Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/572040/Gau-31743.inp" -scrdir="/scratch/webmo-13362/572040/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31744. 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 4 ---------------------------- 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 N 7 B14 8 A13 3 D12 0 O 15 B15 7 A14 8 D13 0 O 15 B16 7 A15 8 D14 0 H 7 B17 8 A16 3 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 1.52 B15 1.258 B16 1.48 B17 1.51722 B18 1.09156 B19 1.10313 B20 1.10381 B21 1.21264 B22 1.11628 B23 1.11564 A1 121.38619 A2 116.83162 A3 124.0964 A4 118.78683 A5 116.02888 A6 123.2221 A7 123.10343 A8 111.61444 A9 109.48641 A10 111.00479 A11 107.98921 A12 110.60019 A13 109.42708 A14 120. A15 120. A16 111.08941 A17 121.27469 A18 119.36833 A19 114.4846 A20 121.69127 A21 109.82387 A22 107.87705 D1 178.98866 D2 179.49195 D3 -9.17897 D4 22.21717 D5 -1.27251 D6 179.86165 D7 28.80971 D8 66.49628 D9 -174.9149 D10 173.14508 D11 -69.24007 D12 131.76485 D13 -79.93271 D14 100.06729 D15 -107.32073 D16 -143.91784 D17 -166.24386 D18 170.65263 D19 -0.40183 D20 150.38731 D21 -92.72768 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) 1.52 estimate D2E/DX2 ! ! R17 R(7,18) 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(15,16) 1.258 estimate D2E/DX2 ! ! R25 R(15,17) 1.48 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) 121.6913 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) 119.3683 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(6,7,18) 110.6183 estimate D2E/DX2 ! ! A25 A(8,7,15) 109.4271 estimate D2E/DX2 ! ! A26 A(8,7,18) 111.0894 estimate D2E/DX2 ! ! A27 A(15,7,18) 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) 113.3451 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) 110.9454 estimate D2E/DX2 ! ! A42 A(11,10,12) 107.5515 estimate D2E/DX2 ! ! A43 A(7,15,16) 120.0 estimate D2E/DX2 ! ! A44 A(7,15,17) 120.0 estimate D2E/DX2 ! ! A45 A(16,15,17) 120.0 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 28.8097 estimate D2E/DX2 ! ! D2 D(10,1,2,22) -151.7719 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) 66.9453 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) -1.2725 estimate D2E/DX2 ! ! D23 D(8,3,4,21) 178.9071 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) -9.179 estimate D2E/DX2 ! ! D29 D(3,4,5,20) 179.4506 estimate D2E/DX2 ! ! D30 D(21,4,5,6) 170.6526 estimate D2E/DX2 ! ! D31 D(21,4,5,20) -0.7178 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) -23.6829 estimate D2E/DX2 ! ! D37 D(5,6,7,15) -141.9918 estimate D2E/DX2 ! ! D38 D(5,6,7,18) 99.2838 estimate D2E/DX2 ! ! D39 D(19,6,7,8) 142.4654 estimate D2E/DX2 ! ! D40 D(19,6,7,15) 24.1565 estimate D2E/DX2 ! ! D41 D(19,6,7,18) -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(18,7,8,3) -107.3207 estimate D2E/DX2 ! ! D47 D(18,7,8,9) 70.1549 estimate D2E/DX2 ! ! D48 D(6,7,15,16) 38.6277 estimate D2E/DX2 ! ! D49 D(6,7,15,17) -141.3723 estimate D2E/DX2 ! ! D50 D(8,7,15,16) -79.9327 estimate D2E/DX2 ! ! D51 D(8,7,15,17) 100.0673 estimate D2E/DX2 ! ! D52 D(18,7,15,16) 158.1403 estimate D2E/DX2 ! ! D53 D(18,7,15,17) -21.8597 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) 95.6203 estimate D2E/DX2 ! ! D57 D(7,8,9,10) 156.1308 estimate D2E/DX2 ! ! D58 D(7,8,9,13) 36.1788 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) 173.5463 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) -69.2401 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 1.519386 3 6 0 1.166270 0.000000 2.230894 4 6 0 1.059230 0.021250 3.575667 5 6 0 2.105492 0.014404 4.412630 6 6 0 3.507147 -0.233598 3.840942 7 6 0 3.694053 0.075574 2.289720 8 6 0 2.351159 -0.005582 1.582949 9 6 0 2.468043 -0.032479 0.075246 10 6 0 1.242430 -0.683306 -0.561814 11 1 0 1.216161 -1.770891 -0.308652 12 1 0 1.277876 -0.597333 -1.674768 13 1 0 3.367918 -0.612462 -0.237796 14 1 0 2.593287 1.012481 -0.292954 15 7 0 4.617328 -1.002710 1.746334 16 8 0 4.508192 -2.187994 2.153466 17 8 0 5.644701 -0.658167 0.738269 18 1 0 4.334992 1.436113 2.089541 19 1 0 4.253674 -0.802933 4.397765 20 1 0 1.964357 0.041704 5.506357 21 1 0 0.074686 0.043216 4.074249 22 8 0 -1.081185 0.010976 2.068403 23 1 0 -0.912969 -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 1.519386 0.000000 3 C 2.517355 1.366174 0.000000 4 C 3.729318 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 1.533939 7 C 4.346787 3.774276 2.529597 2.932389 2.652172 8 C 2.834379 2.352024 1.350491 2.375021 2.840396 9 C 2.469404 2.859691 2.518430 3.773671 4.352763 10 C 1.525180 2.518319 2.876095 4.201037 5.096740 11 H 2.170338 2.820785 3.096424 4.280693 5.125299 12 H 2.189663 3.491761 3.952653 5.291269 6.173782 13 H 3.431403 3.847814 3.364045 4.502681 4.859336 14 H 2.799299 3.321871 3.071043 4.278095 4.834937 15 N 5.037343 4.730396 3.626296 4.129771 3.801707 16 O 5.454221 5.051056 3.995216 4.335752 3.965772 17 O 5.730695 5.736373 4.766283 5.434977 5.145802 18 H 5.022028 4.602136 3.481839 3.865362 3.519754 19 H 6.170801 5.198415 3.856436 3.399941 2.298467 20 H 5.846401 4.444815 3.371548 2.132425 1.103133 21 H 4.075162 2.556320 2.142751 1.103809 2.059006 22 O 2.333960 1.212642 2.253348 2.617886 3.956049 23 H 1.116283 2.169100 3.376652 4.451662 5.687800 24 H 1.115643 2.143337 3.037704 4.202808 5.324840 6 7 8 9 10 6 C 0.000000 7 C 1.592738 0.000000 8 C 2.546926 1.519696 0.000000 9 C 3.911605 2.533509 1.512466 0.000000 10 C 4.971462 3.836352 2.507707 1.526941 0.000000 11 H 4.983073 4.037440 2.825365 2.176388 1.116970 12 H 5.960287 4.691256 3.480636 2.190458 1.116833 13 H 4.098662 2.639715 2.171915 1.115415 2.151210 14 H 4.413270 2.959676 2.148043 1.114988 2.184672 15 N 2.492272 1.520000 2.481226 2.890209 4.101158 16 O 2.769356 2.409382 3.121090 3.623182 4.505777 17 O 3.791567 2.598153 3.462191 3.304881 4.590297 18 H 2.557473 1.517215 2.504140 3.114426 4.591902 19 H 1.091558 2.351342 3.489775 4.739858 5.803389 20 H 2.286831 3.652362 3.942713 5.454922 6.153821 21 H 3.451499 4.035519 3.375098 4.661107 4.835756 22 O 4.924886 4.780801 3.466543 4.070821 3.577604 23 H 6.117440 5.357033 3.842599 3.445839 2.169414 24 H 5.642067 4.681941 3.257614 2.777132 2.181965 11 12 13 14 15 11 H 0.000000 12 H 1.802032 0.000000 13 H 2.444798 2.536414 0.000000 14 H 3.105460 2.496241 1.800982 0.000000 15 N 4.047345 4.797938 2.376992 3.509477 0.000000 16 O 4.132005 5.255522 3.082314 4.460366 1.258000 17 O 4.684673 4.989549 2.477606 3.628445 1.480000 18 H 5.075758 5.258411 3.247829 2.981490 2.478984 19 H 5.684523 6.765598 4.723269 5.296741 2.683700 20 H 6.136744 7.242112 5.949219 5.913541 4.718774 21 H 4.878911 5.908398 5.465256 5.133740 5.210446 22 O 3.755428 4.466155 5.049925 4.481156 5.796925 23 H 2.470941 2.546782 4.284223 3.827050 5.944194 24 H 3.102070 2.507653 3.807333 2.644717 5.514449 16 17 18 19 20 16 O 0.000000 17 O 2.373774 0.000000 18 H 3.628806 2.815543 0.000000 19 H 2.649538 3.917630 3.216806 0.000000 20 H 4.762827 6.063779 4.386219 2.680179 0.000000 21 H 5.322000 6.530373 4.901983 4.276047 2.371032 22 O 6.006982 6.888726 5.600575 5.877849 4.593016 23 H 6.211765 6.653551 6.120029 7.041890 6.574617 24 H 6.129017 6.046298 5.028770 6.668486 6.269505 21 22 23 24 21 H 0.000000 22 O 2.315274 0.000000 23 H 4.595541 2.509327 0.000000 24 H 4.534109 2.824223 1.799962 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 -2.495234 -1.463593 -0.037666 2 6 0 -2.302301 0.039791 0.067919 3 6 0 -1.074298 0.613339 -0.103784 4 6 0 -1.011773 1.957875 -0.010848 5 6 0 0.116327 2.668353 -0.144373 6 6 0 1.455600 1.923105 -0.206990 7 6 0 1.385342 0.395714 -0.653030 8 6 0 0.000246 -0.160844 -0.368022 9 6 0 -0.072350 -1.668214 -0.468616 10 6 0 -1.231735 -2.221247 0.356931 11 1 0 -1.029613 -2.067724 1.444680 12 1 0 -1.353945 -3.318547 0.188667 13 1 0 0.870005 -2.131905 -0.092971 14 1 0 -0.184868 -1.950551 -1.541380 15 7 0 2.410891 -0.344289 0.190205 16 8 0 2.569302 -0.038122 1.400052 17 8 0 3.223086 -1.425014 -0.412102 18 1 0 1.740445 0.250930 -2.120981 19 1 0 2.356911 2.338251 0.247753 20 1 0 0.112628 3.768856 -0.068343 21 1 0 -1.912801 2.563361 0.188974 22 8 0 -3.289217 0.704982 0.300335 23 1 0 -3.340549 -1.783709 0.617359 24 1 0 -2.778753 -1.699378 -1.090604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1054132 0.5932747 0.4240398 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 879.8857311291 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= 5.84D-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 3 forward-backward iterations EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -666.924154333 A.U. after 29 cycles NFock= 29 Conv=0.33D-08 -V/T= 2.0102 ********************************************************************** 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 -- -19.39151 -19.34819 -19.29374 -14.73628 -10.51334 Alpha occ. eigenvalues -- -10.49350 -10.45568 -10.43198 -10.43037 -10.42471 Alpha occ. eigenvalues -- -10.39770 -10.37181 -10.34336 -10.33472 -1.33716 Alpha occ. eigenvalues -- -1.20685 -1.12170 -1.09604 -1.01781 -1.00915 Alpha occ. eigenvalues -- -0.94188 -0.90040 -0.89248 -0.82666 -0.80842 Alpha occ. eigenvalues -- -0.77102 -0.73188 -0.71018 -0.69826 -0.69217 Alpha occ. eigenvalues -- -0.67742 -0.65685 -0.63353 -0.62459 -0.61603 Alpha occ. eigenvalues -- -0.60402 -0.59496 -0.58579 -0.57495 -0.57161 Alpha occ. eigenvalues -- -0.56135 -0.52462 -0.51466 -0.48929 -0.48760 Alpha occ. eigenvalues -- -0.48171 -0.45751 -0.44966 -0.43675 -0.40327 Alpha virt. eigenvalues -- -0.35159 -0.28664 -0.25662 -0.19976 -0.16969 Alpha virt. eigenvalues -- -0.13348 -0.08231 -0.06906 -0.06542 -0.04152 Alpha virt. eigenvalues -- -0.02632 -0.01356 -0.01222 0.00681 0.01256 Alpha virt. eigenvalues -- 0.02613 0.03441 0.03591 0.04229 0.05492 Alpha virt. eigenvalues -- 0.07497 0.07854 0.09233 0.11327 0.12964 Alpha virt. eigenvalues -- 0.17370 0.19631 0.23872 0.25075 0.26732 Alpha virt. eigenvalues -- 0.30335 0.32419 0.32938 0.33636 0.35718 Alpha virt. eigenvalues -- 0.36107 0.37378 0.38717 0.39691 0.40590 Alpha virt. eigenvalues -- 0.41416 0.42568 0.43410 0.45660 0.47532 Alpha virt. eigenvalues -- 0.48123 0.48789 0.52032 0.52916 0.54569 Alpha virt. eigenvalues -- 0.56192 0.57913 0.58299 0.59541 0.61309 Alpha virt. eigenvalues -- 0.62496 0.63370 0.64765 0.65531 0.66337 Alpha virt. eigenvalues -- 0.69132 0.69744 0.70309 0.71079 0.72582 Alpha virt. eigenvalues -- 0.73274 0.74282 0.75534 0.76923 0.77531 Alpha virt. eigenvalues -- 0.78282 0.79825 0.80585 0.84461 0.85702 Alpha virt. eigenvalues -- 0.86959 0.88503 0.90279 0.91016 0.93867 Alpha virt. eigenvalues -- 0.95063 0.97775 1.01096 1.03115 1.04988 Alpha virt. eigenvalues -- 1.05666 1.10328 1.11705 1.12780 1.16938 Alpha virt. eigenvalues -- 1.18715 1.21192 1.22816 1.26524 1.28344 Alpha virt. eigenvalues -- 1.29211 1.31366 1.34381 1.35971 1.41141 Alpha virt. eigenvalues -- 1.44271 1.46363 1.47671 1.50464 1.51731 Alpha virt. eigenvalues -- 1.54265 1.54834 1.56478 1.59559 1.61335 Alpha virt. eigenvalues -- 1.62887 1.64176 1.64518 1.66680 1.67461 Alpha virt. eigenvalues -- 1.67787 1.69668 1.70932 1.72246 1.73441 Alpha virt. eigenvalues -- 1.76052 1.76161 1.78657 1.79216 1.80538 Alpha virt. eigenvalues -- 1.84204 1.87099 1.88487 1.89601 1.91189 Alpha virt. eigenvalues -- 1.93963 1.96701 1.98127 2.01040 2.01987 Alpha virt. eigenvalues -- 2.07380 2.08994 2.12058 2.13724 2.16471 Alpha virt. eigenvalues -- 2.17384 2.20423 2.22270 2.26557 2.28075 Alpha virt. eigenvalues -- 2.30369 2.32712 2.35332 2.38142 2.38714 Alpha virt. eigenvalues -- 2.41249 2.42599 2.43832 2.52840 2.54028 Alpha virt. eigenvalues -- 2.56293 2.57879 2.60535 2.63675 2.69301 Alpha virt. eigenvalues -- 2.71832 2.77257 2.83909 2.84910 3.11840 Alpha virt. eigenvalues -- 3.19822 3.33360 3.53374 3.70010 3.82467 Alpha virt. eigenvalues -- 3.83385 3.95717 3.97115 4.04691 4.15044 Alpha virt. eigenvalues -- 4.20529 4.25880 4.34283 4.40325 4.59771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349281 0.360765 -0.133381 0.018810 -0.000123 -0.000011 2 C 0.360765 4.634663 0.197222 -0.043038 0.012804 -0.000599 3 C -0.133381 0.197222 5.193024 0.344567 -0.023289 -0.039288 4 C 0.018810 -0.043038 0.344567 5.131726 0.410542 -0.008689 5 C -0.000123 0.012804 -0.023289 0.410542 5.046836 0.436820 6 C -0.000011 -0.000599 -0.039288 -0.008689 0.436820 5.091054 7 C -0.000444 0.006359 -0.008835 -0.037203 -0.016038 0.271833 8 C -0.033124 -0.025096 0.491522 -0.087738 -0.034332 -0.036085 9 C -0.041406 -0.029221 -0.034673 0.009241 -0.000309 0.005473 10 C 0.290406 -0.025825 -0.004280 -0.001649 -0.000051 -0.000096 11 H -0.041581 -0.002668 0.001448 -0.000328 -0.000007 -0.000004 12 H -0.023416 0.002533 0.000412 0.000033 0.000000 0.000000 13 H 0.004236 0.000311 0.003337 -0.000192 0.000013 0.000430 14 H -0.004033 0.000509 -0.004091 -0.000446 0.000013 -0.000052 15 N -0.000004 -0.000061 0.000653 -0.000074 0.001415 -0.033675 16 O 0.000002 -0.000023 -0.001280 0.000419 -0.000942 0.014607 17 O -0.000002 0.000000 -0.000192 0.000007 -0.000034 0.001969 18 H -0.000015 -0.000061 -0.001194 -0.000182 -0.000059 -0.009845 19 H -0.000000 0.000008 0.000626 0.001732 -0.020309 0.351535 20 H 0.000003 -0.000103 0.002331 -0.025954 0.367352 -0.030684 21 H 0.001055 -0.007559 -0.037378 0.349991 -0.041203 0.003859 22 O -0.094578 0.578361 -0.107385 0.008084 0.002563 -0.000033 23 H 0.362525 -0.019206 0.004385 -0.000212 0.000003 0.000000 24 H 0.358127 -0.026469 0.003579 -0.000566 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000444 -0.033124 -0.041406 0.290406 -0.041581 -0.023416 2 C 0.006359 -0.025096 -0.029221 -0.025825 -0.002668 0.002533 3 C -0.008835 0.491522 -0.034673 -0.004280 0.001448 0.000412 4 C -0.037203 -0.087738 0.009241 -0.001649 -0.000328 0.000033 5 C -0.016038 -0.034332 -0.000309 -0.000051 -0.000007 0.000000 6 C 0.271833 -0.036085 0.005473 -0.000096 -0.000004 0.000000 7 C 5.441028 0.243617 -0.083536 0.005168 -0.000020 -0.000137 8 C 0.243617 5.130863 0.349923 -0.026891 -0.003639 0.003803 9 C -0.083536 0.349923 5.222661 0.320078 -0.041697 -0.025810 10 C 0.005168 -0.026891 0.320078 5.106655 0.385788 0.372248 11 H -0.000020 -0.003639 -0.041697 0.385788 0.545687 -0.026253 12 H -0.000137 0.003803 -0.025810 0.372248 -0.026253 0.508323 13 H -0.005979 -0.035251 0.361923 -0.030704 -0.003107 -0.001581 14 H 0.001054 -0.027362 0.353681 -0.026033 0.004398 -0.004483 15 N 0.162320 -0.044422 -0.007729 0.000215 0.000063 -0.000005 16 O -0.082724 0.007890 0.001033 -0.000084 0.000033 0.000001 17 O -0.031045 -0.004304 -0.000977 0.000161 0.000000 0.000000 18 H 0.283188 -0.010693 -0.001572 0.000072 -0.000003 -0.000001 19 H -0.029985 0.001961 -0.000085 0.000002 0.000000 -0.000000 20 H 0.001781 0.000380 0.000006 -0.000000 -0.000000 0.000000 21 H -0.000048 0.005380 -0.000098 -0.000040 -0.000005 0.000000 22 O -0.000095 0.005473 0.000183 0.003460 0.000049 -0.000068 23 H 0.000011 0.000600 0.004361 -0.030760 -0.003252 -0.001662 24 H -0.000018 -0.000501 -0.002780 -0.036870 0.004642 -0.004815 13 14 15 16 17 18 1 C 0.004236 -0.004033 -0.000004 0.000002 -0.000002 -0.000015 2 C 0.000311 0.000509 -0.000061 -0.000023 0.000000 -0.000061 3 C 0.003337 -0.004091 0.000653 -0.001280 -0.000192 -0.001194 4 C -0.000192 -0.000446 -0.000074 0.000419 0.000007 -0.000182 5 C 0.000013 0.000013 0.001415 -0.000942 -0.000034 -0.000059 6 C 0.000430 -0.000052 -0.033675 0.014607 0.001969 -0.009845 7 C -0.005979 0.001054 0.162320 -0.082724 -0.031045 0.283188 8 C -0.035251 -0.027362 -0.044422 0.007890 -0.004304 -0.010693 9 C 0.361923 0.353681 -0.007729 0.001033 -0.000977 -0.001572 10 C -0.030704 -0.026033 0.000215 -0.000084 0.000161 0.000072 11 H -0.003107 0.004398 0.000063 0.000033 0.000000 -0.000003 12 H -0.001581 -0.004483 -0.000005 0.000001 0.000000 -0.000001 13 H 0.485466 -0.020963 0.004214 -0.001326 0.009488 0.000546 14 H -0.020963 0.505241 0.000153 0.000006 -0.000140 -0.000385 15 N 0.004214 0.000153 6.184412 0.245897 0.196073 -0.012721 16 O -0.001326 0.000006 0.245897 8.102349 -0.057564 0.000784 17 O 0.009488 -0.000140 0.196073 -0.057564 8.159361 0.000649 18 H 0.000546 -0.000385 -0.012721 0.000784 0.000649 0.458548 19 H -0.000006 0.000002 -0.001491 0.004776 0.000072 0.000304 20 H 0.000000 -0.000000 -0.000022 -0.000010 0.000000 -0.000047 21 H 0.000001 0.000000 0.000002 0.000001 -0.000000 0.000002 22 O 0.000003 0.000001 0.000000 0.000000 -0.000000 0.000000 23 H -0.000122 -0.000052 0.000000 -0.000000 0.000000 -0.000000 24 H 0.000002 0.004512 0.000000 -0.000000 0.000000 -0.000001 19 20 21 22 23 24 1 C -0.000000 0.000003 0.001055 -0.094578 0.362525 0.358127 2 C 0.000008 -0.000103 -0.007559 0.578361 -0.019206 -0.026469 3 C 0.000626 0.002331 -0.037378 -0.107385 0.004385 0.003579 4 C 0.001732 -0.025954 0.349991 0.008084 -0.000212 -0.000566 5 C -0.020309 0.367352 -0.041203 0.002563 0.000003 0.000002 6 C 0.351535 -0.030684 0.003859 -0.000033 0.000000 0.000000 7 C -0.029985 0.001781 -0.000048 -0.000095 0.000011 -0.000018 8 C 0.001961 0.000380 0.005380 0.005473 0.000600 -0.000501 9 C -0.000085 0.000006 -0.000098 0.000183 0.004361 -0.002780 10 C 0.000002 -0.000000 -0.000040 0.003460 -0.030760 -0.036870 11 H 0.000000 -0.000000 -0.000005 0.000049 -0.003252 0.004642 12 H -0.000000 0.000000 0.000000 -0.000068 -0.001662 -0.004815 13 H -0.000006 0.000000 0.000001 0.000003 -0.000122 0.000002 14 H 0.000002 -0.000000 0.000000 0.000001 -0.000052 0.004512 15 N -0.001491 -0.000022 0.000002 0.000000 0.000000 0.000000 16 O 0.004776 -0.000010 0.000001 0.000000 -0.000000 -0.000000 17 O 0.000072 0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000304 -0.000047 0.000002 0.000000 -0.000000 -0.000001 19 H 0.409946 -0.001203 -0.000084 0.000000 0.000000 0.000000 20 H -0.001203 0.447652 -0.003993 0.000005 -0.000000 -0.000000 21 H -0.000084 -0.003993 0.436386 0.021642 -0.000015 -0.000030 22 O 0.000000 0.000005 0.021642 7.995855 0.000868 -0.000439 23 H 0.000000 -0.000000 -0.000015 0.000868 0.482355 -0.017226 24 H 0.000000 -0.000000 -0.000030 -0.000439 -0.017226 0.522840 Mulliken charges: 1 1 C -0.373093 2 C 0.386394 3 C 0.152159 4 C -0.068883 5 C -0.141665 6 C -0.018518 7 C -0.120251 8 C 0.128027 9 C -0.358668 10 C -0.300970 11 H 0.180456 12 H 0.200878 13 H 0.229262 14 H 0.218473 15 N 0.304785 16 O -0.233844 17 O -0.273525 18 H 0.292686 19 H 0.282198 20 H 0.242506 21 H 0.272133 22 O -0.413950 23 H 0.217398 24 H 0.196010 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040315 2 C 0.386394 3 C 0.152159 4 C 0.203250 5 C 0.100841 6 C 0.263681 7 C 0.172436 8 C 0.128027 9 C 0.089067 10 C 0.080364 15 N 0.304785 16 O -0.233844 17 O -0.273525 22 O -0.413950 Electronic spatial extent (au): = 2565.2666 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6331 Y= 4.3125 Z= -3.0881 Tot= 5.3418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6589 YY= -52.0693 ZZ= -72.7456 XY= 13.7775 XZ= -3.1570 YZ= -0.4052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5009 YY= 16.0886 ZZ= -4.5877 XY= 13.7775 XZ= -3.1570 YZ= -0.4052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3113 YYY= 40.8202 ZZZ= -7.9466 XYY= -6.0000 XXY= 10.4417 XXZ= -9.1656 XZZ= 4.7086 YZZ= -4.6064 YYZ= 3.4178 XYZ= -0.5190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1997.7968 YYYY= -869.8189 ZZZZ= -184.7569 XXXY= 112.7675 XXXZ= 7.8413 YYYX= 9.6394 YYYZ= 9.9189 ZZZX= -16.9303 ZZZY= 4.8590 XXYY= -447.5606 XXZZ= -331.9108 YYZZ= -222.6737 XXYZ= -5.8421 YYXZ= 5.1912 ZZXY= 0.0108 N-N= 8.798857311291D+02 E-N=-3.296178707153D+03 KE= 6.602131442037D+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 -0.005023107 -0.003237436 -0.016034571 2 6 -0.095660545 -0.003443232 -0.080841945 3 6 0.059034734 -0.001534241 -0.006587359 4 6 -0.035830164 0.012749675 0.055990016 5 6 0.128316469 -0.015445028 0.018753597 6 6 -0.077334347 0.023762509 -0.009694349 7 6 0.015330463 0.019237143 0.045708073 8 6 0.048670479 0.012980533 -0.041978202 9 6 0.008230433 -0.008219455 -0.006335458 10 6 -0.005755926 -0.003333871 -0.007995051 11 1 0.001851637 0.011618256 -0.004191725 12 1 0.001638988 -0.001470884 0.014614596 13 1 -0.005545490 0.013630635 0.005834802 14 1 0.000532119 -0.007917821 0.002236537 15 7 0.105621512 -0.026639462 -0.076664876 16 8 -0.007067801 0.067708143 -0.011506986 17 8 -0.104133081 -0.019406983 0.096546111 18 1 -0.037164430 -0.078724619 0.012479303 19 1 0.003804823 0.012511802 0.001017585 20 1 0.005320060 -0.005707257 -0.011538244 21 1 0.004008144 -0.001423355 -0.014456857 22 8 -0.016481418 0.000618520 0.021744643 23 1 0.007939897 0.010534208 0.010421128 24 1 -0.000303450 -0.008847779 0.002479232 ------------------------------------------------------------------- Cartesian Forces: Max 0.128316469 RMS 0.038776254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142563265 RMS 0.023170597 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00310 0.00653 0.00702 Eigenvalues --- 0.00761 0.01230 0.01403 0.01603 0.01674 Eigenvalues --- 0.02011 0.02630 0.02819 0.03394 0.03668 Eigenvalues --- 0.04591 0.05159 0.05240 0.05740 0.06003 Eigenvalues --- 0.06158 0.06690 0.07564 0.07731 0.09121 Eigenvalues --- 0.09227 0.10487 0.10899 0.11981 0.14260 Eigenvalues --- 0.15662 0.15837 0.16000 0.19239 0.19695 Eigenvalues --- 0.20713 0.21832 0.23757 0.24493 0.24860 Eigenvalues --- 0.24999 0.25000 0.25000 0.28359 0.28650 Eigenvalues --- 0.29055 0.29568 0.29896 0.30367 0.30848 Eigenvalues --- 0.31873 0.31887 0.31944 0.32010 0.32033 Eigenvalues --- 0.32078 0.33264 0.33338 0.34570 0.34633 Eigenvalues --- 0.48770 0.50884 0.52650 0.56000 0.80350 Eigenvalues --- 0.98719 RFO step: Lambda=-1.55532179D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.04124819 RMS(Int)= 0.00040143 Iteration 2 RMS(Cart)= 0.00062501 RMS(Int)= 0.00011534 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00011534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87122 -0.00051 0.00000 0.00117 0.00121 2.87244 R2 2.88217 0.01104 0.00000 0.00931 0.00932 2.89149 R3 2.10947 -0.01492 0.00000 -0.01596 -0.01596 2.09351 R4 2.10826 -0.00916 0.00000 -0.00978 -0.00978 2.09848 R5 2.58169 0.10999 0.00000 0.08603 0.08604 2.66773 R6 2.29156 0.02455 0.00000 0.01091 0.01091 2.30247 R7 2.54961 0.07118 0.00000 0.05505 0.05498 2.60458 R8 2.55206 0.02149 0.00000 0.01886 0.01895 2.57101 R9 2.53196 0.05478 0.00000 0.04091 0.04071 2.57267 R10 2.08590 -0.01013 0.00000 -0.01054 -0.01054 2.07535 R11 2.89872 -0.09154 0.00000 -0.10639 -0.10655 2.79218 R12 2.08462 -0.01226 0.00000 -0.01274 -0.01274 2.07188 R13 3.00984 -0.03784 0.00000 -0.05445 -0.05437 2.95547 R14 2.06275 -0.00340 0.00000 -0.00345 -0.00345 2.05930 R15 2.87181 0.00394 0.00000 0.00087 0.00107 2.87288 R16 2.87238 -0.02175 0.00000 -0.02405 -0.02405 2.84833 R17 2.86712 -0.08794 0.00000 -0.16884 -0.16884 2.69828 R18 2.85815 -0.00175 0.00000 -0.00329 -0.00333 2.85482 R19 2.88550 0.01355 0.00000 0.01147 0.01148 2.89698 R20 2.10783 -0.01320 0.00000 -0.01409 -0.01409 2.09374 R21 2.10702 -0.00810 0.00000 -0.00864 -0.00864 2.09839 R22 2.11077 -0.01231 0.00000 -0.01318 -0.01318 2.09759 R23 2.11051 -0.01463 0.00000 -0.01566 -0.01566 2.09485 R24 2.37728 -0.06691 0.00000 -0.03543 -0.03543 2.34184 R25 2.79679 -0.14256 0.00000 -0.14445 -0.14445 2.65234 A1 1.94804 0.00377 0.00000 0.00230 0.00240 1.95044 A2 1.91679 -0.00678 0.00000 -0.00998 -0.01007 1.90672 A3 1.88281 -0.00010 0.00000 -0.00063 -0.00064 1.88217 A4 1.91034 0.00712 0.00000 0.01350 0.01352 1.92386 A5 1.92807 -0.00351 0.00000 -0.00310 -0.00315 1.92492 A6 1.87629 -0.00086 0.00000 -0.00263 -0.00264 1.87364 A7 2.11859 -0.02018 0.00000 -0.01929 -0.01921 2.09938 A8 2.04064 0.02373 0.00000 0.02673 0.02669 2.06733 A9 2.12391 -0.00356 0.00000 -0.00747 -0.00751 2.11640 A10 2.03910 0.02193 0.00000 0.02014 0.02011 2.05920 A11 2.09338 0.00136 0.00000 0.00530 0.00528 2.09866 A12 2.15063 -0.02327 0.00000 -0.02544 -0.02539 2.12524 A13 2.16589 -0.00519 0.00000 0.00317 0.00289 2.16878 A14 2.11916 -0.00898 0.00000 -0.02021 -0.02007 2.09908 A15 1.99813 0.01416 0.00000 0.01704 0.01717 2.01531 A16 2.07322 0.00009 0.00000 0.00039 -0.00003 2.07319 A17 2.11684 0.00506 0.00000 0.00798 0.00819 2.12502 A18 2.08337 -0.00477 0.00000 -0.00776 -0.00757 2.07580 A19 2.02509 0.02101 0.00000 0.01818 0.01819 2.04327 A20 2.11664 -0.00679 0.00000 -0.00363 -0.00372 2.11292 A21 2.11509 -0.01245 0.00000 -0.01113 -0.01119 2.10390 A22 1.91653 0.02916 0.00000 0.03816 0.03837 1.95490 A23 1.85641 -0.00616 0.00000 -0.00312 -0.00379 1.85262 A24 1.93065 -0.01168 0.00000 -0.01776 -0.01761 1.91305 A25 1.90986 -0.00332 0.00000 0.00698 0.00676 1.91662 A26 1.93888 -0.00929 0.00000 -0.01758 -0.01756 1.92131 A27 1.90962 0.00143 0.00000 -0.00590 -0.00594 1.90368 A28 2.15549 -0.01931 0.00000 -0.02862 -0.02830 2.12719 A29 2.14856 -0.00438 0.00000 -0.00298 -0.00317 2.14539 A30 1.97825 0.02372 0.00000 0.03157 0.03144 2.00969 A31 1.94062 0.00702 0.00000 0.00214 0.00214 1.94276 A32 1.92982 -0.00645 0.00000 -0.00571 -0.00575 1.92407 A33 1.89779 -0.00071 0.00000 -0.00112 -0.00114 1.89666 A34 1.88477 0.00632 0.00000 0.01333 0.01334 1.89810 A35 1.93034 -0.00457 0.00000 -0.00268 -0.00267 1.92767 A36 1.87970 -0.00197 0.00000 -0.00628 -0.00629 1.87341 A37 1.88516 0.01732 0.00000 0.01897 0.01899 1.90415 A38 1.91090 -0.00226 0.00000 -0.00153 -0.00152 1.90938 A39 1.93740 -0.00570 0.00000 -0.00375 -0.00371 1.93369 A40 1.91700 -0.00514 0.00000 -0.00626 -0.00628 1.91073 A41 