 -0.192968 -0.137911 1.414226 3 6 0 1.106445 -0.063522 2.205693 4 6 0 1.012779 -0.083101 3.612418 5 6 0 2.136839 -0.013463 4.469006 6 6 0 3.380118 0.088041 3.917200 7 6 0 3.561888 0.053747 2.446179 8 6 0 2.341986 0.036159 1.583609 9 6 0 2.458211 0.049583 0.095614 10 6 0 1.259951 -0.622099 -0.599843 11 1 0 1.299894 -1.704642 -0.429074 12 1 0 1.344916 -0.469262 -1.679001 13 1 0 3.412030 -0.388650 -0.221134 14 1 0 2.523357 1.110162 -0.202888 15 1 0 4.141489 -0.855534 2.206834 16 7 0 4.633966 1.182882 2.067368 17 8 0 5.671981 1.095957 2.686380 18 8 0 4.312839 1.995983 1.228437 19 1 0 4.278201 0.180802 4.521051 20 1 0 2.000947 -0.015245 5.545446 21 1 0 0.008033 -0.143079 4.027848 22 8 0 -1.238706 -0.235209 2.019984 23 1 0 -0.935478 -0.566476 -0.530003 24 1 0 -0.163828 1.005859 -0.364205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511410 0.000000 3 C 2.581476 1.523295 0.000000 4 C 3.858871 2.507764 1.409976 0.000000 5 C 5.067050 3.843849 2.487329 1.414957 0.000000 6 C 5.292354 4.368395 2.849880 2.393006 1.364014 7 C 4.434244 3.898796 2.469977 2.806564 2.475300 8 C 2.940332 2.546564 1.386899 2.428391 2.893106 9 C 2.540837 2.966925 2.508486 3.804575 4.385637 10 C 1.535307 2.530194 2.864717 4.253793 5.180019 11 H 2.171552 2.842717 3.110096 4.364114 5.248977 12 H 2.169332 3.470293 3.913099 5.315878 6.215536 13 H 3.503779 3.966521 3.363172 4.532758 4.874863 14 H 2.849415 3.398700 3.030914 4.273440 4.820635 15 H 4.866316 4.464384 3.136682 3.515842 3.137694 16 N 5.324837 5.046819 3.743803 4.135564 3.665344 17 O 6.484656 6.126862 4.734932 4.894476 4.111666 18 O 5.019432 4.989020 3.934152 4.571253 4.390232 19 H 6.344996 5.453924 3.934541 3.399741 2.150785 20 H 6.005572 4.679240 3.457804 2.172021 1.084985 21 H 4.119845 2.621345 2.129105 1.088895 2.177897 22 O 2.417133 1.212427 2.358749 2.761914 4.176265 23 H 1.093488 2.124856 3.450572 4.603152 5.893645 24 H 1.101370 2.114680 3.059664 4.287630 5.449038 6 7 8 9 10 6 C 0.000000 7 C 1.482606 0.000000 8 C 2.554614 1.494154 0.000000 9 C 3.931401 2.596783 1.492588 0.000000 10 C 5.040147 3.877362 2.524197 1.539689 0.000000 11 H 5.141123 4.059019 2.857839 2.166634 1.096658 12 H 5.980811 4.712284 3.448801 2.158213 1.093234 13 H 4.165821 2.707902 2.140690 1.096426 2.197582 14 H 4.330577 3.035147 2.092355 1.103710 2.180480 15 H 2.096515 1.104543 2.102792 2.847791 4.029291 16 N 2.488512 1.602434 2.608096 3.147394 4.664327 17 O 2.789884 2.365669 3.664443 4.258555 5.763418 18 O 3.426318 2.412282 2.802020 2.917432 4.417814 19 H 1.086183 2.198713 3.521137 4.786865 5.998169 20 H 2.136343 3.470843 3.976820 5.469366 6.219479 21 H 3.381806 3.894907 3.384342 4.637128 4.817913 22 O 5.003744 4.828131 3.617378 4.177500 3.640942 23 H 6.231403 5.428503 3.946175 3.505431 2.197243 24 H 5.633149 4.762955 3.318645 2.828602 2.175527 11 12 13 14 15 11 H 0.000000 12 H 1.757984 0.000000 13 H 2.497237 2.530778 0.000000 14 H 3.077522 2.462156 1.742559 0.000000 15 H 3.967828 4.803097 2.577813 3.505577 0.000000 16 N 5.068141 5.251924 3.033163 3.100648 2.101696 17 O 6.055127 6.342709 3.970526 4.273395 2.526003 18 O 5.051713 4.831066 2.932437 2.456749 3.019565 19 H 6.076919 6.889658 4.854157 5.124333 2.539347 20 H 6.248234 7.268366 5.948448 5.880714 4.053928 21 H 4.896074 5.870416 5.449895 5.079035 4.572651 22 O 3.821205 4.518006 5.164833 4.572122 5.419060 23 H 2.510478 2.555357 4.362093 3.857675 5.774896 24 H 3.081154 2.486159 3.840819 2.694043 5.348905 16 17 18 19 20 16 N 0.000000 17 O 1.211697 0.000000 18 O 1.211635 2.186987 0.000000 19 H 2.674190 2.479143 3.759971 0.000000 20 H 4.523862 4.783881 5.294001 2.504737 0.000000 21 H 5.196240 5.951055 5.562701 4.310740 2.508216 22 O 6.041647 7.069207 6.035265 6.071628 4.792976 23 H 6.389467 7.534409 6.099437 7.297535 6.770342 24 H 5.381701 6.585655 4.853597 6.654176 6.375961 21 22 23 24 21 H 0.000000 22 O 2.365241 0.000000 23 H 4.673702 2.589231 0.000000 24 H 4.543096 2.894818 1.759310 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 -2.789558 -1.134207 -0.221587 2 6 0 -2.432663 0.334361 -0.238745 3 6 0 -0.968479 0.682385 -0.003218 4 6 0 -0.605133 2.043174 -0.068532 5 6 0 0.718172 2.506151 0.122825 6 6 0 1.703911 1.597553 0.374424 7 6 0 1.387927 0.156095 0.517508 8 6 0 -0.012935 -0.290112 0.251088 9 6 0 -0.383265 -1.733780 0.331697 10 6 0 -1.864237 -1.947723 0.694458 11 1 0 -2.027171 -1.664611 1.741339 12 1 0 -2.098535 -3.012605 0.615138 13 1 0 0.285957 -2.266329 1.017760 14 1 0 -0.170356 -2.166600 -0.661032 15 1 0 1.628218 -0.132445 1.556266 16 7 0 2.514245 -0.664265 -0.273830 17 8 0 3.645188 -0.380699 0.055968 18 8 0 2.140441 -1.461260 -1.106373 19 1 0 2.743936 1.886722 0.494937 20 1 0 0.940436 3.565143 0.043278 21 1 0 -1.406405 2.745881 -0.291826 22 8 0 -3.218895 1.233987 -0.444877 23 1 0 -3.841468 -1.227619 0.062093 24 1 0 -2.710641 -1.497284 -1.258392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1912496 0.5493560 0.4044384 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 880.6354192897 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= 5.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572038/Gau-3920.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) = -667.102942068 A.U. after 1 cycles NFock= 1 Conv=0.49D-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 0.83945218D-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=365566136. 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= 2.26D+02 8.27D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.20D-14 1.33D-09 XBig12= 7.30D+01 2.10D+00. 72 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 6.15D-01 1.08D-01. 72 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 2.47D-03 7.80D-03. 72 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 4.68D-06 2.40D-04. 62 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 5.04D-09 7.35D-06. 10 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 4.51D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 1.20D-14 1.33D-09 XBig12= 3.73D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 435 with 75 vectors. Isotropic polarizability for W= 0.000000 119.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.37529 -19.37261 -19.30215 -14.76302 -10.45830 Alpha occ. eigenvalues -- -10.45015 -10.44100 -10.43977 -10.43608 -10.40724 Alpha occ. eigenvalues -- -10.40601 -10.37360 -10.34865 -10.34211 -1.41810 Alpha occ. eigenvalues -- -1.25364 -1.20406 -1.08884 -1.00854 -0.99665 Alpha occ. eigenvalues -- -0.94295 -0.90054 -0.87021 -0.81386 -0.80653 Alpha occ. eigenvalues -- -0.77754 -0.73746 -0.72882 -0.70806 -0.69600 Alpha occ. eigenvalues -- -0.69430 -0.67476 -0.64828 -0.64501 -0.62767 Alpha occ. eigenvalues -- -0.59867 -0.59222 -0.58580 -0.57674 -0.57137 Alpha occ. eigenvalues -- -0.56405 -0.53208 -0.52021 -0.50317 -0.49489 Alpha occ. eigenvalues -- -0.49300 -0.47992 -0.47756 -0.46231 -0.40996 Alpha virt. eigenvalues -- -0.32602 -0.24372 -0.23211 -0.16789 -0.10839 Alpha virt. eigenvalues -- -0.08619 -0.05964 -0.04849 -0.03220 -0.01796 Alpha virt. eigenvalues -- -0.01019 -0.00229 0.01218 0.01511 0.02562 Alpha virt. eigenvalues -- 0.03236 0.03579 0.05302 0.05928 0.07823 Alpha virt. eigenvalues -- 0.08736 0.09178 0.11266 0.13566 0.15797 Alpha virt. eigenvalues -- 0.18630 0.20223 0.23128 0.27702 0.30548 Alpha virt. eigenvalues -- 0.31001 0.32334 0.33708 0.34704 0.36150 Alpha virt. eigenvalues -- 0.36530 0.37837 0.38320 0.40044 0.40593 Alpha virt. eigenvalues -- 0.41601 0.42721 0.44845 0.45175 0.47102 Alpha virt. eigenvalues -- 0.47426 0.50366 0.52543 0.53634 0.55279 Alpha virt. eigenvalues -- 0.56122 0.56774 0.58334 0.60308 0.62328 Alpha virt. eigenvalues -- 0.63548 0.64070 0.65008 0.65600 0.67160 Alpha virt. eigenvalues -- 0.68438 0.68608 0.69767 0.71012 0.74104 Alpha virt. eigenvalues -- 0.74648 0.75593 0.76170 0.78012 0.78337 Alpha virt. eigenvalues -- 0.79935 0.81215 0.82144 0.84609 0.85099 Alpha virt. eigenvalues -- 0.86794 0.87908 0.89647 0.90723 0.93704 Alpha virt. eigenvalues -- 0.95030 0.96580 1.00037 1.01661 1.03762 Alpha virt. eigenvalues -- 1.08838 1.10783 1.13040 1.17014 1.18897 Alpha virt. eigenvalues -- 1.19566 1.22120 1.24278 1.25067 1.26679 Alpha virt. eigenvalues -- 1.28868 1.32037 1.34563 1.37238 1.41094 Alpha virt. eigenvalues -- 1.43162 1.47037 1.49432 1.52220 1.52710 Alpha virt. eigenvalues -- 1.54761 1.57249 1.58307 1.59197 1.61227 Alpha virt. eigenvalues -- 1.62972 1.63927 1.65209 1.66732 1.69725 Alpha virt. eigenvalues -- 1.70970 1.71824 1.73060 1.75192 1.75783 Alpha virt. eigenvalues -- 1.78449 1.78525 1.81235 1.84463 1.85070 Alpha virt. eigenvalues -- 1.85864 1.89049 1.91005 1.91577 1.94915 Alpha virt. eigenvalues -- 1.97203 1.98994 2.01055 2.02082 2.05035 Alpha virt. eigenvalues -- 2.06885 2.09909 2.13226 2.15519 2.19445 Alpha virt. eigenvalues -- 2.22647 2.24059 2.26186 2.27902 2.32656 Alpha virt. eigenvalues -- 2.35282 2.37503 2.39738 2.40620 2.42468 Alpha virt. eigenvalues -- 2.44778 2.47945 2.50376 2.53923 2.54765 Alpha virt. eigenvalues -- 2.56867 2.61024 2.65669 2.69269 2.71401 Alpha virt. eigenvalues -- 2.76531 2.81243 2.85525 2.88951 2.98371 Alpha virt. eigenvalues -- 3.13190 3.49280 3.66107 