1.93636 -0.00685 0.00000 -0.00796 -0.00801 1.92836 A42 1.87713 0.00232 0.00000 0.00019 0.00014 1.87727 A43 2.09440 -0.01332 0.00000 -0.01668 -0.01668 2.07772 A44 2.09440 -0.01388 0.00000 -0.01738 -0.01738 2.07701 A45 2.09440 0.02719 0.00000 0.03406 0.03406 2.12845 D1 0.50282 -0.00421 0.00000 -0.00473 -0.00476 0.49807 D2 -2.64892 -0.00440 0.00000 -0.00739 -0.00744 -2.65636 D3 2.62475 0.00265 0.00000 0.00704 0.00701 2.63177 D4 -0.52699 0.00247 0.00000 0.00438 0.00433 -0.52266 D5 -1.61840 -0.00212 0.00000 -0.00189 -0.00191 -1.62031 D6 1.51304 -0.00231 0.00000 -0.00456 -0.00459 1.50845 D7 -0.92639 -0.00167 0.00000 -0.00029 -0.00034 -0.92673 D8 1.16058 0.00107 0.00000 0.00250 0.00250 1.16308 D9 -3.05284 -0.00098 0.00000 -0.00052 -0.00053 -3.05338 D10 -3.05204 -0.00048 0.00000 0.00153 0.00148 -3.05057 D11 -0.96508 0.00226 0.00000 0.00433 0.00432 -0.96076 D12 1.10469 0.00021 0.00000 0.00131 0.00128 1.10597 D13 1.16842 -0.00168 0.00000 -0.00165 -0.00169 1.16673 D14 -3.02780 0.00107 0.00000 0.00114 0.00116 -3.02665 D15 -0.95804 -0.00099 0.00000 -0.00188 -0.00188 -0.95992 D16 3.12394 -0.00064 0.00000 -0.00464 -0.00470 3.11924 D17 -0.00477 -0.00266 0.00000 -0.00466 -0.00465 -0.00942 D18 -0.00701 -0.00059 0.00000 -0.00204 -0.00214 -0.00915 D19 -3.13573 -0.00261 0.00000 -0.00206 -0.00208 -3.13781 D20 3.13273 -0.00054 0.00000 0.00150 0.00149 3.13421 D21 -0.00573 0.00047 0.00000 0.00371 0.00366 -0.00207 D22 -0.02221 0.00177 0.00000 0.00179 0.00168 -0.02053 D23 3.12252 0.00278 0.00000 0.00399 0.00386 3.12638 D24 3.07715 0.00368 0.00000 0.00508 0.00506 3.08221 D25 -0.01615 0.00233 0.00000 0.00502 0.00505 -0.01111 D26 -0.05071 0.00117 0.00000 0.00468 0.00476 -0.04595 D27 3.13918 -0.00018 0.00000 0.00462 0.00474 -3.13926 D28 -0.16020 0.00281 0.00000 0.00514 0.00500 -0.15520 D29 3.13200 0.00040 0.00000 0.00116 0.00114 3.13315 D30 2.97845 0.00183 0.00000 0.00302 0.00286 2.98131 D31 -0.01253 -0.00058 0.00000 -0.00096 -0.00100 -0.01352 D32 0.38776 -0.00468 0.00000 -0.01278 -0.01270 0.37506 D33 -2.51184 -0.01110 0.00000 -0.02678 -0.02663 -2.53847 D34 -2.90150 -0.00146 0.00000 -0.00751 -0.00759 -2.90909 D35 0.48208 -0.00788 0.00000 -0.02151 -0.02151 0.46057 D36 -0.41334 -0.00289 0.00000 0.00531 0.00564 -0.40771 D37 -2.47822 -0.01084 0.00000 -0.02133 -0.02117 -2.49939 D38 1.73283 -0.00260 0.00000 -0.00282 -0.00266 1.73017 D39 2.48649 0.00437 0.00000 0.02041 0.02057 2.50707 D40 0.42161 -0.00358 0.00000 -0.00623 -0.00623 0.41538 D41 -1.65052 0.00465 0.00000 0.01228 0.01227 -1.63825 D42 0.26822 -0.00578 0.00000 -0.01267 -0.01258 0.25564 D43 -2.91743 -0.00513 0.00000 -0.01330 -0.01329 -2.93072 D44 2.29973 0.00155 0.00000 0.00944 0.00974 2.30947 D45 -0.88592 0.00221 0.00000 0.00881 0.00903 -0.87689 D46 -1.87310 -0.00481 0.00000 -0.00460 -0.00442 -1.87752 D47 1.22443 -0.00416 0.00000 -0.00523 -0.00513 1.21930 D48 0.67418 0.01538 0.00000 0.02461 0.02463 0.69881 D49 -2.46741 0.01438 0.00000 0.02138 0.02141 -2.44600 D50 -1.39509 -0.01393 0.00000 -0.02249 -0.02256 -1.41765 D51 1.74650 -0.01493 0.00000 -0.02571 -0.02578 1.72072 D52 2.76007 -0.00125 0.00000 -0.00145 -0.00141 2.75866 D53 -0.38152 -0.00225 0.00000 -0.00467 -0.00463 -0.38615 D54 -0.46045 0.00467 0.00000 0.00441 0.00437 -0.45608 D55 -2.55401 -0.00361 0.00000 -0.00998 -0.00999 -2.56400 D56 1.66889 0.00299 0.00000 0.00169 0.00165 1.67054 D57 2.72500 0.00445 0.00000 0.00578 0.00580 2.73080 D58 0.63144 -0.00382 0.00000 -0.00861 -0.00856 0.62288 D59 -1.42885 0.00278 0.00000 0.00306 0.00308 -1.42577 D60 0.90186 0.00282 0.00000 0.00029 0.00027 0.90214 D61 -1.18124 -0.00183 0.00000 -0.00559 -0.00560 -1.18684 D62 3.02896 0.00282 0.00000 0.00310 0.00305 3.03200 D63 3.02195 0.00330 0.00000 0.00326 0.00328 3.02523 D64 0.93885 -0.00135 0.00000 -0.00262 -0.00259 0.93626 D65 -1.13414 0.00330 0.00000 0.00607 0.00606 -1.12809 D66 -1.20847 0.00210 0.00000 0.00208 0.00209 -1.20638 D67 2.99161 -0.00255 0.00000 -0.00379 -0.00378 2.98783 D68 0.91862 0.00210 0.00000 0.00489 0.00486 0.92349 Item Value Threshold Converged? Maximum Force 0.142563 0.000450 NO RMS Force 0.023171 0.000300 NO Maximum Displacement 0.198075 0.001800 NO RMS Displacement 0.041170 0.001200 NO Predicted change in Energy=-6.640142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023468 0.002324 -0.031412 2 6 0 -0.043967 -0.002331 1.488470 3 6 0 1.165357 -0.004611 2.216779 4 6 0 1.091588 0.018379 3.592898 5 6 0 2.173909 0.010830 4.418690 6 6 0 3.511462 -0.223885 3.836424 7 6 0 3.682182 0.060139 2.307969 8 6 0 2.358738 -0.013725 1.563499 9 6 0 2.469963 -0.035890 0.057058 10 6 0 1.232538 -0.674969 -0.583645 11 1 0 1.205948 -1.757195 -0.338345 12 1 0 1.276053 -0.583217 -1.687532 13 1 0 3.366973 -0.607723 -0.252710 14 1 0 2.600145 1.005696 -0.305132 15 7 0 4.621022 -0.997857 1.787306 16 8 0 4.507826 -2.159888 2.202772 17 8 0 5.595238 -0.638230 0.843085 18 1 0 4.277856 1.344548 2.122842 19 1 0 4.275912 -0.771975 4.386638 20 1 0 2.067570 0.037836 5.509579 21 1 0 0.114898 0.039719 4.094626 22 8 0 -1.122888 0.009727 2.054437 23 1 0 -0.931388 -0.506916 -0.410442 24 1 0 -0.071154 1.059139 -0.369061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520027 0.000000 3 C 2.543170 1.411702 0.000000 4 C 3.791995 2.391345 1.378287 0.000000 5 C 4.963058 3.674961 2.421947 1.361400 0.000000 6 C 5.244717 4.266503 2.859290 2.444133 1.477556 7 C 4.382681 3.815713 2.519309 2.892053 2.594699 8 C 2.866863 2.403903 1.360521 2.392731 2.861272 9 C 2.495293 2.893080 2.523365 3.795395 4.371917 10 C 1.530111 2.524988 2.880324 4.236049 5.136132 11 H 2.168313 2.824728 3.098686 4.315137 5.166453 12 H 2.185028 3.488104 3.948503 5.317789 6.200401 13 H 3.451988 3.877204 3.362920 4.511993 4.860862 14 H 2.822238 3.350292 3.072356 4.294785 4.846228 15 N 5.087179 4.779382 3.621133 4.092653 3.732290 16 O 5.495395 5.087642 3.977124 4.283455 3.881942 17 O 5.722317 5.711525 4.681063 5.317468 4.991164 18 H 4.994373 4.571068 3.393627 3.751279 3.387670 19 H 6.213161 5.258619 3.869456 3.375589 2.243262 20 H 5.922523 4.541973 3.414429 2.150950 1.096393 21 H 4.128526 2.611332 2.152148 1.098230 2.084558 22 O 2.357869 1.218415 2.294041 2.696449 4.056915 23 H 1.107839 2.155919 3.398666 4.516092 5.764672 24 H 1.110468 2.139598 3.057301 4.258199 5.390901 6 7 8 9 10 6 C 0.000000 7 C 1.563966 0.000000 8 C 2.557172 1.520262 0.000000 9 C 3.924750 2.558377 1.510704 0.000000 10 C 4.993393 3.860385 2.513125 1.533018 0.000000 11 H 5.009503 4.054308 2.825884 2.171858 1.109997 12 H 5.969946 4.708225 3.473576 2.183708 1.108548 13 H 4.109650 2.665046 2.160552 1.107960 2.160984 14 H 4.415297 2.982143 2.142260 1.110418 2.184617 15 N 2.455410 1.507271 2.477203 2.923387 4.148191 16 O 2.722071 2.370923 3.103751 3.642574 4.549353 17 O 3.670678 2.508662 3.374009 3.278413 4.590213 18 H 2.446161 1.427867 2.416771 3.072710 4.547250 19 H 1.089735 2.316418 3.495799 4.748530 5.828829 20 H 2.225482 3.585775 3.957144 5.467846 6.191345 21 H 3.416548 3.989747 3.382940 4.674826 4.862727 22 O 4.970638 4.812018 3.516147 4.110983 3.602265 23 H 6.152632 5.384824 3.868411 3.465488 2.177341 24 H 5.671630 4.717204 3.284843 2.799632 2.180089 11 12 13 14 15 11 H 0.000000 12 H 1.789817 0.000000 13 H 2.449213 2.535993 0.000000 14 H 3.094907 2.487748 1.787146 0.000000 15 N 4.093619 4.840996 2.426213 3.532204 0.000000 16 O 4.185908 5.297613 3.120922 4.466514 1.239251 17 O 4.681209 5.006236 2.483317 3.604369 1.403560 18 H 5.011473 5.219774 3.206917 2.970621 2.391068 19 H 5.720209 6.777191 4.730401 5.289708 2.631853 20 H 6.177600 7.267091 5.942152 5.918721 4.631209 21 H 4.906171 5.930403 5.467586 5.144651 5.167731 22 O 3.777684 4.484287 5.085570 4.518904 5.837729 23 H 2.477216 2.551387 4.302435 3.843281 5.991692 24 H 3.092519 2.500134 3.822654 2.672598 5.558567 16 17 18 19 20 16 O 0.000000 17 O 2.312283 0.000000 18 H 3.512883 2.702717 0.000000 19 H 2.597953 3.783553 3.099104 0.000000 20 H 4.660453 5.888775 4.250041 2.606447 0.000000 21 H 5.264523 6.408296 4.787560 4.249489 2.411437 22 O 6.036072 6.857145 5.563673 5.932727 4.702958 23 H 6.256696 6.647211 6.081255 7.085068 6.658615 24 H 6.159831 6.038075 5.020450 6.698255 6.338423 21 22 23 24 21 H 0.000000 22 O 2.386500 0.000000 23 H 4.657162 2.525712 0.000000 24 H 4.582393 2.842666 1.787244 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 -2.584992 -1.381393 -0.040601 2 6 0 -2.341704 0.114720 0.073152 3 6 0 -1.043072 0.640122 -0.101231 4 6 0 -0.881049 2.006103 -0.014526 5 6 0 0.312189 2.646712 -0.153140 6 6 0 1.549279 1.841114 -0.214707 7 6 0 1.401657 0.340808 -0.630979 8 6 0 0.002807 -0.190130 -0.361683 9 6 0 -0.145538 -1.689961 -0.465263 10 6 0 -1.344940 -2.188760 0.348848 11 1 0 -1.140480 -2.051369 1.431166 12 1 0 -1.509227 -3.271077 0.174272 13 1 0 0.769985 -2.192194 -0.094920 14 1 0 -0.262680 -1.962523 -1.535318 15 7 0 2.405742 -0.423640 0.193216 16 8 0 2.569461 -0.113399 1.381782 17 8 0 3.124884 -1.468595 -0.407521 18 1 0 1.724244 0.193285 -2.014083 19 1 0 2.480600 2.207042 0.216871 20 1 0 0.392700 3.737958 -0.084022 21 1 0 -1.745115 2.654626 0.182751 22 8 0 -3.292189 0.841497 0.303172 23 1 0 -3.442291 -1.661913 0.602558 24 1 0 -2.872996 -1.600383 -1.090474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1126517 0.5913664 0.4228480 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 880.9056264576 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= 5.84D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 0.000688 0.000128 0.020574 Ang= 2.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -666.994930349 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0102 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 -0.000267153 -0.002425881 -0.010044947 2 6 -0.068647315 -0.002404413 -0.048048334 3 6 0.035001782 -0.000965461 0.000229499 4 6 -0.024492272 0.012277595 0.030510949 5 6 0.097709786 -0.011684870 0.005421113 6 6 -0.064051497 0.017324784 -0.007754644 7 6 0.016811212 0.029717267 0.036025161 8 6 0.033936837 0.011084086 -0.030589817 9 6 0.004126180 -0.007105077 -0.002693105 10 6 -0.004828145 -0.001379323 -0.003422307 11 1 0.001509456 0.007756506 -0.003328318 12 1 0.001379195 -0.001088656 0.009855045 13 1 -0.002981509 0.009950097 0.003627660 14 1 0.000639895 -0.005097349 0.001554719 15 7 0.100762295 -0.006293134 -0.078158952 16 8 -0.007228649 0.040864211 -0.005422052 17 8 -0.094057164 -0.021173902 0.085396261 18 1 -0.035711752 -0.076318067 0.011451934 19 1 0.004864595 0.012606970 0.001285944 20 1 0.000855047 -0.005720767 -0.007569504 21 1 0.001442093 -0.001475501 -0.010942623 22 8 -0.001260115 0.000215610 0.013420497 23 1 0.004950613 0.007158533 0.007326425 24 1 -0.000463416 -0.005823258 0.001869398 ------------------------------------------------------------------- Cartesian Forces: Max 0.100762295 RMS 0.031610879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.128159138 RMS 0.017703280 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= -7.08D-02 DEPred=-6.64D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2970D-01 Trust test= 1.07D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07406769 RMS(Int)= 0.01427081 Iteration 2 RMS(Cart)= 0.01388307 RMS(Int)= 0.00068919 Iteration 3 RMS(Cart)= 0.00003546 RMS(Int)= 0.00068868 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87244 -0.00160 0.00242 0.00000 0.00264 2.87507 R2 2.89149 0.00667 0.01863 0.00000 0.01870 2.91019 R3 2.09351 -0.00985 -0.03192 0.00000 -0.03192 2.06160 R4 2.09848 -0.00609 -0.01956 0.00000 -0.01956 2.07892 R5 2.66773 0.06438 0.17207 0.00000 0.17208 2.83981 R6 2.30247 0.00735 0.02182 0.00000 0.02182 2.32429 R7 2.60458 0.03661 0.10996 0.00000 0.10943 2.71402 R8 2.57101 0.01300 0.03791 0.00000 0.03844 2.60945 R9 2.57267 0.03533 0.08142 0.00000 0.08019 2.65287 R10 2.07535 -0.00631 -0.02108 0.00000 -0.02108 2.05427 R11 2.79218 -0.07043 -0.21310 0.00000 -0.21396 2.57822 R12 2.07188 -0.00776 -0.02547 0.00000 -0.02547 2.04641 R13 2.95547 -0.03002 -0.10874 0.00000 -0.10820 2.84727 R14 2.05930 -0.00228 -0.00689 0.00000 -0.00689 2.05241 R15 2.87288 0.00105 0.00214 0.00000 0.00334 2.87622 R16 2.84833 -0.01036 -0.04811 0.00000 -0.04811 2.80022 R17 2.69828 -0.08503 -0.33769 0.00000 -0.33769 2.36059 R18 2.85482 -0.00372 -0.00666 0.00000 -0.00687 2.84794 R19 2.89698 0.00826 0.02297 0.00000 0.02307 2.92006 R20 2.09374 -0.00856 -0.02817 0.00000 -0.02817 2.06557 R21 2.09839 -0.00521 -0.01727 0.00000 -0.01727 2.08111 R22 2.09759 -0.00833 -0.02636 0.00000 -0.02636 2.07123 R23 2.09485 -0.00985 -0.03131 0.00000 -0.03131 2.06354 R24 2.34184 -0.03948 -0.07086 0.00000 -0.07086 2.27098 R25 2.65234 -0.12816 -0.28890 0.00000 -0.28890 2.36344 A1 1.95044 0.00262 0.00480 0.00000 0.00538 1.95582 A2 1.90672 -0.00491 -0.02013 0.00000 -0.02064 1.88608 A3 1.88217 -0.00029 -0.00128 0.00000 -0.00135 1.88082 A4 1.92386 0.00509 0.02704 0.00000 0.02715 1.95102 A5 1.92492 -0.00213 -0.00630 0.00000 -0.00661 1.91831 A6 1.87364 -0.00068 -0.00528 0.00000 -0.00533 1.86831 A7 2.09938 -0.01397 -0.03842 0.00000 -0.03793 2.06145 A8 2.06733 0.01997 0.05338 0.00000 0.05312 2.12045 A9 2.11640 -0.00600 -0.01502 0.00000 -0.01526 2.10114 A10 2.05920 0.01007 0.04022 0.00000 0.04007 2.09927 A11 2.09866 0.00331 0.01057 0.00000 0.01047 2.10913 A12 2.12524 -0.01337 -0.05078 0.00000 -0.05054 2.07470 A13 2.16878 -0.00465 0.00578 0.00000 0.00402 2.17280 A14 2.09908 -0.00711 -0.04015 0.00000 -0.03926 2.05982 A15 2.01531 0.01175 0.03435 0.00000 0.03522 2.05053 A16 2.07319 0.00045 -0.00007 0.00000 -0.00252 2.07067 A17 2.12502 0.00097 0.01637 0.00000 0.01754 2.14256 A18 2.07580 -0.00119 -0.01514 0.00000 -0.01402 2.06177 A19 2.04327 0.01520 0.03637 0.00000 0.03641 2.07968 A20 2.11292 -0.00422 -0.00744 0.00000 -0.00798 2.10494 A21 2.10390 -0.00968 -0.02238 0.00000 -0.02268 2.08121 A22 1.95490 0.01897 0.07674 0.00000 0.07800 2.03290 A23 1.85262 -0.00128 -0.00758 0.00000 -0.01159 1.84103 A24 1.91305 -0.00837 -0.03522 0.00000 -0.03433 1.87871 A25 1.91662 -0.00217 0.01352 0.00000 0.01209 1.92871 A26 1.92131 -0.00714 -0.03513 0.00000 -0.03492 1.88639 A27 1.90368 -0.00013 -0.01187 0.00000 -0.01216 1.89152 A28 2.12719 -0.01440 -0.05660 0.00000 -0.05463 2.07256 A29 2.14539 -0.00337 -0.00634 0.00000 -0.00752 2.13787 A30 2.00969 0.01778 0.06288 0.00000 0.06207 2.07176 A31 1.94276 0.00326 0.00428 0.00000 0.00429 1.94704 A32 1.92407 -0.00363 -0.01149 0.00000 -0.01175 1.91232 A33 1.89666 -0.00055 -0.00228 0.00000 -0.00235 1.89430 A34 1.89810 0.00497 0.02667 0.00000 0.02670 1.92480 A35 1.92767 -0.00237 -0.00533 0.00000 -0.00530 1.92237 A36 1.87341 -0.00193 -0.01259 0.00000 -0.01264 1.86076 A37 1.90415 0.01143 0.03798 0.00000 0.03807 1.94222 A38 1.90938 -0.00139 -0.00305 0.00000 -0.00302 1.90636 A39 1.93369 -0.00336 -0.00742 0.00000 -0.00723 1.92646 A40 1.91073 -0.00337 -0.01255 0.00000 -0.01268 1.89805 A41 1.92836 -0.00487 -0.01601 0.00000 -0.01628 1.91207 A42 1.87727 0.00132 0.00029 0.00000 0.00001 1.87728 A43 2.07772 -0.01049 -0.03336 0.00000 -0.03337 2.04435 A44 2.07701 -0.01156 -0.03476 0.00000 -0.03477 2.04224 A45 2.12845 0.02205 0.06811 0.00000 0.06810 2.19655 D1 0.49807 -0.00272 -0.00951 0.00000 -0.00969 0.48838 D2 -2.65636 -0.00303 -0.01488 0.00000 -0.01515 -2.67151 D3 2.63177 0.00207 0.01402 0.00000 0.01383 2.64560 D4 -0.52266 0.00176 0.00866 0.00000 0.00837 -0.51429 D5 -1.62031 -0.00151 -0.00382 0.00000 -0.00391 -1.62422 D6 1.50845 -0.00182 -0.00918 0.00000 -0.00937 1.49908 D7 -0.92673 -0.00125 -0.00068 0.00000 -0.00092 -0.92765 D8 1.16308 0.00070 0.00501 0.00000 0.00503 1.16811 D9 -3.05338 -0.00058 -0.00107 0.00000 -0.00114 -3.05452 D10 -3.05057 -0.00033 0.00295 0.00000 0.00260 -3.04797 D11 -0.96076 0.00162 0.00864 0.00000 0.00855 -0.95221 D12 1.10597 0.00034 0.00256 0.00000 0.00238 1.10835 D13 1.16673 -0.00133 -0.00337 0.00000 -0.00356 1.16317 D14 -3.02665 0.00062 0.00231 0.00000 0.00239 -3.02426 D15 -0.95992 -0.00065 -0.00376 0.00000 -0.00378 -0.96370 D16 3.11924 -0.00086 -0.00940 0.00000 -0.00977 3.10947 D17 -0.00942 -0.00199 -0.00929 0.00000 -0.00920 -0.01862 D18 -0.00915 -0.00074 -0.00428 0.00000 -0.00489 -0.01404 D19 -3.13781 -0.00186 -0.00417 0.00000 -0.00432 3.14106 D20 3.13421 -0.00033 0.00297 0.00000 0.00277 3.13698 D21 -0.00207 0.00084 0.00732 0.00000 0.00702 0.00495 D22 -0.02053 0.00095 0.00337 0.00000 0.00267 -0.01786 D23 3.12638 0.00212 0.00772 0.00000 0.00692 3.13330 D24 3.08221 0.00269 0.01012 0.00000 0.01002 3.09223 D25 -0.01111 0.00196 0.01010 0.00000 0.01026 -0.00085 D26 -0.04595 0.00134 0.00951 0.00000 0.00990 -0.03605 D27 -3.13926 0.00061 0.00949 0.00000 0.01014 -3.12912 D28 -0.15520 0.00236 0.01001 0.00000 0.00921 -0.14599 D29 3.13315 0.00063 0.00229 0.00000 0.00226 3.13541 D30 2.98131 0.00119 0.00572 0.00000 0.00478 2.98609 D31 -0.01352 -0.00054 -0.00199 0.00000 -0.00217 -0.01569 D32 0.37506 -0.00423 -0.02541 0.00000 -0.02480 0.35026 D33 -2.53847 -0.00937 -0.05326 0.00000 -0.05230 -2.59077 D34 -2.90909 -0.00237 -0.01518 0.00000 -0.01553 -2.92462 D35 0.46057 -0.00751 -0.04302 0.00000 -0.04302 0.41754 D36 -0.40771 -0.00002 0.01128 0.00000 0.01307 -0.39463 D37 -2.49939 -0.00730 -0.04234 0.00000 -0.04132 -2.54072 D38 1.73017 -0.00214 -0.00532 0.00000 -0.00450 1.72567 D39 2.50707 0.00582 0.04115 0.00000 0.04208 2.54915 D40 0.41538 -0.00146 -0.01246 0.00000 -0.01231 0.40307 D41 -1.63825 0.00371 0.02455 0.00000 0.02451 -1.61374 D42 0.25564 -0.00526 -0.02516 0.00000 -0.02471 0.23093 D43 -2.93072 -0.00506 -0.02658 0.00000 -0.02660 -2.95732 D44 2.30947 0.00348 0.01949 0.00000 0.02129 2.33076 D45 -0.87689 0.00369 0.01807 0.00000 0.01940 -0.85749 D46 -1.87752 -0.00253 -0.00885 0.00000 -0.00779 -1.88531 D47 1.21930 -0.00233 -0.01027 0.00000 -0.00968 1.20962 D48 0.69881 0.01073 0.04927 0.00000 0.04931 0.74812 D49 -2.44600 0.00930 0.04282 0.00000 0.04287 -2.40313 D50 -1.41765 -0.01006 -0.04512 0.00000 -0.04544 -1.46309 D51 1.72072 -0.01150 -0.05157 0.00000 -0.05188 1.66884 D52 2.75866 0.00013 -0.00282 0.00000 -0.00255 2.75612 D53 -0.38615 -0.00131 -0.00926 0.00000 -0.00899 -0.39514 D54 -0.45608 0.00292 0.00874 0.00000 0.00852 -0.44756 D55 -2.56400 -0.00306 -0.01998 0.00000 -0.02005 -2.58405 D56 1.67054 0.00168 0.00329 0.00000 0.00306 1.67360 D57 2.73080 0.00302 0.01160 0.00000 0.01174 2.74253 D58 0.62288 -0.00296 -0.01712 0.00000 -0.01684 0.60604 D59 -1.42577 0.00178 0.00615 0.00000 0.00627 -1.41950 D60 0.90214 0.00129 0.00054 0.00000 0.00049 0.90263 D61 -1.18684 -0.00190 -0.01119 0.00000 -0.01120 -1.19804 D62 3.03200 0.00149 0.00610 0.00000 0.00582 3.03783 D63 3.02523 0.00215 0.00656 0.00000 0.00671 3.03194 D64 0.93626 -0.00103 -0.00518 0.00000 -0.00499 0.93127 D65 -1.12809 0.00235 0.01211 0.00000 0.01204 -1.11605 D66 -1.20638 0.00141 0.00417 0.00000 0.00421 -1.20218 D67 2.98783 -0.00177 -0.00757 0.00000 -0.00749 2.98034 D68 0.92349 0.00161 0.00972 0.00000 0.00954 0.93302 Item Value Threshold Converged? Maximum Force 0.128159 0.000450 NO RMS Force 0.017703 0.000300 NO Maximum Displacement 0.392050 0.001800 NO RMS Displacement 0.081886 0.001200 NO Predicted change in Energy=-9.043456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068772 0.006136 -0.092789 2 6 0 -0.132087 -0.007862 1.427251 3 6 0 1.162771 -0.013869 2.189878 4 6 0 1.157600 0.012785 3.625817 5 6 0 2.311542 0.004311 4.425255 6 6 0 3.519811 -0.205348 3.827310 7 6 0 3.656520 0.031402 2.345610 8 6 0 2.374384 -0.028935 1.527651 9 6 0 2.475013 -0.041205 0.023997 10 6 0 1.215123 -0.657696 -0.624346 11 1 0 1.189132 -1.729114 -0.394752 12 1 0 1.275063 -0.554715 -1.709802 13 1 0 3.366918 -0.595855 -0.278707 14 1 0 2.613892 0.993687 -0.326038 15 7 0 4.623930 -0.985370 1.870151 16 8 0 4.502213 -2.100956 2.300107 17 8 0 5.487750 -0.607137 1.048595 18 1 0 4.164077 1.161891 2.188093 19 1 0 4.320005 -0.710929 4.359912 20 1 0 2.275034 0.030682 5.507231 21 1 0 0.196163 0.032359 4.132752 22 8 0 -1.206551 0.005010 2.025718 23 1 0 -0.965716 -0.484680 -0.473264 24 1 0 -0.111502 1.055334 -0.420839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521423 0.000000 3 C 2.593775 1.502762 0.000000 4 C 3.915618 2.549001 1.436196 0.000000 5 C 5.106723 3.867751 2.513348 1.403836 0.000000 6 C 5.318818 4.374430 2.876366 2.380803 1.364335 7 C 4.452441 3.898521 2.499017 2.807825 2.476818 8 C 2.931905 2.508569 1.380861 2.425820 2.898477 9 C 2.546904 2.960946 2.532541 3.835570 4.404528 10 C 1.540004 2.538958 2.887405 4.303107 5.209497 11 H 2.164393 2.833376 3.102107 4.381801 5.243761 12 H 2.176046 3.481411 3.938608 5.367000 6.247058 13 H 3.492982 3.936885 3.360190 4.527343 4.858115 14 H 2.868161 3.408449 3.074207 4.324362 4.862619 15 N 5.182438 4.875590 3.609107 4.011748 3.585410 16 O 5.573123 5.159424 3.939537 4.172751 3.707755 17 O 5.705594 5.664369 4.512198 5.077064 4.675896 18 H 4.945220 4.517103 3.223391 3.525109 3.126783 19 H 6.293019 5.377353 3.893978 3.326179 2.133017 20 H 6.070770 4.737293 3.499135 2.188310 1.082913 21 H 4.233920 2.725637 2.170536 1.087073 2.135690 22 O 2.404707 1.229960 2.375078 2.854748 4.258493 23 H 1.090949 2.129378 3.441576 4.643103 5.913968 24 H 1.100117 2.132193 3.095611 4.367259 5.519096 6 7 8 9 10 6 C 0.000000 7 C 1.506710 0.000000 8 C 2.575181 1.522029 0.000000 9 C 3.947624 2.605977 1.507067 0.000000 10 C 5.033233 3.905881 2.523948 1.545228 0.000000 11 H 5.057641 4.086197 2.826847 2.162840 1.096050 12 H 5.985028 4.739329 3.459199 2.170169 1.091977 13 H 4.127377 2.713735 2.137627 1.093051 2.180254 14 H 4.416862 3.025023 2.130559 1.101279 2.184630 15 N 2.378652 1.481812 2.468305 2.986230 4.236725 16 O 2.625032 2.294388 3.068814 3.678694 4.630376 17 O 3.428626 2.333106 3.202634 3.232130 4.588750 18 H 2.229675 1.249171 2.248833 2.997280 4.462850 19 H 1.086088 2.246927 3.503179 4.759483 5.872473 20 H 2.104119 3.450269 3.981267 5.487350 6.260472 21 H 3.346107 3.894605 3.396315 4.698982 4.913698 22 O 5.062458 4.873653 3.615566 4.190816 3.650551 23 H 6.220363 5.438516 3.920157 3.504648 2.192903 24 H 5.729094 4.785360 3.339443 2.844352 2.176194 11 12 13 14 15 11 H 0.000000 12 H 1.765206 0.000000 13 H 2.457741 2.534874 0.000000 14 H 3.073810 2.470793 1.759527 0.000000 15 N 4.181001 4.921020 2.519799 3.574935 0.000000 16 O 4.286845 5.374452 3.194449 4.476517 1.201752 17 O 4.671210 5.035696 2.501957 3.565293 1.250680 18 H 4.886644 5.146526 3.132130 2.958415 2.218847 19 H 5.783242 6.792459 4.736919 5.270167 2.523212 20 H 6.253756 7.309460 5.921304 5.921928 4.447249 21 H 4.958534 5.970270 5.468940 5.162399 5.075456 22 O 3.821670 4.519493 5.156359 4.593911 5.916043 23 H 2.489608 2.560278 4.338425 3.875673 6.081646 24 H 3.073350 2.485206 3.853055 2.727739 5.642466 16 17 18 19 20 16 O 0.000000 17 O 2.183817 0.000000 18 H 3.282232 2.485966 0.000000 19 H 2.491620 3.512722 2.872031 0.000000 20 H 4.448579 5.532431 3.983063 2.459317 0.000000 21 H 5.143120 6.158074 4.560907 4.196445 2.492168 22 O 6.091008 6.792876 5.496215 6.041842 4.923721 23 H 6.340520 6.631612 6.009059 7.165865 6.821611 24 H 6.217080 6.022846 5.009836 6.753778 6.472053 21 22 23 24 21 H 0.000000 22 O 2.531392 0.000000 23 H 4.778355 2.557872 0.000000 24 H 4.677213 2.878880 1.761838 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 -2.744494 -1.222803 -0.046618 2 6 0 -2.415173 0.256820 0.083735 3 6 0 -0.985233 0.682509 -0.096129 4 6 0 -0.628460 2.071717 -0.022149 5 6 0 0.676904 2.566281 -0.171106 6 6 0 1.710306 1.677405 -0.229310 7 6 0 1.424850 0.242357 -0.588932 8 6 0 0.003624 -0.247220 -0.350182 9 6 0 -0.281711 -1.722910 -0.460518 10 6 0 -1.548896 -2.116924 0.331143 11 1 0 -1.342550 -2.010103 1.402280 12 1 0 -1.785002 -3.166549 0.144178 13 1 0 0.580882 -2.290390 -0.101827 14 1 0 -0.405238 -1.976972 -1.524946 15 7 0 2.389850 -0.561891 0.197026 16 8 0 2.563112 -0.243943 1.342931 17 8 0 2.943131 -1.517892 -0.389610 18 1 0 1.686510 0.096727 -1.801678 19 1 0 2.690459 1.943012 0.155841 20 1 0 0.913625 3.621541 -0.115522 21 1 0 -1.419092 2.792438 0.170695 22 8 0 -3.289163 1.092057 0.310281 23 1 0 -3.617598 -1.430949 0.573492 24 1 0 -3.037879 -1.410681 -1.090115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1353191 0.5853208 0.4204229 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 884.8638305402 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= 5.66D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999306 0.001474 0.000337 0.037205 Ang= 4.27 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) = -667.074998517 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009731451 -0.000802305 0.001885227 2 6 -0.035288479 -0.000694278 0.002007465 3 6 0.010076962 0.000027509 0.014659626 4 6 -0.007881594 0.011350089 -0.010531189 5 6 0.008750644 0.000486488 0.004052882 6 6 -0.009912976 -0.000658956 -0.014722827 7 6 0.008248674 0.036847859 0.015966482 8 6 0.006142465 0.007050916 -0.007527246 9 6 -0.004494516 -0.004358936 0.004280261 10 6 -0.003150967 0.002519472 0.006087162 11 1 0.000772518 -0.000488997 -0.001589093 12 1 0.001038729 -0.000055504 -0.000435974 13 1 0.002563114 0.002335129 -0.001304474 14 1 0.000935662 0.000733780 0.000135323 15 7 0.049120505 0.026341600 -0.048467928 16 8 -0.008894184 -0.026952710 0.014248125 17 8 -0.022716896 -0.006029951 0.017790797 18 1 -0.024620699 -0.053505037 0.006381316 19 1 0.007550896 0.012587676 0.001694859 20 1 -0.007541030 -0.005379386 0.001975795 21 1 -0.003522296 -0.001448888 -0.003474645 22 8 0.025622108 -0.000514662 -0.004486036 23 1 -0.001742242 0.000111048 0.000679987 24 1 -0.000787848 0.000498046 0.000694105 ------------------------------------------------------------------- Cartesian Forces: Max 0.053505037 RMS 0.014995630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059229758 RMS 0.007687081 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00294 0.00574 0.00683 Eigenvalues --- 0.00752 0.01165 0.01325 0.01573 0.01651 Eigenvalues --- 0.02012 0.02617 0.02823 0.03407 0.03510 Eigenvalues --- 0.04390 0.04441 0.05109 0.05655 0.06032 Eigenvalues --- 0.06143 0.06754 0.07950 0.08126 0.09283 Eigenvalues --- 0.09389 0.10000 0.10572 0.12181 0.15382 Eigenvalues --- 0.15856 0.15996 0.16642 0.19126 0.19983 Eigenvalues --- 0.20783 0.21878 0.23498 0.24384 0.24628 Eigenvalues --- 0.24888 0.24998 0.25057 0.28638 0.28976 Eigenvalues --- 0.29546 0.29651 0.29871 0.30754 0.30885 Eigenvalues --- 0.31877 0.31908 0.31976 0.32016 0.32066 Eigenvalues --- 0.32148 0.33271 0.33348 0.34632 0.36830 Eigenvalues --- 0.45630 0.50685 0.52340 0.56032 0.82416 Eigenvalues --- 0.99463 RFO step: Lambda=-3.60749156D-02 EMin= 2.29999368D-03 Quartic linear search produced a step of 0.19895. Iteration 1 RMS(Cart)= 0.04896322 RMS(Int)= 0.01882566 Iteration 2 RMS(Cart)= 0.01654671 RMS(Int)= 0.00177933 Iteration 3 RMS(Cart)= 0.00165272 RMS(Int)= 0.00049269 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00049269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87507 -0.00467 0.00052 -0.01561 -0.01509 2.85999 R2 2.91019 -0.00173 0.00372 -0.00779 -0.00399 2.90619 R3 2.06160 0.00115 -0.00635 0.00807 0.00172 2.06332 R4 2.07892 0.00030 -0.00389 0.00366 -0.00023 2.07869 R5 2.83981 0.00159 0.03423 -0.01254 0.02164 2.86144 R6 2.32429 -0.02457 0.00434 -0.02801 -0.02367 2.30062 R7 2.71402 -0.01577 0.02177 -0.04019 -0.01886 2.69515 R8 2.60945 0.00060 0.00765 -0.00364 0.00402 2.61346 R9 2.65287 0.00281 0.01595 -0.00212 0.01332 2.66618 R10 2.05427 0.00147 -0.00419 0.00725 0.00305 2.05732 R11 2.57822 0.00655 -0.04257 0.06114 0.01857 2.59678 R12 2.04641 0.00210 -0.00507 0.00979 0.00472 2.05113 R13 2.84727 -0.00637 -0.02153 -0.00456 -0.02577 2.82150 R14 2.05241 0.00053 -0.00137 0.00252 0.00115 2.05356 R15 2.87622 -0.00398 0.00066 -0.01358 -0.01238 2.86384 R16 2.80022 0.02126 -0.00957 0.07690 0.06733 2.86755 R17 2.36059 -0.05923 -0.06718 -0.35116 -0.41834 1.94225 R18 2.84794 -0.00557 -0.00137 -0.01632 -0.01769 2.83026 R19 2.92006 -0.00096 0.00459 -0.00697 -0.00234 2.91771 R20 2.06557 0.00127 -0.00561 0.00788 0.00227 2.06784 R21 2.08111 0.00076 -0.00344 0.00477 0.00133 2.08244 R22 2.07123 0.00013 -0.00524 0.00412 -0.00113 2.07011 R23 2.06354 0.00049 -0.00623 0.00595 -0.00028 2.06325 R24 2.27098 0.03102 -0.01410 0.04762 0.03353 2.30451 R25 2.36344 -0.02920 -0.05748 -0.03700 -0.09448 2.26896 A1 1.95582 0.00134 0.00107 0.00409 0.00528 1.96110 A2 1.88608 -0.00139 -0.00411 -0.00270 -0.00696 1.87911 A3 1.88082 -0.00103 -0.00027 -0.00747 -0.00774 1.87308 A4 1.95102 0.00096 0.00540 0.00054 0.00602 1.95703 A5 1.91831 0.00014 -0.00131 0.00590 0.00447 1.92278 A6 1.86831 -0.00017 -0.00106 -0.00099 -0.00211 1.86620 A7 2.06145 -0.00403 -0.00755 -0.01113 -0.01865 2.04280 A8 2.12045 0.01193 0.01057 0.03786 0.04838 2.16883 A9 2.10114 -0.00791 -0.00304 -0.02687 -0.02993 2.07121 A10 2.09927 -0.01103 0.00797 -0.04604 -0.03800 2.06127 A11 2.10913 0.00373 0.00208 0.01274 0.01482 2.12396 A12 2.07470 0.00729 -0.01005 0.03329 0.02316 2.09787 A13 2.17280 -0.00340 0.00080 -0.01529 -0.01529 2.15751 A14 2.05982 -0.00317 -0.00781 -0.01179 -0.01936 2.04046 A15 2.05053 0.00656 0.00701 0.02684 0.03402 2.08454 A16 2.07067 -0.00232 -0.00050 -0.00449 -0.00526 2.06540 A17 2.14256 -0.00559 0.00349 -0.03926 -0.03557 2.10699 A18 2.06177 0.00791 -0.00279 0.04404 0.04130 2.10307 A19 2.07968 0.00330 0.00724 0.01431 0.02093 2.10060 A20 2.10494 0.00161 -0.00159 0.01611 0.01296 2.11790 A21 2.08121 -0.00432 -0.00451 -0.01511 -0.02143 2.05978 A22 2.03290 -0.00208 0.01552 -0.01023 0.00393 2.03683 A23 1.84103 0.01077 -0.00231 0.08256 0.07885 1.91987 A24 1.87871 -0.00187 -0.00683 -0.01565 -0.02259 1.85612 A25 1.92871 -0.00117 0.00240 0.00610 0.00578 1.93449 A26 1.88639 -0.00248 -0.00695 -0.04250 -0.04977 1.83662 A27 1.89152 -0.00323 -0.00242 -0.02029 -0.02243 1.86909 A28 2.07256 -0.00128 -0.01087 0.00297 -0.00703 2.06553 A29 2.13787 -0.00173 -0.00150 -0.00544 -0.00734 2.13053 A30 2.07176 0.00299 0.01235 0.00206 0.01390 2.08566 A31 1.94704 -0.00067 0.00085 -0.00313 -0.00213 1.94491 A32 1.91232 0.00065 -0.00234 0.00947 0.00696 1.91928 A33 1.89430 -0.00064 -0.00047 -0.00608 -0.00656 1.88774 A34 1.92480 0.00128 0.00531 0.00561 0.01097 1.93578 A35 1.92237 0.00073 -0.00105 0.00308 0.00185 1.92421 A36 1.86076 -0.00140 -0.00251 -0.00933 -0.01182 1.84895 A37 1.94222 0.00193 0.00757 0.00240 0.00981 1.95203 A38 1.90636 0.00035 -0.00060 0.00814 0.00759 1.91395 A39 1.92646 -0.00023 -0.00144 -0.00105 -0.00242 1.92404 A40 1.89805 -0.00044 -0.00252 0.00175 -0.00081 1.89724 A41 1.91207 -0.00148 -0.00324 -0.00746 -0.01072 1.90135 A42 1.87728 -0.00020 0.00000 -0.00388 -0.00396 1.87333 A43 2.04435 -0.00749 -0.00664 -0.02401 -0.03107 2.01328 A44 2.04224 -0.00043 -0.00692 0.00489 -0.00245 2.03979 A45 2.19655 0.00790 0.01355 0.01866 0.03178 2.22833 D1 0.48838 -0.00016 -0.00193 0.00756 0.00555 0.49393 D2 -2.67151 -0.00084 -0.00301 -0.00184 -0.00504 -2.67654 D3 2.64560 0.00096 0.00275 0.00905 0.01174 2.65734 D4 -0.51429 0.00028 0.00167 -0.00036 0.00115 -0.51314 D5 -1.62422 -0.00048 -0.00078 0.00268 0.00191 -1.62231 D6 1.49908 -0.00116 -0.00186 -0.00672 -0.00868 1.49039 D7 -0.92765 -0.00049 -0.00018 -0.00306 -0.00338 -0.93103 D8 1.16811 0.00041 0.00100 0.00594 0.00695 1.17506 D9 -3.05452 0.00025 -0.00023 0.00551 0.00527 -3.04924 D10 -3.04797 -0.00034 0.00052 -0.00287 -0.00251 -3.05048 D11 -0.95221 0.00056 0.00170 0.00612 0.00781 -0.94439 D12 1.10835 0.00039 0.00047 0.00569 0.00614 1.11449 D13 1.16317 -0.00082 -0.00071 -0.00584 -0.00667 1.15650 D14 -3.02426 0.00008 0.00048 0.00316 0.00366 -3.02060 D15 -0.96370 -0.00009 -0.00075 0.00273 0.00199 -0.96171 D16 3.10947 -0.00179 -0.00194 -0.01676 -0.01850 3.09097 D17 -0.01862 -0.00121 -0.00183 -0.01643 -0.01805 -0.03667 D18 -0.01404 -0.00134 -0.00097 -0.00817 -0.00938 -0.02342 D19 3.14106 -0.00075 -0.00086 -0.00784 -0.00893 3.13213 D20 3.13698 0.00033 0.00055 -0.00666 -0.00636 3.13062 D21 0.00495 0.00167 0.00140 0.02313 0.02372 0.02867 D22 -0.01786 -0.00027 0.00053 -0.00712 -0.00685 -0.02471 D23 3.13330 0.00107 0.00138 0.02266 0.02323 -3.12666 D24 3.09223 0.00123 0.00199 0.00820 0.01002 3.10225 D25 -0.00085 0.00173 0.00204 0.01811 0.01994 0.01909 D26 -0.03605 0.00195 0.00197 0.00913 0.01094 -0.02510 D27 -3.12912 0.00245 0.00202 0.01904 0.02086 -3.10826 D28 -0.14599 0.00173 0.00183 0.03629 0.03760 -0.10839 D29 3.13541 0.00112 0.00045 0.03015 0.03027 -3.11750 D30 2.98609 0.00036 0.00095 0.00646 0.00652 2.99261 D31 -0.01569 -0.00025 -0.00043 0.00032 -0.00080 -0.01649 D32 0.35026 -0.00323 -0.00493 -0.05958 -0.06446 0.28580 D33 -2.59077 -0.00610 -0.01041 -0.14529 -0.15668 -2.74744 D34 -2.92462 -0.00370 -0.00309 -0.06026 -0.06335 -2.98797 D35 0.41754 -0.00657 -0.00856 -0.14598 -0.15557 0.26197 D36 -0.39463 0.00484 0.00260 0.06272 0.06589 -0.32874 D37 -2.54072 -0.00061 -0.00822 -0.00233 -0.01089 -2.55161 D38 1.72567 -0.00128 -0.00090 -0.01194 -0.01237 1.71330 D39 2.54915 0.00834 0.00837 0.15083 0.15890 2.70804 D40 0.40307 0.00289 -0.00245 0.08578 0.08212 0.48518 D41 -1.61374 0.00223 0.00488 0.07617 0.08064 -1.53310 D42 0.23093 -0.00422 -0.00492 -0.03502 -0.03958 0.19135 D43 -2.95732 -0.00483 -0.00529 -0.04476 -0.04982 -3.00714 D44 2.33076 0.00767 0.00424 0.07236 0.07627 2.40703 D45 -0.85749 0.00707 0.00386 0.06261 0.06603 -0.79146 D46 -1.88531 0.00159 -0.00155 0.02567 0.02394 -1.86137 D47 1.20962 0.00099 -0.00193 0.01592 0.01370 1.22332 D48 0.74812 0.00125 0.00981 0.02473 0.03556 0.78368 D49 -2.40313 -0.00066 0.00853 -0.02351 -0.01395 -2.41709 D50 -1.46309 -0.00269 -0.00904 -0.02198 -0.03187 -1.49495 D51 1.66884 -0.00459 -0.01032 -0.07023 -0.08138 1.58746 D52 2.75612 0.00294 -0.00051 0.03834 0.03764 2.79376 D53 -0.39514 0.00104 -0.00179 -0.00991 -0.01187 -0.40701 D54 -0.44756 -0.00029 0.00170 -0.00883 -0.00697 -0.45453 D55 -2.58405 -0.00192 -0.00399 -0.02042 -0.02437 -2.60842 D56 1.67360 -0.00024 0.00061 -0.01105 -0.01037 1.66322 D57 2.74253 0.00032 0.00233 0.00105 0.00363 2.74616 D58 0.60604 -0.00131 -0.00335 -0.01053 -0.01377 0.59227 D59 -1.41950 0.00037 0.00125 -0.00116 0.00022 -1.41927 D60 0.90263 -0.00018 0.00010 -0.00006 0.00010 0.90273 D61 -1.19804 -0.00153 -0.00223 -0.01278 -0.01501 -1.21305 D62 3.03783 -0.00021 0.00116 -0.00490 -0.00383 3.03400 D63 3.03194 0.00108 0.00133 0.01378 0.01526 3.04720 D64 0.93127 -0.00027 -0.00099 0.00105 0.00015 0.93142 D65 -1.11605 0.00106 0.00240 0.00893 0.01133 -1.10472 D66 -1.20218 0.00058 0.00084 0.00760 0.00853 -1.19365 D67 2.98034 -0.00077 -0.00149 -0.00513 -0.00658 2.97376 D68 0.93302 0.00056 0.00190 0.00275 0.00460 0.93762 Item Value Threshold Converged? Maximum Force 0.059230 0.000450 NO RMS Force 0.007687 0.000300 NO Maximum Displacement 0.423053 0.001800 NO RMS Displacement 0.059725 0.001200 NO Predicted change in Energy=-2.906907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062346 0.016794 -0.077024 2 6 0 -0.135530 -0.002620 1.434521 3 6 0 1.178248 -0.013630 2.187318 4 6 0 1.136474 0.031711 3.612199 5 6 0 2.287218 0.014038 4.428330 6 6 0 3.508636 -0.180737 3.829568 7 6 0 3.662487 -0.005743 2.354790 8 6 0 2.393309 -0.049480 1.527780 9 6 0 2.486896 -0.055338 0.033011 10 6 0 1.216050 -0.651936 -0.609577 11 1 0 1.186069 -1.726149 -0.397015 12 1 0 1.279335 -0.536447 -1.693433 13 1 0 3.379076 -0.604257 -0.283367 14 1 0 2.634310 0.982805 -0.305949 15 7 0 4.689289 -0.986741 1.820053 16 8 0 4.586455 -2.128617 2.235637 17 8 0 5.460498 -0.571359 0.998874 18 1 0 4.044292 0.938020 2.213724 19 1 0 4.359001 -0.559661 4.390103 20 1 0 2.200046 0.028019 5.510143 21 1 0 0.151659 0.044041 4.076123 22 8 0 -1.173194 0.019268 2.070855 23 1 0 -0.966482 -0.461774 -0.458695 24 1 0 -0.099481 1.069720 -0.393178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513440 0.000000 3 C 2.582101 1.514211 0.000000 4 C 3.879144 2.522192 1.426214 0.000000 5 C 5.081208 3.851347 2.500543 1.410884 0.000000 6 C 5.296450 4.364392 2.855804 2.391554 1.374159 7 C 4.448438 3.907919 2.489890 2.821918 2.488237 8 C 2.934285 2.530991 1.382985 2.435370 2.903184 9 C 2.552635 2.973908 2.520980 3.826461 4.400399 10 C 1.537891 2.535097 2.869057 4.277510 5.193402 11 H 2.167668 2.841073 3.100252 4.377936 5.246402 12 H 2.172316 3.474321 3.917114 5.337878 6.228550 13 H 3.503093 3.957974 3.361067 4.539730 4.875913 14 H 2.873592 3.416476 3.054404 4.301160 4.844830 15 N 5.213829 4.939231 3.661863 4.107496 3.684374 16 O 5.618055 5.240114 4.011407 4.297011 3.832148 17 O 5.657321 5.641700 4.478965 5.088255 4.708881 18 H 4.791728 4.354638 3.020024 3.351497 2.974144 19 H 6.311564 5.408010 3.907378 3.367423 2.150088 20 H 6.027851 4.697505 3.476632 2.175636 1.085410 21 H 4.158746 2.657577 2.150533 1.088687 2.164616 22 O 2.418135 1.217435 2.354554 2.776772 4.187143 23 H 1.091862 2.117916 3.435416 4.608484 5.890329 24 H 1.099993 2.119363 3.076556 4.318344 5.482493 6 7 8 9 10 6 C 0.000000 7 C 1.493071 0.000000 8 C 2.561134 1.515477 0.000000 9 C 3.933639 2.602908 1.497708 0.000000 10 C 5.018364 3.897446 2.513401 1.543988 0.000000 11 H 5.064249 4.082264 2.823736 2.160714 1.095453 12 H 5.966561 4.727491 3.443006 2.161083 1.091827 13 H 4.136712 2.720002 2.135361 1.094254 2.188005 14 H 4.384150 3.018925 2.118079 1.101982 2.185412 15 N 2.466117 1.517440 2.497080 2.985224 4.251892 16 O 2.737982 2.318299 3.103831 3.682145 4.651393 17 O 3.460517 2.321912 3.155907 3.168828 4.539707 18 H 2.037032 1.027795 2.042406 2.857927 4.300923 19 H 1.086695 2.221364 3.509576 4.769001 5.906222 20 H 2.140168 3.477948 3.987803 5.485272 6.235508 21 H 3.373516 3.910419 3.395260 4.670114 4.855213 22 O 5.005257 4.844074 3.608268 4.189826 3.652906 23 H 6.204422 5.436084 3.924827 3.511807 2.195991 24 H 5.693305 4.781249 3.340163 2.852497 2.177510 11 12 13 14 15 11 H 0.000000 12 H 1.762042 0.000000 13 H 2.465935 2.530177 0.000000 14 H 3.073130 2.463573 1.753269 0.000000 15 N 4.211255 4.916822 2.507455 3.552737 0.000000 16 O 4.319198 5.376769 3.182266 4.466708 1.219494 17 O 4.642498 4.973113 2.444901 3.479271 1.200684 18 H 4.699276 5.008484 3.009418 2.887699 2.067778 19 H 5.860435 6.818672 4.775308 5.235138 2.626146 20 H 6.244980 7.284081 5.945977 5.909918 4.565395 21 H 4.920624 5.907317 5.462752 5.123221 5.171310 22 O 3.834447 4.526983 5.162781 4.590718 5.953458 23 H 2.497184 2.563952 4.351427 3.882762 6.120133 24 H 3.077261 2.484263 3.861944 2.736562 5.662132 16 17 18 19 20 16 O 0.000000 17 O 2.172231 0.000000 18 H 3.114271 2.399942 0.000000 19 H 2.674898 3.565651 2.660586 0.000000 20 H 4.590035 5.598334 3.885322 2.502188 0.000000 21 H 5.270223 6.167005 4.406850 4.262015 2.500512 22 O 6.149319 6.745654 5.299687 6.026546 4.817420 23 H 6.393192 6.591099 5.848855 7.202860 6.774498 24 H 6.252841 5.961905 4.897360 6.738896 6.420449 21 22 23 24 21 H 0.000000 22 O 2.403528 0.000000 23 H 4.697942 2.583167 0.000000 24 H 4.592357 2.885788 1.761095 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 -2.707149 -1.281436 -0.052866 2 6 0 -2.432225 0.199744 0.092132 3 6 0 -0.999406 0.654949 -0.088577 4 6 0 -0.724781 2.052759 -0.019341 5 6 0 0.567031 2.602806 -0.158126 6 6 0 1.636262 1.743704 -0.241813 7 6 0 1.421025 0.299076 -0.551630 8 6 0 0.023380 -0.243764 -0.331214 9 6 0 -0.223940 -1.715793 -0.454059 10 6 0 -1.488946 -2.142093 0.321780 11 1 0 -1.289859 -2.051644 1.395185 12 1 0 -1.692708 -3.194875 0.116307 13 1 0 0.652496 -2.272100 -0.107976 14 1 0 -0.332894 -1.957665 -1.523635 15 7 0 2.449565 -0.546640 0.176032 16 8 0 2.635989 -0.251476 1.344488 17 8 0 2.934353 -1.458181 -0.436923 18 1 0 1.597551 0.189657 -1.558223 19 1 0 2.642476 2.067191 0.010762 20 1 0 0.725741 3.673335 -0.075099 21 1 0 -1.566935 2.710662 0.188454 22 8 0 -3.287694 1.037239 0.313317 23 1 0 -3.580996 -1.517561 0.557706 24 1 0 -2.990510 -1.460888 -1.100477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1312599 0.5854715 0.4192173 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 885.9218505819 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= 5.44D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999918 -0.004107 -0.002443 -0.011889 Ang= -1.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.090564928 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003332166 -0.000866253 0.000620413 2 6 -0.010160581 0.000629350 0.002845490 3 6 0.004373669 0.001199084 0.009059561 4 6 -0.000430583 0.004739999 -0.009026506 5 6 0.010286703 -0.002542443 -0.002282394 6 6 -0.011192143 -0.006321153 -0.000364087 7 6 -0.031693564 -0.053102811 0.019379910 8 6 0.001223663 0.001052253 -0.002239215 9 6 -0.002918806 -0.003337273 0.002093590 10 6 -0.001475291 0.001808082 0.003067890 11 1 0.000228322 -0.000632540 -0.000980560 12 1 0.000169421 -0.000267642 -0.000739159 13 1 0.000517906 0.001587340 -0.001574970 14 1 0.000264928 0.000932942 -0.000203118 15 7 -0.010106021 -0.008555273 0.006942020 16 8 -0.001244838 -0.006087819 0.006088778 17 8 0.018181053 0.010667724 -0.018344383 18 1 0.024670713 0.053298393 -0.009908151 19 1 0.003312719 0.008886662 0.001666366 20 1 -0.001609728 -0.003051302 -0.000290998 21 1 -0.000781714 0.000291343 -0.001486933 22 8 0.006553588 -0.001002320 -0.003425098 23 1 -0.000945777 0.000087800 -0.000912269 24 1 -0.000555804 0.000585857 0.000013825 ------------------------------------------------------------------- Cartesian Forces: Max 0.053298393 RMS 0.011584038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059465340 RMS 0.005947318 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= -1.56D-02 DEPred=-2.91D-02 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 8.4853D-01 1.7768D+00 Trust test= 5.35D-01 RLast= 5.92D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00251 0.00283 0.00500 0.00679 Eigenvalues --- 0.00752 0.01132 0.01291 0.01540 0.01598 Eigenvalues --- 0.02005 0.02617 0.02827 0.03398 0.03480 Eigenvalues --- 0.03993 0.04404 0.05063 0.05623 0.06002 Eigenvalues --- 0.06399 0.06444 0.08025 0.08209 0.09305 Eigenvalues --- 0.09463 0.10576 0.12225 0.15561 0.15805 Eigenvalues --- 0.16000 0.17176 0.19056 0.20309 0.20670 Eigenvalues --- 0.22032 0.22911 0.22957 0.24182 0.24599 Eigenvalues --- 0.24900 0.25056 0.25106 0.28664 0.28974 Eigenvalues --- 0.29267 0.29646 0.29908 0.30837 0.31708 Eigenvalues --- 0.31878 0.31919 0.31989 0.32016 0.32075 Eigenvalues --- 0.32673 0.33283 0.33532 0.34635 0.40236 Eigenvalues --- 0.45555 0.50814 0.51945 0.55824 0.79886 Eigenvalues --- 0.97825 RFO step: Lambda=-1.78485694D-02 EMin= 2.29923543D-03 Quartic linear search produced a step of -0.24867. Iteration 1 RMS(Cart)= 0.04316181 RMS(Int)= 0.01479789 Iteration 2 RMS(Cart)= 0.01334360 RMS(Int)= 0.00113212 Iteration 3 RMS(Cart)= 0.00037286 RMS(Int)= 0.00105169 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00105169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85999 -0.00102 0.00375 -0.00704 -0.00337 2.85662 R2 2.90619 -0.00142 0.00099 -0.00488 -0.00388 2.90231 R3 2.06332 0.00106 -0.00043 0.00290 0.00247 2.06579 R4 2.07869 0.00058 0.00006 0.00118 0.00124 2.07992 R5 2.86144 0.00238 -0.00538 0.00538 -0.00006 2.86139 R6 2.30062 -0.00739 0.00589 -0.01358 -0.00769 2.29293 R7 2.69515 -0.01011 0.00469 -0.02154 -0.01773 2.67743 R8 2.61346 -0.00138 -0.00100 -0.00200 -0.00364 2.60982 R9 2.66618 0.00118 -0.00331 0.00477 0.00118 2.66736 R10 2.05732 0.00008 -0.00076 0.00140 0.00065 2.05797 R11 2.59678 -0.00821 -0.00462 -0.01415 -0.01816 2.57863 R12 2.05113 -0.00020 -0.00117 0.00143 0.00026 2.05139 R13 2.82150 -0.00169 0.00641 -0.01705 -0.00974 2.81176 R14 2.05356 0.00035 -0.00028 0.00109 0.00080 2.05436 R15 2.86384 0.00086 0.00308 -0.00508 -0.00175 2.86209 R16 2.86755 0.00906 -0.01674 0.04349 0.02674 2.89429 R17 1.94225 0.05947 0.10403 0.09924 0.20327 2.14552 R18 2.83026 -0.00047 0.00440 -0.00831 -0.00384 2.82642 R19 2.91771 -0.00056 0.00058 -0.00303 -0.00240 2.91531 R20 2.06784 0.00008 -0.00057 0.00111 0.00054 2.06838 R21 2.08244 0.00098 -0.00033 0.00256 0.00223 2.08467 R22 2.07011 0.00042 0.00028 0.00055 0.00083 2.07094 R23 2.06325 0.00072 0.00007 0.00146 0.00153 2.06478 R24 2.30451 0.00788 -0.00834 0.01916 0.01082 2.31533 R25 2.26896 0.02791 0.02349 0.01450 0.03799 2.30696 A1 1.96110 0.00018 -0.00131 0.00236 0.00097 1.96207 A2 1.87911 0.00045 0.00173 -0.00074 0.00103 1.88014 A3 1.87308 -0.00058 0.00193 -0.00703 -0.00509 1.86799 A4 1.95703 -0.00028 -0.00150 0.00461 0.00315 1.96018 A5 1.92278 0.00050 -0.00111 0.00455 0.00344 1.92622 A6 1.86620 -0.00033 0.00052 -0.00468 -0.00416 1.86204 A7 2.04280 -0.00117 0.00464 -0.00926 -0.00480 2.03800 A8 2.16883 0.00117 -0.01203 0.02142 0.00946 2.17829 A9 2.07121 -0.00001 0.00744 -0.01242 -0.00490 2.06632 A10 2.06127 -0.00276 0.00945 -0.02146 -0.01163 2.04964 A11 2.12396 0.00150 -0.00369 0.01039 0.00697 2.13093 A12 2.09787 0.00127 -0.00576 0.01117 0.00473 2.10260 A13 2.15751 0.00076 0.00380 -0.00071 0.00268 2.16019 A14 2.04046 -0.00212 0.00481 -0.01970 -0.01490 2.02557 A15 2.08454 0.00134 -0.00846 0.01894 0.01046 2.09501 A16 2.06540 0.00046 0.00131 0.00278 0.00530 2.07071 A17 2.10699 -0.00138 0.00884 -0.02127 -0.01311 2.09388 A18 2.10307 0.00102 -0.01027 0.02055 0.00963 2.11270 A19 2.10060 0.00010 -0.00520 0.01183 0.00254 2.10314 A20 2.11790 0.00048 -0.00322 0.01386 0.00284 2.12073 A21 2.05978 -0.00034 0.00533 -0.00342 -0.00586 2.05392 A22 2.03683 -0.00013 -0.00098 0.01395 0.01376 2.05058 A23 1.91987 0.00007 -0.01961 0.05116 0.02995 1.94983 A24 1.85612 0.00089 0.00562 -0.01955 -0.01384 1.84228 A25 1.93449 0.00160 -0.00144 0.02587 0.02313 1.95763 A26 1.83662 -0.00108 0.01238 -0.05184 -0.03946 1.79716 A27 1.86909 -0.00163 0.00558 -0.03251 -0.02628 1.84281 A28 2.06553 -0.00205 0.00175 -0.01274 -0.01073 2.05479 A29 2.13053 -0.00167 0.00183 -0.00703 -0.00544 2.12509 A30 2.08566 0.00369 -0.00346 0.01827 0.01448 2.10014 A31 1.94491 0.00097 0.00053 0.00095 0.00149 1.94640 A32 1.91928 0.00056 -0.00173 0.01418 0.01231 1.93158 A33 1.88774 -0.00059 0.00163 -0.00991 -0.00826 1.87947 A34 1.93578 -0.00006 -0.00273 0.01243 0.00962 1.94539 A35 1.92421 -0.00046 -0.00046 -0.00460 -0.00512 1.91910 A36 1.84895 -0.00051 0.00294 -0.01431 -0.01130 1.83764 A37 1.95203 0.00049 -0.00244 0.00516 0.00266 1.95469 A38 1.91395 0.00053 -0.00189 0.01023 0.00837 1.92232 A39 1.92404 -0.00042 0.00060 -0.00266 -0.00208 1.92197 A40 1.89724 -0.00015 0.00020 0.00248 0.00266 1.89990 A41 1.90135 -0.00016 0.00267 -0.00774 -0.00504 1.89631 A42 1.87333 -0.00032 0.00098 -0.00805 -0.00706 1.86627 A43 2.01328 -0.00345 0.00773 -0.02034 -0.01257 2.00071 A44 2.03979 0.00084 0.00061 0.00042 0.00108 2.04087 A45 2.22833 0.00274 -0.00790 0.02029 0.01244 2.24077 D1 0.49393 0.00023 -0.00138 0.01022 0.00879 0.50272 D2 -2.67654 0.00027 0.00125 -0.00077 0.00045 -2.67609 D3 2.65734 0.00032 -0.00292 0.01710 0.01416 2.67149 D4 -0.51314 0.00037 -0.00029 0.00610 0.00582 -0.50732 D5 -1.62231 -0.00012 -0.00047 0.00783 0.00734 -1.61498 D6 1.49039 -0.00008 0.00216 -0.00317 -0.00100 1.48940 D7 -0.93103 0.00014 0.00084 0.00166 0.00253 -0.92850 D8 1.17506 0.00064 -0.00173 0.01509 0.01340 1.18846 D9 -3.04924 0.00031 -0.00131 0.00986 0.00859 -3.04065 D10 -3.05048 -0.00038 0.00062 -0.00246 -0.00183 -3.05231 D11 -0.94439 0.00011 -0.00194 0.01098 0.00904 -0.93535 D12 1.11449 -0.00021 -0.00153 0.00575 0.00423 1.11872 D13 1.15650 -0.00012 0.00166 -0.00258 -0.00094 1.15556 D14 -3.02060 0.00037 -0.00091 0.01085 0.00994 -3.01066 D15 -0.96171 0.00005 -0.00049 0.00562 0.00513 -0.95659 D16 3.09097 -0.00034 0.00460 -0.02003 -0.01549 3.07548 D17 -0.03667 -0.00066 0.00449 -0.02877 -0.02428 -0.06095 D18 -0.02342 -0.00040 0.00233 -0.01025 -0.00796 -0.03137 D19 3.13213 -0.00072 0.00222 -0.01900 -0.01675 3.11538 D20 3.13062 -0.00072 0.00158 -0.01826 -0.01663 3.11399 D21 0.02867 -0.00012 -0.00590 0.02463 0.01867 0.04734 D22 -0.02471 -0.00040 0.00170 -0.00965 -0.00796 -0.03267 D23 -3.12666 0.00021 -0.00578 0.03324 0.02734 -3.09932 D24 3.10225 -0.00003 -0.00249 0.00207 -0.00024 3.10201 D25 0.01909 0.00046 -0.00496 0.03145 0.02647 0.04557 D26 -0.02510 -0.00033 -0.00272 -0.00660 -0.00916 -0.03427 D27 -3.10826 0.00016 -0.00519 0.02278 0.01755 -3.09071 D28 -0.10839 0.00147 -0.00935 0.06980 0.06042 -0.04798 D29 -3.11750 0.00058 -0.00753 0.05054 0.04317 -3.07433 D30 2.99261 0.00077 -0.00162 0.02504 0.02323 3.01584 D31 -0.01649 -0.00012 0.00020 0.00578 0.00599 -0.01051 D32 0.28580 -0.00197 0.01603 -0.10952 -0.09331 0.19249 D33 -2.74744 -0.00458 0.03896 -0.35463 -0.31558 -3.06303 D34 -2.98797 -0.00127 0.01575 -0.09359 -0.07767 -3.06564 D35 0.26197 -0.00388 0.03869 -0.33869 -0.29994 -0.03796 D36 -0.32874 0.00133 -0.01638 0.09059 0.07442 -0.25432 D37 -2.55161 -0.00087 0.00271 -0.00399 -0.00102 -2.55262 D38 1.71330 0.00053 0.00308 0.01930 0.02284 1.73614 D39 2.70804 0.00390 -0.03951 0.32869 0.28888 2.99693 D40 0.48518 0.00170 -0.02042 0.23412 0.21345 0.69863 D41 -1.53310 0.00310 -0.02005 0.25741 0.23731 -1.29579 D42 0.19135 -0.00028 0.00984 -0.03171 -0.02171 0.16964 D43 -3.00714 -0.00094 0.01239 -0.06115 -0.04869 -3.05583 D44 2.40703 0.00118 -0.01897 0.07595 0.05737 2.46440 D45 -0.79146 0.00052 -0.01642 0.04651 0.03039 -0.76107 D46 -1.86137 -0.00056 -0.00595 0.02171 0.01567 -1.84570 D47 1.22332 -0.00122 -0.00341 -0.00773 -0.01131 1.21201 D48 0.78368 -0.00137 -0.00884 -0.00693 -0.01502 0.76866 D49 -2.41709 0.00093 0.00347 -0.00021 0.00401 -2.41308 D50 -1.49495 -0.00255 0.00792 -0.08799 -0.08082 -1.57577 D51 1.58746 -0.00025 0.02024 -0.08127 -0.06179 1.52568 D52 2.79376 -0.00118 -0.00936 -0.02165 -0.03101 2.76275 D53 -0.40701 0.00112 0.00295 -0.01493 -0.01197 -0.41899 D54 -0.45453 0.00014 0.00173 -0.01398 -0.01225 -0.46677 D55 -2.60842 -0.00085 0.00606 -0.04060 -0.03463 -2.64305 D56 1.66322 -0.00021 0.00258 -0.02563 -0.02307 1.64016 D57 2.74616 0.00083 -0.00090 0.01675 0.01599 2.76215 D58 0.59227 -0.00016 0.00342 -0.00988 -0.00640 0.58587 D59 -1.41927 0.00048 -0.00006 0.00509 0.00516 -1.41411 D60 0.90273 0.00002 -0.00002 -0.00129 -0.00127 0.90146 D61 -1.21305 -0.00085 0.00373 -0.01907 -0.01532 -1.22838 D62 3.03400 -0.00030 0.00095 -0.00659 -0.00562 3.02838 D63 3.04720 0.00139 -0.00380 0.02651 0.02278 3.06999 D64 0.93142 0.00051 -0.00004 0.00873 0.00873 0.94015 D65 -1.10472 0.00106 -0.00282 0.02121 0.01843 -1.08628 D66 -1.19365 0.00043 -0.00212 0.01362 0.01152 -1.18212 D67 2.97376 -0.00044 0.00164 -0.00416 -0.00253 2.97123 D68 0.93762 0.00011 -0.00114 0.00832 0.00717 0.94479 Item Value Threshold Converged? Maximum Force 0.059465 0.000450 NO RMS Force 0.005947 0.000300 NO Maximum Displacement 0.457048 0.001800 NO RMS Displacement 0.053960 0.001200 NO Predicted change in Energy=-1.355012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067373 0.040382 -0.071900 2 6 0 -0.138893 0.005738 1.437669 3 6 0 1.179138 -0.027345 2.182276 4 6 0 1.130916 0.023061 3.597390 5 6 0 2.273853 -0.031890 4.423843 6 6 0 3.496014 -0.196941 3.839821 7 6 0 3.651442 -0.072209 2.365310 8 6 0 2.391690 -0.097518 1.524922 9 6 0 2.479484 -0.087383 0.031860 10 6 0 1.194881 -0.646081 -0.614378 11 1 0 1.146246 -1.725294 -0.430212 