3.69934 3.80697 Alpha virt. eigenvalues -- 3.88069 3.95694 3.97827 4.04325 4.14394 Alpha virt. eigenvalues -- 4.19774 4.23783 4.33013 4.42111 4.55765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.297795 0.343924 -0.120278 0.010258 -0.000088 0.000004 2 C 0.343924 4.542072 0.243991 -0.038496 0.005924 -0.000416 3 C -0.120278 0.243991 5.152162 0.416418 -0.036818 -0.025021 4 C 0.010258 -0.038496 0.416418 5.070372 0.421373 -0.010582 5 C -0.000088 0.005924 -0.036818 0.421373 4.881588 0.548790 6 C 0.000004 -0.000416 -0.025021 -0.010582 0.548790 4.963083 7 C -0.000410 0.004531 -0.008552 -0.048166 -0.032664 0.339248 8 C -0.017513 -0.022636 0.496607 -0.051222 -0.018454 -0.042232 9 C -0.035282 -0.021293 -0.039583 0.007710 -0.000012 0.004396 10 C 0.313197 -0.024589 -0.000398 -0.000793 -0.000006 -0.000110 11 H -0.039292 -0.002177 0.001302 -0.000188 0.000001 -0.000012 12 H -0.024752 0.002631 0.000248 0.000019 0.000000 0.000001 13 H 0.003722 0.000214 0.003088 -0.000157 -0.000018 0.000351 14 H -0.003390 0.000504 -0.003687 -0.000379 0.000029 -0.000127 15 H 0.000016 -0.000113 -0.000942 0.000408 -0.001399 -0.023654 16 N -0.000004 -0.000007 0.001156 -0.000381 0.001392 -0.032793 17 O -0.000000 0.000000 -0.000074 -0.000009 0.000929 0.003050 18 O -0.000012 0.000003 -0.000649 0.000071 0.000037 0.000257 19 H -0.000000 0.000003 0.000309 0.003476 -0.020935 0.353994 20 H 0.000001 -0.000044 0.003089 -0.034096 0.374105 -0.037442 21 H 0.000890 -0.006846 -0.040936 0.346271 -0.031908 0.004039 22 O -0.073305 0.573523 -0.092589 0.002361 0.001142 -0.000017 23 H 0.358445 -0.021645 0.005248 -0.000143 0.000001 -0.000000 24 H 0.360937 -0.026889 0.002026 -0.000370 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000410 -0.017513 -0.035282 0.313197 -0.039292 -0.024752 2 C 0.004531 -0.022636 -0.021293 -0.024589 -0.002177 0.002631 3 C -0.008552 0.496607 -0.039583 -0.000398 0.001302 0.000248 4 C -0.048166 -0.051222 0.007710 -0.000793 -0.000188 0.000019 5 C -0.032664 -0.018454 -0.000012 -0.000006 0.000001 0.000000 6 C 0.339248 -0.042232 0.004396 -0.000110 -0.000012 0.000001 7 C 5.475688 0.268084 -0.065201 0.004387 -0.000137 -0.000111 8 C 0.268084 4.967251 0.354043 -0.028088 -0.003655 0.003988 9 C -0.065201 0.354043 5.197978 0.320871 -0.039070 -0.028348 10 C 0.004387 -0.028088 0.320871 5.074033 0.381982 0.377637 11 H -0.000137 -0.003655 -0.039070 0.381982 0.541478 -0.027689 12 H -0.000111 0.003988 -0.028348 0.377637 -0.027689 0.504650 13 H -0.000711 -0.039983 0.374229 -0.028748 -0.002714 -0.001866 14 H -0.001729 -0.023376 0.347832 -0.025889 0.004190 -0.004147 15 H 0.338213 -0.019393 -0.001828 -0.000181 0.000079 -0.000002 16 N 0.174463 -0.022608 -0.002374 0.000071 -0.000001 -0.000000 17 O -0.101169 0.004804 0.000020 0.000000 0.000000 -0.000000 18 O -0.089378 0.003060 -0.000878 0.000459 -0.000003 0.000002 19 H -0.037371 0.003077 -0.000077 0.000001 0.000000 -0.000000 20 H 0.004478 0.000141 0.000004 -0.000000 -0.000000 0.000000 21 H 0.000068 0.005320 -0.000117 -0.000041 -0.000004 0.000000 22 O -0.000078 0.004558 0.000123 0.002315 0.000066 -0.000050 23 H 0.000008 0.000129 0.003612 -0.025748 -0.002794 -0.001916 24 H -0.000011 -0.000226 -0.002347 -0.036823 0.004580 -0.004684 13 14 15 16 17 18 1 C 0.003722 -0.003390 0.000016 -0.000004 -0.000000 -0.000012 2 C 0.000214 0.000504 -0.000113 -0.000007 0.000000 0.000003 3 C 0.003088 -0.003687 -0.000942 0.001156 -0.000074 -0.000649 4 C -0.000157 -0.000379 0.000408 -0.000381 -0.000009 0.000071 5 C -0.000018 0.000029 -0.001399 0.001392 0.000929 0.000037 6 C 0.000351 -0.000127 -0.023654 -0.032793 0.003050 0.000257 7 C -0.000711 -0.001729 0.338213 0.174463 -0.101169 -0.089378 8 C -0.039983 -0.023376 -0.019393 -0.022608 0.004804 0.003060 9 C 0.374229 0.347832 -0.001828 -0.002374 0.000020 -0.000878 10 C -0.028748 -0.025889 -0.000181 0.000071 0.000000 0.000459 11 H -0.002714 0.004190 0.000079 -0.000001 0.000000 -0.000003 12 H -0.001866 -0.004147 -0.000002 -0.000000 -0.000000 0.000002 13 H 0.511804 -0.023588 0.000958 0.000133 -0.000129 -0.000667 14 H -0.023588 0.474855 0.000427 0.000092 0.000059 0.007437 15 H 0.000958 0.000427 0.431583 -0.020600 -0.000444 0.000676 16 N 0.000133 0.000092 -0.020600 5.825001 0.262466 0.316450 17 O -0.000129 0.000059 -0.000444 0.262466 8.184422 -0.082726 18 O -0.000667 0.007437 0.000676 0.316450 -0.082726 8.145941 19 H -0.000001 0.000000 -0.000534 -0.004352 0.011275 0.000201 20 H -0.000000 -0.000000 -0.000117 -0.000029 0.000003 0.000001 21 H 0.000002 0.000001 0.000017 0.000002 -0.000000 -0.000000 22 O 0.000002 -0.000000 0.000001 0.000000 -0.000000 -0.000000 23 H -0.000094 -0.000027 -0.000000 -0.000000 0.000000 0.000000 24 H 0.000000 0.003771 0.000001 0.000000 0.000000 -0.000002 19 20 21 22 23 24 1 C -0.000000 0.000001 0.000890 -0.073305 0.358445 0.360937 2 C 0.000003 -0.000044 -0.006846 0.573523 -0.021645 -0.026889 3 C 0.000309 0.003089 -0.040936 -0.092589 0.005248 0.002026 4 C 0.003476 -0.034096 0.346271 0.002361 -0.000143 -0.000370 5 C -0.020935 0.374105 -0.031908 0.001142 0.000001 0.000002 6 C 0.353994 -0.037442 0.004039 -0.000017 -0.000000 0.000000 7 C -0.037371 0.004478 0.000068 -0.000078 0.000008 -0.000011 8 C 0.003077 0.000141 0.005320 0.004558 0.000129 -0.000226 9 C -0.000077 0.000004 -0.000117 0.000123 0.003612 -0.002347 10 C 0.000001 -0.000000 -0.000041 0.002315 -0.025748 -0.036823 11 H 0.000000 -0.000000 -0.000004 0.000066 -0.002794 0.004580 12 H -0.000000 0.000000 0.000000 -0.000050 -0.001916 -0.004684 13 H -0.000001 -0.000000 0.000002 0.000002 -0.000094 0.000000 14 H 0.000000 -0.000000 0.000001 -0.000000 -0.000027 0.003771 15 H -0.000534 -0.000117 0.000017 0.000001 -0.000000 0.000001 16 N -0.004352 -0.000029 0.000002 0.000000 -0.000000 0.000000 17 O 0.011275 0.000003 -0.000000 -0.000000 0.000000 0.000000 18 O 0.000201 0.000001 -0.000000 -0.000000 0.000000 -0.000002 19 H 0.435001 -0.003704 -0.000092 0.000000 0.000000 -0.000000 20 H -0.003704 0.463040 -0.003074 0.000006 -0.000000 -0.000000 21 H -0.000092 -0.003074 0.443746 0.022007 -0.000017 -0.000027 22 O 0.000000 0.000006 0.022007 7.963506 0.001870 -0.000437 23 H 0.000000 -0.000000 -0.000017 0.001870 0.477149 -0.017924 24 H -0.000000 -0.000000 -0.000027 -0.000437 -0.017924 0.509256 Mulliken charges: 1 1 C -0.374863 2 C 0.447830 3 C 0.043884 4 C -0.093756 5 C -0.093012 6 C -0.044807 7 C -0.223480 8 C 0.178323 9 C -0.374409 10 C -0.303540 11 H 0.184058 12 H 0.204388 13 H 0.204171 14 H 0.247143 15 H 0.296829 16 N 0.501923 17 O -0.282476 18 O -0.300280 19 H 0.259729 20 H 0.233638 21 H 0.260697 22 O -0.405004 23 H 0.223846 24 H 0.209167 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058150 2 C 0.447830 3 C 0.043884 4 C 0.166941 5 C 0.140626 6 C 0.214921 7 C 0.073349 8 C 0.178323 9 C 0.076905 10 C 0.084906 16 N 0.501923 17 O -0.282476 18 O -0.300280 22 O -0.405004 APT charges: 1 1 C -0.076463 2 C 0.816140 3 C -0.488436 4 C 0.526956 5 C -0.269875 6 C 0.112882 7 C -0.316964 8 C 0.345497 9 C -0.129252 10 C 0.149522 11 H -0.011852 12 H 0.010561 13 H 0.013128 14 H 0.076330 15 H 0.174746 16 N 1.374608 17 O -0.602708 18 O -0.553077 19 H 0.121142 20 H 0.101168 21 H 0.143972 22 O -0.593009 23 H 0.041337 24 H 0.033646 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001480 2 C 0.816140 3 C -0.488436 4 C 0.670928 5 C -0.168707 6 C 0.234024 7 C -0.142218 8 C 0.345497 9 C -0.039794 10 C 0.148231 16 N 1.374608 17 O -0.602708 18 O -0.553077 22 O -0.593009 Electronic spatial extent (au): = 2648.6491 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7944 Y= 1.6894 Z= 2.3841 Tot= 3.0281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.8870 YY= -55.9992 ZZ= -74.1784 XY= 13.3592 XZ= 2.7004 YZ= -1.3696 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1988 YY= 11.6890 ZZ= -6.4902 XY= 13.3592 XZ= 2.7004 YZ= -1.3696 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1141 YYY= 27.8034 ZZZ= -1.9141 XYY= 7.3193 XXY= -13.4558 XXZ= 10.1135 XZZ= 4.5182 YZZ= -4.8619 YYZ= 2.1168 XYZ= -3.6395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2114.0624 YYYY= -841.9021 ZZZZ= -179.1601 XXXY= 108.1605 XXXZ= -13.3508 YYYX= 20.5902 YYYZ= -5.3516 ZZZX= 5.3299 ZZZY= 0.7727 XXYY= -476.8676 XXZZ= -359.2638 YYZZ= -205.1579 XXYZ= 5.8027 YYXZ= 6.9426 ZZXY= -4.2948 N-N= 8.806354192897D+02 E-N=-3.297952494315D+03 KE= 6.609684819539D+02 Exact polarizability: 153.543 0.173 137.001 7.377 1.245 67.560 Approx polarizability: 255.461 -14.434 242.572 25.445 10.906 118.645 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 --- -3.1512 -1.0378 0.0006 0.0009 0.0012 3.8743 Low frequencies --- 44.6929 52.0976 82.6521 Diagonal vibrational polarizability: 47.1632755 30.0538967 105.2063421 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 -- 44.6928 52.0972 82.6520 Red. masses -- 8.0926 12.5058 3.0012 Frc consts -- 0.0095 0.0200 0.0121 IR Inten -- 6.8498 1.2836 4.5221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.03 -0.03 0.04 -0.09 0.02 0.23 2 6 -0.06 0.04 0.11 -0.01 -0.02 0.06 -0.02 0.01 0.01 3 6 -0.03 0.02 -0.04 -0.00 -0.00 -0.04 -0.01 0.00 -0.01 4 6 -0.04 0.03 -0.03 0.01 -0.01 -0.16 -0.02 0.01 0.06 5 6 -0.02 0.02 -0.14 0.02 0.00 -0.23 -0.02 0.00 0.07 6 6 -0.01 0.02 -0.19 0.01 0.02 -0.11 -0.01 -0.00 -0.00 7 6 -0.01 0.03 -0.13 -0.01 0.04 0.01 -0.01 -0.01 -0.06 8 6 -0.01 0.01 -0.15 0.01 0.02 -0.01 0.00 -0.01 -0.10 9 6 0.01 0.00 -0.23 0.05 0.01 -0.00 -0.00 -0.01 -0.19 10 6 0.03 -0.04 -0.18 0.06 -0.03 0.01 0.05 0.01 0.07 11 1 0.08 -0.15 -0.14 0.06 -0.06 0.01 0.25 0.02 0.10 12 1 0.04 -0.04 -0.27 0.08 -0.04 -0.02 0.02 0.02 0.12 13 1 0.04 -0.05 -0.31 0.07 0.03 -0.00 0.10 -0.10 -0.36 14 1 -0.03 0.08 -0.27 0.06 0.03 -0.01 -0.21 0.08 -0.27 15 1 -0.13 0.15 -0.06 -0.04 0.12 0.04 -0.07 -0.01 -0.05 16 7 0.06 -0.05 0.11 -0.03 0.01 0.06 0.02 -0.00 0.01 17 8 0.03 0.06 0.15 -0.04 -0.39 0.45 0.01 -0.01 0.08 18 8 0.16 -0.22 0.23 -0.02 0.42 -0.34 0.07 0.00 -0.01 19 1 -0.00 0.02 -0.23 0.00 0.03 -0.08 -0.01 -0.01 0.00 20 1 -0.02 0.02 -0.17 0.02 -0.01 -0.33 -0.03 0.01 0.12 21 1 -0.06 0.03 0.07 0.01 -0.02 -0.19 -0.03 0.01 0.10 22 8 -0.10 0.06 0.37 -0.05 -0.03 0.18 0.02 -0.00 -0.16 23 1 -0.02 -0.02 -0.00 0.03 -0.07 0.05 -0.03 0.12 0.48 24 1 -0.07 0.15 -0.09 0.02 -0.01 0.03 -0.37 -0.06 0.24 4 5 6 A A A Frequencies -- 126.8546 177.4766 189.0539 Red. masses -- 4.4955 4.1763 4.0137 Frc consts -- 0.0426 0.0775 0.0845 IR Inten -- 5.7320 1.4232 3.7384 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.08 -0.04 0.01 -0.06 -0.11 0.06 0.05 2 6 0.00 -0.01 0.00 -0.04 0.01 -0.05 -0.02 0.03 0.09 3 6 -0.03 0.05 0.15 -0.01 -0.04 -0.08 -0.02 -0.03 0.20 4 6 -0.08 0.07 0.27 -0.03 -0.03 0.07 -0.01 -0.04 0.05 5 6 -0.05 0.08 0.08 -0.04 -0.03 0.10 0.02 -0.05 -0.15 6 6 0.02 0.07 -0.23 -0.02 -0.05 -0.06 0.01 -0.05 -0.12 7 6 0.03 0.07 -0.14 -0.00 -0.06 -0.13 0.01 -0.04 0.03 8 6 0.01 0.06 0.02 -0.02 -0.06 -0.09 -0.03 -0.05 0.14 9 6 0.05 0.05 0.06 -0.09 -0.03 0.13 -0.06 -0.05 0.07 10 6 0.05 -0.00 -0.02 -0.12 0.13 0.13 -0.11 -0.13 -0.13 11 1 -0.03 -0.02 -0.03 -0.14 0.36 0.07 -0.18 -0.40 -0.06 12 1 0.09 -0.01 -0.04 -0.19 0.13 0.35 -0.08 -0.12 -0.40 13 1 0.04 0.11 0.12 -0.15 0.08 0.28 -0.15 -0.07 0.14 14 1 0.15 0.02 0.10 -0.06 -0.25 0.24 0.11 0.00 0.08 15 1 0.03 0.23 -0.09 -0.03 -0.06 -0.12 0.08 0.03 0.03 16 7 -0.03 -0.06 -0.00 0.11 0.00 -0.05 0.05 0.04 -0.00 17 8 -0.01 -0.16 0.05 0.06 0.06 0.08 0.03 0.11 0.01 18 8 -0.04 -0.08 0.01 0.24 0.01 -0.12 0.12 0.06 -0.05 19 1 0.05 0.06 -0.46 -0.02 -0.06 -0.10 0.02 -0.06 -0.24 20 1 -0.09 0.09 0.12 -0.06 -0.02 0.22 0.04 -0.06 -0.30 21 1 -0.13 0.08 0.45 -0.05 -0.01 0.17 -0.02 -0.06 0.04 22 8 -0.01 -0.05 -0.13 -0.03 0.04 0.05 0.08 0.07 -0.10 23 1 0.06 -0.10 -0.18 -0.07 0.01 -0.20 -0.09 0.10 0.14 24 1 0.20 0.02 -0.09 0.14 -0.06 -0.03 -0.26 0.17 -0.00 7 8 9 A A A Frequencies -- 268.2026 283.0442 314.5741 Red. masses -- 2.7348 4.7256 5.4227 Frc consts -- 0.1159 0.2231 0.3162 IR Inten -- 4.3785 10.6090 1.5728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.08 -0.06 0.03 0.05 -0.08 0.01 -0.06 2 6 -0.04 0.02 0.01 0.11 -0.02 -0.05 -0.03 -0.02 0.00 3 6 -0.02 0.06 -0.09 0.10 -0.13 -0.17 -0.02 -0.07 0.10 4 6 -0.00 0.05 -0.10 -0.04 -0.08 -0.01 -0.15 -0.07 -0.04 5 6 -0.02 0.05 0.10 -0.12 0.05 0.11 -0.20 0.03 -0.05 6 6 -0.02 0.04 0.09 -0.05 0.08 -0.09 -0.12 0.13 0.07 7 6 -0.00 0.03 -0.03 0.03 0.04 -0.08 0.08 0.08 0.10 8 6 -0.02 0.07 0.00 0.07 -0.10 -0.10 0.06 -0.00 0.11 9 6 0.04 0.07 0.12 0.03 -0.10 0.08 -0.04 0.01 -0.07 10 6 0.02 -0.10 -0.08 -0.03 -0.06 -0.05 -0.06 0.10 -0.01 11 1 -0.08 -0.38 -0.02 -0.06 -0.18 -0.02 -0.01 0.24 -0.04 12 1 0.11 -0.10 -0.36 -0.05 -0.05 -0.16 -0.08 0.10 0.14 13 1 -0.03 0.22 0.31 -0.08 0.01 0.27 -0.05 -0.18 -0.21 14 1 0.29 -0.03 0.22 0.17 -0.28 0.19 -0.17 0.15 -0.16 15 1 0.03 -0.05 -0.07 -0.03 0.20 -0.02 0.21 0.05 0.05 16 7 0.05 -0.05 -0.06 -0.07 0.06 0.05 0.18 -0.03 -0.02 17 8 0.04 -0.08 -0.01 -0.03 -0.01 0.01 0.24 -0.21 -0.11 18 8 0.08 -0.08 -0.04 -0.13 0.05 0.07 0.01 -0.01 0.04 19 1 -0.03 0.06 0.18 -0.05 0.10 -0.17 -0.17 0.30 0.15 20 1 -0.03 0.06 0.22 -0.22 0.08 0.25 -0.28 0.04 -0.12 21 1 0.03 0.07 -0.19 -0.13 -0.17 0.07 -0.21 -0.17 -0.15 22 8 -0.08 -0.02 -0.01 0.23 0.12 0.07 0.06 0.06 0.01 23 1 -0.01 0.05 0.25 -0.02 0.16 0.23 -0.09 0.01 -0.07 24 1 -0.25 0.05 0.06 -0.28 -0.01 0.04 -0.05 -0.00 -0.05 10 11 12 A A A Frequencies -- 351.8200 406.7056 431.3609 Red. masses -- 5.6310 3.1299 4.4669 Frc consts -- 0.4107 0.3050 0.4897 IR Inten -- 2.6806 9.1675 6.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.05 -0.00 -0.02 -0.04 -0.01 -0.03 -0.07 -0.00 2 6 0.08 0.06 0.11 0.05 -0.05 0.06 0.17 -0.09 -0.15 3 6 -0.02 0.00 0.16 0.04 0.03 0.09 0.07 0.06 -0.16 4 6 -0.08 -0.01 -0.13 0.10 0.03 -0.15 -0.05 0.12 0.11 5 6 -0.14 0.03 -0.00 0.03 0.10 0.16 -0.01 0.06 -0.06 6 6 -0.17 0.01 0.08 0.05 0.07 -0.06 -0.05 0.01 -0.03 7 6 -0.11 -0.02 -0.06 0.05 0.04 -0.12 -0.06 0.02 0.17 8 6 -0.04 -0.02 0.06 -0.00 -0.00 0.07 -0.02 0.08 0.14 9 6 0.08 -0.04 -0.02 -0.15 -0.02 -0.04 -0.09 0.10 -0.01 10 6 0.12 0.00 0.04 -0.14 -0.07 0.05 -0.07 -0.05 0.03 11 1 0.15 0.04 0.04 -0.17 -0.10 0.05 -0.10 -0.08 0.03 12 1 0.04 0.02 0.06 -0.11 -0.08 -0.00 0.04 -0.07 -0.01 13 1 0.14 -0.03 -0.07 -0.08 -0.20 -0.25 -0.02 -0.08 -0.23 14 1 0.04 0.01 -0.05 -0.33 0.16 -0.15 -0.23 0.34 -0.15 15 1 0.00 -0.10 -0.11 0.06 0.16 -0.08 0.16 -0.04 0.09 16 7 -0.09 -0.06 -0.11 -0.01 0.04 -0.01 -0.02 -0.08 -0.05 17 8 -0.17 0.03 0.08 -0.00 0.00 0.03 -0.07 0.02 0.01 18 8 0.11 -0.15 -0.11 -0.00 0.00 0.01 0.09 -0.08 -0.09 19 1 -0.20 0.04 0.23 0.07 0.02 -0.12 -0.04 0.01 -0.12 20 1 -0.12 0.03 0.01 -0.00 0.12 0.27 0.05 0.05 -0.12 21 1 -0.10 -0.11 -0.39 0.15 -0.02 -0.51 -0.12 0.12 0.35 22 8 0.19 0.13 -0.02 0.03 -0.10 0.01 0.13 -0.07 0.09 23 1 0.13 -0.10 -0.21 -0.07 0.02 -0.19 -0.01 0.22 0.16 24 1 0.41 0.15 -0.02 0.14 -0.01 -0.01 -0.24 -0.27 0.06 13 14 15 A A A Frequencies -- 444.3029 480.3384 532.0708 Red. masses -- 3.5372 3.4394 5.4267 Frc consts -- 0.4114 0.4675 0.9052 IR Inten -- 6.4984 5.7569 6.8647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 -0.05 -0.13 -0.06 -0.05 -0.08 -0.18 -0.04 2 6 -0.08 -0.03 -0.09 0.02 -0.09 0.03 0.02 -0.13 0.06 3 6 -0.03 -0.08 0.04 0.01 -0.02 0.14 -0.11 0.09 0.10 4 6 0.02 -0.12 -0.07 0.05 -0.02 0.06 -0.09 0.07 -0.07 5 6 -0.02 -0.08 0.13 0.08 0.06 -0.14 -0.02 -0.16 0.04 6 6 0.09 -0.00 -0.09 0.06 0.13 0.16 -0.02 -0.17 -0.00 7 6 0.08 0.01 0.03 0.04 0.07 -0.10 -0.01 -0.09 -0.09 8 6 0.06 0.04 0.18 0.06 0.00 -0.10 -0.05 0.16 -0.13 9 6 0.10 0.08 -0.00 -0.01 0.00 -0.00 -0.04 0.26 -0.00 10 6 0.08 0.14 -0.08 -0.06 0.06 -0.05 0.02 0.00 -0.00 11 1 0.11 0.30 -0.12 -0.05 0.24 -0.10 -0.04 0.04 -0.02 12 1 0.10 0.13 0.12 -0.02 0.04 0.15 0.28 -0.06 0.08 13 1 0.02 -0.05 -0.02 -0.14 0.13 0.23 -0.01 0.43 0.10 14 1 0.17 0.22 -0.05 0.14 -0.23 0.14 0.09 0.11 0.09 15 1 0.19 0.10 0.03 0.01 -0.08 -0.14 -0.25 -0.12 -0.04 16 7 -0.07 -0.03 -0.00 -0.05 0.05 -0.09 0.04 0.01 0.07 17 8 -0.10 0.06 0.04 -0.08 -0.01 0.06 0.07 0.01 -0.02 18 8 0.03 -0.04 -0.05 0.01 -0.07 -0.01 -0.05 0.07 0.05 19 1 0.10 0.03 -0.27 0.02 0.14 0.49 -0.03 -0.15 -0.05 20 1 -0.10 -0.06 0.16 -0.00 0.07 -0.19 0.11 -0.19 0.05 21 1 0.09 -0.13 -0.32 0.02 -0.03 0.18 0.04 0.16 -0.21 22 8 -0.03 0.03 0.03 0.05 -0.08 0.01 0.23 0.04 0.03 23 1 -0.04 0.00 0.26 -0.09 0.06 0.14 -0.07 -0.18 -0.00 24 1 -0.39 -0.11 -0.03 -0.34 -0.09 -0.05 -0.09 -0.19 -0.03 16 17 18 A A A Frequencies -- 545.5467 583.7198 638.0277 Red. masses -- 2.9304 3.8652 4.9883 Frc consts -- 0.5139 0.7759 1.1964 IR Inten -- 20.8222 1.5777 22.1273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 0.01 0.05 0.17 0.05 0.08 0.03 -0.02 2 6 -0.15 -0.00 0.01 0.08 0.00 0.13 0.06 0.05 -0.21 3 6 -0.06 -0.06 -0.11 0.06 -0.05 -0.08 -0.03 0.02 0.05 4 6 0.02 -0.09 0.04 -0.09 -0.09 -0.00 -0.02 0.01 0.02 5 6 0.04 -0.04 -0.03 -0.08 -0.16 -0.03 -0.00 -0.09 -0.02 6 6 0.12 0.08 0.04 0.01 -0.03 0.03 -0.06 -0.11 0.03 7 6 0.05 0.07 -0.01 0.15 -0.06 -0.04 0.01 -0.04 -0.16 8 6 0.00 0.04 0.02 0.12 0.04 -0.02 -0.06 -0.01 0.12 9 6 -0.01 0.06 0.02 -0.05 0.17 0.03 0.01 -0.02 0.06 10 6 -0.01 -0.11 0.09 -0.06 0.09 -0.03 0.04 -0.03 0.03 11 1 -0.08 -0.29 0.13 -0.16 -0.21 0.03 -0.02 -0.11 0.05 12 1 0.13 -0.12 -0.10 0.04 0.10 -0.36 -0.00 -0.01 -0.08 13 1 0.11 -0.08 -0.22 -0.05 0.01 -0.11 0.11 -0.16 -0.16 14 1 -0.21 0.23 -0.10 -0.16 0.25 -0.04 -0.13 0.21 -0.08 15 1 0.07 -0.00 -0.05 0.11 -0.10 -0.04 0.24 -0.30 -0.29 16 7 -0.01 0.03 -0.05 -0.02 0.02 -0.02 0.06 0.27 -0.23 17 8 -0.03 -0.00 0.03 -0.04 0.03 0.05 0.05 -0.05 0.12 18 8 0.01 -0.03 -0.00 -0.03 -0.01 0.00 -0.08 -0.02 0.13 19 1 0.09 0.12 0.15 -0.05 0.15 0.14 -0.05 -0.14 -0.02 20 1 -0.10 -0.01 0.01 -0.14 -0.14 0.07 0.09 -0.12 -0.08 21 1 0.03 -0.02 0.25 -0.15 -0.09 0.21 0.02 0.03 -0.03 22 8 0.03 0.16 -0.03 -0.03 -0.14 -0.03 -0.05 0.03 0.05 23 1 -0.10 -0.38 -0.31 -0.00 0.16 -0.18 0.13 0.23 0.24 24 1 0.37 -0.05 0.02 0.26 0.34 0.01 -0.23 -0.24 0.06 19 20 21 A A A Frequencies -- 690.3211 721.8359 727.8435 Red. masses -- 3.2111 4.7316 2.0744 Frc consts -- 0.9016 1.4526 0.6475 IR Inten -- 19.8837 3.9953 13.7811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.02 -0.10 -0.12 -0.03 -0.01 -0.00 -0.02 2 6 -0.05 -0.04 0.21 -0.10 0.03 0.05 -0.00 -0.02 0.09 3 6 0.04 -0.02 -0.13 0.13 0.09 -0.04 -0.00 -0.03 -0.08 4 6 0.03 0.03 0.00 -0.09 0.24 -0.05 0.05 -0.02 -0.01 5 6 0.02 0.04 0.06 -0.02 0.06 -0.05 0.04 0.02 -0.05 6 6 -0.04 -0.05 -0.03 -0.09 -0.05 -0.01 -0.04 -0.04 -0.04 7 6 -0.07 0.02 0.15 0.27 -0.19 -0.04 -0.10 0.02 -0.12 8 6 -0.01 0.00 0.01 0.15 -0.02 0.07 -0.08 -0.02 0.14 9 6 0.01 -0.01 -0.05 0.04 -0.10 0.01 0.02 0.01 0.04 10 6 0.00 0.05 -0.07 -0.00 -0.06 -0.00 0.03 0.04 -0.06 11 1 0.11 0.25 -0.11 0.04 0.15 -0.05 0.03 0.19 -0.10 12 1 -0.01 0.03 0.18 -0.00 -0.08 0.24 0.01 0.04 0.11 13 1 -0.12 0.06 0.13 -0.02 -0.18 0.00 0.01 -0.14 -0.08 14 1 0.19 -0.07 0.03 0.04 -0.05 -0.01 0.02 0.27 -0.08 15 1 0.19 -0.23 0.00 0.38 -0.06 -0.02 -0.07 0.20 -0.07 16 7 0.02 0.15 -0.16 0.01 -0.05 0.01 0.02 -0.01 0.03 17 8 0.00 -0.05 0.05 -0.02 0.07 0.06 0.03 -0.00 -0.02 18 8 -0.01 -0.04 0.05 -0.08 -0.01 -0.02 -0.01 0.03 0.02 19 1 0.05 -0.17 -0.50 -0.18 0.14 0.25 -0.09 -0.12 0.53 20 1 0.12 0.00 -0.17 0.21 0.04 0.25 -0.02 0.07 0.46 21 1 0.04 0.03 -0.04 -0.18 0.22 0.15 -0.02 0.01 0.36 22 8 0.05 -0.03 -0.05 -0.05 0.07 -0.03 0.03 -0.03 -0.02 23 1 -0.10 -0.24 -0.16 -0.09 -0.25 -0.04 0.02 -0.06 0.06 24 1 0.16 0.28 -0.07 -0.04 -0.03 -0.06 -0.08 0.13 -0.07 22 23 24 A A A Frequencies -- 782.0925 816.3349 841.2355 Red. masses -- 3.3133 11.5307 1.6389 Frc consts -- 1.1940 4.5273 0.6834 IR Inten -- 8.2759 215.2750 7.6691 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.02 -0.03 -0.02 -0.03 -0.02 0.01 0.08 2 6 0.05 -0.00 0.03 -0.02 0.01 0.02 -0.00 -0.02 -0.09 3 6 -0.12 0.08 -0.06 0.06 0.03 -0.01 0.01 -0.01 0.06 4 6 -0.13 0.07 -0.04 -0.05 0.08 -0.03 0.03 -0.01 -0.01 5 6 -0.03 -0.20 -0.00 0.00 -0.02 -0.02 0.01 0.01 -0.03 6 6 0.20 0.04 -0.02 -0.05 -0.04 0.02 -0.03 -0.04 -0.09 7 6 0.05 0.09 0.03 0.12 -0.12 -0.02 -0.00 -0.01 0.06 8 6 -0.10 0.07 0.06 0.04 -0.04 0.01 0.01 0.00 0.02 9 6 -0.01 -0.16 -0.08 0.03 0.00 0.06 -0.04 0.03 -0.11 10 6 -0.04 -0.08 -0.01 -0.00 -0.00 0.01 -0.00 0.04 0.01 11 1 0.15 0.26 -0.07 -0.07 0.03 -0.01 0.18 -0.19 0.10 12 1 -0.31 -0.04 0.32 0.04 -0.01 0.03 0.02 0.05 -0.18 13 1 -0.10 0.03 0.16 0.11 -0.14 -0.13 -0.21 0.23 0.22 14 1 0.24 -0.23 0.02 -0.03 0.19 -0.05 0.24 -0.23 0.08 15 1 0.12 0.09 0.01 -0.15 0.19 0.15 0.16 0.13 0.06 16 7 -0.01 0.02 -0.01 -0.38 0.36 0.16 -0.01 0.04 -0.03 17 8 -0.01 -0.01 -0.00 -0.14 -0.32 -0.28 -0.01 -0.01 0.00 18 8 0.01 -0.00 0.01 0.43 0.07 0.13 0.01 -0.01 0.01 19 1 0.12 0.25 0.19 -0.04 -0.06 0.00 -0.09 -0.02 0.34 20 1 -0.12 -0.16 0.25 0.14 -0.05 0.07 -0.03 0.06 0.42 21 1 0.00 0.26 0.07 -0.10 0.07 0.09 -0.01 -0.03 0.07 22 8 0.04 -0.02 0.00 -0.02 0.01 -0.01 -0.00 -0.00 0.02 23 1 0.05 0.15 0.02 -0.01 -0.03 0.03 -0.10 -0.05 -0.23 24 1 -0.02 0.10 -0.01 -0.08 0.01 -0.04 0.32 -0.14 0.15 25 26 27 A A A Frequencies -- 865.1011 884.2149 910.2574 Red. masses -- 2.3978 2.9280 2.1595 Frc consts -- 1.0573 1.3488 1.0542 IR Inten -- 4.6687 9.1836 15.7994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.10 -0.20 0.10 -0.00 0.07 -0.03 0.03 2 6 0.01 0.04 0.05 -0.00 -0.08 -0.05 -0.07 -0.09 0.00 3 6 0.01 0.01 0.08 -0.01 0.01 0.01 -0.06 0.00 0.01 4 6 0.01 -0.01 -0.06 -0.05 0.09 0.00 -0.06 0.09 -0.03 5 6 -0.00 -0.04 -0.01 0.02 -0.04 0.02 0.02 0.01 0.00 6 6 0.00 -0.04 -0.11 -0.00 -0.05 0.03 0.06 0.02 -0.01 7 6 -0.05 0.06 0.17 -0.07 0.09 -0.05 0.00 -0.00 0.03 8 6 0.07 0.00 -0.14 0.05 0.03 0.02 -0.01 -0.04 -0.03 9 6 0.07 0.01 0.07 0.23 -0.09 0.02 -0.06 -0.09 0.06 10 6 -0.03 -0.05 0.05 -0.05 0.05 0.07 0.06 0.19 -0.07 11 1 -0.26 0.00 0.00 -0.04 -0.25 0.15 -0.16 -0.23 0.01 12 1 0.07 -0.07 0.05 -0.11 0.08 -0.25 0.04 0.23 -0.52 13 1 0.30 -0.04 -0.19 0.31 -0.20 -0.13 -0.14 -0.30 -0.03 14 1 -0.33 -0.01 -0.01 0.02 0.02 -0.07 -0.37 -0.12 0.01 15 1 0.00 0.05 0.15 -0.11 0.09 -0.04 -0.00 -0.05 0.02 16 7 0.02 0.03 -0.07 0.01 -0.02 0.01 0.00 0.01 -0.01 17 8 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 -0.00 -0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 19 1 -0.05 0.00 0.24 0.02 -0.14 0.00 0.06 0.02 0.01 20 1 -0.07 0.02 0.55 0.19 -0.08 -0.12 0.06 0.02 0.10 21 1 -0.03 0.02 0.15 0.02 0.14 -0.11 -0.02 0.15 0.02 22 8 -0.02 0.01 -0.02 0.04 -0.05 0.02 0.05 -0.00 0.01 23 1 0.04 0.14 0.15 -0.32 0.09 -0.44 0.15 -0.30 0.23 24 1 -0.31 0.01 -0.12 0.26 0.07 0.03 0.00 -0.12 0.06 28 29 30 A A A Frequencies -- 969.5040 1017.9867 1042.9643 Red. masses -- 2.8884 1.5236 2.2620 Frc consts -- 1.5996 0.9302 1.4497 IR Inten -- 22.0973 12.0195 3.2195 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.10 0.02 0.03 0.03 -0.02 -0.14 0.03 -0.07 2 6 0.00 0.07 0.02 -0.03 -0.04 0.02 0.07 0.05 0.01 3 6 0.15 0.02 -0.01 -0.07 -0.02 -0.05 0.05 0.01 0.00 4 6 -0.00 0.03 0.04 0.02 -0.01 0.06 -0.06 0.03 -0.00 5 6 -0.03 -0.15 0.05 0.01 0.04 0.07 -0.02 -0.01 0.04 6 6 -0.05 -0.09 0.00 -0.03 -0.02 -0.09 0.10 0.04 -0.05 7 6 -0.08 0.21 -0.05 0.06 -0.05 0.02 -0.05 -0.03 0.01 8 6 0.15 0.02 0.03 -0.05 0.01 -0.01 -0.05 -0.09 0.01 9 6 -0.08 -0.02 -0.03 0.03 0.01 -0.01 -0.10 -0.00 0.04 10 6 -0.01 0.01 -0.03 -0.01 0.00 0.02 0.18 -0.01 0.03 11 1 -0.08 0.00 -0.03 -0.12 -0.01 0.01 0.26 -0.11 0.07 12 1 0.10 -0.02 -0.01 -0.06 0.02 -0.05 0.64 -0.11 0.07 13 1 -0.26 -0.09 0.10 0.16 0.14 -0.04 -0.16 -0.07 0.04 14 1 -0.11 -0.16 0.04 -0.09 -0.10 0.02 -0.18 -0.09 0.05 15 1 0.00 0.52 0.03 0.23 0.24 0.06 -0.09 -0.07 0.01 16 7 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 17 8 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 0.00 18 8 0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 19 1 -0.08 -0.12 0.23 -0.13 0.09 0.59 0.06 0.09 0.27 20 1 0.19 -0.24 -0.36 0.12 -0.02 -0.50 -0.06 -0.02 -0.21 21 1 0.07 0.03 -0.20 0.14 0.01 -0.28 -0.10 -0.03 -0.07 22 8 -0.05 0.03 -0.02 0.02 -0.01 0.00 -0.02 -0.02 -0.00 23 1 0.08 -0.19 0.14 0.05 0.06 0.07 -0.19 0.14 -0.22 24 1 -0.03 -0.12 0.02 -0.09 0.08 -0.05 0.00 0.15 -0.10 31 32 33 A A A Frequencies -- 1055.1510 1063.6219 1083.7548 Red. masses -- 1.7367 1.5643 2.0678 Frc consts -- 1.1392 1.0427 1.4310 IR Inten -- 5.6014 2.4131 6.7365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.10 0.00 -0.02 -0.06 -0.02 0.08 0.03 2 6 -0.00 0.01 0.08 0.00 0.01 0.05 -0.03 -0.06 -0.07 3 6 -0.01 -0.00 -0.06 -0.01 0.01 0.02 -0.09 -0.01 0.03 4 6 0.03 -0.00 0.08 0.05 -0.02 -0.14 0.07 -0.00 -0.03 5 6 0.00 -0.02 -0.09 -0.02 -0.00 0.08 0.01 -0.02 -0.01 6 6 -0.05 -0.00 0.06 -0.02 0.00 0.01 -0.12 -0.03 0.06 7 6 0.02 0.02 -0.03 0.01 0.00 -0.01 0.09 0.06 0.01 8 6 -0.03 0.02 0.05 -0.02 0.01 0.04 -0.00 0.02 -0.06 9 6 0.00 -0.02 -0.07 0.02 -0.02 -0.06 -0.08 -0.02 0.06 10 6 0.03 0.03 0.09 -0.00 0.03 0.06 0.10 -0.06 -0.03 11 1 -0.12 -0.21 0.13 -0.01 -0.18 0.11 0.16 0.12 -0.07 12 1 0.23 0.01 -0.17 0.05 0.04 -0.16 0.12 -0.08 0.19 13 1 0.03 0.19 0.06 -0.02 0.09 0.07 -0.08 -0.12 -0.03 14 1 -0.16 -0.37 0.06 0.04 -0.14 0.01 -0.21 -0.00 0.03 15 1 0.29 0.07 -0.08 0.11 0.03 -0.03 0.18 0.51 0.12 16 7 -0.01 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 17 8 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 18 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.02 19 1 -0.01 -0.00 -0.31 -0.02 0.04 -0.09 -0.10 0.02 -0.26 20 1 -0.09 0.03 0.39 0.03 -0.05 -0.36 0.15 -0.05 0.06 21 1 0.17 0.03 -0.32 -0.08 0.11 0.77 0.21 0.23 0.25 22 8 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.03 -0.02 0.02 23 1 0.02 0.17 0.06 0.01 0.14 0.03 -0.05 0.05 -0.11 24 1 -0.19 -0.04 -0.09 -0.10 -0.22 0.01 0.04 0.37 -0.08 34 35 36 A A A Frequencies -- 1097.8028 1125.1255 1152.7827 Red. masses -- 2.0919 1.4182 1.5686 Frc consts -- 1.4854 1.0577 1.2281 IR Inten -- 17.8630 71.1985 1.6059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.03 -0.00 -0.02 -0.03 -0.04 -0.04 0.07 2 6 0.07 0.06 0.01 0.01 0.02 0.04 0.07 0.05 -0.05 3 6 0.02 0.10 -0.00 0.00 0.00 -0.02 0.03 0.01 0.02 4 6 0.16 -0.02 0.05 -0.03 0.01 0.01 -0.02 0.01 -0.03 5 6 -0.09 -0.09 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.00 6 6 -0.06 0.05 -0.04 0.01 0.01 0.05 0.04 0.01 0.05 7 6 0.01 -0.04 0.02 0.04 -0.05 0.02 -0.01 -0.02 -0.01 8 6 -0.06 0.00 -0.03 -0.04 -0.06 0.00 -0.09 -0.09 -0.00 9 6 0.04 -0.04 0.04 0.00 0.01 -0.01 0.05 0.04 -0.01 10 6 -0.01 0.05 -0.05 -0.01 0.03 0.02 -0.04 0.02 -0.05 11 1 0.02 -0.01 -0.03 0.08 -0.08 0.06 -0.28 0.13 -0.12 12 1 -0.01 0.06 -0.07 -0.04 0.04 -0.08 0.09 -0.01 0.02 13 1 0.05 -0.14 -0.04 0.05 0.05 -0.02 0.33 0.28 -0.10 14 1 0.00 0.10 -0.03 0.23 0.16 -0.03 -0.21 -0.19 0.04 15 1 -0.09 -0.13 0.01 -0.47 0.66 0.35 0.44 0.31 -0.02 16 7 0.00 0.00 -0.00 -0.00 0.05 -0.04 -0.00 -0.00 0.01 17 8 -0.00 -0.00 -0.00 0.04 0.01 0.03 0.01 0.00 0.00 18 8 0.00 -0.00 0.00 -0.03 -0.06 -0.04 -0.00 0.00 0.00 19 1 -0.20 0.51 -0.01 0.05 -0.03 -0.11 0.11 -0.14 -0.10 20 1 -0.36 -0.05 -0.04 0.02 -0.00 0.04 -0.07 0.00 -0.02 21 1 0.46 0.27 -0.04 -0.04 -0.02 -0.06 -0.15 -0.08 0.09 22 8 -0.00 -0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 23 1 -0.08 -0.19 -0.06 -0.00 0.07 0.01 -0.02 -0.36 0.02 24 1 0.14 -0.17 0.08 -0.01 -0.23 0.05 0.10 0.19 -0.01 37 38 39 A A A Frequencies -- 1164.9868 1197.2494 1209.4110 Red. masses -- 1.4597 1.2151 1.9632 Frc consts -- 1.1673 1.0262 1.6918 IR Inten -- 36.8474 8.9450 6.2544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 0.02 -0.01 0.01 0.08 -0.06 2 6 0.05 0.05 0.06 -0.02 -0.02 -0.01 -0.11 -0.09 -0.01 3 6 -0.06 -0.03 -0.01 0.04 -0.03 0.01 0.12 -0.01 0.03 4 6 -0.03 0.01 0.01 0.00 0.02 -0.00 0.02 0.07 -0.00 5 6 0.03 0.00 0.00 0.04 -0.04 0.01 -0.05 -0.05 -0.01 6 6 -0.01 -0.01 0.01 -0.02 0.03 -0.01 0.04 0.03 0.01 7 6 0.01 0.06 