12 1 0 1.260768 -0.510641 -1.696584 13 1 0 3.367155 -0.630928 -0.306692 14 1 0 2.638249 0.956553 -0.287443 15 7 0 4.724842 -1.022444 1.826198 16 8 0 4.679214 -2.157509 2.285228 17 8 0 5.479558 -0.578528 0.975512 18 1 0 4.054322 0.974538 2.189092 19 1 0 4.398132 -0.317801 4.434302 20 1 0 2.161983 -0.051429 5.503433 21 1 0 0.136864 0.035958 4.041999 22 8 0 -1.165619 0.039779 2.083368 23 1 0 -0.984424 -0.411516 -0.458978 24 1 0 -0.086128 1.099375 -0.371244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511659 0.000000 3 C 2.576759 1.514180 0.000000 4 C 3.860037 2.505416 1.416832 0.000000 5 C 5.069346 3.839270 2.494603 1.411506 0.000000 6 C 5.296755 4.361647 2.853793 2.387648 1.364552 7 C 4.447725 3.902977 2.479475 2.807160 2.477283 8 C 2.935277 2.534192 1.381058 2.428829 2.902056 9 C 2.552171 2.973360 2.513720 3.813638 4.397144 10 C 1.535838 2.532729 2.864324 4.265070 5.188938 11 H 2.172296 2.852548 3.115959 4.390735 5.263170 12 H 2.169604 3.471201 3.909704 5.322391 6.222151 13 H 3.507388 3.967432 3.368485 4.546463 4.892047 14 H 2.864650 3.404787 3.032584 4.270291 4.827630 15 N 5.262861 4.986385 3.699869 4.140834 3.706252 16 O 5.737322 5.349032 4.098625 4.366586 3.857161 17 O 5.678783 5.667623 4.500410 5.113398 4.739868 18 H 4.793026 4.368782 3.044749 3.381555 3.029369 19 H 6.354124 5.446933 3.939278 3.389883 2.143458 20 H 6.005231 4.672016 3.463618 2.168329 1.085546 21 H 4.118968 2.619063 2.132819 1.089029 2.171896 22 O 2.418951 1.213364 2.347802 2.750748 4.160881 23 H 1.093171 2.118087 3.435813 4.595393 5.882382 24 H 1.100647 2.114471 3.064450 4.288321 5.462794 6 7 8 9 10 6 C 0.000000 7 C 1.487918 0.000000 8 C 2.566744 1.514551 0.000000 9 C 3.942829 2.611264 1.495675 0.000000 10 C 5.033570 3.904172 2.511947 1.542716 0.000000 11 H 5.107882 4.101663 2.832549 2.161895 1.095894 12 H 5.978839 4.733553 3.439150 2.156834 1.092636 13 H 4.171154 2.744555 2.142632 1.094541 2.194009 14 H 4.370425 3.020266 2.111048 1.103160 2.181429 15 N 2.499230 1.531593 2.527816 3.022519 4.307979 16 O 2.767769 2.326200 3.170866 3.768541 4.778358 17 O 3.504900 2.351576 3.173035 3.183103 4.570643 18 H 2.099756 1.135361 2.086808 2.874271 4.319982 19 H 1.087120 2.213276 3.541020 4.807889 5.988134 20 H 2.137385 3.473720 3.985402 5.480894 6.222258 21 H 3.373279 3.895541 3.381972 4.645890 4.823528 22 O 4.987183 4.826604 3.603493 4.184690 3.649684 23 H 6.212893 5.439024 3.928435 3.513494 2.197393 24 H 5.678489 4.778154 3.341793 2.855390 2.178695 11 12 13 14 15 11 H 0.000000 12 H 1.758464 0.000000 13 H 2.478978 2.526487 0.000000 14 H 3.072256 2.456784 1.746933 0.000000 15 N 4.288559 4.967066 2.558480 3.569003 0.000000 16 O 4.476861 5.500252 3.281767 4.525655 1.225219 17 O 4.697737 4.994287 2.471647 3.467646 1.220789 18 H 4.754655 5.010805 3.046089 2.852860 2.137575 19 H 6.018247 6.889703 4.861892 5.197696 2.721299 20 H 6.248334 7.270715 5.962031 5.897211 4.586193 21 H 4.911367 5.873096 5.458080 5.084141 5.203800 22 O 3.844254 4.525301 5.168006 4.575000 5.990992 23 H 2.503316 2.565614 4.359767 3.876183 6.179885 24 H 3.082365 2.482499 3.863066 2.729404 5.698798 16 17 18 19 20 16 O 0.000000 17 O 2.202065 0.000000 18 H 3.195223 2.432301 0.000000 19 H 2.842895 3.633276 2.613296 0.000000 20 H 4.596614 5.637925 3.952013 2.492860 0.000000 21 H 5.341394 6.190745 4.434036 4.293885 2.498906 22 O 6.247471 6.765208 5.304030 6.050627 4.772641 23 H 6.531152 6.623346 5.858530 7.274949 6.751287 24 H 6.353945 5.967074 4.869725 6.723856 6.394543 21 22 23 24 21 H 0.000000 22 O 2.352172 0.000000 23 H 4.660076 2.588440 0.000000 24 H 4.545029 2.883255 1.759950 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 -2.719776 -1.282629 -0.058067 2 6 0 -2.445104 0.196240 0.092317 3 6 0 -1.009300 0.644387 -0.081957 4 6 0 -0.748334 2.035844 -0.025749 5 6 0 0.541718 2.597370 -0.138898 6 6 0 1.612054 1.759058 -0.255584 7 6 0 1.409829 0.306737 -0.508106 8 6 0 0.018771 -0.252932 -0.294579 9 6 0 -0.232303 -1.721777 -0.423038 10 6 0 -1.510095 -2.145508 0.330403 11 1 0 -1.325943 -2.073700 1.408325 12 1 0 -1.712430 -3.196701 0.111525 13 1 0 0.638670 -2.293445 -0.087449 14 1 0 -0.334849 -1.951574 -1.497114 15 7 0 2.485548 -0.542528 0.175529 16 8 0 2.743786 -0.210144 1.326179 17 8 0 2.941140 -1.477370 -0.463871 18 1 0 1.572797 0.165945 -1.622853 19 1 0 2.630988 2.137608 -0.273005 20 1 0 0.679015 3.668118 -0.024622 21 1 0 -1.604365 2.674931 0.185822 22 8 0 -3.291266 1.039910 0.303235 23 1 0 -3.606055 -1.518683 0.536753 24 1 0 -2.990709 -1.454708 -1.110876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1328549 0.5767804 0.4140346 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 882.7294006941 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= 5.05D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.001922 -0.002676 -0.001663 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098093796 A.U. after 15 cycles NFock= 15 Conv=0.91D-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 0.000412821 -0.001045661 0.000499206 2 6 -0.004248438 0.002011673 -0.000140728 3 6 0.001306368 0.002143653 0.008286676 4 6 -0.002782385 -0.005078405 -0.005741984 5 6 0.002637623 -0.004760926 0.000648414 6 6 0.001324477 0.005634784 -0.000740127 7 6 -0.002571116 0.015918936 -0.001377375 8 6 0.008667076 0.001388803 -0.000729056 9 6 -0.002076784 -0.003506168 0.000928638 10 6 0.000215944 0.000823319 0.000132171 11 1 -0.000288400 -0.000183305 -0.000254887 12 1 -0.000161700 -0.000257882 -0.000394497 13 1 0.000057013 0.000533025 -0.000706953 14 1 -0.000078469 0.000657127 0.000419684 15 7 0.001353497 -0.004591222 -0.001140385 16 8 0.001754885 0.005396229 -0.001583915 17 8 -0.002518747 -0.002156974 0.002589826 18 1 -0.003255550 -0.014564716 0.003132696 19 1 -0.000031568 -0.001560955 -0.000610735 20 1 0.000229382 0.001293540 -0.000315650 21 1 -0.000078431 0.002753071 -0.000316685 22 8 0.000273678 -0.001277435 -0.001560434 23 1 -0.000073152 0.000153530 -0.000861150 24 1 -0.000068022 0.000275958 -0.000162749 ------------------------------------------------------------------- Cartesian Forces: Max 0.015918936 RMS 0.003565357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015069565 RMS 0.001741388 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 4 5 DE= -7.53D-03 DEPred=-1.36D-02 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 6.93D-01 DXNew= 1.4270D+00 2.0784D+00 Trust test= 5.56D-01 RLast= 6.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00241 0.00428 0.00449 0.00677 Eigenvalues --- 0.00754 0.01129 0.01274 0.01536 0.01592 Eigenvalues --- 0.02007 0.02644 0.02842 0.03358 0.03454 Eigenvalues --- 0.03707 0.04355 0.05033 0.05615 0.05993 Eigenvalues --- 0.06376 0.06530 0.08055 0.08248 0.09340 Eigenvalues --- 0.09494 0.10584 0.12252 0.15400 0.15880 Eigenvalues --- 0.15994 0.17901 0.19025 0.20427 0.21020 Eigenvalues --- 0.22160 0.22561 0.24156 0.24587 0.24820 Eigenvalues --- 0.24926 0.25056 0.26065 0.28642 0.28774 Eigenvalues --- 0.29123 0.29685 0.29986 0.30833 0.31733 Eigenvalues --- 0.31878 0.31920 0.31993 0.32019 0.32070 Eigenvalues --- 0.32984 0.33291 0.33669 0.34635 0.41264 Eigenvalues --- 0.45270 0.50566 0.51539 0.55672 0.80275 Eigenvalues --- 0.97598 RFO step: Lambda=-2.21746071D-03 EMin= 2.28851385D-03 Quartic linear search produced a step of -0.18377. Iteration 1 RMS(Cart)= 0.04543770 RMS(Int)= 0.00644189 Iteration 2 RMS(Cart)= 0.00683720 RMS(Int)= 0.00133282 Iteration 3 RMS(Cart)= 0.00014883 RMS(Int)= 0.00132532 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00132532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85662 0.00031 0.00062 -0.00081 -0.00012 2.85650 R2 2.90231 -0.00034 0.00071 -0.00371 -0.00298 2.89933 R3 2.06579 0.00030 -0.00045 0.00164 0.00119 2.06698 R4 2.07992 0.00031 -0.00023 0.00119 0.00096 2.08089 R5 2.86139 0.00472 0.00001 0.01068 0.01070 2.87209 R6 2.29293 -0.00110 0.00141 -0.00409 -0.00268 2.29025 R7 2.67743 -0.00478 0.00326 -0.01327 -0.00998 2.66744 R8 2.60982 0.00335 0.00067 0.00460 0.00501 2.61483 R9 2.66736 0.00307 -0.00022 0.00561 0.00562 2.67298 R10 2.05797 -0.00003 -0.00012 0.00010 -0.00001 2.05795 R11 2.57863 -0.00091 0.00334 -0.00895 -0.00541 2.57322 R12 2.05139 -0.00036 -0.00005 -0.00085 -0.00090 2.05048 R13 2.81176 -0.00252 0.00179 -0.01075 -0.00896 2.80279 R14 2.05436 -0.00019 -0.00015 -0.00012 -0.00027 2.05409 R15 2.86209 -0.00365 0.00032 -0.00940 -0.00932 2.85277 R16 2.89429 0.00130 -0.00491 0.01484 0.00993 2.90422 R17 2.14552 -0.01507 -0.03736 -0.00142 -0.03877 2.10675 R18 2.82642 -0.00007 0.00071 -0.00157 -0.00094 2.82548 R19 2.91531 -0.00027 0.00044 -0.00181 -0.00136 2.91395 R20 2.06838 0.00000 -0.00010 0.00011 0.00001 2.06839 R21 2.08467 0.00049 -0.00041 0.00206 0.00165 2.08632 R22 2.07094 0.00015 -0.00015 0.00059 0.00044 2.07138 R23 2.06478 0.00035 -0.00028 0.00137 0.00109 2.06587 R24 2.31533 -0.00566 -0.00199 -0.00151 -0.00350 2.31183 R25 2.30696 -0.00415 -0.00698 0.00566 -0.00132 2.30563 A1 1.96207 0.00059 -0.00018 -0.00001 -0.00015 1.96192 A2 1.88014 0.00049 -0.00019 0.00572 0.00549 1.88563 A3 1.86799 -0.00038 0.00094 -0.00112 -0.00017 1.86782 A4 1.96018 -0.00078 -0.00058 -0.00299 -0.00356 1.95662 A5 1.92622 0.00014 -0.00063 0.00210 0.00145 1.92767 A6 1.86204 -0.00006 0.00076 -0.00377 -0.00301 1.85903 A7 2.03800 -0.00040 0.00088 -0.00278 -0.00205 2.03595 A8 2.17829 -0.00108 -0.00174 0.00066 -0.00131 2.17698 A9 2.06632 0.00150 0.00090 0.00327 0.00394 2.07026 A10 2.04964 0.00050 0.00214 -0.00413 -0.00180 2.04784 A11 2.13093 -0.00060 -0.00128 0.00209 0.00087 2.13180 A12 2.10260 0.00010 -0.00087 0.00213 0.00086 2.10347 A13 2.16019 -0.00069 -0.00049 -0.00105 -0.00172 2.15847 A14 2.02557 0.00005 0.00274 -0.00466 -0.00218 2.02339 A15 2.09501 0.00073 -0.00192 0.00805 0.00587 2.10088 A16 2.07071 0.00019 -0.00097 0.00611 0.00454 2.07524 A17 2.09388 -0.00002 0.00241 -0.00273 -0.00132 2.09256 A18 2.11270 -0.00005 -0.00177 0.00476 0.00201 2.11471 A19 2.10314 -0.00039 -0.00047 0.00662 0.00347 2.10662 A20 2.12073 0.00084 -0.00052 0.00725 0.00395 2.12468 A21 2.05392 -0.00032 0.00108 -0.00168 -0.00332 2.05060 A22 2.05058 0.00130 -0.00253 0.01246 0.00979 2.06038 A23 1.94983 -0.00113 -0.00550 -0.00162 -0.00685 1.94298 A24 1.84228 -0.00015 0.00254 -0.00195 0.00051 1.84279 A25 1.95763 -0.00031 -0.00425 -0.00051 -0.00425 1.95337 A26 1.79716 0.00059 0.00725 0.00358 0.01071 1.80787 A27 1.84281 -0.00028 0.00483 -0.01515 -0.01045 1.83237 A28 2.05479 -0.00039 0.00197 -0.00238 -0.00102 2.05378 A29 2.12509 -0.00127 0.00100 -0.00641 -0.00529 2.11980 A30 2.10014 0.00168 -0.00266 0.00962 0.00739 2.10753 A31 1.94640 0.00186 -0.00027 0.00867 0.00826 1.95466 A32 1.93158 -0.00021 -0.00226 0.01063 0.00840 1.93998 A33 1.87947 -0.00096 0.00152 -0.01194 -0.01040 1.86908 A34 1.94539 -0.00045 -0.00177 0.00333 0.00149 1.94688 A35 1.91910 -0.00055 0.00094 -0.00590 -0.00488 1.91421 A36 1.83764 0.00016 0.00208 -0.00642 -0.00434 1.83330 A37 1.95469 0.00022 -0.00049 0.00029 -0.00018 1.95450 A38 1.92232 0.00003 -0.00154 0.00189 0.00031 1.92263 A39 1.92197 -0.00035 0.00038 -0.00156 -0.00115 1.92082 A40 1.89990 0.00007 -0.00049 0.00357 0.00312 1.90302 A41 1.89631 0.00014 0.00093 -0.00023 0.00066 1.89697 A42 1.86627 -0.00012 0.00130 -0.00414 -0.00285 1.86342 A43 2.00071 0.00090 0.00231 0.00052 -0.00554 1.99517 A44 2.04087 0.00027 -0.00020 0.00454 -0.00403 2.03684 A45 2.24077 -0.00113 -0.00229 0.00430 -0.00654 2.23423 D1 0.50272 0.00016 -0.00161 0.00774 0.00612 0.50884 D2 -2.67609 0.00077 -0.00008 0.04504 0.04492 -2.63117 D3 2.67149 -0.00009 -0.00260 0.00804 0.00544 2.67693 D4 -0.50732 0.00052 -0.00107 0.04534 0.04423 -0.46308 D5 -1.61498 -0.00011 -0.00135 0.00588 0.00453 -1.61045 D6 1.48940 0.00050 0.00018 0.04318 0.04333 1.53272 D7 -0.92850 0.00017 -0.00046 -0.00266 -0.00316 -0.93167 D8 1.18846 0.00042 -0.00246 0.00340 0.00090 1.18936 D9 -3.04065 0.00008 -0.00158 -0.00147 -0.00309 -3.04374 D10 -3.05231 -0.00032 0.00034 -0.00793 -0.00761 -3.05992 D11 -0.93535 -0.00007 -0.00166 -0.00187 -0.00355 -0.93890 D12 1.11872 -0.00041 -0.00078 -0.00675 -0.00754 1.11119 D13 1.15556 0.00016 0.00017 -0.00265 -0.00249 1.15308 D14 -3.01066 0.00042 -0.00183 0.00341 0.00158 -3.00908 D15 -0.95659 0.00008 -0.00094 -0.00146 -0.00241 -0.95900 D16 3.07548 0.00047 0.00285 0.01903 0.02187 3.09735 D17 -0.06095 -0.00009 0.00446 -0.00175 0.00274 -0.05821 D18 -0.03137 -0.00005 0.00146 -0.01574 -0.01434 -0.04572 D19 3.11538 -0.00060 0.00308 -0.03651 -0.03347 3.08190 D20 3.11399 0.00003 0.00306 0.00487 0.00785 3.12184 D21 0.04734 -0.00152 -0.00343 -0.03159 -0.03489 0.01245 D22 -0.03267 0.00058 0.00146 0.02529 0.02665 -0.00602 D23 -3.09932 -0.00098 -0.00502 -0.01117 -0.01608 -3.11541 D24 3.10201 -0.00011 0.00004 0.00144 0.00141 3.10342 D25 0.04557 -0.00043 -0.00487 -0.01020 -0.01500 0.03057 D26 -0.03427 -0.00069 0.00168 -0.01993 -0.01832 -0.05259 D27 -3.09071 -0.00100 -0.00322 -0.03158 -0.03472 -3.12543 D28 -0.04798 0.00026 -0.01110 0.04754 0.03643 -0.01155 D29 -3.07433 -0.00095 -0.00793 -0.03202 -0.03983 -3.11416 D30 3.01584 0.00184 -0.00427 0.08485 0.08063 3.09648 D31 -0.01051 0.00063 -0.00110 0.00528 0.00437 -0.00614 D32 0.19249 -0.00090 0.01715 -0.12034 -0.10323 0.08925 D33 -3.06303 0.00042 0.05800 0.00804 0.06647 -2.99656 D34 -3.06564 0.00033 0.01427 -0.04040 -0.02619 -3.09183 D35 -0.03796 0.00164 0.05512 0.08799 0.14351 0.10554 D36 -0.25432 0.00054 -0.01368 0.12211 0.10841 -0.14592 D37 -2.55262 0.00090 0.00019 0.11215 0.11229 -2.44033 D38 1.73614 0.00186 -0.00420 0.13192 0.12758 1.86372 D39 2.99693 -0.00080 -0.05309 -0.00202 -0.05473 2.94220 D40 0.69863 -0.00044 -0.03923 -0.01198 -0.05085 0.64778 D41 -1.29579 0.00052 -0.04361 0.00779 -0.03556 -1.33135 D42 0.16964 0.00029 0.00399 -0.04901 -0.04495 0.12469 D43 -3.05583 0.00046 0.00895 -0.03835 -0.02931 -3.08514 D44 2.46440 -0.00044 -0.01054 -0.03948 -0.04998 2.41442 D45 -0.76107 -0.00027 -0.00558 -0.02882 -0.03434 -0.79541 D46 -1.84570 -0.00058 -0.00288 -0.05533 -0.05814 -1.90385 D47 1.21201 -0.00042 0.00208 -0.04467 -0.04250 1.16951 D48 0.76866 -0.00053 0.00276 -0.22960 -0.22650 0.54216 D49 -2.41308 0.00021 -0.00074 -0.00415 -0.00561 -2.41868 D50 -1.57577 -0.00102 0.01485 -0.24553 -0.23000 -1.80578 D51 1.52568 -0.00028 0.01135 -0.02008 -0.00911 1.51656 D52 2.76275 -0.00141 0.00570 -0.24121 -0.23493 2.52782 D53 -0.41899 -0.00067 0.00220 -0.01576 -0.01404 -0.43302 D54 -0.46677 0.00057 0.00225 0.01344 0.01566 -0.45111 D55 -2.64305 -0.00005 0.00636 -0.00510 0.00119 -2.64186 D56 1.64016 0.00041 0.00424 0.00368 0.00785 1.64801 D57 2.76215 0.00035 -0.00294 0.00210 -0.00082 2.76133 D58 0.58587 -0.00027 0.00118 -0.01644 -0.01529 0.57058 D59 -1.41411 0.00018 -0.00095 -0.00767 -0.00863 -1.42274 D60 0.90146 -0.00004 0.00023 -0.00497 -0.00481 0.89664 D61 -1.22838 -0.00027 0.00282 -0.01001 -0.00725 -1.23562 D62 3.02838 -0.00024 0.00103 -0.00691 -0.00592 3.02245 D63 3.06999 0.00075 -0.00419 0.01785 0.01361 3.08360 D64 0.94015 0.00052 -0.00160 0.01280 0.01118 0.95133 D65 -1.08628 0.00054 -0.00339 0.01591 0.01250 -1.07378 D66 -1.18212 0.00033 -0.00212 0.00829 0.00615 -1.17597 D67 2.97123 0.00010 0.00047 0.00325 0.00372 2.97494 D68 0.94479 0.00012 -0.00132 0.00636 0.00504 0.94984 Item Value Threshold Converged? Maximum Force 0.015070 0.000450 NO RMS Force 0.001741 0.000300 NO Maximum Displacement 0.408274 0.001800 NO RMS Displacement 0.048912 0.001200 NO Predicted change in Energy=-1.744669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076040 0.056404 -0.073928 2 6 0 -0.146005 0.011326 1.435375 3 6 0 1.179289 -0.023833 2.178536 4 6 0 1.131852 -0.010652 3.589226 5 6 0 2.280480 -0.062892 4.413045 6 6 0 3.507207 -0.143651 3.827538 7 6 0 3.649456 -0.063097 2.353400 8 6 0 2.393031 -0.083547 1.516784 9 6 0 2.468658 -0.078013 0.023530 10 6 0 1.181760 -0.630324 -0.621919 11 1 0 1.129068 -1.710993 -0.446212 12 1 0 1.244413 -0.489481 -1.704208 13 1 0 3.356483 -0.612376 -0.328963 14 1 0 2.621595 0.969546 -0.289708 15 7 0 4.698369 -1.061004 1.837783 16 8 0 4.788498 -2.084862 2.501278 17 8 0 5.452612 -0.661962 0.965716 18 1 0 4.083806 0.943091 2.148951 19 1 0 4.408133 -0.319567 4.409691 20 1 0 2.171651 -0.074942 5.492576 21 1 0 0.137197 0.011835 4.032084 22 8 0 -1.172880 0.000039 2.078974 23 1 0 -0.993531 -0.389170 -0.468990 24 1 0 -0.092789 1.118051 -0.365769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511596 0.000000 3 C 2.579899 1.519845 0.000000 4 C 3.857745 2.504491 1.411550 0.000000 5 C 5.069550 3.841855 2.491421 1.414479 0.000000 6 C 5.301048 4.369487 2.855305 2.390981 1.361690 7 C 4.448091 3.905615 2.476660 2.805057 2.473102 8 C 2.940452 2.542112 1.383710 2.427119 2.898521 9 C 2.550109 2.972835 2.511863 3.808645 4.393573 10 C 1.534259 2.531231 2.865377 4.256786 5.184595 11 H 2.171307 2.851765 3.120630 4.379033 5.258741 12 H 2.167810 3.470022 3.911108 5.316239 6.219019 13 H 3.506355 3.971060 3.372552 4.545687 4.893501 14 H 2.856155 3.399074 3.026430 4.269222 4.826818 15 N 5.262910 4.977930 3.684530 4.109847 3.670748 16 O 5.905966 5.466212 4.168740 4.342469 3.746114 17 O 5.671235 5.658481 4.487698 5.096664 4.722858 18 H 4.799137 4.389610 3.061378 3.420241 3.064328 19 H 6.352323 5.449424 3.935855 3.391550 2.143083 20 H 6.004609 4.673313 3.459806 2.169805 1.085070 21 H 4.111786 2.612106 2.126703 1.089021 2.178159 22 O 2.416862 1.211949 2.354396 2.755497 4.168637 23 H 1.093800 2.122570 3.444417 4.596700 5.887263 24 H 1.101157 2.114661 3.065219 4.291352 5.464805 6 7 8 9 10 6 C 0.000000 7 C 1.483174 0.000000 8 C 2.566044 1.509618 0.000000 9 C 3.943775 2.612049 1.495178 0.000000 10 C 5.044028 3.906890 2.517974 1.541999 0.000000 11 H 5.135858 4.111659 2.845968 2.163743 1.096127 12 H 5.986655 4.736055 3.443674 2.157119 1.093212 13 H 4.185561 2.753654 2.148181 1.094545 2.194440 14 H 4.356056 3.018091 2.103487 1.104032 2.177860 15 N 2.493898 1.536847 2.524489 3.037993 4.313022 16 O 2.677493 2.325256 3.273033 3.943137 4.987845 17 O 3.499038 2.352803 3.162163 3.183189 4.556508 18 H 2.081136 1.114843 2.076618 2.858106 4.309899 19 H 1.086977 2.206740 3.533448 4.801908 5.985245 20 H 2.135599 3.469650 3.981960 5.477106 6.218953 21 H 3.379790 3.893527 3.380033 4.638134 4.812818 22 O 4.998133 4.830550 3.610923 4.182313 3.638201 23 H 6.227123 5.443301 3.937703 3.510861 2.193953 24 H 5.668834 4.774242 3.341728 2.853617 2.178739 11 12 13 14 15 11 H 0.000000 12 H 1.757257 0.000000 13 H 2.486380 2.523340 0.000000 14 H 3.072039 2.454832 1.744729 0.000000 15 N 4.287077 4.980176 2.587801 3.600326 0.000000 16 O 4.713693 5.726420 3.497019 4.670597 1.223369 17 O 4.667659 4.986701 2.464226 3.500367 1.220089 18 H 4.744419 4.996123 3.014720 2.843557 2.119178 19 H 6.022303 6.886055 4.862772 5.190172 2.692337 20 H 6.247627 7.268102 5.965147 5.893065 4.551278 21 H 4.899702 5.863641 5.456388 5.076152 5.173996 22 O 3.821408 4.516127 5.166076 4.576968 5.971227 23 H 2.500632 2.558167 4.357987 3.866185 6.178211 24 H 3.082677 2.482677 3.859172 2.719507 5.706060 16 17 18 19 20 16 O 0.000000 17 O 2.196278 0.000000 18 H 3.128774 2.418651 0.000000 19 H 2.627353 3.615126 2.609682 0.000000 20 H 4.453710 5.621544 3.984037 2.496865 0.000000 21 H 5.326735 6.173350 4.470922 4.300385 2.505908 22 O 6.329548 6.750906 5.341066 6.056575 4.779559 23 H 6.717865 6.609505 5.865823 7.279035 6.757025 24 H 6.504273 5.974343 4.878357 6.717892 6.393053 21 22 23 24 21 H 0.000000 22 O 2.351824 0.000000 23 H 4.658220 2.583752 0.000000 24 H 4.540673 2.897122 1.758893 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 -2.767497 -1.224807 -0.051068 2 6 0 -2.453251 0.246939 0.090835 3 6 0 -1.000687 0.654693 -0.092792 4 6 0 -0.699624 2.031724 -0.017832 5 6 0 0.607561 2.556777 -0.145657 6 6 0 1.645941 1.697447 -0.339354 7 6 0 1.402996 0.246542 -0.528183 8 6 0 0.002768 -0.273247 -0.308798 9 6 0 -0.295139 -1.734792 -0.412201 10 6 0 -1.583316 -2.116530 0.344526 11 1 0 -1.399416 -2.043955 1.422677 12 1 0 -1.815910 -3.163776 0.134079 13 1 0 0.557957 -2.336065 -0.082464 14 1 0 -0.411669 -1.967039 -1.485220 15 7 0 2.451061 -0.596949 0.214773 16 8 0 2.881548 -0.079880 1.236512 17 8 0 2.883792 -1.575154 -0.372148 18 1 0 1.588775 0.050022 -1.609729 19 1 0 2.679226 2.033662 -0.311063 20 1 0 0.772752 3.625138 -0.052422 21 1 0 -1.541856 2.693280 0.179540 22 8 0 -3.270618 1.106742 0.338763 23 1 0 -3.660669 -1.439236 0.542785 24 1 0 -3.042900 -1.395542 -1.103470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1456845 0.5713539 0.4106556 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 882.4845653976 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 4.87D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999898 0.009889 -0.003350 0.009695 Ang= 1.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.096937054 A.U. after 15 cycles NFock= 15 Conv=0.72D-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 -0.000646303 0.000794307 0.000077307 2 6 -0.001318885 -0.002812733 -0.001060505 3 6 -0.000613173 0.001198063 0.003230608 4 6 -0.001113699 -0.000110898 -0.002938964 5 6 0.000352499 0.002900392 0.001602804 6 6 -0.000569626 -0.010402909 0.000435262 7 6 -0.008983428 0.009900755 -0.008049774 8 6 0.003281951 0.000118805 0.000722026 9 6 -0.001406778 -0.001058034 0.000120304 10 6 0.000780136 0.000530953 0.000029467 11 1 -0.000198013 -0.000078814 0.000041312 12 1 0.000016343 -0.000136277 -0.000026349 13 1 0.000418791 0.000422785 0.000277274 14 1 0.000125001 0.000457992 -0.000017126 15 7 0.022578814 0.008447026 0.021004756 16 8 -0.004676128 -0.003566844 -0.009095878 17 8 -0.008929396 -0.006050381 -0.006546387 18 1 0.000540394 -0.005078686 0.000045315 19 1 0.000209126 0.003879977 -0.000029570 20 1 0.000123690 -0.000440186 -0.000030049 21 1 0.000138987 0.000162248 0.000368408 22 8 -0.000518149 0.000608582 0.000167718 23 1 0.000072843 0.000250996 0.000083223 24 1 0.000335004 0.000062881 -0.000411183 ------------------------------------------------------------------- Cartesian Forces: Max 0.022578814 RMS 0.004936891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008950036 RMS 0.001944525 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 6 5 DE= 1.16D-03 DEPred=-1.74D-03 R=-6.63D-01 Trust test=-6.63D-01 RLast= 5.30D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00336 0.00413 0.00673 0.00743 Eigenvalues --- 0.01058 0.01211 0.01415 0.01527 0.02002 Eigenvalues --- 0.02406 0.02686 0.03323 0.03448 0.03557 Eigenvalues --- 0.04299 0.05027 0.05449 0.05632 0.05990 Eigenvalues --- 0.06188 0.06700 0.08076 0.08246 0.09416 Eigenvalues --- 0.09476 0.10662 0.12273 0.15463 0.15949 Eigenvalues --- 0.16033 0.17548 0.19024 0.19862 0.20655 Eigenvalues --- 0.21769 0.22199 0.22652 0.24180 0.24630 Eigenvalues --- 0.24933 0.25060 0.25267 0.28652 0.28729 Eigenvalues --- 0.29222 0.29587 0.29888 0.30842 0.31566 Eigenvalues --- 0.31879 0.31915 0.31981 0.32011 0.32069 Eigenvalues --- 0.32321 0.33278 0.33431 0.34636 0.37888 Eigenvalues --- 0.45163 0.50383 0.50809 0.55094 0.79045 Eigenvalues --- 0.97583 RFO step: Lambda=-5.22034710D-03 EMin= 1.32023500D-03 Quartic linear search produced a step of -0.63765. Iteration 1 RMS(Cart)= 0.04257010 RMS(Int)= 0.00850573 Iteration 2 RMS(Cart)= 0.00921140 RMS(Int)= 0.00228065 Iteration 3 RMS(Cart)= 0.00022527 RMS(Int)= 0.00227003 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00227003 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00227003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85650 0.00030 0.00008 0.00237 0.00246 2.85896 R2 2.89933 0.00031 0.00190 -0.00575 -0.00390 2.89543 R3 2.06698 -0.00019 -0.00076 0.00215 0.00139 2.06837 R4 2.08089 0.00016 -0.00061 0.00231 0.00170 2.08258 R5 2.87209 0.00204 -0.00683 0.02725 0.02047 2.89256 R6 2.29025 0.00052 0.00171 -0.00295 -0.00124 2.28901 R7 2.66744 -0.00158 0.00637 -0.02018 -0.01362 2.65382 R8 2.61483 0.00215 -0.00320 0.01452 0.01148 2.62631 R9 2.67298 0.00150 -0.00358 0.01430 0.01080 2.68377 R10 2.05795 0.00003 0.00001 -0.00051 -0.00050 2.05745 R11 2.57322 0.00100 0.00345 -0.01252 -0.00919 2.56403 R12 2.05048 -0.00004 0.00057 -0.00293 -0.00236 2.04813 R13 2.80279 0.00128 0.00572 -0.01904 -0.01353 2.78926 R14 2.05409 -0.00047 0.00017 -0.00132 -0.00115 2.05294 R15 2.85277 -0.00132 0.00594 -0.02410 -0.01823 2.83454 R16 2.90422 0.00508 -0.00633 0.01802 0.01169 2.91591 R17 2.10675 -0.00438 0.02472 -0.10221 -0.07749 2.02926 R18 2.82548 -0.00047 0.00060 -0.00076 -0.00016 2.82531 R19 2.91395 -0.00036 0.00086 -0.00322 -0.00237 2.91158 R20 2.06839 0.00004 -0.00001 -0.00037 -0.00038 2.06802 R21 2.08632 0.00046 -0.00105 0.00397 0.00292 2.08924 R22 2.07138 0.00009 -0.00028 0.00105 0.00077 2.07215 R23 2.06587 0.00001 -0.00069 0.00241 0.00172 2.06759 R24 2.31183 -0.00229 0.00223 -0.01532 -0.01309 2.29874 R25 2.30563 -0.00282 0.00084 -0.00452 -0.00368 2.30196 A1 1.96192 -0.00001 0.00010 0.00006 0.00014 1.96206 A2 1.88563 -0.00011 -0.00350 0.01344 0.00991 1.89555 A3 1.86782 0.00037 0.00011 0.00189 0.00204 1.86987 A4 1.95662 0.00012 0.00227 -0.01070 -0.00840 1.94823 A5 1.92767 -0.00037 -0.00092 0.00222 0.00127 1.92893 A6 1.85903 0.00001 0.00192 -0.00655 -0.00467 1.85437 A7 2.03595 -0.00019 0.00131 -0.00285 -0.00152 2.03442 A8 2.17698 -0.00008 0.00084 -0.01039 -0.00973 2.16725 A9 2.07026 0.00027 -0.00251 0.01315 0.01046 2.08071 A10 2.04784 0.00061 0.00115 0.00249 0.00326 2.05110 A11 2.13180 -0.00031 -0.00055 -0.00072 -0.00142 2.13037 A12 2.10347 -0.00029 -0.00055 -0.00222 -0.00240 2.10106 A13 2.15847 -0.00014 0.00109 -0.00470 -0.00384 2.15463 A14 2.02339 0.00048 0.00139 -0.00087 -0.00037 2.02302 A15 2.10088 -0.00034 -0.00374 0.00845 0.00382 2.10469 A16 2.07524 -0.00003 -0.00289 0.00647 0.00311 2.07836 A17 2.09256 0.00017 0.00084 0.00067 0.00089 2.09345 A18 2.11471 -0.00015 -0.00128 -0.00246 -0.00434 2.11036 A19 2.10662 0.00015 -0.00221 -0.00144 -0.00149 2.10513 A20 2.12468 0.00012 -0.00252 0.00450 0.00444 2.12913 A21 2.05060 -0.00016 0.00212 -0.00972 -0.00518 2.04542 A22 2.06038 -0.00090 -0.00625 0.01554 0.00877 2.06915 A23 1.94298 -0.00110 0.00437 -0.03008 -0.02566 1.91732 A24 1.84279 0.00135 -0.00033 0.01132 0.01050 1.85330 A25 1.95337 0.00162 0.00271 -0.01105 -0.00842 1.94495 A26 1.80787 0.00035 -0.00683 0.03870 0.03176 1.83962 A27 1.83237 -0.00129 0.00666 -0.02104 -0.01427 1.81810 A28 2.05378 0.00110 0.00065 -0.00247 -0.00163 2.05215 A29 2.11980 -0.00054 0.00337 -0.01221 -0.00885 2.11095 A30 2.10753 -0.00057 -0.00471 0.01600 0.01112 2.11865 A31 1.95466 0.00082 -0.00527 0.02100 0.01574 1.97040 A32 1.93998 -0.00067 -0.00535 0.01635 0.01088 1.95085 A33 1.86908 -0.00025 0.00663 -0.02372 -0.01707 1.85200 A34 1.94688 0.00030 -0.00095 0.00206 0.00091 1.94779 A35 1.91421 -0.00024 0.00311 -0.01159 -0.00845 1.90577 A36 1.83330 -0.00005 0.00277 -0.00777 -0.00496 1.82834 A37 1.95450 0.00024 0.00012 -0.00123 -0.00117 1.95333 A38 1.92263 -0.00015 -0.00020 -0.00141 -0.00162 1.92101 A39 1.92082 -0.00008 0.00073 -0.00273 -0.00196 1.91886 A40 1.90302 0.00007 -0.00199 0.00758 0.00565 1.90867 A41 1.89697 -0.00010 -0.00042 0.00324 0.00279 1.89976 A42 1.86342 0.00001 0.00181 -0.00550 -0.00371 1.85971 A43 1.99517 0.00519 0.00354 0.02158 0.01008 2.00525 A44 2.03684 0.00063 0.00257 0.01563 0.00316 2.04000 A45 2.23423 -0.00278 0.00417 0.00140 -0.00972 2.22451 D1 0.50884 0.00040 -0.00390 0.01301 0.00913 0.51798 D2 -2.63117 -0.00034 -0.02864 0.07966 0.05091 -2.58026 D3 2.67693 0.00047 -0.00347 0.00910 0.00566 2.68259 D4 -0.46308 -0.00027 -0.02821 0.07575 0.04744 -0.41564 D5 -1.61045 0.00061 -0.00289 0.00895 0.00610 -1.60435 D6 1.53272 -0.00013 -0.02763 0.07559 0.04788 1.58060 D7 -0.93167 -0.00017 0.00202 -0.00468 -0.00274 -0.93441 D8 1.18936 -0.00002 -0.00057 0.00316 0.00253 1.19189 D9 -3.04374 -0.00015 0.00197 -0.00608 -0.00415 -3.04789 D10 -3.05992 -0.00011 0.00485 -0.01440 -0.00958 -3.06951 D11 -0.93890 0.00003 0.00226 -0.00657 -0.00432 -0.94321 D12 1.11119 -0.00009 0.00481 -0.01580 -0.01099 1.10019 D13 1.15308 0.00004 0.00159 -0.00072 0.00081 1.15389 D14 -3.00908 0.00019 -0.00101 0.00711 0.00608 -3.00300 D15 -0.95900 0.00006 0.00154 -0.00212 -0.00059 -0.95959 D16 3.09735 -0.00042 -0.01395 0.04173 0.02797 3.12532 D17 -0.05821 -0.00052 -0.00175 0.00500 0.00336 -0.05485 D18 -0.04572 0.00027 0.00914 -0.02069 -0.01165 -0.05737 D19 3.08190 0.00017 0.02134 -0.05742 -0.03626 3.04564 D20 3.12184 -0.00028 -0.00500 0.01014 0.00504 3.12689 D21 0.01245 -0.00034 0.02225 -0.09325 -0.07105 -0.05860 D22 -0.00602 -0.00018 -0.01700 0.04623 0.02921 0.02319 D23 -3.11541 -0.00024 0.01026 -0.05716 -0.04688 3.12090 D24 3.10342 0.00006 -0.00090 -0.00861 -0.00960 3.09382 D25 0.03057 0.00008 0.00957 -0.03112 -0.02161 0.00895 D26 -0.05259 -0.00004 0.01168 -0.04645 -0.03485 -0.08744 D27 -3.12543 -0.00002 0.02214 -0.06896 -0.04687 3.11088 D28 -0.01155 -0.00034 -0.02323 0.04292 0.01975 0.00820 D29 -3.11416 -0.00009 0.02540 -0.09249 -0.06726 3.10176 D30 3.09648 -0.00026 -0.05142 0.15051 0.09918 -3.08753 D31 -0.00614 -0.00000 -0.00279 0.01510 0.01216 0.00603 D32 0.08925 0.00098 0.06583 -0.12464 -0.05880 0.03045 D33 -2.99656 -0.00132 -0.04238 0.02031 -0.02214 -3.01870 D34 -3.09183 0.00073 0.01670 0.01263 0.02920 -3.06263 D35 0.10554 -0.00157 -0.09151 0.15758 0.06586 0.17140 D36 -0.14592 -0.00106 -0.06913 0.11975 0.05053 -0.09538 D37 -2.44033 -0.00143 -0.07160 0.15274 0.08111 -2.35923 D38 1.86372 -0.00014 -0.08135 0.18546 0.10417 1.96789 D39 2.94220 0.00116 0.03490 -0.01879 0.01588 2.95807 D40 0.64778 0.00078 0.03242 0.01420 0.04645 0.69423 D41 -1.33135 0.00207 0.02268 0.04692 0.06951 -1.26184 D42 0.12469 0.00059 0.02866 -0.03104 -0.00235 0.12234 D43 -3.08514 0.00056 0.01869 -0.00986 0.00890 -3.07624 D44 2.41442 -0.00027 0.03187 -0.07268 -0.04094 2.37348 D45 -0.79541 -0.00029 0.02189 -0.05150 -0.02969 -0.82510 D46 -1.90385 -0.00088 0.03707 -0.08108 -0.04423 -1.94808 D47 1.16951 -0.00090 0.02710 -0.05989 -0.03299 1.13652 D48 0.54216 0.00681 0.14442 -0.04999 0.09365 0.63581 D49 -2.41868 -0.00895 0.00357 -0.25359 -0.24913 -2.66781 D50 -1.80578 0.00762 0.14666 -0.03330 0.11242 -1.69336 D51 1.51656 -0.00814 0.00581 -0.23690 -0.23035 1.28621 D52 2.52782 0.00718 0.14980 -0.06217 0.08685 2.61468 D53 -0.43302 -0.00858 0.00895 -0.26577 -0.25592 -0.68894 D54 -0.45111 0.00018 -0.00999 0.03288 0.02298 -0.42813 D55 -2.64186 -0.00033 -0.00076 0.00149 0.00065 -2.64121 D56 1.64801 0.00021 -0.00501 0.01569 0.01069 1.65870 D57 2.76133 0.00014 0.00052 0.01045 0.01104 2.77236 D58 0.57058 -0.00038 0.00975 -0.02095 -0.01129 0.55929 D59 -1.42274 0.00016 0.00550 -0.00674 -0.00125 -1.42399 D60 0.89664 0.00011 0.00307 -0.01098 -0.00798 0.88867 D61 -1.23562 0.00009 0.00462 -0.01364 -0.00907 -1.24470 D62 3.02245 0.00010 0.00378 -0.01300 -0.00929 3.01316 D63 3.08360 0.00010 -0.00868 0.02845 0.01977 3.10337 D64 0.95133 0.00008 -0.00713 0.02579 0.01867 0.97000 D65 -1.07378 0.00008 -0.00797 0.02643 0.01845 -1.05532 D66 -1.17597 0.00006 -0.00392 0.01303 0.00910 -1.16687 D67 2.97494 0.00005 -0.00237 0.01037 0.00800 2.98295 D68 0.94984 0.00005 -0.00322 0.01101 0.00778 0.95762 Item Value Threshold Converged? Maximum Force 0.008950 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.312838 0.001800 NO RMS Displacement 0.049137 0.001200 NO Predicted change in Energy=-4.445769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060989 0.055738 -0.076355 2 6 0 -0.142033 0.002300 1.433424 3 6 0 1.188419 -0.021105 2.189939 4 6 0 1.136618 -0.050431 3.593020 5 6 0 2.291635 -0.091739 4.418354 6 6 0 3.517700 -0.094314 3.837205 7 6 0 3.654066 -0.016172 2.369581 8 6 0 2.411323 -0.059469 1.530751 9 6 0 2.479802 -0.068251 0.037254 10 6 0 1.200871 -0.623787 -0.618185 11 1 0 1.147005 -1.706044 -0.450224 12 1 0 1.267024 -0.479235 -1.700696 13 1 0 3.374659 -0.583547 -0.325092 14 1 0 2.617546 0.984871 -0.269764 15 7 0 4.697801 -1.044049 1.884777 16 8 0 4.700758 -2.096985 2.493915 17 8 0 5.287065 -0.784818 0.850641 18 1 0 4.105829 0.935460 2.161174 19 1 0 4.427426 -0.237762 4.413412 20 1 0 2.186709 -0.075544 5.496963 21 1 0 0.142440 0.003194 4.033613 22 8 0 -1.178133 -0.065705 2.057204 23 1 0 -0.969771 -0.391752 -0.490932 24 1 0 -0.081458 1.119074 -0.365188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512897 0.000000 3 C 2.589018 1.530675 0.000000 4 C 3.861327 2.510295 1.404343 0.000000 5 C 5.075332 3.852453 2.487551 1.420193 0.000000 6 C 5.305231 4.379628 2.853839 2.393972 1.356826 7 C 4.448529 3.909873 2.472188 2.799200 2.461585 8 C 2.950998 2.555957 1.389783 2.424440 2.890263 9 C 2.546350 2.971244 2.510766 3.801043 4.385202 10 C 1.532196 2.530707 2.872097 4.250542 5.180692 11 H 2.168618 2.850998 3.132282 4.369094 5.255398 12 H 2.165248 3.469875 3.918304 5.312656 6.216330 13 H 3.503460 3.975264 3.379551 4.543637 4.890307 14 H 2.841697 3.388447 3.017371 4.264516 4.821178 15 N 5.263237 4.972179 3.668147 4.072763 3.621539 16 O 5.823637 5.383704 4.091235 4.254352 3.678090 17 O 5.492499 5.516730 4.379027 5.028536 4.709728 18 H 4.810698 4.409619 3.070363 3.440694 3.072670 19 H 6.355315 5.460579 3.934710 3.396698 2.140783 20 H 6.010928 4.684170 3.454846 2.174471 1.083822 21 H 4.115335 2.615704 2.119858 1.088755 2.185424 22 O 2.411397 1.211292 2.370691 2.777956 4.197023 23 H 1.094535 2.131567 3.461536 4.607824 5.901514 24 H 1.102055 2.117984 3.072664 4.303354 5.475391 6 7 8 9 10 6 C 0.000000 7 C 1.476015 0.000000 8 C 2.558322 1.499974 0.000000 9 C 3.939230 2.611773 1.495092 0.000000 10 C 5.049607 3.913325 2.530133 1.540742 0.000000 11 H 5.157510 4.134287 2.869490 2.167106 1.096537 12 H 5.990163 4.741261 3.453676 2.158752 1.094122 13 H 4.193391 2.767896 2.155650 1.094347 2.193827 14 H 4.340750 3.007093 2.091657 1.105577 2.171669 15 N 2.471156 1.543033 2.514501 3.047137 4.320875 16 O 2.686028 2.332554 3.212580 3.883760 4.909653 17 O 3.539352 2.358958 3.042790 3.009285 4.345155 18 H 2.053147 1.073838 2.063654 2.856997 4.312176 19 H 1.086368 2.196459 3.522243 4.792988 5.989712 20 H 2.127602 3.455023 3.972600 5.467575 6.218319 21 H 3.382375 3.885987 3.378769 4.630254 4.811716 22 O 5.021959 4.842539 3.627863 4.178600 3.623372 23 H 6.241685 5.450089 3.953406 3.504738 2.186714 24 H 5.664481 4.766748 3.346267 2.851622 2.178517 11 12 13 14 15 11 H 0.000000 12 H 1.755889 0.000000 13 H 2.497618 2.518986 0.000000 14 H 3.071820 2.452566 1.742475 0.000000 15 N 4.301002 4.994484 2.616542 3.617462 0.000000 16 O 4.631410 5.657068 3.463501 4.634171 1.216442 17 O 4.436328 4.771104 2.253920 3.393147 1.218142 18 H 4.748850 4.997420 3.003916 2.850769 2.084535 19 H 6.047477 6.886855 4.866345 5.167460 2.667807 20 H 6.253683 7.267399 5.963692 5.879221 4.504606 21 H 4.902596 5.863423 5.458005 5.060523 5.144466 22 O 3.792648 4.502402 5.164437 4.574458 5.959320 23 H 2.491939 2.544491 4.351823 3.848747 6.179876 24 H 3.081824 2.481245 3.852956 2.704022 5.708131 16 17 18 19 20 16 O 0.000000 17 O 2.183091 0.000000 18 H 3.108116 2.464178 0.000000 19 H 2.686241 3.705616 2.559776 0.000000 20 H 4.407377 5.630594 3.979026 2.494236 0.000000 21 H 5.249732 6.100774 4.481473 4.308528 2.515279 22 O 6.235237 6.616019 5.378977 6.083060 4.811881 23 H 6.631142 6.411110 5.878510 7.294248 6.776301 24 H 6.433280 5.824439 4.893831 6.708655 6.398164 21 22 23 24 21 H 0.000000 22 O 2.377994 0.000000 23 H 4.675950 2.577348 0.000000 24 H 4.543651 2.911079 1.757131 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 -2.757368 -1.195382 -0.065965 2 6 0 -2.433922 0.274236 0.090434 3 6 0 -0.970406 0.677643 -0.105397 4 6 0 -0.651070 2.039851 0.015404 5 6 0 0.666821 2.550353 -0.124229 6 6 0 1.681115 1.691689 -0.397870 7 6 0 1.416767 0.251896 -0.586915 8 6 0 0.026988 -0.259306 -0.347945 9 6 0 -0.293206 -1.716802 -0.440027 10 6 0 -1.579546 -2.096990 0.318043 11 1 0 -1.396392 -2.037307 1.397527 12 1 0 -1.822548 -3.141339 0.100357 13 1 0 0.553616 -2.338634 -0.133737 14 1 0 -0.427580 -1.934052 -1.515688 15 7 0 2.463631 -0.578826 0.184399 16 8 0 2.809830 -0.104485 1.249706 17 8 0 2.709714 -1.691496 -0.246041 18 1 0 1.624034 0.042555 -1.619554 19 1 0 2.719556 2.010754 -0.403626 20 1 0 0.843650 3.617500 -0.056410 21 1 0 -1.490552 2.712065 0.185071 22 8 0 -3.244331 1.120293 0.398095 23 1 0 -3.648867 -1.421828 0.527296 24 1 0 -3.039081 -1.355545 -1.119299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1327765 0.5864317 0.4177609 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 885.6062399621 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 4.97D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999799 0.010035 -0.002527 0.017199 Ang= 2.30 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999972 0.000067 0.000983 0.007426 Ang= 0.86 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) = -667.096940821 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001224785 0.002859905 -0.000612770 2 6 0.000473110 -0.007469341 -0.003079394 3 6 -0.001314477 -0.000912657 -0.003524090 4 6 0.001280189 0.007580673 0.002050708 5 6 -0.004603254 0.007058639 0.003329978 6 6 -0.001069549 -0.012702054 0.002280296 7 6 -0.001895219 -0.008670680 0.003999423 8 6 -0.004442172 -0.003683029 -0.003494672 9 6 -0.001465562 0.002515744 -0.001062388 10 6 0.000857858 0.000150716 0.000655874 11 1 0.000253539 0.000113462 0.000425787 12 1 0.000508909 0.000105624 0.000635230 13 1 0.000193089 0.000306038 0.001521435 14 1 0.000613760 0.000177647 -0.000701796 15 7 -0.010008526 -0.010346519 -0.016421419 16 8 0.005387745 -0.002042106 0.008196465 17 8 0.004936807 0.005050878 0.004059345 18 1 0.009673265 0.018870087 -0.005571344 19 1 0.000191099 0.005094235 0.000910912 20 1 -0.000812479 -0.003146294 0.000871855 21 1 -0.000048188 -0.003564847 0.001109411 22 8 0.001720416 0.002534220 0.002943540 23 1 -0.000060599 0.000412399 0.001821614 24 1 0.000855024 -0.000292737 -0.000343999 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870087 RMS 0.004941116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021873192 RMS 0.002720954 Search for a local minimum. Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 5 DE= 1.15D-03 DEPred=-4.45D-03 R=-2.59D-01 Trust test=-2.59D-01 RLast= 7.85D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57225. Iteration 1 RMS(Cart)= 0.04266425 RMS(Int)= 0.00236430 Iteration 2 RMS(Cart)= 0.00253663 RMS(Int)= 0.00029778 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00029774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85896 -0.00107 -0.00134 0.00000 -0.00139 2.85757 R2 2.89543 0.00092 0.00394 0.00000 0.00395 2.89938 R3 2.06837 -0.00081 -0.00148 0.00000 -0.00148 2.06690 R4 2.08258 -0.00021 -0.00152 0.00000 -0.00152 2.08106 R5 2.89256 -0.00339 -0.01784 0.00000 -0.01786 2.87469 R6 2.28901 -0.00010 0.00224 0.00000 0.00224 2.29125 R7 2.65382 0.00323 0.01351 0.00000 0.01347 2.66729 R8 2.62631 0.00007 -0.00944 0.00000 -0.00928 2.61703 R9 2.68377 -0.00219 -0.00939 0.00000 -0.00956 2.67421 R10 2.05745 0.00032 0.00030 0.00000 0.00030 2.05775 R11 2.56403 0.00415 0.00835 0.00000 0.00822 2.57225 R12 2.04813 0.00090 0.00186 0.00000 0.00186 2.04999 R13 2.78926 0.00774 0.01287 0.00000 0.01289 2.80216 R14 2.05294 -0.00003 0.00081 0.00000 0.00081 2.05375 R15 2.83454 0.00469 0.01576 0.00000 0.01594 2.85048 R16 2.91591 0.00641 -0.01237 0.00000 -0.01237 2.90354 R17 2.02926 0.02187 0.06653 0.00000 0.06653 2.09579 R18 2.82531 -0.00114 0.00063 0.00000 0.00068 2.82600 R19 2.91158 -0.00068 0.00213 0.00000 0.00213 2.91371 R20 2.06802 -0.00049 0.00021 0.00000 0.00021 2.06823 R21 2.08924 0.00044 -0.00261 0.00000 -0.00261 2.08662 R22 2.07215 -0.00006 -0.00069 0.00000 -0.00069 2.07146 R23 2.06759 -0.00058 -0.00161 0.00000 -0.00161 2.06598 R24 2.29874 0.00589 0.00949 0.00000 0.00949 2.30823 R25 2.30196 0.00002 0.00286 0.00000 0.00286 2.30482 A1 1.96206 -0.00119 0.00001 0.00000 -0.00000 1.96205 A2 1.89555 -0.00109 -0.00882 0.00000 -0.00877 1.88677 A3 1.86987 0.00123 -0.00107 0.00000 -0.00111 1.86876 A4 1.94823 0.00180 0.00684 0.00000 0.00682 1.95505 A5 1.92893 -0.00076 -0.00155 0.00000 -0.00152 1.92741 A6 1.85437 0.00005 0.00439 0.00000 0.00440 1.85877 A7 2.03442 0.00061 0.00205 0.00000 0.00218 2.03660 A8 2.16725 0.00358 0.00632 0.00000 0.00659 2.17384 A9 2.08071 -0.00411 -0.00824 0.00000 -0.00797 2.07274 A10 2.05110 -0.00254 -0.00083 0.00000 -0.00082 2.05028 A11 2.13037 0.00047 0.00032 0.00000 0.00033 2.13070 A12 2.10106 0.00209 0.00088 0.00000 0.00106 2.10213 A13 2.15463 0.00115 0.00318 0.00000 0.00348 2.15811 A14 2.02302 0.00059 0.00146 0.00000 0.00206 2.02508 A15 2.10469 -0.00165 -0.00554 0.00000 -0.00495 2.09975 A16 2.07836 -0.00157 -0.00438 0.00000 -0.00372 2.07464 A17 2.09345 0.00009 0.00025 0.00000 0.00137 2.09482 A18 2.11036 0.00155 0.00134 0.00000 0.00245 2.11282 A19 2.10513 0.00160 -0.00113 0.00000 0.00019 2.10531 A20 2.12913 -0.00115 -0.00480 0.00000 -0.00332 2.12581 A21 2.04542 -0.00023 0.00486 0.00000 0.00636 2.05179 A22 2.06915 -0.00269 -0.01062 0.00000 -0.01029 2.05885 A23 1.91732 0.00077 0.01860 0.00000 0.01855 1.93587 A24 1.85330 0.00131 -0.00630 0.00000 -0.00602 1.84728 A25 1.94495 0.00132 0.00725 0.00000 0.00710 1.95205 A26 1.83962 0.00025 -0.02430 0.00000 -0.02416 1.81546 A27 1.81810 -0.00081 0.01414 0.00000 0.01412 1.83222 A28 2.05215 -0.00061 0.00151 0.00000 0.00183 2.05398 A29 2.11095 0.00006 0.00809 0.00000 0.00803 2.11899 A30 2.11865 0.00053 -0.01059 0.00000 -0.01077 2.10788 A31 1.97040 -0.00095 -0.01373 0.00000 -0.01364 1.95676 A32 1.95085 -0.00100 -0.01103 0.00000 -0.01097 1.93988 A33 1.85200 0.00090 0.01572 0.00000 0.01570 1.86770 A34 1.94779 0.00124 -0.00137 0.00000 -0.00121 1.94658 A35 1.90577 0.00025 0.00763 0.00000 0.00757 1.91334 A36 1.82834 -0.00038 0.00533 0.00000 0.00530 1.83364 A37 1.95333 0.00049 0.00078 0.00000 0.00080 1.95413 A38 1.92101 -0.00017 0.00075 0.00000 0.00078 1.92179 A39 1.91886 0.00027 0.00178 0.00000 0.00173 1.92059 A40 1.90867 -0.00024 -0.00502 0.00000 -0.00507 1.90360 A41 1.89976 -0.00061 -0.00198 0.00000 -0.00194 1.89782 A42 1.85971 0.00024 0.00375 0.00000 0.00376 1.86348 A43 2.00525 0.00163 -0.00260 0.00000 -0.00199 2.00326 A44 2.04000 -0.00162 0.00049 0.00000 0.00110 2.04111 A45 2.22451 0.00178 0.00930 0.00000 0.00992 2.23443 D1 0.51798 0.00046 -0.00873 0.00000 -0.00874 0.50924 D2 -2.58026 -0.00159 -0.05484 0.00000 -0.05476 -2.63502 D3 2.68259 0.00115 -0.00635 0.00000 -0.00637 2.67623 D4 -0.41564 -0.00089 -0.05246 0.00000 -0.05239 -0.46803 D5 -1.60435 0.00131 -0.00608 0.00000 -0.00610 -1.61045 D6 1.58060 -0.00074 -0.05219 0.00000 -0.05212 1.52848 D7 -0.93441 -0.00055 0.00338 0.00000 0.00345 -0.93096 D8 1.19189 -0.00065 -0.00196 0.00000 -0.00191 1.18998 D9 -3.04789 -0.00029 0.00414 0.00000 0.00419 -3.04370 D10 -3.06951 0.00041 0.00984 0.00000 0.00987 -3.05963 D11 -0.94321 0.00032 0.00450 0.00000 0.00451 -0.93870 D12 1.10019 0.00068 0.01060 0.00000 0.01061 1.11080 D13 1.15389 -0.00030 0.00096 0.00000 0.00100 1.15489 D14 -3.00300 -0.00040 -0.00438 0.00000 -0.00437 -3.00736 D15 -0.95959 -0.00004 0.00172 0.00000 0.00173 -0.95786 D16 3.12532 -0.00144 -0.02852 0.00000 -0.02863 3.09669 D17 -0.05485 -0.00098 -0.00349 0.00000 -0.00356 -0.05841 D18 -0.05737 0.00070 0.01488 0.00000 0.01497 -0.04240 D19 3.04564 0.00115 0.03991 0.00000 0.04004 3.08569 D20 3.12689 -0.00045 -0.00738 0.00000 -0.00727 3.11961 D21 -0.05860 0.00186 0.06062 0.00000 0.06055 0.00195 D22 0.02319 -0.00086 -0.03197 0.00000 -0.03190 -0.00871 D23 3.12090 0.00145 0.03603 0.00000 0.03592 -3.12636 D24 3.09382 0.00033 0.00469 0.00000 0.00477 3.09859 D25 0.00895 0.00075 0.02095 0.00000 0.02094 0.02989 D26 -0.08744 0.00069 0.03043 0.00000 0.03053 -0.05690 D27 3.11088 0.00111 0.04669 0.00000 0.04670 -3.12560 D28 0.00820 -0.00007 -0.03215 0.00000 -0.03222 -0.02402 D29 3.10176 0.00185 0.06129 0.00000 0.06122 -3.12021 D30 -3.08753 -0.00254 -0.10290 0.00000 -0.10299 3.09267 D31 0.00603 -0.00062 -0.00946 0.00000 -0.00956 -0.00353 D32 0.03045 0.00112 0.09273 0.00000 0.09270 0.12315 D33 -3.01870 -0.00165 -0.02536 0.00000 -0.02564 -3.04435 D34 -3.06263 -0.00077 -0.00172 0.00000 -0.00170 -3.06433 D35 0.17140 -0.00355 -0.11981 0.00000 -0.12004 0.05136 D36 -0.09538 -0.00105 -0.09095 0.00000 -0.09092 -0.18630 D37 -2.35923 -0.00130 -0.11067 0.00000 -0.11060 -2.46983 D38 1.96789 -0.00138 -0.13262 0.00000 -0.13255 1.83534 D39 2.95807 0.00153 0.02223 0.00000 0.02205 2.98012 D40 0.69423 0.00129 0.00252 0.00000 0.00236 0.69659 D41 -1.26184 0.00121 -0.01943 0.00000 -0.01959 -1.28143 D42 0.12234 -0.00004 0.02707 0.00000 0.02703 0.14937 D43 -3.07624 -0.00047 0.01168 0.00000 0.01162 -3.06462 D44 2.37348 -0.00009 0.05203 0.00000 0.05203 2.42552 D45 -0.82510 -0.00052 0.03664 0.00000 0.03662 -0.78848 D46 -1.94808 -0.00029 0.05858 0.00000 0.05867 -1.88941 D47 1.13652 -0.00072 0.04320 0.00000 0.04326 1.17978 D48 0.63581 -0.00664 0.07602 0.00000 0.07606 0.71187 D49 -2.66781 0.00428 0.14577 0.00000 0.14577 -2.52205 D50 -1.69336 -0.00476 0.06729 0.00000 0.06734 -1.62602 D51 1.28621 0.00616 0.13703 0.00000 0.13705 1.42326 D52 2.61468 -0.00521 0.08474 0.00000 0.08471 2.69938 D53 -0.68894 0.00571 0.15448 0.00000 0.15441 -0.53453 D54 -0.42813 -0.00040 -0.02211 0.00000 -0.02214 -0.45027 D55 -2.64121 -0.00048 -0.00105 0.00000 -0.00095 -2.64216 D56 1.65870 -0.00005 -0.01061 0.00000 -0.01057 1.64813 D57 2.77236 0.00008 -0.00585 0.00000 -0.00591 2.76645 D58 0.55929 -0.00001 0.01521 0.00000 0.01527 0.57456 D59 -1.42399 0.00042 0.00565 0.00000 0.00565 -1.41834 D60 0.88867 0.00047 0.00732 0.00000 0.00740 0.89607 D61 -1.24470 0.00052 0.00934 0.00000 0.00940 -1.23530 D62 3.01316 0.00070 0.00871 0.00000 0.00877 3.02194 D63 3.10337 -0.00063 -0.01910 0.00000 -0.01908 3.08429 D64 0.97000 -0.00058 -0.01708 0.00000 -0.01708 0.95292 D65 -1.05532 -0.00039 -0.01772 0.00000 -0.01771 -1.07303 D66 -1.16687 -0.00023 -0.00873 0.00000 -0.00871 -1.17558 D67 2.98295 -0.00018 -0.00671 0.00000 -0.00671 2.97624 D68 0.95762 0.00000 -0.00734 0.00000 -0.00734 0.95029 Item Value Threshold Converged? Maximum Force 0.021873 0.000450 NO RMS Force 0.002721 0.000300 NO Maximum Displacement 0.231442 0.001800 NO RMS Displacement 0.042371 0.001200 NO Predicted change in Energy=-1.414270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064681 0.046736 -0.073839 2 6 0 -0.140446 0.004312 1.435827 3 6 0 1.182740 -0.024566 2.185800 4 6 0 1.132248 -0.008079 3.596270 5 6 0 2.279978 -0.057151 4.422654 6 6 0 3.506132 -0.152758 3.839383 7 6 0 3.652686 -0.048359 2.367503 8 6 0 2.400011 -0.081399 1.527856 9 6 0 2.479592 -0.079504 0.034523 10 6 0 1.197471 -0.636864 -0.615771 11 1 0 1.146563 -1.717390 -0.438403 12 1 0 1.263590 -0.497652 -1.698126 13 1 0 3.370524 -0.611067 -0.314073 14 1 0 2.629431 0.968387 -0.279668 15 7 0 4.713474 -1.032445 1.850693 16 8 0 4.688206 -2.134874 2.376038 17 8 0 5.400828 -0.662344 0.913605 18 1 0 4.077850 0.957934 2.176221 19 1 0 4.411143 -0.283246 4.426798 20 1 0 2.171886 -0.061174 5.502056 21 1 0 0.137640 0.022471 4.038479 22 8 0 -1.172226 -0.005183 2.072571 23 1 0 -0.978196 -0.403420 -0.472773 24 1 0 -0.084130 1.107561 -0.368832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512160 0.000000 3 C 2.582074 1.521222 0.000000 4 C 3.860743 2.507473 1.411470 0.000000 5 C 5.072146 3.844915 2.491688 1.415134 0.000000 6 C 5.301302 4.370273 2.854631 2.390681 1.361175 7 C 4.448371 3.906232 2.476735 2.804299 2.471447 8 C 2.942202 2.543569 1.384871 2.427124 2.897387 9 C 2.549707 2.972419 2.512535 3.808736 4.392725 10 C 1.534284 2.531834 2.867739 4.259215 5.185906 11 H 2.170751 2.851909 3.123043 4.381841 5.260313 12 H 2.167711 3.470583 3.913467 5.318605 6.220212 13 H 3.505860 3.970863 3.373388 4.545795 4.892105 14 H 2.854829 3.397732 3.026120 4.268247 4.825523 15 N 5.263005 4.980715 3.687032 4.113580 3.672613 16 O 5.775054 5.364326 4.096081 4.319381 3.782212 17 O 5.599074 5.605611 4.451686 5.083849 4.734911 18 H 4.801418 4.387665 3.057296 3.409734 3.051098 19 H 6.355913 5.453950 3.938474 3.393619 2.143129 20 H 6.008701 4.678183 3.460825 2.171564 1.084809 21 H 4.117363 2.617529 2.127643 1.088912 2.177968 22 O 2.415869 1.212478 2.357766 2.762656 4.176519 23 H 1.093754 2.123870 3.446909 4.600802 5.890739 24 H 1.101250 2.115921 3.068031 4.294911 5.468446 6 7 8 9 10 6 C 0.000000 7 C 1.482838 0.000000 8 C 2.563542 1.508407 0.000000 9 C 3.941586 2.611496 1.495453 0.000000 10 C 5.041098 3.908240 2.519878 1.541871 0.000000 11 H 5.129823 4.115753 2.848468 2.164092 1.096169 12 H 5.984308 4.736980 3.445531 2.157680 1.093272 13 H 4.180864 2.754469 2.148289 1.094458 2.194048 14 H 4.357998 3.014686 2.102814 1.104194 2.177225 15 N 2.487250 1.536486 2.522067 3.032622 4.313027 16 O 2.732665 2.329360 3.189358 3.819059 4.835306 17 O 3.522744 2.355164 3.117644 3.105818 4.473014 18 H 2.080049 1.109044 2.077434 2.866632 4.316849 19 H 1.086798 2.207063 3.534015 4.802549 5.990012 20 H 2.133795 3.466751 3.980793 5.476216 6.221633 21 H 3.378917 3.892650 3.381174 4.639698 4.818714 22 O 5.003043 4.834111 3.614333 4.182695 3.638910 23 H 6.226292 5.444107 3.939353 3.509782 2.192823 24 H 5.673399 4.773623 3.343952 2.853856 2.178647 11 12 13 14 15 11 H 0.000000 12 H 1.757372 0.000000 13 H 2.487049 2.523418 0.000000 14 H 3.072050 2.454958 1.745015 0.000000 15 N 4.293246 4.978134 2.582108 3.589568 0.000000 16 O 4.542973 5.568420 3.360799 4.574009 1.221465 17 O 4.586918 4.895406 2.373174 3.429843 1.219657 18 H 4.752479 5.004933 3.027150 2.851213 2.114615 19 H 6.031951 6.889685 4.864793 5.185740 2.699819 20 H 6.251671 7.270360 5.963763 5.890473 4.553624 21 H 4.907903 5.869150 5.458719 5.074463 5.180494 22 O 3.822751 4.515958 5.167180 4.575310 5.978793 23 H 2.498460 2.556555 4.356567 3.864469 6.179748 24 H 3.082174 2.481951 3.858927 2.718591 5.702887 16 17 18 19 20 16 O 0.000000 17 O 2.194285 0.000000 18 H 3.158785 2.443312 0.000000 19 H 2.776852 3.669566 2.591661 0.000000 20 H 4.517088 5.642815 3.966416 2.493947 0.000000 21 H 5.303348 6.159136 4.457393 4.301987 2.507432 22 O 6.242783 6.706721 5.338692 6.065783 4.790365 23 H 6.574327 6.533073 5.868054 7.284588 6.763042 24 H 6.389279 5.904403 4.880754 6.718623 6.397100 21 22 23 24 21 H 0.000000 22 O 2.362479 0.000000 23 H 4.666676 2.583605 0.000000 24 H 4.544336 2.895272 1.758756 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 -2.734003 -1.249920 -0.059893 2 6 0 -2.441180 0.225867 0.091554 3 6 0 -0.994192 0.657725 -0.092406 4 6 0 -0.711107 2.038046 -0.009810 5 6 0 0.589913 2.580567 -0.134793 6 6 0 1.640021 1.734186 -0.318394 7 6 0 1.412864 0.286010 -0.541988 8 6 0 0.022904 -0.254954 -0.316911 9 6 0 -0.255263 -1.720072 -0.428417 10 6 0 -1.536107 -2.126873 0.327439 11 1 0 -1.352337 -2.058900 1.405954 12 1 0 -1.753943 -3.175942 0.110082 13 1 0 0.606993 -2.311416 -0.104898 14 1 0 -0.371186 -1.946014 -1.503013 15 7 0 2.477272 -0.554171 0.180454 16 8 0 2.771855 -0.156839 1.297291 17 8 0 2.846711 -1.574948 -0.375506 18 1 0 1.596444 0.114002 -1.622123 19 1 0 2.666864 2.089941 -0.331164 20 1 0 0.743129 