0.01 -0.01 0.04 -0.00 -0.08 -0.02 -0.00 8 6 -0.03 -0.08 -0.09 -0.05 -0.06 0.01 0.02 -0.10 -0.02 9 6 -0.01 0.02 0.05 -0.02 0.02 -0.01 -0.06 0.05 0.01 10 6 -0.01 0.02 -0.03 0.01 0.00 0.02 0.04 -0.03 0.06 11 1 0.29 -0.04 0.04 -0.03 -0.01 0.02 0.20 -0.06 0.09 12 1 -0.03 0.02 -0.02 -0.06 0.02 -0.03 -0.40 0.08 -0.08 13 1 -0.05 -0.14 -0.04 0.13 0.17 -0.04 0.19 0.25 -0.08 14 1 0.23 0.34 -0.06 0.08 0.04 -0.00 0.23 0.22 -0.01 15 1 0.59 0.02 -0.15 -0.09 -0.13 -0.04 0.26 0.07 -0.06 16 7 0.00 -0.03 0.02 0.00 -0.00 0.01 0.00 -0.01 0.00 17 8 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 8 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 19 1 0.00 -0.05 -0.00 -0.19 0.62 -0.09 0.07 -0.08 0.02 20 1 0.19 -0.03 0.04 0.60 -0.16 0.13 -0.37 0.01 -0.07 21 1 -0.00 0.02 -0.10 -0.14 -0.14 -0.01 0.25 0.33 0.01 22 8 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.00 23 1 -0.04 0.20 -0.07 0.03 -0.11 0.06 0.08 -0.15 0.12 24 1 0.08 -0.43 0.14 -0.04 0.10 -0.04 -0.13 0.11 -0.08 40 41 42 A A A Frequencies -- 1223.5515 1276.0110 1289.2146 Red. masses -- 1.6878 1.3158 1.6989 Frc consts -- 1.4887 1.2622 1.6637 IR Inten -- 10.4750 7.3375 33.1318 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.05 -0.01 -0.02 -0.02 0.06 -0.03 0.04 2 6 -0.01 -0.01 -0.01 0.05 0.03 -0.03 -0.11 -0.09 -0.01 3 6 -0.05 -0.10 0.00 -0.03 0.03 0.00 0.08 0.11 0.01 4 6 -0.02 0.06 -0.01 0.00 -0.02 0.00 0.04 0.00 0.01 5 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.04 -0.00 6 6 0.00 0.04 -0.01 -0.01 -0.02 -0.00 0.03 0.00 0.02 7 6 -0.04 -0.01 -0.01 0.04 0.03 0.01 -0.06 -0.05 -0.00 8 6 0.05 -0.12 0.03 -0.01 0.01 -0.04 -0.04 0.02 -0.05 9 6 0.05 0.06 -0.05 -0.02 -0.05 -0.03 0.04 -0.03 0.00 10 6 -0.08 0.01 0.00 -0.01 0.04 0.10 -0.02 0.02 -0.00 11 1 -0.32 0.08 -0.05 -0.21 -0.13 0.12 -0.21 0.04 -0.04 12 1 0.49 -0.12 0.10 0.15 0.01 -0.06 0.25 -0.04 0.02 13 1 -0.15 -0.09 0.04 -0.18 -0.17 0.04 -0.17 -0.22 0.05 14 1 0.14 0.01 -0.01 0.49 0.33 -0.10 0.12 0.14 -0.06 15 1 -0.08 -0.06 -0.01 0.06 -0.04 -0.01 0.29 0.23 -0.01 16 7 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 18 8 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 19 1 -0.01 0.08 -0.02 0.01 -0.13 0.04 -0.02 0.22 -0.06 20 1 0.03 -0.01 0.01 -0.03 0.01 -0.01 -0.14 -0.01 -0.02 21 1 0.37 0.51 0.03 -0.04 -0.07 -0.01 -0.29 -0.38 -0.03 22 8 -0.01 0.02 -0.00 0.00 -0.01 0.01 0.01 0.02 0.00 23 1 0.01 0.27 -0.05 0.07 -0.36 0.16 -0.05 0.49 -0.15 24 1 0.00 0.12 -0.01 -0.13 0.44 -0.20 -0.03 0.09 -0.01 43 44 45 A A A Frequencies -- 1344.8277 1368.1784 1376.6004 Red. masses -- 1.9292 1.5532 2.7763 Frc consts -- 2.0557 1.7130 3.0998 IR Inten -- 28.0765 41.7418 163.0671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 0.03 -0.14 0.02 0.01 0.15 -0.05 2 6 -0.05 -0.04 0.01 0.01 0.01 -0.02 -0.04 -0.02 0.00 3 6 0.06 0.03 0.00 0.01 0.01 0.00 0.02 0.04 -0.00 4 6 0.02 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 5 6 -0.03 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 0.00 6 6 -0.04 -0.03 -0.02 -0.01 0.01 -0.01 -0.02 0.04 -0.01 7 6 0.13 0.15 0.02 0.02 0.03 0.00 -0.05 -0.00 0.00 8 6 -0.07 -0.06 0.01 -0.03 -0.04 0.01 -0.00 0.02 -0.00 9 6 -0.06 -0.05 0.00 0.05 0.05 0.02 0.06 0.03 -0.01 10 6 0.04 0.02 -0.03 -0.05 0.04 -0.01 -0.08 -0.04 0.00 11 1 -0.34 0.11 -0.12 0.55 -0.16 0.14 0.17 0.00 0.03 12 1 0.17 -0.00 -0.01 -0.24 0.09 -0.11 0.34 -0.15 0.17 13 1 0.35 0.28 -0.14 -0.06 -0.04 0.04 -0.23 -0.24 0.07 14 1 0.18 0.06 -0.00 -0.23 -0.10 0.03 -0.11 -0.12 0.02 15 1 -0.20 -0.38 -0.05 -0.01 -0.13 -0.04 0.22 -0.13 -0.10 16 7 -0.04 0.02 0.04 -0.05 0.03 0.04 -0.14 0.08 0.09 17 8 0.04 0.01 0.01 0.06 0.01 0.01 0.17 0.03 0.03 18 8 -0.01 -0.04 -0.05 -0.01 -0.04 -0.04 -0.03 -0.10 -0.11 19 1 0.04 -0.38 0.11 0.02 -0.13 0.03 0.01 -0.08 0.03 20 1 -0.07 -0.01 -0.01 0.05 -0.03 0.01 0.09 -0.05 0.02 21 1 -0.01 -0.03 0.00 0.01 0.00 -0.00 -0.01 -0.05 -0.00 22 8 0.01 0.01 -0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 23 1 -0.06 0.29 -0.11 -0.04 0.27 -0.12 0.14 -0.48 0.21 24 1 0.09 -0.14 0.09 -0.18 0.49 -0.23 0.03 -0.33 0.13 46 47 48 A A A Frequencies -- 1385.5268 1408.9774 1443.1890 Red. masses -- 2.1796 1.8614 1.2455 Frc consts -- 2.4652 2.1772 1.5284 IR Inten -- 59.6679 7.5972 50.6830 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.02 -0.02 0.01 0.01 0.01 0.01 2 6 -0.05 -0.04 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 3 6 0.01 0.03 -0.00 -0.01 0.03 -0.00 0.05 -0.05 0.02 4 6 0.03 0.04 0.00 -0.04 -0.07 -0.00 0.01 -0.00 0.00 5 6 -0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 -0.01 6 6 -0.00 -0.07 0.01 -0.01 0.06 -0.00 0.02 0.02 -0.00 7 6 0.10 0.08 0.00 -0.07 -0.07 -0.01 0.01 -0.01 0.00 8 6 -0.07 -0.08 0.01 0.10 0.08 0.01 -0.04 0.04 -0.02 9 6 0.05 0.02 0.01 -0.09 -0.12 0.04 0.04 -0.07 -0.01 10 6 -0.15 0.01 -0.02 -0.09 0.06 -0.05 -0.01 0.00 -0.00 11 1 0.55 -0.11 0.12 0.35 -0.13 0.07 -0.01 -0.02 0.00 12 1 0.48 -0.14 0.13 0.44 -0.06 0.07 0.06 -0.02 0.03 13 1 0.03 0.00 0.02 0.54 0.35 -0.20 -0.16 0.37 0.50 14 1 -0.12 -0.05 0.01 0.19 0.07 0.01 -0.37 0.46 -0.31 15 1 -0.25 -0.04 0.05 0.09 0.06 -0.01 -0.01 0.01 0.02 16 7 0.07 -0.05 -0.05 -0.00 0.01 0.00 0.00 -0.01 -0.01 17 8 -0.09 -0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 18 8 0.02 0.05 0.05 -0.00 0.00 0.00 0.00 0.01 0.01 19 1 -0.02 0.00 -0.00 0.01 -0.02 -0.01 0.07 -0.14 0.03 20 1 -0.27 0.06 -0.05 0.17 -0.03 0.03 0.22 -0.05 0.04 21 1 -0.14 -0.15 -0.02 0.10 0.09 0.02 0.09 0.08 -0.01 22 8 0.02 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 23 1 0.12 -0.25 0.13 0.03 0.06 0.03 -0.01 -0.05 -0.09 24 1 -0.06 -0.04 0.01 0.01 0.09 -0.03 -0.09 -0.04 0.01 49 50 51 A A A Frequencies -- 1444.7059 1479.1819 1503.2961 Red. masses -- 1.9361 1.0999 3.5600 Frc consts -- 2.3809 1.4179 4.7402 IR Inten -- 102.3310 36.3626 217.8413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 -0.06 -0.03 -0.05 -0.02 0.00 -0.01 2 6 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.00 3 6 0.02 0.12 -0.01 0.01 -0.02 0.01 -0.09 0.25 -0.04 4 6 0.01 -0.09 0.01 0.01 0.01 0.00 -0.11 -0.11 -0.01 5 6 -0.09 -0.04 -0.01 -0.02 0.00 -0.00 0.22 -0.05 0.04 6 6 -0.02 0.16 -0.02 0.01 -0.00 0.00 -0.11 0.07 -0.02 7 6 0.02 -0.04 0.01 0.00 -0.00 0.00 -0.01 0.02 -0.00 8 6 -0.03 -0.04 0.00 -0.01 0.01 -0.01 0.13 -0.19 0.04 9 6 0.02 0.05 -0.00 0.01 -0.00 0.00 0.02 0.00 -0.03 10 6 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.03 -0.03 0.02 11 1 -0.04 0.02 -0.01 0.02 -0.04 0.01 -0.07 0.13 -0.05 12 1 -0.04 -0.00 -0.01 -0.00 -0.01 0.04 -0.11 0.01 -0.11 13 1 -0.08 -0.26 -0.13 -0.03 0.01 0.05 -0.14 0.38 0.41 14 1 0.09 -0.20 0.11 -0.05 0.03 -0.02 -0.32 0.26 -0.22 15 1 -0.05 0.00 0.04 -0.00 0.00 0.00 -0.02 -0.05 -0.02 16 7 0.05 -0.03 -0.04 -0.00 -0.00 -0.00 0.02 0.00 0.01 17 8 -0.05 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 18 8 0.01 0.04 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.17 -0.54 0.08 0.02 -0.02 0.01 -0.11 0.00 -0.04 20 1 0.60 -0.18 0.12 0.04 -0.01 0.01 -0.32 0.05 -0.05 21 1 0.14 0.05 0.02 0.00 -0.00 0.00 -0.02 -0.01 -0.00 22 8 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.01 23 1 0.00 -0.02 0.01 0.12 0.27 0.65 0.01 0.05 0.12 24 1 -0.00 -0.02 0.01 0.67 0.14 -0.04 0.15 0.01 0.01 52 53 54 A A A Frequencies -- 1527.5219 1566.8380 1641.3770 Red. masses -- 1.0919 3.6404 6.0858 Frc consts -- 1.5010 5.2656 9.6601 IR Inten -- 12.7881 23.5373 69.4415 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 2 6 -0.01 -0.00 -0.00 0.04 -0.01 0.01 0.03 -0.01 0.01 3 6 0.00 0.01 -0.00 -0.23 -0.04 -0.04 0.12 -0.23 0.04 4 6 -0.01 -0.01 -0.00 0.24 0.22 0.02 -0.05 0.13 -0.02 5 6 0.02 -0.00 0.00 -0.11 -0.11 -0.01 0.31 -0.23 0.08 6 6 -0.01 0.00 -0.00 -0.01 0.10 -0.02 -0.23 0.30 -0.07 7 6 0.00 0.00 0.00 -0.04 -0.04 -0.00 0.04 -0.06 0.01 8 6 -0.00 -0.01 0.00 0.17 -0.08 0.04 -0.15 0.17 -0.04 9 6 0.00 0.01 -0.01 -0.03 -0.00 -0.01 0.02 -0.02 0.01 10 6 0.03 0.05 -0.06 0.01 0.00 -0.01 -0.01 0.01 0.00 11 1 -0.20 -0.67 0.12 -0.02 -0.05 0.00 0.03 0.02 0.01 12 1 -0.16 0.02 0.68 -0.04 0.00 0.06 0.06 -0.01 -0.03 13 1 -0.01 0.00 -0.00 0.09 0.24 0.06 -0.03 -0.17 -0.06 14 1 -0.01 -0.02 -0.00 -0.03 0.10 -0.05 0.04 -0.07 0.04 15 1 0.00 -0.00 -0.00 -0.04 -0.05 -0.00 -0.03 -0.03 0.02 16 7 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.04 -0.03 17 8 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 18 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.02 19 1 -0.01 0.00 -0.00 0.08 -0.25 0.04 -0.07 -0.45 0.03 20 1 -0.02 0.01 -0.00 -0.01 -0.16 0.02 -0.46 -0.11 -0.06 21 1 0.01 0.01 -0.00 -0.47 -0.59 -0.03 -0.22 -0.03 -0.05 22 8 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.03 0.02 -0.01 23 1 0.00 -0.00 -0.02 -0.00 -0.03 -0.02 0.01 -0.00 0.01 24 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 55 56 57 A A A Frequencies -- 1736.1225 1818.7234 3002.4331 Red. masses -- 13.6967 12.2988 1.0731 Frc consts -- 24.3236 23.9687 5.6997 IR Inten -- 253.2965 144.4261 37.5826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 -0.07 0.01 0.00 -0.00 -0.00 2 6 0.02 -0.01 0.00 -0.46 0.63 -0.13 0.00 0.00 -0.00 3 6 0.01 -0.03 0.00 -0.01 -0.10 0.01 -0.00 0.00 -0.00 4 6 0.01 0.02 0.00 0.01 0.06 -0.00 -0.00 -0.00 0.00 5 6 -0.01 -0.01 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 6 6 0.01 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 7 6 -0.04 -0.04 -0.02 -0.01 -0.01 -0.00 -0.01 0.02 -0.05 8 6 -0.02 0.05 0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 9 6 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.03 -0.04 10 6 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 11 1 0.04 0.01 0.00 -0.02 0.03 -0.02 0.01 -0.01 -0.05 12 1 0.01 -0.01 -0.00 -0.01 -0.02 -0.02 -0.00 -0.01 0.00 13 1 -0.03 -0.01 0.02 0.00 0.01 -0.00 -0.09 0.07 -0.11 14 1 -0.08 -0.04 0.02 0.01 0.00 0.01 -0.12 0.28 0.62 15 1 0.18 -0.07 -0.07 0.00 -0.00 -0.00 0.16 -0.19 0.66 16 7 0.55 0.40 0.43 0.01 0.01 0.01 -0.00 -0.00 -0.00 17 8 -0.34 -0.09 -0.10 -0.01 -0.00 -0.00 0.00 0.00 0.00 18 8 -0.12 -0.25 -0.26 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.05 -0.09 0.02 0.00 -0.02 0.00 -0.01 -0.00 0.00 20 1 0.02 -0.02 0.01 -0.07 -0.01 -0.01 -0.00 -0.00 -0.00 21 1 -0.01 -0.01 -0.00 -0.11 -0.05 -0.02 -0.00 -0.00 0.00 22 8 -0.01 0.01 -0.00 0.34 -0.39 0.09 -0.00 -0.00 0.00 23 1 0.00 -0.02 0.01 -0.03 0.22 -0.04 -0.00 -0.00 0.00 24 1 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3008.0953 3030.3292 3071.8311 Red. masses -- 1.0765 1.0714 1.0673 Frc consts -- 5.7394 5.7966 5.9338 IR Inten -- 28.4117 1.9311 14.7298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 -0.03 -0.07 -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 -0.01 0.02 -0.05 -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 -0.01 0.03 0.05 -0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 -0.07 11 1 -0.01 0.02 0.06 0.02 -0.03 -0.12 -0.13 0.24 0.83 12 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.08 -0.37 -0.05 13 1 0.05 -0.04 0.07 0.01 -0.01 0.01 -0.16 0.13 -0.17 14 1 0.12 -0.28 -0.63 0.00 -0.01 -0.02 -0.00 0.00 0.02 15 1 0.16 -0.19 0.65 0.00 -0.00 0.00 -0.01 0.01 -0.02 16 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 8 -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 1 -0.01 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 0.00 0.00 -0.00 0.20 0.01 -0.07 0.09 0.01 -0.03 24 1 -0.00 -0.00 -0.01 -0.08 0.33 0.90 -0.01 0.03 0.10 61 62 63 A A A Frequencies -- 3089.7313 3131.1815 3132.7342 Red. masses -- 1.0879 1.0963 1.0961 Frc consts -- 6.1190 6.3330 6.3380 IR Inten -- 3.8043 2.5678 1.0418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.04 -0.00 0.01 -0.07 -0.00 0.03 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 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 -0.05 0.03 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.02 -0.01 -0.07 -0.03 0.00 0.04 0.02 11 1 -0.04 0.06 0.22 -0.05 0.07 0.28 0.04 -0.06 -0.24 12 1 -0.03 -0.11 -0.01 0.17 0.79 0.06 -0.09 -0.42 -0.03 13 1 0.58 -0.46 0.59 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.04 0.08 0.15 -0.01 0.01 0.03 0.01 -0.01 -0.02 15 1 0.01 -0.01 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 8 -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 1 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 0.03 0.00 -0.01 0.47 0.04 -0.13 0.81 0.07 -0.22 24 1 -0.00 0.00 0.01 -0.00 -0.02 -0.05 0.00 -0.07 -0.19 64 65 66 A A A Frequencies -- 3206.3511 3228.8338 3240.4719 Red. masses -- 1.0911 1.0897 1.0981 Frc consts -- 6.6088 6.6935 6.7940 IR Inten -- 12.3422 12.8941 8.2790 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 -0.06 0.06 -0.02 -0.01 0.01 -0.00 0.01 -0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.05 -0.00 -0.01 -0.07 0.01 6 6 0.00 0.00 0.00 -0.07 -0.02 -0.01 -0.05 -0.01 -0.01 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 0.00 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 -0.00 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 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 16 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 8 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 1 -0.04 -0.01 -0.00 0.77 0.22 0.09 0.55 0.15 0.06 20 1 0.02 0.13 -0.01 -0.12 -0.56 0.04 0.16 0.79 -0.06 21 1 0.71 -0.65 0.20 0.08 -0.07 0.02 -0.06 0.05 -0.02 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 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 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 -- 1514.998417 3285.194300 4462.339062 X 0.998954 0.045618 0.003285 Y -0.045578 0.998898 -0.011171 Z -0.003791 0.011009 0.999932 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05717 0.02636 0.01941 Rotational constants (GHZ): 1.19125 0.54936 0.40444 Zero-point vibrational energy 492550.1 (Joules/Mol) 117.72231 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.30 74.96 118.92 182.52 255.35 (Kelvin) 272.01 385.88 407.24 452.60 506.19 585.16 620.63 639.25 691.10 765.53 784.92 839.84 917.98 993.22 1038.56 1047.20 1125.26 1174.52 1210.35 1244.69 1272.19 1309.66 1394.90 1464.66 1500.59 1518.13 1530.31 1559.28 1579.49 1618.80 1658.60 1676.16 1722.57 1740.07 1760.42 1835.90 1854.89 1934.91 1968.50 1980.62 1993.46 2027.20 2076.43 2078.61 2128.21 2162.91 2197.76 2254.33 2361.58 2497.89 2616.74 4319.83 4327.98 4359.97 4419.68 4445.43 4505.07 4507.31 4613.22 4645.57 4662.32 Zero-point correction= 0.187602 (Hartree/Particle) Thermal correction to Energy= 0.199346 Thermal correction to Enthalpy= 0.200290 Thermal correction to Gibbs Free Energy= 0.148862 Sum of electronic and zero-point Energies= -666.915340 Sum of electronic and thermal Energies= -666.903596 Sum of electronic and thermal Enthalpies= -666.902652 Sum of electronic and thermal Free Energies= -666.954080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.091 45.003 108.239 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.663 Rotational 0.889 2.981 31.474 Vibrational 123.314 39.041 35.102 Vibration 1 0.595 1.980 5.039 Vibration 2 0.596 1.977 4.736 Vibration 3 0.600 1.961 3.827 Vibration 4 0.611 1.926 2.993 Vibration 5 0.628 1.870 2.355 Vibration 6 0.633 1.855 2.237 Vibration 7 0.673 1.732 1.608 Vibration 8 0.682 1.705 1.515 Vibration 9 0.702 1.646 1.338 Vibration 10 0.728 1.572 1.158 Vibration 11 0.771 1.456 0.938 Vibration 12 0.792 1.402 0.854 Vibration 13 0.804 1.373 0.813 Vibration 14 0.837 1.294 0.709 Vibration 15 0.887 1.179 0.583 Vibration 16 0.901 1.149 0.553 Vibration 17 0.941 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.337542D-68 -68.471672 -157.661852 Total V=0 0.659759D+18 17.819385 41.030650 Vib (Bot) 0.191242D-82 -82.718416 -190.466191 Vib (Bot) 1 0.462767D+01 0.665362 1.532054 Vib (Bot) 2 0.396720D+01 0.598484 1.378060 Vib (Bot) 3 0.249065D+01 0.396313 0.912544 Vib (Bot) 4 0.160833D+01 0.206375 0.475196 Vib (Bot) 5 0.113268D+01 0.054107 0.124587 Vib (Bot) 6 0.105900D+01 0.024898 0.057329 Vib (Bot) 7 0.721238D+00 -0.141921 -0.326786 Vib (Bot) 8 0.678168D+00 -0.168663 -0.388360 Vib (Bot) 9 0.599503D+00 -0.222209 -0.511655 Vib (Bot) 10 0.523793D+00 -0.280840 -0.646658 Vib (Bot) 11 0.436082D+00 -0.360432 -0.829925 Vib (Bot) 12 0.403498D+00 -0.394158 -0.907583 Vib (Bot) 13 0.387748D+00 -0.411451 -0.947401 Vib (Bot) 14 0.348083D+00 -0.458317 -1.055313 Vib (Bot) 15 0.299998D+00 -0.522882 -1.203980 Vib (Bot) 16 0.288889D+00 -0.539269 -1.241714 Vib (Bot) 17 0.260080D+00 -0.584893 -1.346766 Vib (V=0) 0.373802D+04 3.572642 8.226312 Vib (V=0) 1 0.515460D+01 0.712195 1.639890 Vib (V=0) 2 0.449858D+01 0.653076 1.503762 Vib (V=0) 3 0.304034D+01 0.482923 1.111971 Vib (V=0) 4 0.218426D+01 0.339304 0.781276 Vib (V=0) 5 0.173813D+01 0.240082 0.552810 Vib (V=0) 6 0.167111D+01 0.223004 0.513486 Vib (V=0) 7 0.137760D+01 0.139124 0.320344 Vib (V=0) 8 0.134256D+01 0.127935 0.294580 Vib (V=0) 9 0.128064D+01 0.107428 0.247362 Vib (V=0) 10 0.122413D+01 0.087826 0.202228 Vib (V=0) 11 0.116345D+01 0.065748 0.151391 Vib (V=0) 12 0.114250D+01 0.057858 0.133222 Vib (V=0) 13 0.113273D+01 0.054127 0.124631 Vib (V=0) 14 0.110923D+01 0.045022 0.103667 Vib (V=0) 15 0.108309D+01 0.034666 0.079822 Vib (V=0) 16 0.107746D+01 0.032400 0.074604 Vib (V=0) 17 0.106360D+01 0.026777 0.061657 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104624D+09 8.019630 18.465880 Rotational 0.168699D+07 6.227114 14.338459 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003002 0.000004232 -0.000000453 2 6 -0.000012811 -0.000007119 -0.000008353 3 6 0.000010245 0.000003425 0.000018327 4 6 -0.000011264 0.000000561 -0.000022278 5 6 0.000012534 -0.000003173 0.000006797 6 6 -0.000000452 0.000007029 0.000001233 7 6 -0.000000070 -0.000003147 0.000006665 8 6 -0.000007818 -0.000006159 -0.000000312 9 6 -0.000005188 -0.000001492 0.000003079 10 6 0.000007064 0.000000872 -0.000000246 11 1 -0.000000149 -0.000000111 0.000000694 12 1 -0.000000665 -0.000001505 0.000000256 13 1 0.000002514 0.000001109 0.000000580 14 1 0.000004891 0.000001290 -0.000000507 15 1 0.000000223 0.000006072 -0.000001108 16 7 0.000021089 -0.000014235 0.000001241 17 8 -0.000013008 0.000001139 -0.000001302 18 8 -0.000009325 0.000008548 -0.000003685 19 1 0.000000791 0.000000955 -0.000002614 20 1 -0.000001713 0.000001434 -0.000000964 21 1 0.000001916 0.000000041 0.000003177 22 8 0.000003199 0.000001940 -0.000000470 23 1 0.000000445 -0.000000369 0.000000452 24 1 0.000000555 -0.000001338 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022278 RMS 0.000006466 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014355 RMS 0.000003178 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 --- 0.00188 0.00224 0.00298 0.00366 0.00633 Eigenvalues --- 0.01199 0.01324 0.01614 0.01975 0.02216 Eigenvalues --- 0.02317 0.02759 0.03187 0.03234 0.03403 Eigenvalues --- 0.04009 0.04111 0.04356 0.04405 0.05249 Eigenvalues --- 0.05390 0.06546 0.07555 0.07585 0.07822 Eigenvalues --- 0.08348 0.09331 0.10503 0.11050 0.11493 Eigenvalues --- 0.12097 0.12507 0.17213 0.17555 0.17995 Eigenvalues --- 0.18599 0.18782 0.19039 0.20209 0.21645 Eigenvalues --- 0.24312 0.25869 0.26134 0.26426 0.28385 Eigenvalues --- 0.29444 0.31840 0.32150 0.32585 0.32726 Eigenvalues --- 0.33104 0.33588 0.34043 0.34657 0.34786 Eigenvalues --- 0.35878 0.36436 0.36785 0.36921 0.38634 Eigenvalues --- 0.40824 0.43277 0.53199 0.66399 0.83990 Eigenvalues --- 0.87665 Angle between quadratic step and forces= 77.