3.650458 -0.041682 21 1 0 -1.561960 2.689612 0.183168 22 8 0 -3.274393 1.069966 0.343258 23 1 0 -3.622003 -1.482986 0.534610 24 1 0 -3.009395 -1.418494 -1.112743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1319579 0.5808573 0.4154235 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 883.8304463575 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 4.84D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999966 0.004735 -0.001146 0.006611 Ang= 0.94 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999929 -0.005344 0.001378 -0.010598 Ang= -1.37 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) = -667.099380375 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 -0.000245011 0.000573734 0.000036234 2 6 -0.002302919 -0.002127147 -0.001279224 3 6 0.000241631 0.000739266 0.003163092 4 6 -0.000956817 0.000422395 -0.002481053 5 6 -0.000082505 0.000446257 0.001669680 6 6 -0.000213551 -0.002538570 0.000640588 7 6 -0.001014049 0.006369299 0.000542528 8 6 0.002937892 -0.000679455 -0.001744375 9 6 -0.001697027 -0.000951435 0.000061717 10 6 0.000489284 0.000532862 0.000356407 11 1 -0.000067689 -0.000052882 0.000033406 12 1 0.000137111 -0.000101691 0.000049230 13 1 0.000144409 0.000445553 0.000222765 14 1 0.000221494 0.000412097 -0.000059971 15 7 -0.002985995 -0.006466641 -0.008059273 16 8 0.002955668 0.002117981 0.002322066 17 8 0.000273709 0.000826267 0.003700104 18 1 0.001065086 -0.001460523 0.000134580 19 1 0.000066975 0.001314066 -0.000092298 20 1 -0.000286165 -0.000564697 0.000116222 21 1 0.000001240 0.000037438 0.000286644 22 8 0.001044982 0.000389119 0.000324598 23 1 -0.000053060 0.000281343 0.000296227 24 1 0.000325304 0.000035362 -0.000239894 ------------------------------------------------------------------- Cartesian Forces: Max 0.008059273 RMS 0.001880307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003125420 RMS 0.000765418 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 5 8 ITU= 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00379 0.00461 0.00674 0.00750 Eigenvalues --- 0.01149 0.01322 0.01510 0.01689 0.01998 Eigenvalues --- 0.02651 0.02838 0.03299 0.03447 0.03534 Eigenvalues --- 0.04312 0.05030 0.05619 0.05929 0.06018 Eigenvalues --- 0.06569 0.07153 0.08076 0.08250 0.09429 Eigenvalues --- 0.09479 0.10715 0.12277 0.15490 0.15954 Eigenvalues --- 0.16055 0.17586 0.19071 0.19834 0.21045 Eigenvalues --- 0.21644 0.22285 0.22848 0.24250 0.24832 Eigenvalues --- 0.24973 0.25131 0.25909 0.28634 0.28679 Eigenvalues --- 0.29166 0.29705 0.30337 0.30856 0.31385 Eigenvalues --- 0.31882 0.31906 0.31975 0.32006 0.32069 Eigenvalues --- 0.32161 0.33274 0.33396 0.34637 0.38128 Eigenvalues --- 0.45136 0.50302 0.50705 0.55004 0.78977 Eigenvalues --- 0.97573 RFO step: Lambda=-1.81962232D-03 EMin= 2.02997248D-03 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.04240169 RMS(Int)= 0.00302307 Iteration 2 RMS(Cart)= 0.00294728 RMS(Int)= 0.00047995 Iteration 3 RMS(Cart)= 0.00001409 RMS(Int)= 0.00047986 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85757 -0.00028 -0.00000 -0.00005 -0.00008 2.85749 R2 2.89938 0.00020 0.00000 -0.00101 -0.00103 2.89834 R3 2.06690 -0.00018 -0.00000 -0.00042 -0.00042 2.06647 R4 2.08106 0.00009 -0.00000 0.00076 0.00076 2.08182 R5 2.87469 0.00109 -0.00000 0.01052 0.01051 2.88520 R6 2.29125 -0.00072 0.00000 -0.00060 -0.00060 2.29066 R7 2.66729 -0.00141 0.00000 -0.00584 -0.00621 2.66108 R8 2.61703 0.00166 -0.00000 0.00814 0.00783 2.62486 R9 2.67421 0.00073 -0.00000 0.00540 0.00533 2.67955 R10 2.05775 0.00012 0.00000 0.00009 0.00009 2.05784 R11 2.57225 0.00109 0.00000 0.00208 0.00240 2.57465 R12 2.04999 0.00015 0.00000 -0.00042 -0.00042 2.04957 R13 2.80216 0.00172 0.00000 0.00362 0.00399 2.80614 R14 2.05375 -0.00015 0.00000 -0.00110 -0.00110 2.05265 R15 2.85048 -0.00034 0.00000 -0.00728 -0.00722 2.84326 R16 2.90354 0.00311 -0.00000 0.01538 0.01538 2.91892 R17 2.09579 -0.00094 0.00000 -0.05281 -0.05281 2.04298 R18 2.82600 -0.00049 0.00000 -0.00138 -0.00135 2.82464 R19 2.91371 -0.00045 0.00000 -0.00225 -0.00224 2.91147 R20 2.06823 -0.00017 0.00000 -0.00065 -0.00065 2.06757 R21 2.08662 0.00044 -0.00000 0.00226 0.00226 2.08888 R22 2.07146 0.00006 -0.00000 0.00033 0.00033 2.07179 R23 2.06598 -0.00005 -0.00000 0.00021 0.00021 2.06620 R24 2.30823 -0.00097 0.00000 -0.00640 -0.00640 2.30184 R25 2.30482 -0.00244 0.00000 -0.01330 -0.01330 2.29152 A1 1.96205 -0.00018 0.00000 -0.00424 -0.00436 1.95770 A2 1.88677 -0.00020 -0.00000 0.00185 0.00189 1.88866 A3 1.86876 0.00032 -0.00000 0.00475 0.00478 1.87353 A4 1.95505 0.00034 0.00000 0.00096 0.00100 1.95604 A5 1.92741 -0.00026 -0.00000 -0.00254 -0.00251 1.92490 A6 1.85877 -0.00001 0.00000 -0.00034 -0.00036 1.85841 A7 2.03660 0.00001 0.00000 -0.00138 -0.00156 2.03504 A8 2.17384 0.00093 0.00000 0.00050 0.00043 2.17427 A9 2.07274 -0.00094 -0.00000 0.00082 0.00075 2.07349 A10 2.05028 -0.00079 -0.00000 -0.00095 -0.00084 2.04944 A11 2.13070 -0.00011 0.00000 -0.00115 -0.00106 2.12964 A12 2.10213 0.00091 0.00000 0.00201 0.00179 2.10391 A13 2.15811 0.00010 0.00000 -0.00152 -0.00155 2.15656 A14 2.02508 0.00022 0.00000 0.00307 0.00293 2.02800 A15 2.09975 -0.00032 -0.00000 -0.00099 -0.00113 2.09862 A16 2.07464 -0.00060 -0.00000 -0.00198 -0.00120 2.07344 A17 2.09482 0.00006 -0.00000 0.00141 0.00100 2.09582 A18 2.11282 0.00054 -0.00000 0.00097 0.00056 2.11337 A19 2.10531 0.00037 -0.00000 0.00127 0.00004 2.10535 A20 2.12581 -0.00006 -0.00000 0.00019 -0.00289 2.12292 A21 2.05179 -0.00032 0.00000 -0.00431 -0.00733 2.04445 A22 2.05885 -0.00034 -0.00000 -0.00157 -0.00115 2.05770 A23 1.93587 -0.00016 0.00000 -0.01759 -0.01798 1.91788 A24 1.84728 0.00041 -0.00000 0.01645 0.01613 1.86340 A25 1.95205 0.00016 0.00000 -0.00662 -0.00710 1.94495 A26 1.81546 0.00044 -0.00000 0.02356 0.02334 1.83881 A27 1.83222 -0.00048 0.00000 -0.01022 -0.00997 1.82225 A28 2.05398 -0.00047 0.00000 -0.00013 0.00005 2.05403 A29 2.11899 -0.00061 0.00000 -0.00539 -0.00547 2.11352 A30 2.10788 0.00107 -0.00000 0.00540 0.00529 2.11317 A31 1.95676 0.00058 -0.00000 0.00860 0.00859 1.96535 A32 1.93988 -0.00050 -0.00000 0.00046 0.00041 1.94029 A33 1.86770 -0.00014 0.00000 -0.00739 -0.00740 1.86031 A34 1.94658 0.00027 -0.00000 0.00378 0.00374 1.95032 A35 1.91334 -0.00017 0.00000 -0.00321 -0.00319 1.91015 A36 1.83364 -0.00009 0.00000 -0.00368 -0.00368 1.82996 A37 1.95413 0.00030 0.00000 -0.00154 -0.00158 1.95255 A38 1.92179 -0.00007 0.00000 -0.00150 -0.00150 1.92030 A39 1.92059 -0.00005 0.00000 0.00070 0.00072 1.92131 A40 1.90360 -0.00003 -0.00000 0.00306 0.00308 1.90668 A41 1.89782 -0.00019 -0.00000 0.00006 0.00007 1.89789 A42 1.86348 0.00003 0.00000 -0.00070 -0.00071 1.86277 A43 2.00326 0.00109 -0.00000 0.01350 0.01181 2.01508 A44 2.04111 -0.00094 -0.00000 -0.00032 -0.00201 2.03910 A45 2.23443 0.00030 0.00000 -0.00375 -0.00544 2.22899 D1 0.50924 0.00029 -0.00000 0.02553 0.02552 0.53476 D2 -2.63502 -0.00028 -0.00000 -0.00199 -0.00199 -2.63701 D3 2.67623 0.00046 -0.00000 0.02523 0.02521 2.70143 D4 -0.46803 -0.00011 -0.00000 -0.00229 -0.00230 -0.47033 D5 -1.61045 0.00051 -0.00000 0.02811 0.02811 -1.58233 D6 1.52848 -0.00006 -0.00000 0.00059 0.00061 1.52909 D7 -0.93096 -0.00016 0.00000 -0.01190 -0.01190 -0.94285 D8 1.18998 -0.00005 -0.00000 -0.01009 -0.01010 1.17988 D9 -3.04370 -0.00008 0.00000 -0.01143 -0.01143 -3.05513 D10 -3.05963 -0.00002 0.00000 -0.01192 -0.01190 -3.07154 D11 -0.93870 0.00010 0.00000 -0.01011 -0.01010 -0.94880 D12 1.11080 0.00006 0.00000 -0.01144 -0.01143 1.09937 D13 1.15489 -0.00005 0.00000 -0.01043 -0.01043 1.14445 D14 -3.00736 0.00006 -0.00000 -0.00862 -0.00863 -3.01600 D15 -0.95786 0.00003 0.00000 -0.00996 -0.00996 -0.96782 D16 3.09669 -0.00030 -0.00000 -0.01461 -0.01460 3.08209 D17 -0.05841 -0.00044 -0.00000 -0.02225 -0.02223 -0.08064 D18 -0.04240 0.00024 0.00000 0.01124 0.01124 -0.03115 D19 3.08569 0.00010 0.00000 0.00360 0.00361 3.08930 D20 3.11961 -0.00024 -0.00000 -0.00080 -0.00082 3.11879 D21 0.00195 -0.00008 0.00000 -0.02768 -0.02774 -0.02579 D22 -0.00871 -0.00009 -0.00000 0.00674 0.00672 -0.00199 D23 -3.12636 0.00007 0.00000 -0.02015 -0.02020 3.13662 D24 3.09859 0.00006 0.00000 0.00095 0.00093 3.09952 D25 0.02989 0.00006 0.00000 0.00262 0.00260 0.03249 D26 -0.05690 -0.00010 0.00000 -0.00693 -0.00696 -0.06386 D27 -3.12560 -0.00010 0.00000 -0.00527 -0.00528 -3.13088 D28 -0.02402 0.00012 -0.00000 -0.00966 -0.00969 -0.03370 D29 -3.12021 0.00027 0.00000 -0.01975 -0.01977 -3.13999 D30 3.09267 -0.00005 -0.00000 0.01838 0.01833 3.11099 D31 -0.00353 0.00011 -0.00000 0.00829 0.00824 0.00471 D32 0.12315 0.00004 0.00000 0.01280 0.01279 0.13594 D33 -3.04435 -0.00037 -0.00000 -0.12061 -0.12066 3.11818 D34 -3.06433 -0.00012 -0.00000 0.02301 0.02300 -3.04133 D35 0.05136 -0.00054 -0.00000 -0.11040 -0.11046 -0.05910 D36 -0.18630 -0.00023 -0.00000 -0.01328 -0.01330 -0.19960 D37 -2.46983 0.00002 -0.00000 0.01622 0.01623 -2.45360 D38 1.83534 0.00044 -0.00001 0.02767 0.02791 1.86325 D39 2.98012 0.00017 0.00000 0.11455 0.11428 3.09440 D40 0.69659 0.00042 0.00000 0.14406 0.14381 0.84040 D41 -1.28143 0.00083 -0.00000 0.15550 0.15549 -1.12594 D42 0.14937 0.00016 0.00000 0.00976 0.00988 0.15925 D43 -3.06462 0.00009 0.00000 0.00763 0.00773 -3.05689 D44 2.42552 -0.00024 0.00000 -0.02497 -0.02497 2.40055 D45 -0.78848 -0.00031 0.00000 -0.02710 -0.02712 -0.81560 D46 -1.88941 -0.00049 0.00000 -0.02705 -0.02719 -1.91660 D47 1.17978 -0.00056 0.00000 -0.02918 -0.02934 1.15044 D48 0.71187 -0.00313 0.00000 -0.19885 -0.19857 0.51330 D49 -2.52205 0.00174 0.00001 -0.10008 -0.09980 -2.62185 D50 -1.62602 -0.00265 0.00000 -0.17429 -0.17459 -1.80061 D51 1.42326 0.00222 0.00001 -0.07552 -0.07583 1.34743 D52 2.69938 -0.00297 0.00000 -0.19328 -0.19324 2.50614 D53 -0.53453 0.00189 0.00001 -0.09451 -0.09447 -0.62900 D54 -0.45027 0.00017 -0.00000 0.00950 0.00951 -0.44076 D55 -2.64216 -0.00024 -0.00000 -0.00245 -0.00245 -2.64461 D56 1.64813 0.00020 -0.00000 0.00584 0.00582 1.65395 D57 2.76645 0.00023 -0.00000 0.01147 0.01148 2.77793 D58 0.57456 -0.00018 0.00000 -0.00048 -0.00048 0.57408 D59 -1.41834 0.00026 0.00000 0.00781 0.00779 -1.41054 D60 0.89607 0.00015 0.00000 -0.00263 -0.00266 0.89341 D61 -1.23530 0.00006 0.00000 -0.00183 -0.00185 -1.23715 D62 3.02194 0.00015 0.00000 -0.00271 -0.00273 3.01920 D63 3.08429 0.00014 -0.00000 0.00757 0.00757 3.09186 D64 0.95292 0.00005 -0.00000 0.00836 0.00838 0.96130 D65 -1.07303 0.00013 -0.00000 0.00749 0.00750 -1.06553 D66 -1.17558 0.00008 -0.00000 0.00331 0.00330 -1.17228 D67 2.97624 -0.00002 -0.00000 0.00411 0.00411 2.98035 D68 0.95029 0.00007 -0.00000 0.00323 0.00323 0.95351 Item Value Threshold Converged? Maximum Force 0.003125 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.250142 0.001800 NO RMS Displacement 0.041998 0.001200 NO Predicted change in Energy=-1.120361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067372 0.061271 -0.076475 2 6 0 -0.146217 -0.013525 1.431733 3 6 0 1.181388 -0.036171 2.185405 4 6 0 1.128506 -0.031305 3.592585 5 6 0 2.278791 -0.077386 4.420426 6 6 0 3.505551 -0.169589 3.834925 7 6 0 3.651987 -0.048167 2.362212 8 6 0 2.402383 -0.085629 1.525035 9 6 0 2.473427 -0.077664 0.032008 10 6 0 1.190932 -0.623064 -0.624842 11 1 0 1.132185 -1.705227 -0.459180 12 1 0 1.258890 -0.473383 -1.705798 13 1 0 3.365509 -0.601675 -0.323919 14 1 0 2.623203 0.974727 -0.271182 15 7 0 4.702836 -1.059519 1.853532 16 8 0 4.805914 -2.081396 2.508408 17 8 0 5.329065 -0.746750 0.863354 18 1 0 4.095378 0.919229 2.171625 19 1 0 4.418093 -0.186431 4.423860 20 1 0 2.172344 -0.072433 5.499766 21 1 0 0.134995 0.013619 4.036150 22 8 0 -1.178601 -0.025638 2.066851 23 1 0 -0.983197 -0.371548 -0.488472 24 1 0 -0.073675 1.127580 -0.353214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512119 0.000000 3 C 2.585536 1.526784 0.000000 4 C 3.860142 2.508887 1.408182 0.000000 5 C 5.074035 3.849290 2.490244 1.417956 0.000000 6 C 5.302653 4.374369 2.853148 2.393365 1.362444 7 C 4.448910 3.910670 2.476947 2.807500 2.474423 8 C 2.947220 2.551326 1.389015 2.429089 2.898039 9 C 2.546906 2.970838 2.511614 3.806398 4.392732 10 C 1.533737 2.527648 2.870892 4.259197 5.189984 11 H 2.169312 2.841077 3.127618 4.383928 5.270212 12 H 2.167837 3.468414 3.916455 5.318392 6.223153 13 H 3.505053 3.969944 3.374446 4.546263 4.895371 14 H 2.848070 3.397977 3.022510 4.263204 4.820451 15 N 5.266496 4.978487 3.682116 4.105771 3.664631 16 O 5.917902 5.473475 4.174263 4.347602 3.749430 17 O 5.536941 5.553322 4.410892 5.060164 4.733391 18 H 4.808174 4.405519 3.066646 3.424174 3.057832 19 H 6.358756 5.460371 3.938213 3.396537 2.142083 20 H 6.010713 4.682744 3.459523 2.174541 1.084587 21 H 4.117876 2.619695 2.126658 1.088960 2.179865 22 O 2.415829 1.212163 2.362988 2.765979 4.182769 23 H 1.093531 2.125066 3.456519 4.607611 5.901219 24 H 1.101654 2.119769 3.061713 4.284575 5.456527 6 7 8 9 10 6 C 0.000000 7 C 1.484948 0.000000 8 C 2.561176 1.504586 0.000000 9 C 3.941562 2.611460 1.494738 0.000000 10 C 5.045059 3.912772 2.525553 1.540683 0.000000 11 H 5.141050 4.129831 2.858953 2.165446 1.096345 12 H 5.986601 4.738821 3.449089 2.156772 1.093384 13 H 4.183575 2.757489 2.147684 1.094112 2.195403 14 H 4.352943 3.006572 2.097502 1.105389 2.174721 15 N 2.480198 1.544627 2.519614 3.041752 4.320451 16 O 2.665632 2.342422 3.275221 3.948163 5.001208 17 O 3.533915 2.355247 3.072519 3.048521 4.399337 18 H 2.073641 1.081098 2.072209 2.863997 4.316792 19 H 1.086214 2.203731 3.532200 4.804365 6.007879 20 H 2.135083 3.469031 3.981404 5.476044 6.227133 21 H 3.381525 3.895525 3.384759 4.637860 4.821328 22 O 5.008801 4.839661 3.622238 4.180981 3.635494 23 H 6.235496 5.451230 3.949445 3.507922 2.192874 24 H 5.659861 4.757781 3.336250 2.844071 2.176642 11 12 13 14 15 11 H 0.000000 12 H 1.757143 0.000000 13 H 2.494766 2.522675 0.000000 14 H 3.072561 2.452855 1.743228 0.000000 15 N 4.302920 4.987299 2.596028 3.602422 0.000000 16 O 4.737549 5.738173 3.505199 4.672284 1.218080 17 O 4.503507 4.820954 2.299178 3.401815 1.212618 18 H 4.752833 5.001944 3.012241 2.852663 2.094190 19 H 6.078488 6.901856 4.880755 5.158812 2.729459 20 H 6.265540 7.274291 5.968170 5.882488 4.546730 21 H 4.914957 5.871139 5.461228 5.066361 5.174999 22 O 3.813343 4.513836 5.166869 4.573930 5.975426 23 H 2.500879 2.553273 4.357898 3.855618 6.187832 24 H 3.080605 2.483605 3.849567 2.702452 5.698087 16 17 18 19 20 16 O 0.000000 17 O 2.182010 0.000000 18 H 3.101940 2.451335 0.000000 19 H 2.722178 3.717665 2.529663 0.000000 20 H 4.463166 5.649417 3.969632 2.492782 0.000000 21 H 5.342338 6.133772 4.470036 4.305261 2.510054 22 O 6.343149 6.657186 5.358974 6.074894 4.797492 23 H 6.739339 6.466287 5.876576 7.303370 6.775390 24 H 6.503600 5.846602 4.878446 6.687530 6.382947 21 22 23 24 21 H 0.000000 22 O 2.367533 0.000000 23 H 4.676634 2.586023 0.000000 24 H 4.533318 2.899567 1.758667 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 -2.760252 -1.215257 -0.059838 2 6 0 -2.443796 0.253243 0.112977 3 6 0 -0.987975 0.667092 -0.087975 4 6 0 -0.686471 2.040046 -0.003895 5 6 0 0.623482 2.564870 -0.142398 6 6 0 1.660251 1.700986 -0.329671 7 6 0 1.408599 0.255696 -0.559620 8 6 0 0.016857 -0.263393 -0.320081 9 6 0 -0.291194 -1.722267 -0.425115 10 6 0 -1.577670 -2.111630 0.327933 11 1 0 -1.397395 -2.049116 1.407546 12 1 0 -1.810869 -3.156929 0.107799 13 1 0 0.562421 -2.330015 -0.110371 14 1 0 -0.413994 -1.942173 -1.501426 15 7 0 2.462607 -0.587198 0.191692 16 8 0 2.908584 -0.083719 1.207237 17 8 0 2.753871 -1.659267 -0.294389 18 1 0 1.608603 0.066814 -1.605132 19 1 0 2.678920 2.053834 -0.462606 20 1 0 0.791851 3.633578 -0.065947 21 1 0 -1.528437 2.707026 0.175171 22 8 0 -3.264471 1.108626 0.366259 23 1 0 -3.656823 -1.442619 0.523494 24 1 0 -3.027393 -1.371460 -1.117135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1373295 0.5786409 0.4124765 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 883.6725423643 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-13362/572040/Gau-31744.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999960 0.005248 -0.003437 0.006381 Ang= 1.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.099443935 A.U. after 16 cycles NFock= 16 Conv=0.93D-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 -0.000216520 -0.000389665 -0.000084072 2 6 -0.000448194 0.001845074 -0.000428142 3 6 -0.000246804 -0.002018547 -0.001216991 4 6 0.000355822 0.001520784 -0.000034628 5 6 0.000801368 -0.002447495 -0.000482277 6 6 -0.001822958 0.008852675 0.002354523 7 6 -0.009081956 -0.013869565 0.002506353 8 6 -0.002251758 0.000272344 -0.001208425 9 6 -0.001624257 -0.000053839 -0.000300106 10 6 0.000423526 0.000190201 0.000287970 11 1 0.000189648 -0.000035901 0.000036466 12 1 0.000173598 -0.000081824 0.000125926 13 1 0.000186216 0.000373023 0.000256619 14 1 0.000489277 0.000072437 -0.000046953 15 7 0.004020787 -0.002465462 0.003622333 16 8 -0.001257400 -0.002438097 0.002266197 17 8 0.001791191 0.002391386 -0.006728577 18 1 0.007648262 0.013496835 -0.002602767 19 1 -0.000042458 -0.003556134 0.000043667 20 1 -0.000321862 -0.000262364 0.000210246 21 1 -0.000091726 -0.000671380 0.000126361 22 8 0.001279288 -0.000741625 0.000547669 23 1 -0.000147605 0.000117975 0.000296720 24 1 0.000194515 -0.000100836 0.000451887 ------------------------------------------------------------------- Cartesian Forces: Max 0.013869565 RMS 0.003256108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015672386 RMS 0.001680797 Search for a local minimum. Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.36D-05 DEPred=-1.12D-03 R= 5.67D-02 Trust test= 5.67D-02 RLast= 4.83D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00412 0.00674 0.00749 0.01043 Eigenvalues --- 0.01238 0.01484 0.01507 0.01789 0.02039 Eigenvalues --- 0.02577 0.02720 0.03276 0.03455 0.03687 Eigenvalues --- 0.04304 0.05032 0.05628 0.05916 0.06014 Eigenvalues --- 0.06664 0.07329 0.08051 0.08235 0.09443 Eigenvalues --- 0.09492 0.10578 0.12287 0.15435 0.15746 Eigenvalues --- 0.16012 0.17561 0.18886 0.19958 0.20562 Eigenvalues --- 0.22050 0.22260 0.23115 0.23785 0.24407 Eigenvalues --- 0.24792 0.25078 0.25418 0.27436 0.28657 Eigenvalues --- 0.29035 0.29647 0.29814 0.30822 0.31730 Eigenvalues --- 0.31876 0.31914 0.31987 0.32013 0.32061 Eigenvalues --- 0.32827 0.33284 0.33590 0.34636 0.42005 Eigenvalues --- 0.45841 0.50337 0.50725 0.54982 0.79168 Eigenvalues --- 0.97597 RFO step: Lambda=-1.19273783D-03 EMin= 1.71648043D-03 Quartic linear search produced a step of -0.47990. Iteration 1 RMS(Cart)= 0.03737003 RMS(Int)= 0.00194873 Iteration 2 RMS(Cart)= 0.00205264 RMS(Int)= 0.00013605 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00013597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85749 -0.00074 0.00004 -0.00262 -0.00255 2.85494 R2 2.89834 0.00040 0.00050 0.00092 0.00142 2.89976 R3 2.06647 -0.00004 0.00020 -0.00113 -0.00092 2.06555 R4 2.08182 -0.00021 -0.00037 -0.00018 -0.00054 2.08128 R5 2.88520 -0.00140 -0.00504 0.00036 -0.00469 2.88051 R6 2.29066 -0.00080 0.00029 -0.00109 -0.00081 2.28985 R7 2.66108 0.00001 0.00298 -0.00189 0.00119 2.66227 R8 2.62486 -0.00068 -0.00376 0.00247 -0.00133 2.62353 R9 2.67955 -0.00054 -0.00256 0.00022 -0.00223 2.67732 R10 2.05784 0.00011 -0.00004 0.00050 0.00046 2.05830 R11 2.57465 -0.00122 -0.00115 0.00294 0.00180 2.57645 R12 2.04957 0.00024 0.00020 0.00096 0.00116 2.05073 R13 2.80614 0.00207 -0.00191 0.01297 0.01096 2.81711 R14 2.05265 0.00004 0.00053 -0.00060 -0.00007 2.05258 R15 2.84326 0.00264 0.00347 0.00390 0.00725 2.85050 R16 2.91892 0.00502 -0.00738 0.02005 0.01266 2.93158 R17 2.04298 0.01567 0.02534 0.02837 0.05371 2.09669 R18 2.82464 -0.00031 0.00065 -0.00232 -0.00170 2.82294 R19 2.91147 -0.00049 0.00108 -0.00220 -0.00109 2.91038 R20 2.06757 -0.00011 0.00031 -0.00071 -0.00039 2.06718 R21 2.08888 0.00015 -0.00108 0.00143 0.00035 2.08923 R22 2.07179 0.00003 -0.00016 0.00001 -0.00015 2.07164 R23 2.06620 -0.00012 -0.00010 -0.00075 -0.00085 2.06535 R24 2.30184 0.00316 0.00307 0.00170 0.00477 2.30661 R25 2.29152 0.00704 0.00638 -0.00509 0.00129 2.29281 A1 1.95770 -0.00029 0.00209 -0.00564 -0.00347 1.95422 A2 1.88866 -0.00007 -0.00091 -0.00340 -0.00434 1.88432 A3 1.87353 -0.00016 -0.00229 0.00248 0.00017 1.87370 A4 1.95604 0.00035 -0.00048 0.00774 0.00728 1.96332 A5 1.92490 0.00013 0.00120 -0.00316 -0.00203 1.92287 A6 1.85841 0.00003 0.00017 0.00220 0.00238 1.86079 A7 2.03504 0.00003 0.00075 -0.00182 -0.00112 2.03393 A8 2.17427 0.00133 -0.00021 0.00847 0.00817 2.18244 A9 2.07349 -0.00134 -0.00036 -0.00772 -0.00814 2.06535 A10 2.04944 -0.00119 0.00040 -0.00611 -0.00563 2.04381 A11 2.12964 0.00071 0.00051 0.00115 0.00165 2.13129 A12 2.10391 0.00048 -0.00086 0.00495 0.00403 2.10794 A13 2.15656 0.00054 0.00075 0.00171 0.00239 2.15895 A14 2.02800 -0.00018 -0.00140 0.00104 -0.00047 2.02754 A15 2.09862 -0.00036 0.00054 -0.00270 -0.00226 2.09635 A16 2.07344 -0.00009 0.00058 -0.00271 -0.00227 2.07117 A17 2.09582 -0.00026 -0.00048 -0.00206 -0.00260 2.09323 A18 2.11337 0.00034 -0.00027 0.00413 0.00380 2.11718 A19 2.10535 0.00065 -0.00002 0.00654 0.00601 2.11136 A20 2.12292 -0.00030 0.00139 -0.00027 0.00097 2.12388 A21 2.04445 -0.00003 0.00352 -0.00121 0.00215 2.04661 A22 2.05770 -0.00101 0.00055 -0.00262 -0.00226 2.05544 A23 1.91788 0.00024 0.00863 -0.00236 0.00637 1.92425 A24 1.86340 0.00002 -0.00774 0.00826 0.00073 1.86414 A25 1.94495 0.00097 0.00341 0.00166 0.00529 1.95024 A26 1.83881 0.00054 -0.01120 0.00656 -0.00454 1.83427 A27 1.82225 -0.00080 0.00478 -0.01205 -0.00737 1.81488 A28 2.05403 -0.00040 -0.00003 0.00001 -0.00029 2.05374 A29 2.11352 -0.00041 0.00262 -0.00291 -0.00023 2.11329 A30 2.11317 0.00081 -0.00254 0.00298 0.00065 2.11382 A31 1.96535 -0.00009 -0.00412 0.00208 -0.00209 1.96326 A32 1.94029 -0.00023 -0.00019 -0.00471 -0.00485 1.93544 A33 1.86031 -0.00002 0.00355 -0.00097 0.00259 1.86290 A34 1.95032 0.00032 -0.00179 0.00629 0.00451 1.95483 A35 1.91015 0.00027 0.00153 0.00129 0.00283 1.91298 A36 1.82996 -0.00027 0.00177 -0.00472 -0.00296 1.82700 A37 1.95255 0.00007 0.00076 -0.00050 0.00024 1.95279 A38 1.92030 0.00007 0.00072 0.00035 0.00107 1.92137 A39 1.92131 0.00012 -0.00035 0.00237 0.00203 1.92334 A40 1.90668 -0.00015 -0.00148 0.00026 -0.00120 1.90548 A41 1.89789 -0.00012 -0.00003 -0.00248 -0.00252 1.89537 A42 1.86277 -0.00000 0.00034 -0.00001 0.00032 1.86309 A43 2.01508 -0.00119 -0.00567 0.00417 -0.00080 2.01428 A44 2.03910 -0.00108 0.00096 -0.00708 -0.00541 2.03369 A45 2.22899 0.00228 0.00261 0.00276 0.00608 2.23507 D1 0.53476 -0.00023 -0.01225 0.02566 0.01340 0.54816 D2 -2.63701 0.00014 0.00095 -0.01669 -0.01588 -2.65289 D3 2.70143 -0.00003 -0.01210 0.02928 0.01722 2.71866 D4 -0.47033 0.00034 0.00110 -0.01308 -0.01205 -0.48239 D5 -1.58233 -0.00011 -0.01349 0.03140 0.01793 -1.56440 D6 1.52909 0.00026 -0.00029 -0.01096 -0.01135 1.51774 D7 -0.94285 0.00010 0.00571 -0.01242 -0.00672 -0.94958 D8 1.17988 0.00001 0.00485 -0.01218 -0.00734 1.17254 D9 -3.05513 0.00012 0.00548 -0.01057 -0.00508 -3.06021 D10 -3.07154 0.00015 0.00571 -0.00952 -0.00383 -3.07537 D11 -0.94880 0.00006 0.00485 -0.00929 -0.00445 -0.95325 D12 1.09937 0.00017 0.00549 -0.00767 -0.00219 1.09718 D13 1.14445 -0.00020 0.00501 -0.01514 -0.01015 1.13430 D14 -3.01600 -0.00029 0.00414 -0.01490 -0.01077 -3.02676 D15 -0.96782 -0.00018 0.00478 -0.01329 -0.00851 -0.97633 D16 3.08209 0.00006 0.00701 -0.02823 -0.02124 3.06084 D17 -0.08064 0.00012 0.01067 -0.02863 -0.01795 -0.09859 D18 -0.03115 -0.00034 -0.00540 0.01129 0.00570 -0.02545 D19 3.08930 -0.00028 -0.00173 0.01088 0.00900 3.09830 D20 3.11879 0.00008 0.00039 0.00238 0.00284 3.12164 D21 -0.02579 0.00063 0.01331 0.02053 0.03387 0.00808 D22 -0.00199 0.00001 -0.00322 0.00282 -0.00038 -0.00237 D23 3.13662 0.00056 0.00970 0.02097 0.03065 -3.11592 D24 3.09952 0.00002 -0.00044 0.01523 0.01482 3.11434 D25 0.03249 -0.00012 -0.00125 0.01397 0.01274 0.04523 D26 -0.06386 0.00006 0.00334 0.01468 0.01812 -0.04574 D27 -3.13088 -0.00007 0.00253 0.01342 0.01603 -3.11485 D28 -0.03370 0.00050 0.00465 0.00690 0.01146 -0.02224 D29 -3.13999 0.00060 0.00949 0.02704 0.03640 -3.10359 D30 3.11099 -0.00007 -0.00879 -0.01196 -0.02073 3.09026 D31 0.00471 0.00003 -0.00395 0.00818 0.00421 0.00891 D32 0.13594 -0.00101 -0.00614 -0.03403 -0.04025 0.09569 D33 3.11818 0.00137 0.05791 0.00413 0.06207 -3.10293 D34 -3.04133 -0.00113 -0.01104 -0.05451 -0.06567 -3.10701 D35 -0.05910 0.00125 0.05301 -0.01635 0.03665 -0.02245 D36 -0.19960 0.00120 0.00638 0.05123 0.05768 -0.14192 D37 -2.45360 0.00047 -0.00779 0.05347 0.04579 -2.40781 D38 1.86325 0.00128 -0.01339 0.06437 0.05097 1.91422 D39 3.09440 -0.00105 -0.05484 0.01469 -0.04013 3.05427 D40 0.84040 -0.00178 -0.06901 0.01694 -0.05202 0.78838 D41 -1.12594 -0.00097 -0.07462 0.02783 -0.04684 -1.17278 D42 0.15925 -0.00077 -0.00474 -0.04105 -0.04571 0.11354 D43 -3.05689 -0.00068 -0.00371 -0.04005 -0.04366 -3.10056 D44 2.40055 -0.00039 0.01198 -0.04525 -0.03322 2.36732 D45 -0.81560 -0.00031 0.01301 -0.04425 -0.03117 -0.84677 D46 -1.91660 -0.00059 0.01305 -0.05502 -0.04187 -1.95847 D47 1.15044 -0.00051 0.01408 -0.05403 -0.03983 1.11062 D48 0.51330 0.00042 0.09529 -0.19462 -0.09945 0.41385 D49 -2.62185 -0.00111 0.04789 -0.17080 -0.12304 -2.74488 D50 -1.80061 0.00077 0.08379 -0.19041 -0.10648 -1.90709 D51 1.34743 -0.00075 0.03639 -0.16659 -0.13007 1.21736 D52 2.50614 0.00014 0.09274 -0.19231 -0.09958 2.40656 D53 -0.62900 -0.00139 0.04534 -0.16850 -0.12317 -0.75218 D54 -0.44076 -0.00001 -0.00456 0.00058 -0.00400 -0.44476 D55 -2.64461 -0.00018 0.00118 -0.00569 -0.00452 -2.64913 D56 1.65395 0.00026 -0.00280 0.00274 -0.00005 1.65390 D57 2.77793 -0.00009 -0.00551 -0.00058 -0.00612 2.77181 D58 0.57408 -0.00027 0.00023 -0.00686 -0.00664 0.56744 D59 -1.41054 0.00018 -0.00374 0.00158 -0.00217 -1.41271 D60 0.89341 0.00004 0.00128 -0.00001 0.00129 0.89470 D61 -1.23715 0.00001 0.00089 -0.00030 0.00060 -1.23654 D62 3.01920 0.00015 0.00131 0.00095 0.00227 3.02147 D63 3.09186 -0.00008 -0.00363 0.00037 -0.00327 3.08859 D64 0.96130 -0.00012 -0.00402 0.00008 -0.00396 0.95734 D65 -1.06553 0.00003 -0.00360 0.00133 -0.00229 -1.06782 D66 -1.17228 -0.00006 -0.00158 -0.00095 -0.00252 -1.17480 D67 2.98035 -0.00009 -0.00197 -0.00124 -0.00321 2.97714 D68 0.95351 0.00005 -0.00155 0.00001 -0.00154 0.95198 Item Value Threshold Converged? Maximum Force 0.015672 0.000450 NO RMS Force 0.001681 0.000300 NO Maximum Displacement 0.215447 0.001800 NO RMS Displacement 0.037465 0.001200 NO Predicted change in Energy=-1.139920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068825 0.061998 -0.074658 2 6 0 -0.143766 -0.034639 1.431153 3 6 0 1.183910 -0.042334 2.179958 4 6 0 1.126958 -0.030880 3.587570 5 6 0 2.272391 -0.059596 4.420888 6 6 0 3.503341 -0.127299 3.838622 7 6 0 3.656976 -0.048574 2.357902 8 6 0 2.403995 -0.080815 1.518655 9 6 0 2.473537 -0.058988 0.026597 10 6 0 1.194065 -0.609151 -0.630822 11 1 0 1.145300 -1.692842 -0.472598 12 1 0 1.261207 -0.451183 -1.710194 13 1 0 3.370979 -0.573091 -0.329664 14 1 0 2.618753 0.996126 -0.269949 15 7 0 4.701894 -1.086466 1.870518 16 8 0 4.872756 -2.043740 2.608290 17 8 0 5.232514 -0.860760 0.802996 18 1 0 4.128337 0.931005 2.135898 19 1 0 4.412027 -0.187567 4.430604 20 1 0 2.156754 -0.084399 5.499625 21 1 0 0.130786 -0.025261 4.027995 22 8 0 -1.168670 -0.046385 2.077478 23 1 0 -0.986080 -0.367109 -0.486061 24 1 0 -0.076826 1.131876 -0.336009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510768 0.000000 3 C 2.581381 1.524301 0.000000 4 C 3.853627 2.502976 1.408810 0.000000 5 C 5.070110 3.844080 2.491356 1.416778 0.000000 6 C 5.301884 4.371028 2.852744 2.391553 1.363399 7 C 4.450974 3.912122 2.479468 2.813076 2.484575 8 C 2.945146 2.549682 1.388312 2.431816 2.905292 9 C 2.547252 2.970462 2.510056 3.807177 4.398892 10 C 1.534487 2.524202 2.867381 4.258372 5.194668 11 H 2.170695 2.834712 3.124375 4.387188 5.280533 12 H 2.169636 3.466341 3.912342 5.316106 6.226235 13 H 3.507224 3.967850 3.370931 4.546905 4.902888 14 H 2.851984 3.404076 3.023114 4.261531 4.820629 15 N 5.278489 4.977932 3.682687 4.103987 3.668970 16 O 6.004296 5.530609 4.218611 4.363668 3.739550 17 O 5.452151 5.475531 4.353968 5.029726 4.742713 18 H 4.822645 4.436214 3.101448 3.469993 3.105963 19 H 6.359064 5.456678 3.937923 3.395134 2.143481 20 H 6.003938 4.674113 3.459535 2.172395 1.085201 21 H 4.108433 2.611332 2.127111 1.089203 2.177617 22 O 2.419317 1.211735 2.354814 2.747822 4.163249 23 H 1.093042 2.120315 3.452824 4.601353 5.898334 24 H 1.101366 2.118513 3.049314 4.265626 5.437507 6 7 8 9 10 6 C 0.000000 7 C 1.490749 0.000000 8 C 2.567678 1.508422 0.000000 9 C 3.949266 2.614502 1.493838 0.000000 10 C 5.053797 3.913138 2.522563 1.540106 0.000000 11 H 5.157315 4.125998 2.854476 2.163998 1.096266 12 H 5.993448 4.738270 3.445084 2.154066 1.092934 13 H 4.194146 2.753166 2.143287 1.093904 2.197942 14 H 4.350279 3.012458 2.098815 1.105573 2.176437 15 N 2.495990 1.551328 2.532881 3.069419 4.334674 16 O 2.657397 2.349788 3.336939 4.044828 5.107119 17 O 3.569737 2.357900 3.020099 2.976170 4.292809 18 H 2.099975 1.109523 2.092396 2.857901 4.317032 19 H 1.086178 2.210320 3.538789 4.813476 6.012573 20 H 2.138707 3.481720 3.988641 5.482247 6.227722 21 H 3.379409 3.901766 3.386348 4.636896 4.814153 22 O 4.993582 4.833788 3.616269 4.179945 3.637872 23 H 6.238213 5.454133 3.948856 3.510941 2.198312 24 H 5.641867 4.753093 3.326390 2.837955 2.175605 11 12 13 14 15 11 H 0.000000 12 H 1.756928 0.000000 13 H 2.495580 2.524254 0.000000 14 H 3.072894 2.451926 1.741221 0.000000 15 N 4.302005 5.006337 2.622154 3.641190 0.000000 16 O 4.848601 5.850541 3.612440 4.754532 1.220604 17 O 4.361745 4.717537 2.197950 3.380973 1.213302 18 H 4.752613 4.992324 2.985781 2.840982 2.114139 19 H 6.081014 6.906993 4.888001 5.168380 2.728751 20 H 6.267182 7.274478 5.974426 5.888035 4.544480 21 H 4.905650 5.863964 5.457853 5.070062 5.164872 22 O 3.816826 4.518254 5.165284 4.576222 5.965578 23 H 2.510086 2.560444 4.364728 3.860044 6.198709 24 H 3.080792 2.486925 3.846337 2.699803 5.711915 16 17 18 19 20 16 O 0.000000 17 O 2.188140 0.000000 18 H 3.102648 2.491235 0.000000 19 H 2.641680 3.779672 2.568532 0.000000 20 H 4.424421 5.667570 4.029000 2.497940 0.000000 21 H 5.345662 6.093136 4.524919 4.303192 2.504744 22 O 6.385140 6.577435 5.386741 6.058160 4.771895 23 H 6.834622 6.369950 5.892116 7.303792 6.766518 24 H 6.576610 5.784204 4.882014 6.679170 6.365754 21 22 23 24 21 H 0.000000 22 O 2.343832 0.000000 23 H 4.662719 2.589968 0.000000 24 H 4.519579 2.899196 1.759606 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 -2.774877 -1.186224 -0.054434 2 6 0 -2.434796 0.272707 0.141235 3 6 0 -0.979641 0.668486 -0.080974 4 6 0 -0.668027 2.040025 -0.000208 5 6 0 0.640368 2.559579 -0.159664 6 6 0 1.667195 1.689958 -0.379300 7 6 0 1.411532 0.234016 -0.572185 8 6 0 0.010875 -0.271490 -0.331441 9 6 0 -0.316983 -1.723901 -0.452123 10 6 0 -1.600071 -2.103465 0.310466 11 1 0 -1.405807 -2.055714 1.388325 12 1 0 -1.847422 -3.142971 0.080792 13 1 0 0.534871 -2.342171 -0.154280 14 1 0 -0.450728 -1.931619 -1.529740 15 7 0 2.465143 -0.603078 0.199694 16 8 0 2.995686 -0.037021 1.142019 17 8 0 2.647643 -1.737306 -0.190592 18 1 0 1.620203 0.010174 -1.638671 19 1 0 2.693999 2.031508 -0.473112 20 1 0 0.817126 3.624676 -0.050185 21 1 0 -1.498015 2.708826 0.223825 22 8 0 -3.235034 1.145075 0.399872 23 1 0 -3.672702 -1.404348 0.529582 24 1 0 -3.047334 -1.320941 -1.113030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1329730 0.5809058 0.4119234 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 883.3529733838 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= 5.05D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999977 0.003425 -0.002519 0.005235 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) = -667.100379156 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358449 -0.001678112 0.000070240 2 6 0.000686166 0.005658706 0.000703300 3 6 0.000765323 -0.001832497 0.000255936 4 6 -0.000013768 -0.001363175 -0.000171594 5 6 0.001765641 -0.001507626 -0.001477388 6 6 -0.001233865 0.001551070 -0.000855652 7 6 -0.002797129 0.005384194 0.002299445 8 6 0.000271752 0.000462998 0.000167122 9 6 -0.001914515 -0.000335026 -0.000172062 10 6 0.000224772 0.000225341 -0.000033058 11 1 0.000018996 -0.000097445 -0.000045005 12 1 -0.000169397 -0.000095278 -0.000215902 13 1 -0.000378759 0.000155937 -0.000114299 14 1 0.000206239 0.000044398 0.000253220 15 7 0.000239594 -0.004895099 0.004367619 16 8 0.000268480 0.002005154 -0.000892957 17 8 0.002960468 0.000590031 -0.003325113 18 1 0.000274463 -0.002667712 0.000664259 19 1 -0.000114967 -0.001102832 -0.000262633 20 1 0.000327264 0.001166729 -0.000172821 21 1 0.000083719 0.000532203 -0.000202204 22 8 -0.000962769 -0.002130746 -0.000751978 23 1 -0.000062332 -0.000111636 -0.000687069 24 1 -0.000086925 0.000040423 0.000598594 ------------------------------------------------------------------- Cartesian Forces: Max 0.005658706 RMS 0.001609791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004329320 RMS 0.000886323 Search for a local minimum. Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 10 DE= -9.35D-04 DEPred=-1.14D-03 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 3.0000D-01 1.0616D+00 Trust test= 8.20D-01 RLast= 3.54D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00407 0.00675 0.00752 0.01093 Eigenvalues --- 0.01233 0.01418 0.01704 0.01887 0.02099 Eigenvalues --- 0.02639 0.02832 0.03272 0.03460 0.03674 Eigenvalues --- 0.04331 0.05027 0.05595 0.05845 0.05988 Eigenvalues --- 0.06353 0.06745 0.08065 0.08237 0.09416 Eigenvalues --- 0.09468 0.10719 0.12277 0.15477 0.15933 Eigenvalues --- 0.16022 0.17517 0.18928 0.19793 0.20867 Eigenvalues --- 0.22072 0.22261 0.23659 0.24378 0.24749 Eigenvalues --- 0.24954 0.25144 0.26973 0.28115 0.28699 Eigenvalues --- 0.29062 0.29757 0.30758 0.31586 0.31805 Eigenvalues --- 0.31884 0.31913 0.32011 0.32038 0.32352 Eigenvalues --- 0.32689 0.33281 0.33499 0.34643 0.37744 Eigenvalues --- 0.45053 0.50324 0.50734 0.54991 0.79966 Eigenvalues --- 0.97635 RFO step: Lambda=-6.78592094D-04 EMin= 2.06792490D-03 Quartic linear search produced a step of -0.09629. Iteration 1 RMS(Cart)= 0.01858291 RMS(Int)= 0.00021169 Iteration 2 RMS(Cart)= 0.00021578 RMS(Int)= 0.00007575 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85494 -0.00039 0.00025 -0.00120 -0.00090 2.85404 R2 2.89976 -0.00028 -0.00014 -0.00042 -0.00057 2.89919 R3 2.06555 0.00035 0.00009 0.00054 0.00063 2.06618 R4 2.08128 -0.00010 0.00005 -0.00033 -0.00027 2.08101 R5 2.88051 0.00093 0.00045 0.00052 0.00103 2.88154 R6 2.28985 0.00043 0.00008 -0.00015 -0.00007 2.28978 R7 2.66227 -0.00086 -0.00011 -0.00159 -0.00168 2.66059 R8 2.62353 0.00013 0.00013 0.00032 0.00047 2.62400 R9 2.67732 -0.00035 0.00021 -0.00107 -0.00085 2.67648 R10 2.05830 -0.00016 -0.00004 -0.00013 -0.00017 2.05812 R11 2.57645 -0.00249 -0.00017 -0.00556 -0.00575 2.57070 R12 2.05073 -0.00023 -0.00011 -0.00004 -0.00015 2.05058 R13 2.81711 -0.00235 -0.00106 -0.00253 -0.00361 2.81350 R14 2.05258 -0.00018 0.00001 -0.00054 -0.00053 2.05205 R15 2.85050 0.00193 -0.00070 0.00759 0.00688 2.85739 R16 2.93158 0.00383 -0.00122 0.01777 0.01655 2.94813 R17 2.09669 -0.00237 -0.00517 0.00816 0.00299 2.09968 R18 2.82294 0.00050 0.00016 -0.00047 -0.00036 2.82259 R19 2.91038 -0.00025 0.00011 -0.00155 -0.00149 2.90889 R20 2.06718 -0.00035 0.00004 -0.00102 -0.00098 2.06620 R21 2.08923 0.00000 -0.00003 0.00045 0.00041 2.08964 R22 2.07164 0.00009 0.00001 0.00026 0.00027 2.07191 R23 2.06535 0.00019 0.00008 0.00023 0.00031 2.06565 R24 2.30661 -0.00207 -0.00046 -0.00021 -0.00067 2.30594 R25 2.29281 0.00433 -0.00012 0.01028 0.01016 2.30297 A1 1.95422 0.00004 0.00033 0.00060 0.00100 1.95523 A2 1.88432 0.00068 0.00042 0.00336 0.00374 1.88805 A3 1.87370 -0.00070 -0.00002 -0.00551 -0.00553 1.86817 A4 1.96332 -0.00055 -0.00070 0.00071 -0.00002 1.96330 A5 1.92287 0.00050 0.00020 -0.00007 0.00010 1.92297 A6 1.86079 0.00002 -0.00023 0.00066 0.00044 1.86123 A7 2.03393 0.00009 0.00011 0.00265 0.00250 2.03642 A8 2.18244 -0.00121 -0.00079 -0.00067 -0.00198 2.18046 A9 2.06535 0.00119 0.00078 0.00069 0.00095 2.06630 A10 2.04381 -0.00029 0.00054 -0.00358 -0.00315 2.04067 A11 2.13129 0.00052 -0.00016 0.00283 0.00273 2.13402 A12 2.10794 -0.00023 -0.00039 0.00099 0.00055 2.10849 A13 2.15895 -0.00011 -0.00023 0.00000 -0.00021 2.15874 A14 2.02754 -0.00010 0.00004 -0.00013 -0.00011 2.02743 A15 2.09635 0.00022 0.00022 0.00037 0.00056 2.09692 A16 2.07117 0.00055 0.00022 0.00021 0.00041 2.07158 A17 2.09323 -0.00000 0.00025 -0.00003 0.00022 2.09345 A18 2.11718 -0.00051 -0.00037 0.00020 -0.00016 2.11702 A19 2.11136 0.00060 -0.00058 0.00382 0.00329 2.11466 A20 2.12388 -0.00014 -0.00009 -0.00051 -0.00048 2.12340 A21 2.04661 -0.00045 -0.00021 -0.00207 -0.00215 2.04446 A22 2.05544 -0.00024 0.00022 -0.00219 -0.00196 2.05348 A23 1.92425 -0.00235 -0.00061 -0.01210 -0.01270 1.91155 A24 1.86414 0.00025 -0.00007 0.00286 0.00270 1.86683 A25 1.95024 0.00264 -0.00051 0.01364 0.01314 1.96338 A26 1.83427 0.00029 0.00044 0.00879 0.00926 1.84353 A27 1.81488 -0.00061 0.00071 -0.01170 -0.01107 1.80381 A28 2.05374 -0.00055 0.00003 -0.00121 -0.00117 2.05257 A29 2.11329 -0.00132 0.00002 -0.00618 -0.00616 2.10713 A30 2.11382 0.00187 -0.00006 0.00717 0.00709 2.12091 A31 1.96326 0.00100 0.00020 0.00194 0.00210 1.96536 A32 1.93544 -0.00024 0.00047 -0.00218 -0.00169 1.93375 A33 1.86290 -0.00045 -0.00025 -0.00059 -0.00084 1.86206 A34 1.95483 -0.00042 -0.00043 -0.00043 -0.00084 1.95399 A35 1.91298 -0.00005 -0.00027 0.00331 0.00304 1.91602 A36 1.82700 0.00009 0.00029 -0.00225 -0.00197 1.82503 A37 1.95279 -0.00003 -0.00002 0.00070 0.00064 1.95343 A38 1.92137 0.00017 -0.00010 0.00046 0.00035 1.92172 A39 1.92334 -0.00022 -0.00020 -0.00007 -0.00025 1.92309 A40 1.90548 -0.00014 0.00012 -0.00113 -0.00099 1.90449 A41 1.89537 0.00027 0.00024 0.00080 0.00104 1.89640 A42 1.86309 -0.00005 -0.00003 -0.00083 -0.00087 1.86222 A43 2.01428 -0.00058 0.00008 -0.00035 -0.00039 2.01389 A44 2.03369 0.00121 0.00052 0.00204 0.00245 2.03614 A45 2.23507 -0.00061 -0.00058 -0.00126 -0.00196 2.23310 D1 0.54816 -0.00049 -0.00129 -0.01878 -0.02005 0.52811 D2 -2.65289 0.00097 0.00153 0.03517 0.03670 -2.61619 D3 2.71866 -0.00068 -0.00166 -0.01509 -0.01674 2.70192 D4 -0.48239 0.00078 0.00116 0.03886 0.04002 -0.44237 D5 -1.56440 -0.00067 -0.00173 -0.01542 -0.01715 -1.58156 D6 1.51774 0.00079 0.00109 0.03853 0.03960 1.55734 D7 -0.94958 0.00050 0.00065 0.00857 0.00918 -0.94040 D8 1.17254 0.00043 0.00071 0.00792 0.00860 1.18114 D9 -3.06021 0.00033 0.00049 0.00714 0.00760 -3.05261 D10 -3.07537 -0.00001 0.00037 0.00322 0.00356 -3.07181 D11 -0.95325 -0.00009 0.00043 0.00257 0.00299 -0.95027 D12 1.09718 -0.00018 0.00021 0.00178 0.00199 1.09917 D13 1.13430 -0.00002 0.00098 0.00198 0.00295 1.13725 D14 -3.02676 -0.00009 0.00104 0.00133 0.00237 -3.02440 D15 -0.97633 -0.00019 0.00082 0.00054 0.00137 -0.97496 D16 3.06084 0.00040 0.00205 0.00145 0.00355 3.06439 D17 -0.09859 0.00048 0.00173 0.01653 0.01830 -0.08029 D18 -0.02545 -0.00087 -0.00055 -0.04867 -0.04923 -0.07468 D19 3.09830 -0.00079 -0.00087 -0.03359 -0.03448 3.06382 D20 3.12164 0.00034 -0.00027 0.01892 0.01860 3.14023 D21 0.00808 -0.00021 -0.00326 0.00883 0.00554 0.01362 D22 -0.00237 0.00025 0.00004 0.00403 0.00405 0.00168 D23 -3.11592 -0.00030 -0.00295 -0.00606 -0.00901 -3.12493 D24 3.11434 -0.00026 -0.00143 -0.00578 -0.00722 3.10712 D25 0.04523 -0.00040 -0.00123 -0.00253 -0.00377 0.04146 D26 -0.04574 -0.00017 -0.00174 0.00980 0.00806 -0.03768 D27 -3.11485 -0.00031 -0.00154 0.01305 0.01151 -3.10334 D28 -0.02224 -0.00004 -0.00110 -0.00902 -0.01013 -0.03238 D29 -3.10359 -0.00066 -0.00350 -0.01616 -0.01966 -3.12325 D30 3.09026 0.00053 0.00200 0.00143 0.00341 3.09367 D31 0.00891 -0.00009 -0.00040 -0.00571 -0.00612 0.00280 D32 0.09569 -0.00010 0.00388 -0.00006 0.00382 0.09951 D33 -3.10293 0.00014 -0.00598 0.02621 0.02025 -3.08269 D34 -3.10701 0.00054 0.00632 0.00717 0.01349 -3.09351 D35 -0.02245 0.00079 -0.00353 0.03345 0.02992 0.00747 D36 -0.14192 0.00018 -0.00555 0.01351 0.00796 -0.13396 D37 -2.40781 -0.00111 -0.00441 0.00767 0.00323 -2.40457 D38 1.91422 0.00060 -0.00491 0.02564 0.02073 1.93494 D39 3.05427 -0.00007 0.00386 -0.01168 -0.00780 3.04647 D40 0.78838 -0.00136 0.00501 -0.01752 -0.01252 0.77586 D41 -1.17278 0.00035 0.00451 0.00045 0.00497 -1.16781 D42 0.11354 -0.00005 0.00440 -0.01831 -0.01392 0.09962 D43 -3.10056 -0.00005 0.00420 -0.02214 -0.01798 -3.11854 D44 2.36732 -0.00108 0.00320 -0.02449 -0.02132 2.34600 D45 -0.84677 -0.00108 0.00300 -0.02833 -0.02538 -0.87215 D46 -1.95847 -0.00044 0.00403 -0.02723 -0.02315 -1.98162 D47 1.11062 -0.00045 0.00383 -0.03107 -0.02721 1.08341 D48 0.41385 -0.00022 0.00958 -0.03950 -0.02999 0.38387 D49 -2.74488 0.00093 0.01185 -0.01500 -0.00322 -2.74810 D50 -1.90709 -0.00011 0.01025 -0.03765 -0.02739 -1.93448 D51 1.21736 0.00104 0.01252 -0.01315 -0.00063 1.21673 D52 2.40656 -0.00128 0.00959 -0.04755 -0.03789 2.36867 D53 -0.75218 -0.00013 0.01186 -0.02306 -0.01113 -0.76330 D54 -0.44476 0.00008 0.00039 -0.00909 -0.00869 -0.45345 D55 -2.64913 0.00006 0.00044 -0.00830 -0.00786 -2.65700 D56 1.65390 0.00031 0.00001 -0.00425 -0.00425 1.64964 D57 2.77181 0.00004 0.00059 -0.00535 -0.00474 2.76708 D58 0.56744 0.00002 0.00064 -0.00456 -0.00391 0.56353 D59 -1.41271 0.00028 0.00021 -0.00051 -0.00030 -1.41301 D60 0.89470 0.00013 -0.00012 0.00762 0.00747 0.90217 D61 -1.23654 0.00003 -0.00006 0.00736 0.00729 -1.22926 D62 3.02147 0.00002 -0.00022 0.00852 0.00828 3.02976 D63 3.08859 0.00027 0.00032 0.00589 0.00620 3.09479 D64 0.95734 0.00017 0.00038 0.00563 0.00601 0.96336 D65 -1.06782 0.00016 0.00022 0.00680 0.00701 -1.06081 D66 -1.17480 0.00009 0.00024 0.00493 0.00517 -1.16963 D67 2.97714 -0.00000 0.00031 0.00467 0.00498 2.98212 D68 0.95198 -0.00001 0.00015 0.00583 0.00598 0.95796 Item Value Threshold Converged? Maximum Force 0.004329 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.099270 0.001800 NO RMS Displacement 0.018559 0.001200 NO Predicted change in Energy=-3.589334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078905 0.063627 -0.075258 2 6 0 -0.145842 -0.027711 1.430783 3 6 0 1.184766 -0.048395 2.175230 4 6 0 1.128425 -0.036597 3.581976 5 6 0 2.274286 -0.054559 4.414246 6 6 0 3.502430 -0.123556 3.833321 7 6 0 3.660238 -0.053094 2.354546 8 6 0 2.404582 -0.081201 1.512599 9 6 0 2.463889 -0.044592 0.020577 10 6 0 1.186476 -0.598149 -0.636145 11 1 0 1.144514 -1.682852 -0.481963 12 1 0 1.249923 -0.436549 -1.715367 13 1 0 3.362739 -0.548722 -0.344680 14 1 0 2.603150 1.014358 -0.265790 15 7 0 4.712902 -1.107396 1.891718 16 8 0 4.895339 -2.037025 2.660821 17 8 0 5.257958 -0.902425 0.821169 18 1 0 4.151592 0.917102 2.126862 19 1 0 4.409890 -0.194531 4.425477 20 1 0 2.159956 -0.061255 5.493306 21 1 0 0.132487 -0.026853 4.022631 22 8 0 -1.168900 -0.082102 2.077782 23 1 0 -0.994809 -0.371340 -0.484401 24 1 0 -0.094772 1.133745 -0.334648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510292 0.000000 3 C 2.583430 1.524843 0.000000 4 C 3.852668 2.500294 1.407923 0.000000 5 C 5.070219 3.841717 2.490037 1.416330 0.000000 6 C 5.304526 4.369355 2.850699 2.388856 1.360357 7 C 4.460803 3.916660 2.481962 2.813704 2.482585 8 C 2.951266 2.552296 1.388563 2.431642 2.904693 9 C 2.546900 2.966423 2.505734 3.803563 4.397769 10 C 1.534187 2.524413 2.864622 4.255732 5.194734 11 H 2.170795 2.839561 3.119895 4.384748 5.282100 12 H 2.169313 3.466060 3.910455 5.313809 6.226346 13 H 3.506063 3.966593 3.368062 4.546763 4.906761 14 H 2.851949 3.394293 3.016593 4.252601 4.811805 15 N 5.310528 4.998557 3.694538 4.105125 3.663122 16 O 6.053262 5.564517 4.237783 4.363471 3.724861 17 O 5.497176 5.507977 4.376499 5.042296 4.746723 18 H 4.845087 4.454789 3.120350 3.488042 3.114567 19 H 6.361804 5.454422 3.935276 3.391821 2.140216 20 H 6.003083 4.671394 3.458437 2.172060 1.085120 21 H 4.104336 2.606750 2.126181 1.089112 2.177483 22 O 2.417625 1.211698 2.355923 2.746338 4.161171 23 H 1.093376 2.122911 3.453762 4.599521 5.897802 24 H 1.101221 2.113844 3.055185 4.266832 5.438427 6 7 8 9 10 6 C 0.000000 7 C 1.488840 0.000000 8 C 2.567648 1.512064 0.000000 9 C 3.952445 2.622734 1.493649 0.000000 10 C 5.056185 3.919287 2.523513 1.539316 0.000000 11 H 5.158765 4.126834 2.851550 2.162683 1.096409 12 H 5.996640 4.745613 3.446632 2.154262 1.093097 13 H 4.201902 2.760430 2.141525 1.093385 2.196250 14 H 4.348133 3.020438 2.098176 1.105791 2.178143 15 N 2.490584 1.560085 2.554437 3.112680 4.368650 16 O 2.641272 2.356961 3.368610 4.105195 5.166819 17 O 3.572335 2.371776 3.048646 3.030453 4.335125 18 H 2.101519 1.111103 2.103800 2.865246 4.326906 19 H 1.085896 2.206975 3.538215 4.817940 6.014426 20 H 2.135805 3.478897 3.988266 5.481187 6.229453 21 H 3.376641 3.902335 3.386093 4.631651 4.810558 22 O 4.990486 4.837149 3.617900 4.175004 3.630358 23 H 6.239333 5.461717 3.953232 3.510606 2.198288 24 H 5.647356 4.768694 3.336942 2.839262 2.175305 11 12 13 14 15 11 H 0.000000 12 H 1.756607 0.000000 13 H 2.495119 2.520983 0.000000 14 H 3.073970 2.457159 1.739660 0.000000 15 N 4.324223 5.045128 2.671429 3.688865 0.000000 16 O 4.906243 5.916215 3.687404 4.809378 1.220252 17 O 4.384933 4.766067 2.253035 3.450150 1.218677 18 H 4.754814 5.001478 2.979842 2.851651 2.113990 19 H 6.079535 6.910422 4.896568 5.170465 2.710180 20 H 6.274116 7.275573 5.980501 5.875418 4.536891 21 H 4.904885 5.860131 5.457132 5.057554 5.166098 22 O 3.803495 4.512684 5.159632 4.574157 5.973394 23 H 2.509337 2.560928 4.363394 3.861768 6.226209 24 H 3.080706 2.486044 3.845150 2.701440 5.752664 16 17 18 19 20 16 O 0.000000 17 O 2.191605 0.000000 18 H 3.092756 2.497911 0.000000 19 H 2.597009 3.769797 2.566335 0.000000 20 H 4.405559 5.668690 4.031964 2.494037 0.000000 21 H 5.346033 6.106262 4.542928 4.299602 2.504935 22 O 6.398175 6.599735 5.413728 6.053694 4.769436 23 H 6.881916 6.409653 5.913055 7.304035 6.766215 24 H 6.627807 5.842398 4.913001 6.686934 6.362143 21 22 23 24 21 H 0.000000 22 O 2.340747 0.000000 23 H 4.658627 2.584328 0.000000 24 H 4.514921 2.907207 1.760049 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 -2.797399 -1.168424 -0.052484 2 6 0 -2.440785 0.287436 0.132666 3 6 0 -0.979303 0.666751 -0.080256 4 6 0 -0.658240 2.035425 -0.003475 5 6 0 0.651523 2.545972 -0.176260 6 6 0 1.670260 1.670933 -0.393177 7 6 0 1.410730 0.216223 -0.575135 8 6 0 0.003023 -0.280935 -0.335277 9 6 0 -0.346973 -1.727227 -0.464617 10 6 0 -1.628903 -2.096765 0.303231 11 1 0 -1.427541 -2.053565 1.380125 12 1 0 -1.887518 -3.133668 0.073424 13 1 0 0.498201 -2.358393 -0.176866 14 1 0 -0.486952 -1.924799 -1.543573 15 7 0 2.476590 -0.606154 0.213220 16 8 0 3.026202 -0.011311 1.125965 17 8 0 2.667789 -1.751202 -0.157567 18 1 0 1.635797 -0.022906 -1.636602 19 1 0 2.700053 2.004796 -0.478215 20 1 0 0.833443 3.612033 -0.087350 21 1 0 -1.483998 2.710817 0.215919 22 8 0 -3.225151 1.161305 0.431557 23 1 0 -3.693008 -1.378064 0.538623 24 1 0 -3.078925 -1.299844 -1.108968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1363809 0.5753354 0.4096090 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 881.9900178300 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= 5.04D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.002067 -0.000771 0.002144 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.100654999 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238982 0.000980354 0.000146749 2 6 0.000360343 -0.002264564 0.000030311 3 6 0.000823628 0.000594544 0.000113062 4 6 -0.000347492 -0.000069086 0.000313401 5 6 -0.000489608 -0.000837290 0.000087166 6 6 0.001007216 0.000792025 -0.001020185 7 6 -0.002050476 0.004390517 -0.000184731 8 6 0.000777706 0.000515898 0.001064911 9 6 0.000135540 0.000002235 0.000204949 10 6 0.000238950 -0.000037454 0.000085128 11 1 -0.000064742 -0.000013785 0.000001578 12 1 -0.000138460 0.000019553 -0.000089651 13 1 0.000574316 -0.000360919 -0.000086017 14 1 -0.000073063 0.000006521 0.000169917 15 7 0.004437229 -0.002461951 -0.001121125 16 8 -0.000717379 0.002134570 -0.002260159 17 8 -0.002881955 -0.000697845 0.002897607 18 1 -0.001018430 -0.003481457 0.000595228 19 1 -0.000023731 -0.000251739 -0.000070111 20 1 0.000200940 0.000381355 -0.000137528 21 1 0.000056637 0.000121569 -0.000114173 22 8 -0.000681458 0.000437817 -0.000218164 23 1 0.000088348 -0.000035054 -0.000084751 24 1 0.000024924 0.000134183 -0.000323412 ------------------------------------------------------------------- Cartesian Forces: Max 0.004437229 RMS 0.001215714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003952587 RMS 0.000681755 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 7 9 10 11 DE= -2.76D-04 DEPred=-3.59D-04 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3668D-01 Trust test= 7.69D-01 RLast= 1.46D-01 DXMaxT set to 4.37D-01 ITU= 1 1 -1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00392 0.00676 0.00761 0.01039 Eigenvalues --- 0.01187 0.01495 0.01676 0.01921 0.02214 Eigenvalues --- 0.02639 0.02822 0.03308 0.03478 0.03706 Eigenvalues --- 0.04324 0.05024 0.05630 0.05722 0.05987 Eigenvalues --- 0.06694 0.07093 0.08076 0.08252 0.09451 Eigenvalues --- 0.09465 0.10725 0.12285 0.15477 0.15958 Eigenvalues --- 0.16050 0.18635 0.18968 0.19635 0.20883 Eigenvalues --- 0.21861 0.22168 0.23682 0.24424 0.24691 Eigenvalues --- 0.25034 0.25534 0.26220 0.28656 0.28971 Eigenvalues --- 0.29749 0.29905 0.30788 0.31600 0.31791 Eigenvalues --- 0.31879 0.31915 0.32008 0.32040 0.32373 Eigenvalues --- 0.33214 0.33302 0.34286 0.34694 0.43533 Eigenvalues --- 0.48578 0.50686 0.52170 0.55155 0.82575 Eigenvalues --- 0.97687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-3.07990816D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.70046 -0.70046 Iteration 1 RMS(Cart)= 0.03165727 RMS(Int)= 0.00119100 Iteration 2 RMS(Cart)= 0.00126239 RMS(Int)= 0.00006208 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00006206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85404 0.00042 -0.00063 0.00014 -0.00045 2.85358 R2 2.89919 0.00004 -0.00040 0.00011 -0.00028 2.89891 R3 2.06618 -0.00003 0.00044 -0.00046 -0.00002 2.06616 R4 2.08101 0.00021 -0.00019 0.00061 0.00042 2.08143 R5 2.88154 0.00070 0.00072 0.00250 0.00325 2.88479 R6 2.28978 0.00044 -0.00005 -0.00000 -0.00005 2.28973 R7 2.66059 0.00020 -0.00117 -0.00025 -0.00140 2.65919 R8 2.62400 -0.00056 0.00033 0.00059 0.00090 2.62491 R9 2.67648 0.00039 -0.00059 0.00172 0.00117 2.67764 R10 2.05812 -0.00010 -0.00012 -0.00010 -0.00022 2.05790 R11 2.57070 0.00063 -0.00403 0.00379 -0.00022 