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021471 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85615 0.00000 0.00000 -0.00000 -0.00000 2.85615 R2 2.90131 0.00000 0.00000 0.00002 0.00002 2.90133 R3 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R4 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08128 R5 2.87861 0.00001 0.00000 0.00006 0.00006 2.87867 R6 2.29115 -0.00000 0.00000 -0.00001 -0.00001 2.29114 R7 2.66447 -0.00001 0.00000 -0.00004 -0.00004 2.66443 R8 2.62086 -0.00000 0.00000 -0.00001 -0.00001 2.62085 R9 2.67388 0.00001 0.00000 0.00005 0.00005 2.67393 R10 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 R11 2.57761 -0.00000 0.00000 -0.00001 -0.00001 2.57760 R12 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R13 2.80172 -0.00000 0.00000 -0.00001 -0.00001 2.80171 R14 2.05259 -0.00000 0.00000 -0.00000 -0.00000 2.05259 R15 2.82354 -0.00000 0.00000 0.00000 0.00000 2.82354 R16 2.08728 -0.00000 0.00000 -0.00003 -0.00003 2.08726 R17 3.02816 -0.00000 0.00000 0.00001 0.00001 3.02817 R18 2.82058 -0.00000 0.00000 -0.00002 -0.00002 2.82056 R19 2.90959 -0.00000 0.00000 -0.00003 -0.00003 2.90957 R20 2.07194 0.00000 0.00000 0.00001 0.00001 2.07196 R21 2.08571 0.00000 0.00000 0.00001 0.00001 2.08572 R22 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 R23 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 R24 2.28977 -0.00001 0.00000 -0.00002 -0.00002 2.28975 R25 2.28966 0.00001 0.00000 0.00002 0.00002 2.28968 A1 1.95985 -0.00000 0.00000 -0.00002 -0.00002 1.95982 A2 1.88926 -0.00000 0.00000 0.00001 0.00001 1.88926 A3 1.86785 0.00000 0.00000 0.00001 0.00001 1.86786 A4 1.96030 0.00000 0.00000 -0.00000 -0.00000 1.96029 A5 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A6 1.85979 0.00000 0.00000 0.00002 0.00002 1.85981 A7 2.03444 -0.00000 0.00000 -0.00003 -0.00003 2.03441 A8 2.17703 0.00000 0.00000 0.00003 0.00003 2.17706 A9 2.07154 -0.00000 0.00000 -0.00001 -0.00001 2.07153 A10 2.04995 0.00001 0.00000 0.00004 0.00004 2.04999 A11 2.12986 -0.00000 0.00000 -0.00002 -0.00002 2.12984 A12 2.10330 -0.00000 0.00000 -0.00002 -0.00002 2.10328 A13 2.15379 -0.00000 0.00000 0.00000 0.00000 2.15379 A14 2.02940 0.00000 0.00000 0.00004 0.00004 2.02945 A15 2.09991 -0.00000 0.00000 -0.00005 -0.00005 2.09986 A16 2.07471 0.00000 0.00000 0.00001 0.00001 2.07472 A17 2.09559 -0.00000 0.00000 -0.00003 -0.00003 2.09556 A18 2.11255 0.00000 0.00000 0.00002 0.00002 2.11257 A19 2.10762 -0.00000 0.00000 -0.00002 -0.00002 2.10761 A20 2.13541 0.00000 0.00000 0.00003 0.00003 2.13544 A21 2.04003 -0.00000 0.00000 -0.00001 -0.00001 2.04002 A22 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 A23 1.87379 0.00000 0.00000 0.00006 0.00006 1.87384 A24 1.87578 0.00000 0.00000 -0.00004 -0.00004 1.87574 A25 1.86883 0.00000 0.00000 0.00005 0.00005 1.86888 A26 2.00210 -0.00000 0.00000 -0.00004 -0.00004 2.00205 A27 1.74952 -0.00000 0.00000 -0.00001 -0.00001 1.74951 A28 2.05924 0.00000 0.00000 0.00002 0.00002 2.05926 A29 2.11435 0.00001 0.00000 0.00004 0.00004 2.11439 A30 2.10812 -0.00001 0.00000 -0.00006 -0.00006 2.10806 A31 1.96684 0.00000 0.00000 0.00003 0.00003 1.96687 A32 1.93066 -0.00000 0.00000 -0.00003 -0.00003 1.93063 A33 1.85757 -0.00000 0.00000 -0.00002 -0.00002 1.85755 A34 1.95215 0.00000 0.00000 0.00000 0.00000 1.95215 A35 1.92088 0.00000 0.00000 0.00005 0.00005 1.92093 A36 1.82822 -0.00000 0.00000 -0.00005 -0.00005 1.82818 A37 1.94497 0.00000 0.00000 0.00001 0.00001 1.94498 A38 1.92116 -0.00000 0.00000 -0.00002 -0.00002 1.92113 A39 1.92162 -0.00000 0.00000 -0.00001 -0.00001 1.92162 A40 1.90917 0.00000 0.00000 -0.00000 -0.00000 1.90916 A41 1.90117 0.00000 0.00000 0.00003 0.00003 1.90120 A42 1.86386 -0.00000 0.00000 -0.00000 -0.00000 1.86385 A43 1.98430 -0.00000 0.00000 -0.00001 -0.00001 1.98428 A44 2.04792 -0.00000 0.00000 -0.00001 -0.00001 2.04792 A45 2.25094 0.00001 0.00000 0.00002 0.00002 2.25096 D1 0.51528 0.00000 0.00000 0.00024 0.00024 0.51552 D2 -2.64716 -0.00000 0.00000 0.00016 0.00016 -2.64700 D3 2.68927 0.00000 0.00000 0.00023 0.00023 2.68950 D4 -0.47317 -0.00000 0.00000 0.00015 0.00015 -0.47302 D5 -1.59546 0.00000 0.00000 0.00026 0.00026 -1.59521 D6 1.52528 -0.00000 0.00000 0.00017 0.00017 1.52546 D7 -0.94645 -0.00000 0.00000 -0.00008 -0.00008 -0.94654 D8 1.17493 -0.00000 0.00000 -0.00010 -0.00010 1.17483 D9 -3.05805 -0.00000 0.00000 -0.00012 -0.00012 -3.05817 D10 -3.08064 0.00000 0.00000 -0.00008 -0.00008 -3.08072 D11 -0.95926 0.00000 0.00000 -0.00009 -0.00009 -0.95935 D12 1.09095 -0.00000 0.00000 -0.00011 -0.00011 1.09083 D13 1.13297 -0.00000 0.00000 -0.00009 -0.00009 1.13288 D14 -3.02883 -0.00000 0.00000 -0.00011 -0.00011 -3.02893 D15 -0.97862 -0.00000 0.00000 -0.00013 -0.00013 -0.97875 D16 3.09826 -0.00000 0.00000 -0.00024 -0.00024 3.09803 D17 -0.03009 -0.00000 0.00000 -0.00021 -0.00021 -0.03030 D18 -0.02380 0.00000 0.00000 -0.00016 -0.00016 -0.02396 D19 3.13103 0.00000 0.00000 -0.00014 -0.00014 3.13090 D20 -3.13571 0.00000 0.00000 0.00010 0.00010 -3.13561 D21 -0.00769 0.00000 0.00000 0.00008 0.00008 -0.00760 D22 -0.00715 0.00000 0.00000 0.00008 0.00008 -0.00707 D23 3.12088 0.00000 0.00000 0.00006 0.00006 3.12094 D24 -3.10399 -0.00000 0.00000 -0.00013 -0.00013 -3.10412 D25 -0.02034 0.00000 0.00000 -0.00002 -0.00002 -0.02036 D26 0.05124 -0.00000 0.00000 -0.00011 -0.00011 0.05113 D27 3.13489 0.00000 0.00000 0.00001 0.00001 3.13489 D28 0.00878 0.00000 0.00000 0.00002 0.00002 0.00879 D29 3.12286 -0.00000 0.00000 -0.00004 -0.00004 3.12282 D30 -3.11873 0.00000 0.00000 0.00003 0.00003 -3.11869 D31 -0.00465 -0.00000 0.00000 -0.00002 -0.00002 -0.00467 D32 -0.05625 -0.00000 0.00000 -0.00007 -0.00007 -0.05632 D33 3.10267 -0.00000 0.00000 -0.00004 -0.00004 3.10264 D34 3.11313 -0.00000 0.00000 -0.00001 -0.00001 3.11312 D35 -0.01113 0.00000 0.00000 0.00002 0.00002 -0.01111 D36 0.09962 0.00000 0.00000 0.00004 0.00004 0.09966 D37 -2.01451 -0.00000 0.00000 -0.00007 -0.00007 -2.01458 D38 2.39980 -0.00000 0.00000 -0.00006 -0.00006 2.39974 D39 -3.05839 0.00000 0.00000 0.00001 0.00001 -3.05839 D40 1.11067 -0.00000 0.00000 -0.00011 -0.00011 1.11056 D41 -0.75821 -0.00000 0.00000 -0.00010 -0.00010 -0.75831 D42 -0.09515 -0.00000 0.00000 0.00005 0.00005 -0.09510 D43 3.10417 -0.00000 0.00000 -0.00007 -0.00007 3.10410 D44 2.02151 0.00000 0.00000 0.00016 0.00016 2.02167 D45 -1.06235 0.00000 0.00000 0.00005 0.00005 -1.06231 D46 -2.33748 -0.00000 0.00000 0.00016 0.00016 -2.33732 D47 0.86184 -0.00000 0.00000 0.00004 0.00004 0.86188 D48 0.93192 -0.00000 0.00000 0.00043 0.00043 0.93235 D49 -2.20354 0.00000 0.00000 0.00059 0.00059 -2.20295 D50 -3.01802 -0.00000 0.00000 0.00035 0.00035 -3.01766 D51 0.12971 0.00000 0.00000 0.00051 0.00051 0.13022 D52 -1.02300 -0.00000 0.00000 0.00039 0.00039 -1.02261 D53 2.12473 0.00000 0.00000 0.00054 0.00054 2.12527 D54 -0.41819 0.00000 0.00000 0.00018 0.00018 -0.41801 D55 -2.61798 -0.00000 0.00000 0.00017 0.00017 -2.61780 D56 1.68883 0.00000 0.00000 0.00025 0.00025 1.68908 D57 2.66384 0.00000 0.00000 0.00030 0.00030 2.66414 D58 0.46405 0.00000 0.00000 0.00029 0.00029 0.46434 D59 -1.51233 0.00000 0.00000 0.00037 0.00037 -1.51196 D60 0.89645 -0.00000 0.00000 -0.00013 -0.00013 0.89632 D61 -1.23188 0.00000 0.00000 -0.00011 -0.00011 -1.23199 D62 3.01996 0.00000 0.00000 -0.00012 -0.00012 3.01984 D63 3.08463 -0.00000 0.00000 -0.00015 -0.00015 3.08448 D64 0.95629 0.00000 0.00000 -0.00012 -0.00012 0.95617 D65 -1.07505 -0.00000 0.00000 -0.00013 -0.00013 -1.07518 D66 -1.17393 -0.00000 0.00000 -0.00017 -0.00017 -1.17409 D67 2.98092 -0.00000 0.00000 -0.00014 -0.00014 2.98078 D68 0.94958 -0.00000 0.00000 -0.00015 -0.00015 0.94943 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-6.688058D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5114 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5353 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1014 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5233 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2124 -DE/DX = 0.0 ! ! R7 R(3,4) 1.41 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.415 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0889 -DE/DX = 0.0 ! ! R11 R(5,6) 1.364 -DE/DX = 0.0 ! ! R12 R(5,20) 1.085 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4826 -DE/DX = 0.0 ! ! R14 R(6,19) 1.0862 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4942 -DE/DX = 0.0 ! ! R16 R(7,15) 1.1045 -DE/DX = 0.0 ! ! R17 R(7,16) 1.6024 -DE/DX = 0.0 ! ! R18 R(8,9) 1.4926 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5397 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0964 -DE/DX = 0.0 ! ! R21 R(9,14) 1.1037 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R24 R(16,17) 1.2117 -DE/DX = 0.0 ! ! R25 R(16,18) 1.2116 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.2909 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.2464 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.0202 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.3167 -DE/DX = 0.0 ! ! A5 A(10,1,24) 110.1094 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.558 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5647 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.7345 -DE/DX = 0.0 ! ! A9 A(3,2,22) 118.6904 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.4538 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.0319 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.51 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.4032 -DE/DX = 0.0 ! ! A14 A(3,4,21) 116.2761 -DE/DX = 0.0 ! ! A15 A(5,4,21) 120.3161 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.872 -DE/DX = 0.0 ! ! A17 A(4,5,20) 120.0684 -DE/DX = 0.0 ! ! A18 A(6,5,20) 121.0405 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.758 -DE/DX = 0.0 ! ! A20 A(5,6,19) 122.3501 -DE/DX = 0.0 ! ! A21 A(7,6,19) 116.8849 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.2266 -DE/DX = 0.0 ! ! A23 A(6,7,15) 107.3601 -DE/DX = 0.0 ! ! A24 A(6,7,16) 107.4742 -DE/DX = 0.0 ! ! A25 A(8,7,15) 107.076 -DE/DX = 0.0 ! ! A26 A(8,7,16) 114.7117 -DE/DX = 0.0 ! ! A27 A(15,7,16) 100.2403 -DE/DX = 0.0 ! ! A28 A(3,8,7) 117.9857 -DE/DX = 0.0 ! ! A29 A(3,8,9) 121.1432 -DE/DX = 0.0 ! ! A30 A(7,8,9) 120.7864 -DE/DX = 0.0 ! ! A31 A(8,9,10) 112.6917 -DE/DX = 0.0 ! ! A32 A(8,9,13) 110.6187 -DE/DX = 0.0 ! ! A33 A(8,9,14) 106.4309 -DE/DX = 0.0 ! ! A34 A(10,9,13) 111.8497 -DE/DX = 0.0 ! ! A35 A(10,9,14) 110.0581 -DE/DX = 0.0 ! ! A36 A(13,9,14) 104.7495 -DE/DX = 0.0 ! ! A37 A(1,10,9) 111.4388 -DE/DX = 0.0 ! ! A38 A(1,10,11) 110.0741 -DE/DX = 0.0 ! ! A39 A(1,10,12) 110.1007 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.3871 -DE/DX = 0.0 ! ! A41 A(9,10,12) 108.9291 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.7912 -DE/DX = 0.0 ! ! A43 A(7,16,17) 113.6918 -DE/DX = 0.0 ! ! A44 A(7,16,18) 117.3374 -DE/DX = 0.0 ! ! A45 A(17,16,18) 128.9696 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 29.5234 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -151.671 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 154.0837 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -27.1107 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -91.4134 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 87.3922 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -54.2277 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 67.3187 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -175.2132 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -176.5079 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -54.9615 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 62.5066 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 64.9146 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -173.539 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -56.0709 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 177.5174 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -1.724 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) -1.3637 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) 179.3949 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -179.6632 -DE/DX = 0.0 ! ! D21 D(2,3,4,21) -0.4404 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.4097 -DE/DX = 0.0 ! ! D23 D(8,3,4,21) 178.8131 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -177.8457 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -1.1657 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 2.9357 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.6157 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.5028 -DE/DX = 0.0 ! ! D29 D(3,4,5,20) 178.9265 -DE/DX = 0.0 ! ! D30 D(21,4,5,6) -178.6899 -DE/DX = 0.0 ! ! D31 D(21,4,5,20) -0.2662 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -3.223 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) 177.7701 -DE/DX = 0.0 ! ! D34 D(20,5,6,7) 178.3692 -DE/DX = 0.0 ! ! D35 D(20,5,6,19) -0.6377 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 5.7076 -DE/DX = 0.0 ! ! D37 D(5,6,7,15) -115.4228 -DE/DX = 0.0 ! ! D38 D(5,6,7,16) 137.4985 -DE/DX = 0.0 ! ! D39 D(19,6,7,8) -175.233 -DE/DX = 0.0 ! ! D40 D(19,6,7,15) 63.6367 -DE/DX = 0.0 ! ! D41 D(19,6,7,16) -43.4421 -DE/DX = 0.0 ! ! D42 D(6,7,8,3) -5.4517 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) 177.8559 -DE/DX = 0.0 ! ! D44 D(15,7,8,3) 115.824 -DE/DX = 0.0 ! ! D45 D(15,7,8,9) -60.8684 -DE/DX = 0.0 ! ! D46 D(16,7,8,3) -133.9278 -DE/DX = 0.0 ! ! D47 D(16,7,8,9) 49.3798 -DE/DX = 0.0 ! ! D48 D(6,7,16,17) 53.3951 -DE/DX = 0.0 ! ! D49 D(6,7,16,18) -126.2535 -DE/DX = 0.0 ! ! D50 D(8,7,16,17) -172.9196 -DE/DX = 0.0 ! ! D51 D(8,7,16,18) 7.4318 -DE/DX = 0.0 ! ! D52 D(15,7,16,17) -58.6135 -DE/DX = 0.0 ! ! D53 D(15,7,16,18) 121.7379 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -23.9603 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -149.999 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 96.7626 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 152.6269 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 26.5882 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -86.6501 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 51.363 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -70.5816 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 173.0308 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 176.7362 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 54.7916 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -61.596 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -67.261 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 170.7944 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 54.4068 -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 0.119135D+01 0.302811D+01 0.101007D+02 x 0.332468D+00 0.845049D+00 0.281878D+01 y -0.912830D+00 -0.232018D+01 -0.773929D+01 z 0.689579D+00 0.175274D+01 0.584649D+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 0.119368D+03 0.176885D+02 0.196811D+02 aniso 0.800782D+02 0.118664D+02 0.132031D+02 xx 0.149386D+03 0.221367D+02 0.246304D+02 yx 0.153489D+02 0.227447D+01 0.253069D+01 yy 0.703163D+02 0.104198D+02 0.115936D+02 zx 0.646017D+01 0.957299D+00 0.106514D+01 zy -0.504706D+01 -0.747897D+00 -0.832148D+00 zz 0.138402D+03 0.205090D+02 0.228194D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.09916251 -0.21732064 -0.05491111 6 -1.12777582 1.83461850 1.64482325 6 0.80828102 3.40147805 3.08809515 6 -0.10685669 5.39111465 4.60574532 6 1.47862023 7.00174675 6.03465032 6 4.02916389 6.64145254 5.93976410 6 5.12270150 4.51731920 4.47625470 6 3.38152110 2.93528140 2.91489713 6 4.37846889 0.82643763 1.32916080 6 2.42063374 -1.28452077 0.90909369 1 2.12527618 -2.31204855 2.68440257 1 3.18150026 -2.64390701 -0.44779589 1 6.14689850 0.09172545 2.12024035 1 4.92436155 1.66983796 -0.49864093 1 6.05746662 3.23975729 5.83669617 7 7.53745498 5.58352317 2.99236120 8 9.05357007 6.64229432 4.34271934 8 7.61106809 5.25179262 0.72805753 1 5.34787234 7.85574880 6.93956925 1 0.66635757 8.52346908 7.14299186 1 -2.14632522 5.66428727 4.61712763 8 -3.35081210 2.32858229 1.89680938 1 -1.54607282 -1.67925530 -0.25284086 1 0.15518168 0.62471123 -1.94119048 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.119135D+01 0.302811D+01 0.101007D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.119135D+01 0.302811D+01 0.101007D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.119368D+03 0.176885D+02 0.196811D+02 aniso 0.800782D+02 0.118664D+02 0.132031D+02 xx 0.147986D+03 0.219293D+02 0.243996D+02 yx 0.989188D+01 0.146583D+01 0.163095D+01 yy 0.110833D+03 0.164237D+02 0.182738D+02 zx 0.955982D+00 0.141662D+00 0.157620D+00 zy 0.372982D+02 0.552702D+01 0.614964D+01 zz 0.992850D+02 0.147125D+02 0.163699D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C10H10N1O3(1+)\BESSELMAN\10 -Feb-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C10H10O3N(+1) meta-arenium 3\\1,1\C,-0.0735702893,-0.0570 802897,-0.0902908688\C,-0.1929681521,-0.1379107262,1.414225752\C,1.106 4446494,-0.0635224744,2.2056932067\C,1.0127786997,-0.0831012533,3.6124 184238\C,2.1368392328,-0.0134632571,4.4690059691\C,3.380117783,0.08804 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THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 52 minutes 59.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 25.8 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 11:06:09 2021.