2.57048 R12 2.05058 -0.00016 -0.00011 -0.00021 -0.00032 2.05026 R13 2.81350 -0.00117 -0.00253 0.00028 -0.00227 2.81123 R14 2.05205 -0.00004 -0.00037 -0.00012 -0.00050 2.05155 R15 2.85739 -0.00235 0.00482 -0.00747 -0.00269 2.85470 R16 2.94813 0.00140 0.01159 0.00499 0.01659 2.96472 R17 2.09968 -0.00361 0.00209 -0.00654 -0.00445 2.09523 R18 2.82259 -0.00037 -0.00025 -0.00084 -0.00113 2.82145 R19 2.90889 -0.00015 -0.00105 -0.00027 -0.00135 2.90754 R20 2.06620 0.00067 -0.00069 0.00156 0.00088 2.06707 R21 2.08964 -0.00005 0.00029 0.00033 0.00062 2.09026 R22 2.07191 0.00002 0.00019 -0.00001 0.00018 2.07209 R23 2.06565 0.00008 0.00022 0.00000 0.00022 2.06587 R24 2.30594 -0.00316 -0.00047 -0.00308 -0.00355 2.30240 R25 2.30297 -0.00395 0.00711 -0.01201 -0.00489 2.29807 A1 1.95523 -0.00013 0.00070 -0.00372 -0.00300 1.95222 A2 1.88805 0.00005 0.00262 -0.00147 0.00112 1.88918 A3 1.86817 0.00029 -0.00387 0.00578 0.00192 1.87009 A4 1.96330 -0.00012 -0.00001 -0.00003 -0.00005 1.96326 A5 1.92297 -0.00004 0.00007 -0.00033 -0.00027 1.92270 A6 1.86123 -0.00002 0.00031 0.00024 0.00056 1.86179 A7 2.03642 -0.00003 0.00175 -0.00257 -0.00108 2.03535 A8 2.18046 -0.00064 -0.00139 0.00119 -0.00058 2.17989 A9 2.06630 0.00067 0.00066 0.00125 0.00154 2.06783 A10 2.04067 0.00082 -0.00220 0.00211 -0.00010 2.04056 A11 2.13402 -0.00049 0.00191 -0.00240 -0.00046 2.13356 A12 2.10849 -0.00034 0.00039 0.00027 0.00057 2.10906 A13 2.15874 -0.00050 -0.00015 -0.00124 -0.00140 2.15734 A14 2.02743 0.00017 -0.00007 0.00076 0.00066 2.02809 A15 2.09692 0.00033 0.00039 0.00045 0.00081 2.09773 A16 2.07158 0.00002 0.00029 -0.00005 0.00021 2.07178 A17 2.09345 0.00016 0.00015 0.00015 0.00029 2.09374 A18 2.11702 -0.00018 -0.00011 -0.00001 -0.00014 2.11687 A19 2.11466 -0.00040 0.00231 -0.00036 0.00177 2.11643 A20 2.12340 0.00026 -0.00034 0.00072 0.00030 2.12370 A21 2.04446 0.00014 -0.00151 0.00008 -0.00150 2.04295 A22 2.05348 0.00050 -0.00138 0.00205 0.00056 2.05404 A23 1.91155 0.00068 -0.00890 0.00278 -0.00609 1.90546 A24 1.86683 -0.00005 0.00189 0.00535 0.00713 1.87396 A25 1.96338 -0.00122 0.00920 -0.01041 -0.00117 1.96221 A26 1.84353 0.00016 0.00648 0.00340 0.00988 1.85341 A27 1.80381 -0.00013 -0.00775 -0.00282 -0.01062 1.79320 A28 2.05257 0.00071 -0.00082 0.00199 0.00107 2.05364 A29 2.10713 0.00063 -0.00432 0.00325 -0.00107 2.10606 A30 2.12091 -0.00133 0.00496 -0.00455 0.00049 2.12140 A31 1.96536 -0.00001 0.00147 0.00225 0.00367 1.96902 A32 1.93375 -0.00002 -0.00118 -0.00058 -0.00174 1.93201 A33 1.86206 -0.00015 -0.00059 -0.00280 -0.00339 1.85867 A34 1.95399 0.00008 -0.00059 0.00237 0.00180 1.95579 A35 1.91602 0.00004 0.00213 -0.00165 0.00049 1.91651 A36 1.82503 0.00005 -0.00138 -0.00009 -0.00148 1.82355 A37 1.95343 -0.00003 0.00045 -0.00050 -0.00010 1.95333 A38 1.92172 -0.00008 0.00025 -0.00079 -0.00054 1.92118 A39 1.92309 -0.00003 -0.00017 0.00006 -0.00009 1.92300 A40 1.90449 0.00007 -0.00069 0.00119 0.00052 1.90502 A41 1.89640 0.00007 0.00073 -0.00015 0.00057 1.89698 A42 1.86222 -0.00000 -0.00061 0.00025 -0.00036 1.86186 A43 2.01389 0.00065 -0.00027 0.00342 0.00306 2.01695 A44 2.03614 -0.00104 0.00172 -0.00510 -0.00347 2.03267 A45 2.23310 0.00040 -0.00137 0.00184 0.00038 2.23348 D1 0.52811 0.00041 -0.01405 0.03116 0.01711 0.54522 D2 -2.61619 -0.00012 0.02571 -0.02275 0.00295 -2.61324 D3 2.70192 0.00021 -0.01172 0.02755 0.01583 2.71775 D4 -0.44237 -0.00033 0.02803 -0.02636 0.00166 -0.44071 D5 -1.58156 0.00035 -0.01202 0.03001 0.01799 -1.56357 D6 1.55734 -0.00018 0.02774 -0.02390 0.00382 1.56116 D7 -0.94040 -0.00014 0.00643 -0.01269 -0.00629 -0.94669 D8 1.18114 -0.00012 0.00603 -0.01207 -0.00607 1.17508 D9 -3.05261 -0.00019 0.00533 -0.01220 -0.00689 -3.05950 D10 -3.07181 -0.00002 0.00250 -0.00798 -0.00550 -3.07731 D11 -0.95027 -0.00000 0.00209 -0.00736 -0.00528 -0.95554 D12 1.09917 -0.00007 0.00139 -0.00749 -0.00610 1.09307 D13 1.13725 0.00011 0.00206 -0.00805 -0.00599 1.13126 D14 -3.02440 0.00013 0.00166 -0.00743 -0.00577 -3.03017 D15 -0.97496 0.00006 0.00096 -0.00756 -0.00659 -0.98155 D16 3.06439 -0.00038 0.00249 -0.02207 -0.01954 3.04485 D17 -0.08029 -0.00043 0.01282 -0.02994 -0.01709 -0.09737 D18 -0.07468 0.00012 -0.03448 0.02818 -0.00632 -0.08100 D19 3.06382 0.00007 -0.02415 0.02031 -0.00386 3.05995 D20 3.14023 -0.00013 0.01303 -0.00723 0.00577 -3.13718 D21 0.01362 -0.00017 0.00388 -0.00462 -0.00076 0.01286 D22 0.00168 -0.00008 0.00284 0.00052 0.00335 0.00503 D23 -3.12493 -0.00013 -0.00631 0.00313 -0.00318 -3.12811 D24 3.10712 0.00019 -0.00506 0.01647 0.01142 3.11854 D25 0.04146 0.00014 -0.00264 0.00650 0.00385 0.04531 D26 -0.03768 0.00014 0.00565 0.00831 0.01397 -0.02371 D27 -3.10334 0.00009 0.00806 -0.00167 0.00640 -3.09694 D28 -0.03238 -0.00006 -0.00710 0.00390 -0.00321 -0.03559 D29 -3.12325 -0.00010 -0.01377 0.00202 -0.01175 -3.13501 D30 3.09367 -0.00001 0.00239 0.00120 0.00357 3.09724 D31 0.00280 -0.00006 -0.00429 -0.00068 -0.00498 -0.00218 D32 0.09951 0.00008 0.00268 -0.01755 -0.01488 0.08463 D33 -3.08269 0.00033 0.01418 -0.00438 0.00983 -3.07286 D34 -3.09351 0.00014 0.00945 -0.01564 -0.00620 -3.09972 D35 0.00747 0.00038 0.02096 -0.00246 0.01850 0.02598 D36 -0.13396 -0.00004 0.00558 0.02593 0.03152 -0.10244 D37 -2.40457 0.00059 0.00226 0.03640 0.03864 -2.36593 D38 1.93494 0.00045 0.01452 0.03570 0.05024 1.98518 D39 3.04647 -0.00028 -0.00546 0.01331 0.00787 3.05434 D40 0.77586 0.00035 -0.00877 0.02378 0.01500 0.79085 D41 -1.16781 0.00021 0.00348 0.02309 0.02659 -1.14122 D42 0.09962 -0.00003 -0.00975 -0.02060 -0.03035 0.06927 D43 -3.11854 0.00011 -0.01259 -0.01019 -0.02279 -3.14132 D44 2.34600 0.00024 -0.01493 -0.02500 -0.03995 2.30606 D45 -0.87215 0.00038 -0.01778 -0.01458 -0.03238 -0.90453 D46 -1.98162 -0.00040 -0.01622 -0.03131 -0.04750 -2.02913 D47 1.08341 -0.00026 -0.01906 -0.02089 -0.03994 1.04347 D48 0.38387 0.00033 -0.02100 -0.07363 -0.09472 0.28915 D49 -2.74810 -0.00071 -0.00226 -0.08943 -0.09177 -2.83987 D50 -1.93448 0.00008 -0.01919 -0.06993 -0.08910 -2.02358 D51 1.21673 -0.00097 -0.00044 -0.08572 -0.08615 1.13058 D52 2.36867 0.00050 -0.02654 -0.06777 -0.09425 2.27441 D53 -0.76330 -0.00055 -0.00780 -0.08357 -0.09130 -0.85460 D54 -0.45345 0.00011 -0.00609 0.01289 0.00681 -0.44664 D55 -2.65700 0.00003 -0.00551 0.00845 0.00294 -2.65405 D56 1.64964 0.00006 -0.00298 0.01035 0.00735 1.65700 D57 2.76708 -0.00003 -0.00332 0.00222 -0.00107 2.76601 D58 0.56353 -0.00011 -0.00274 -0.00222 -0.00494 0.55859 D59 -1.41301 -0.00009 -0.00021 -0.00032 -0.00053 -1.41355 D60 0.90217 -0.00013 0.00523 -0.00987 -0.00467 0.89750 D61 -1.22926 -0.00006 0.00510 -0.00937 -0.00428 -1.23354 D62 3.02976 -0.00014 0.00580 -0.01023 -0.00445 3.02531 D63 3.09479 -0.00010 0.00434 -0.00696 -0.00263 3.09216 D64 0.96336 -0.00004 0.00421 -0.00646 -0.00224 0.96112 D65 -1.06081 -0.00011 0.00491 -0.00732 -0.00241 -1.06322 D66 -1.16963 0.00004 0.00362 -0.00669 -0.00308 -1.17271 D67 2.98212 0.00010 0.00349 -0.00618 -0.00269 2.97943 D68 0.95796 0.00003 0.00419 -0.00705 -0.00286 0.95510 Item Value Threshold Converged? Maximum Force 0.003953 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.199179 0.001800 NO RMS Displacement 0.031604 0.001200 NO Predicted change in Energy=-1.644861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079566 0.066822 -0.074806 2 6 0 -0.146706 -0.052342 1.429039 3 6 0 1.185311 -0.058796 2.174752 4 6 0 1.128274 -0.048336 3.580739 5 6 0 2.275624 -0.047353 4.412200 6 6 0 3.504078 -0.099437 3.830446 7 6 0 3.660888 -0.049181 2.351949 8 6 0 2.405768 -0.074992 1.511686 9 6 0 2.462959 -0.028728 0.020450 10 6 0 1.189443 -0.581368 -0.642910 11 1 0 1.152730 -1.668079 -0.501366 12 1 0 1.251912 -0.407267 -1.720361 13 1 0 3.365981 -0.524489 -0.347348 14 1 0 2.598664 1.033707 -0.255805 15 7 0 4.701533 -1.135608 1.906906 16 8 0 4.944148 -1.999861 2.730704 17 8 0 5.176246 -1.007826 0.794617 18 1 0 4.178146 0.900178 2.106021 19 1 0 4.412455 -0.164601 4.421380 20 1 0 2.162822 -0.045213 5.491268 21 1 0 0.132493 -0.049002 4.021570 22 8 0 -1.170091 -0.124943 2.073680 23 1 0 -0.992845 -0.364598 -0.493433 24 1 0 -0.097953 1.141244 -0.316587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510052 0.000000 3 C 2.583835 1.526565 0.000000 4 C 3.851642 2.501081 1.407182 0.000000 5 C 5.068843 3.842780 2.488993 1.416947 0.000000 6 C 5.302937 4.370034 2.849501 2.389437 1.360239 7 C 4.460223 3.917850 2.481930 2.814971 2.482659 8 C 2.951940 2.553912 1.389041 2.431806 2.903563 9 C 2.546102 2.965642 2.504857 3.802292 4.395783 10 C 1.534039 2.521535 2.865715 4.257591 5.197990 11 H 2.170343 2.832950 3.122893 4.391782 5.294409 12 H 2.169204 3.464221 3.911237 5.314676 6.227827 13 H 3.506525 3.964523 3.366479 4.545759 4.906102 14 H 2.853164 3.399303 3.016412 4.248757 4.802428 15 N 5.313373 4.990716 3.687151 4.092928 3.653195 16 O 6.113899 5.603924 4.266811 4.369428 3.709547 17 O 5.434549 5.445114 4.328163 5.006913 4.735296 18 H 4.855780 4.479949 3.143473 3.517981 3.136219 19 H 6.359835 5.454600 3.933573 3.392056 2.140066 20 H 6.001836 4.672866 3.457599 2.172653 1.084950 21 H 4.103497 2.607524 2.125855 1.088996 2.178441 22 O 2.417025 1.211672 2.358497 2.749468 4.165050 23 H 1.093367 2.123524 3.457903 4.604134 5.903284 24 H 1.101444 2.115238 3.048547 4.255336 5.422920 6 7 8 9 10 6 C 0.000000 7 C 1.487639 0.000000 8 C 2.565839 1.510640 0.000000 9 C 3.950316 2.621324 1.493050 0.000000 10 C 5.059714 3.919240 2.525500 1.538603 0.000000 11 H 5.172433 4.129539 2.856643 2.162513 1.096505 12 H 5.998206 4.745008 3.447886 2.154147 1.093212 13 H 4.201631 2.756645 2.140109 1.093849 2.197250 14 H 4.336039 3.016843 2.095339 1.106119 2.178123 15 N 2.491496 1.568862 2.559618 3.129715 4.375331 16 O 2.625804 2.365452 3.410938 4.169790 5.243206 17 O 3.582957 2.374993 3.009970 2.986619 4.259453 18 H 2.104101 1.108746 2.108439 2.855581 4.322493 19 H 1.085633 2.204705 3.535696 4.815308 6.017353 20 H 2.135471 3.478440 3.987102 5.479070 6.234025 21 H 3.377374 3.903487 3.386440 4.630383 4.812270 22 O 4.993469 4.839580 3.620096 4.174213 3.627063 23 H 6.244082 5.463783 3.956633 3.509910 2.198117 24 H 5.631324 4.760996 3.330230 2.835612 2.175148 11 12 13 14 15 11 H 0.000000 12 H 1.756540 0.000000 13 H 2.495996 2.523528 0.000000 14 H 3.074195 2.456638 1.739290 0.000000 15 N 4.321724 5.058402 2.690507 3.715549 0.000000 16 O 4.993116 5.998412 3.760550 4.860357 1.218376 17 O 4.278338 4.699593 2.194255 3.451836 1.216087 18 H 4.748426 4.991338 2.950985 2.844436 2.111399 19 H 6.092592 6.911505 4.895447 5.157697 2.710904 20 H 6.290122 7.277942 5.980529 5.863691 4.525667 21 H 4.911135 5.860992 5.456096 5.054721 5.150597 22 O 3.795738 4.510050 5.157224 4.579573 5.960304 23 H 2.510502 2.558536 4.364204 3.861433 6.227522 24 H 3.080690 2.488093 3.843755 2.699446 5.758737 16 17 18 19 20 16 O 0.000000 17 O 2.187793 0.000000 18 H 3.063857 2.521203 0.000000 19 H 2.551326 3.801029 2.559208 0.000000 20 H 4.379170 5.662674 4.051566 2.493945 0.000000 21 H 5.350160 6.063994 4.575760 4.300150 2.506444 22 O 6.428912 6.533871 5.445692 6.056244 4.774366 23 H 6.951046 6.334864 5.924185 7.308397 6.773248 24 H 6.676475 5.802625 4.920586 6.670634 6.344286 21 22 23 24 21 H 0.000000 22 O 2.344519 0.000000 23 H 4.663823 2.584361 0.000000 24 H 4.504376 2.909654 1.760587 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 -2.812779 -1.134320 -0.059893 2 6 0 -2.432993 0.311311 0.154983 3 6 0 -0.968295 0.675063 -0.074673 4 6 0 -0.630385 2.038685 0.006034 5 6 0 0.682983 2.533994 -0.187542 6 6 0 1.686979 1.647683 -0.425651 7 6 0 1.411516 0.195097 -0.590530 8 6 0 -0.001239 -0.283077 -0.350725 9 6 0 -0.373370 -1.722125 -0.491640 10 6 0 -1.656391 -2.084582 0.276332 11 1 0 -1.450149 -2.060271 1.352992 12 1 0 -1.931389 -3.114223 0.032755 13 1 0 0.466108 -2.367225 -0.216637 14 1 0 -0.519575 -1.904269 -1.572819 15 7 0 2.468372 -0.625979 0.228138 16 8 0 3.087535 0.003517 1.067669 17 8 0 2.580531 -1.802549 -0.058170 18 1 0 1.654157 -0.070885 -1.639194 19 1 0 2.720153 1.967942 -0.518309 20 1 0 0.878390 3.598040 -0.105453 21 1 0 -1.444884 2.722894 0.239189 22 8 0 -3.203124 1.190094 0.475589 23 1 0 -3.710395 -1.343444 0.528327 24 1 0 -3.096709 -1.241578 -1.118694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1361877 0.5765043 0.4097433 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 882.2572765167 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= 5.09D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999980 0.001682 -0.001391 0.005931 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.100849503 A.U. after 15 cycles NFock= 15 Conv=0.19D-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 -0.000181680 0.000336018 0.000001417 2 6 0.000564543 -0.000272583 0.000304726 3 6 0.000139240 0.000022909 -0.000533295 4 6 -0.000029664 0.000358280 0.000608784 5 6 -0.000654776 -0.000031967 -0.000117568 6 6 0.000796156 -0.000362398 -0.000555750 7 6 -0.001708299 0.003781234 0.000067279 8 6 -0.000041632 -0.000352339 0.000937100 9 6 0.000316559 0.000389808 -0.000008516 10 6 0.000218030 -0.000014776 -0.000126647 11 1 -0.000012143 0.000013425 0.000007694 12 1 -0.000076681 0.000012020 -0.000026177 13 1 0.000070572 -0.000246758 0.000017435 14 1 -0.000071651 0.000004948 0.000075937 15 7 0.002847264 -0.002207144 -0.000657221 16 8 -0.000708960 0.001259969 -0.001488687 17 8 -0.000586006 -0.000349736 0.001242955 18 1 -0.000756449 -0.002460991 0.000380682 19 1 -0.000086510 0.000322831 0.000102818 20 1 0.000143536 0.000121968 -0.000042431 21 1 0.000024107 -0.000120491 -0.000033004 22 8 -0.000288911 -0.000179962 -0.000042243 23 1 0.000076466 -0.000032067 -0.000041973 24 1 0.000006889 0.000007800 -0.000073317 ------------------------------------------------------------------- Cartesian Forces: Max 0.003781234 RMS 0.000819780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002544747 RMS 0.000398223 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 10 11 12 DE= -1.95D-04 DEPred=-1.64D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 7.3441D-01 7.8330D-01 Trust test= 1.18D+00 RLast= 2.61D-01 DXMaxT set to 7.34D-01 ITU= 1 1 1 -1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00183 0.00367 0.00677 0.00759 0.00956 Eigenvalues --- 0.01186 0.01514 0.01636 0.02025 0.02223 Eigenvalues --- 0.02654 0.02893 0.03292 0.03464 0.03714 Eigenvalues --- 0.04327 0.05023 0.05544 0.05631 0.05992 Eigenvalues --- 0.06641 0.07089 0.08073 0.08247 0.09414 Eigenvalues --- 0.09500 0.10704 0.12288 0.15494 0.15992 Eigenvalues --- 0.16040 0.18489 0.18937 0.19318 0.20900 Eigenvalues --- 0.21392 0.22148 0.23718 0.24405 0.24622 Eigenvalues --- 0.24860 0.25309 0.26179 0.28045 0.28734 Eigenvalues --- 0.29030 0.29768 0.30813 0.31203 0.31854 Eigenvalues --- 0.31882 0.31945 0.32006 0.32042 0.32105 Eigenvalues --- 0.33191 0.33299 0.34468 0.34814 0.43260 Eigenvalues --- 0.47233 0.50757 0.51097 0.54978 0.78837 Eigenvalues --- 0.97609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.94544379D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.39707 0.14147 -0.53854 Iteration 1 RMS(Cart)= 0.03084011 RMS(Int)= 0.00040710 Iteration 2 RMS(Cart)= 0.00054804 RMS(Int)= 0.00007278 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85358 0.00028 -0.00066 0.00082 0.00019 2.85377 R2 2.89891 0.00007 -0.00042 0.00071 0.00032 2.89923 R3 2.06616 -0.00004 0.00033 -0.00048 -0.00015 2.06601 R4 2.08143 0.00002 0.00002 0.00018 0.00020 2.08162 R5 2.88479 -0.00016 0.00184 0.00045 0.00230 2.88709 R6 2.28973 0.00023 -0.00006 0.00018 0.00013 2.28986 R7 2.65919 0.00034 -0.00146 0.00084 -0.00055 2.65864 R8 2.62491 -0.00035 0.00061 -0.00021 0.00035 2.62525 R9 2.67764 -0.00015 0.00001 0.00065 0.00076 2.67840 R10 2.05790 -0.00004 -0.00018 -0.00008 -0.00026 2.05764 R11 2.57048 0.00048 -0.00318 0.00325 0.00010 2.57058 R12 2.05026 -0.00006 -0.00021 -0.00017 -0.00038 2.04988 R13 2.81123 -0.00040 -0.00284 0.00062 -0.00229 2.80894 R14 2.05155 -0.00004 -0.00048 -0.00008 -0.00056 2.05098 R15 2.85470 -0.00104 0.00264 -0.00607 -0.00353 2.85117 R16 2.96472 0.00218 0.01550 0.00794 0.02344 2.98816 R17 2.09523 -0.00254 -0.00016 -0.00990 -0.01006 2.08517 R18 2.82145 -0.00007 -0.00064 -0.00027 -0.00095 2.82050 R19 2.90754 -0.00013 -0.00134 -0.00011 -0.00145 2.90609 R20 2.06707 0.00016 -0.00018 0.00081 0.00063 2.06770 R21 2.09026 -0.00002 0.00047 0.00010 0.00057 2.09083 R22 2.07209 -0.00001 0.00022 -0.00013 0.00009 2.07218 R23 2.06587 0.00002 0.00025 -0.00010 0.00015 2.06603 R24 2.30240 -0.00204 -0.00177 -0.00339 -0.00515 2.29724 R25 2.29807 -0.00140 0.00353 -0.00779 -0.00426 2.29381 A1 1.95222 -0.00004 -0.00065 -0.00108 -0.00171 1.95052 A2 1.88918 0.00006 0.00246 -0.00109 0.00135 1.89052 A3 1.87009 0.00005 -0.00222 0.00321 0.00099 1.87108 A4 1.96326 -0.00010 -0.00003 -0.00077 -0.00079 1.96246 A5 1.92270 0.00003 -0.00005 -0.00018 -0.00025 1.92245 A6 1.86179 0.00001 0.00046 0.00015 0.00062 1.86241 A7 2.03535 0.00001 0.00092 -0.00143 -0.00063 2.03472 A8 2.17989 -0.00022 -0.00129 0.00068 -0.00076 2.17913 A9 2.06783 0.00020 0.00112 0.00038 0.00136 2.06920 A10 2.04056 0.00028 -0.00174 0.00182 0.00017 2.04073 A11 2.13356 -0.00015 0.00129 -0.00179 -0.00052 2.13304 A12 2.10906 -0.00013 0.00052 -0.00003 0.00034 2.10941 A13 2.15734 -0.00031 -0.00067 -0.00125 -0.00198 2.15535 A14 2.02809 0.00013 0.00020 0.00087 0.00105 2.02914 A15 2.09773 0.00017 0.00063 0.00036 0.00096 2.09869 A16 2.07178 0.00008 0.00030 0.00053 0.00074 2.07252 A17 2.09374 0.00010 0.00023 0.00061 0.00083 2.09457 A18 2.11687 -0.00018 -0.00014 -0.00113 -0.00128 2.11559 A19 2.11643 -0.00015 0.00248 -0.00065 0.00144 2.11787 A20 2.12370 -0.00006 -0.00014 -0.00081 -0.00101 2.12269 A21 2.04295 0.00021 -0.00176 0.00149 -0.00033 2.04262 A22 2.05404 0.00007 -0.00083 0.00152 0.00037 2.05441 A23 1.90546 0.00026 -0.00926 0.00272 -0.00645 1.89901 A24 1.87396 -0.00002 0.00428 0.00229 0.00641 1.88038 A25 1.96221 -0.00027 0.00661 -0.00692 -0.00020 1.96201 A26 1.85341 0.00016 0.00891 0.00362 0.01257 1.86598 A27 1.79320 -0.00022 -0.01017 -0.00342 -0.01365 1.77954 A28 2.05364 0.00043 -0.00021 0.00206 0.00157 2.05521 A29 2.10606 0.00031 -0.00374 0.00306 -0.00063 2.10544 A30 2.12140 -0.00074 0.00401 -0.00497 -0.00074 2.12066 A31 1.96902 -0.00007 0.00259 0.00103 0.00356 1.97258 A32 1.93201 0.00005 -0.00160 -0.00092 -0.00249 1.92952 A33 1.85867 -0.00005 -0.00180 -0.00109 -0.00290 1.85577 A34 1.95579 -0.00004 0.00026 0.00005 0.00034 1.95612 A35 1.91651 0.00005 0.00183 -0.00061 0.00124 1.91775 A36 1.82355 0.00008 -0.00165 0.00150 -0.00017 1.82338 A37 1.95333 -0.00005 0.00031 0.00041 0.00070 1.95403 A38 1.92118 -0.00004 -0.00002 -0.00108 -0.00111 1.92007 A39 1.92300 0.00001 -0.00017 0.00008 -0.00007 1.92293 A40 1.90502 0.00000 -0.00032 -0.00004 -0.00034 1.90467 A41 1.89698 0.00008 0.00079 0.00042 0.00120 1.89818 A42 1.86186 -0.00000 -0.00061 0.00021 -0.00040 1.86146 A43 2.01695 -0.00017 0.00101 -0.00004 0.00088 2.01783 A44 2.03267 0.00025 -0.00006 -0.00074 -0.00088 2.03179 A45 2.23348 -0.00007 -0.00091 0.00099 0.00001 2.23349 D1 0.54522 0.00012 -0.00400 0.01734 0.01333 0.55855 D2 -2.61324 0.00006 0.02093 -0.00940 0.01152 -2.60172 D3 2.71775 0.00001 -0.00273 0.01486 0.01213 2.72989 D4 -0.44071 -0.00005 0.02221 -0.01188 0.01032 -0.43039 D5 -1.56357 0.00007 -0.00210 0.01612 0.01402 -1.54955 D6 1.56116 0.00002 0.02284 -0.01062 0.01220 1.57336 D7 -0.94669 0.00003 0.00245 -0.00373 -0.00131 -0.94799 D8 1.17508 -0.00003 0.00222 -0.00426 -0.00205 1.17303 D9 -3.05950 -0.00005 0.00136 -0.00460 -0.00325 -3.06275 D10 -3.07731 0.00004 -0.00026 -0.00095 -0.00123 -3.07853 D11 -0.95554 -0.00001 -0.00049 -0.00147 -0.00197 -0.95751 D12 1.09307 -0.00003 -0.00135 -0.00182 -0.00317 1.08990 D13 1.13126 0.00009 -0.00079 -0.00052 -0.00132 1.12994 D14 -3.03017 0.00003 -0.00102 -0.00104 -0.00206 -3.03223 D15 -0.98155 0.00001 -0.00188 -0.00139 -0.00327 -0.98482 D16 3.04485 -0.00023 -0.00585 -0.01747 -0.02330 3.02155 D17 -0.09737 -0.00019 0.00307 -0.02133 -0.01824 -0.11562 D18 -0.08100 -0.00017 -0.02902 0.00747 -0.02158 -0.10259 D19 3.05995 -0.00014 -0.02010 0.00361 -0.01652 3.04343 D20 -3.13718 -0.00000 0.01231 -0.00063 0.01167 -3.12552 D21 0.01286 0.00002 0.00268 0.00234 0.00500 0.01786 D22 0.00503 -0.00004 0.00351 0.00317 0.00668 0.01171 D23 -3.12811 -0.00001 -0.00611 0.00614 0.00002 -3.12810 D24 3.11854 0.00007 0.00065 0.01200 0.01264 3.13118 D25 0.04531 0.00015 -0.00050 0.00969 0.00919 0.05450 D26 -0.02371 0.00011 0.00989 0.00800 0.01790 -0.00581 D27 -3.09694 0.00018 0.00874 0.00569 0.01444 -3.08250 D28 -0.03559 -0.00008 -0.00673 0.00180 -0.00496 -0.04055 D29 -3.13501 -0.00006 -0.01526 0.00172 -0.01357 3.13461 D30 3.09724 -0.00011 0.00325 -0.00128 0.00196 3.09920 D31 -0.00218 -0.00009 -0.00527 -0.00136 -0.00665 -0.00883 D32 0.08463 0.00011 -0.00385 -0.01825 -0.02213 0.06250 D33 -3.07286 -0.00001 0.01481 -0.01621 -0.00141 -3.07427 D34 -3.09972 0.00009 0.00480 -0.01812 -0.01336 -3.11308 D35 0.02598 -0.00002 0.02346 -0.01609 0.00736 0.03334 D36 -0.10244 -0.00003 0.01680 0.02882 0.04564 -0.05680 D37 -2.36593 0.00006 0.01708 0.03478 0.05182 -2.31411 D38 1.98518 0.00020 0.03111 0.03634 0.06748 2.05267 D39 3.05434 0.00008 -0.00107 0.02689 0.02583 3.08018 D40 0.79085 0.00017 -0.00079 0.03286 0.03202 0.82287 D41 -1.14122 0.00031 0.01324 0.03442 0.04768 -1.09353 D42 0.06927 -0.00006 -0.01955 -0.02292 -0.04245 0.02681 D43 -3.14132 -0.00009 -0.01873 -0.02025 -0.03896 3.10290 D44 2.30606 0.00010 -0.02734 -0.02437 -0.05175 2.25431 D45 -0.90453 0.00007 -0.02652 -0.02171 -0.04826 -0.95279 D46 -2.02913 -0.00019 -0.03133 -0.02968 -0.06098 -2.09011 D47 1.04347 -0.00023 -0.03051 -0.02702 -0.05749 0.98598 D48 0.28915 0.00029 -0.05376 0.03073 -0.02321 0.26594 D49 -2.83987 -0.00007 -0.03817 0.01454 -0.02381 -2.86368 D50 -2.02358 0.00021 -0.05013 0.03214 -0.01792 -2.04150 D51 1.13058 -0.00015 -0.03454 0.01595 -0.01852 1.11206 D52 2.27441 0.00027 -0.05783 0.03277 -0.02494 2.24947 D53 -0.85460 -0.00010 -0.04225 0.01658 -0.02554 -0.88015 D54 -0.44664 -0.00004 -0.00197 0.00477 0.00279 -0.44385 D55 -2.65405 0.00003 -0.00307 0.00463 0.00157 -2.65249 D56 1.65700 -0.00006 0.00063 0.00390 0.00450 1.66150 D57 2.76601 -0.00001 -0.00298 0.00207 -0.00089 2.76512 D58 0.55859 0.00006 -0.00407 0.00194 -0.00211 0.55648 D59 -1.41355 -0.00003 -0.00037 0.00120 0.00082 -1.41272 D60 0.89750 -0.00010 0.00217 -0.00823 -0.00608 0.89142 D61 -1.23354 -0.00002 0.00222 -0.00711 -0.00490 -1.23844 D62 3.02531 -0.00006 0.00269 -0.00757 -0.00489 3.02041 D63 3.09216 -0.00012 0.00230 -0.00861 -0.00632 3.08584 D64 0.96112 -0.00004 0.00235 -0.00748 -0.00514 0.95598 D65 -1.06322 -0.00009 0.00282 -0.00795 -0.00513 -1.06836 D66 -1.17271 -0.00002 0.00156 -0.00710 -0.00555 -1.17826 D67 2.97943 0.00006 0.00161 -0.00598 -0.00437 2.97507 D68 0.95510 0.00001 0.00208 -0.00644 -0.00436 0.95073 Item Value Threshold Converged? Maximum Force 0.002545 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.175587 0.001800 NO RMS Displacement 0.030840 0.001200 NO Predicted change in Energy=-9.917853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082894 0.066976 -0.072299 2 6 0 -0.146749 -0.082053 1.429123 3 6 0 1.186891 -0.072396 2.174393 4 6 0 1.131068 -0.060485 3.580126 5 6 0 2.280905 -0.031565 4.408324 6 6 0 3.508940 -0.062556 3.824060 7 6 0 3.662475 -0.046271 2.345672 8 6 0 2.406739 -0.069898 1.509631 9 6 0 2.460594 -0.006709 0.019396 10 6 0 1.192150 -0.558956 -0.652183 11 1 0 1.165221 -1.648178 -0.528508 12 1 0 1.251344 -0.367012 -1.726867 13 1 0 3.367737 -0.492035 -0.353139 14 1 0 2.590596 1.060455 -0.242184 15 7 0 4.686843 -1.175820 1.927111 16 8 0 4.928089 -2.008506 2.779306 17 8 0 5.144845 -1.100743 0.805512 18 1 0 4.211241 0.871889 2.074781 19 1 0 4.418916 -0.104655 4.414079 20 1 0 2.172001 -0.017086 5.487493 21 1 0 0.136449 -0.076568 4.022938 22 8 0 -1.168611 -0.188051 2.071676 23 1 0 -0.991628 -0.365441 -0.499495 24 1 0 -0.110846 1.145590 -0.294154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510151 0.000000 3 C 2.584455 1.527782 0.000000 4 C 3.850995 2.502018 1.406891 0.000000 5 C 5.066877 3.843395 2.487766 1.417347 0.000000 6 C 5.300912 4.370374 2.848404 2.390353 1.360293 7 C 4.459507 3.918103 2.481639 2.816399 2.482637 8 C 2.952882 2.554786 1.389224 2.431949 2.901676 9 C 2.546207 2.965003 2.504125 3.801227 4.392675 10 C 1.534208 2.520302 2.868153 4.262000 5.203101 11 H 2.169717 2.829546 3.128775 4.404862 5.313238 12 H 2.169362 3.463545 3.912900 5.317198 6.230015 13 H 3.506882 3.961837 3.364610 4.545272 4.905585 14 H 2.857169 3.404651 3.015556 4.242261 4.787028 15 N 5.319077 4.980756 3.678091 4.076760 3.640642 16 O 6.127743 5.593586 4.255702 4.342058 3.683691 17 O 5.428018 5.424720 4.312393 4.989091 4.724992 18 H 4.868001 4.507655 3.169903 3.552866 3.160356 19 H 6.357935 5.454885 3.932329 3.392252 2.139268 20 H 6.000243 4.674526 3.456896 2.173356 1.084747 21 H 4.103619 2.609235 2.126162 1.088856 2.179275 22 O 2.416702 1.211739 2.360576 2.753220 4.169361 23 H 1.093288 2.124547 3.461431 4.608920 5.908268 24 H 1.101548 2.116147 3.043244 4.243467 5.405503 6 7 8 9 10 6 C 0.000000 7 C 1.486428 0.000000 8 C 2.563490 1.508773 0.000000 9 C 3.946849 2.618711 1.492546 0.000000 10 C 5.064650 3.918225 2.527418 1.537837 0.000000 11 H 5.191537 4.130774 2.861179 2.161622 1.096551 12 H 6.000185 4.743628 3.449367 2.154423 1.093294 13 H 4.201593 2.751210 2.138137 1.094181 2.197062 14 H 4.317273 3.011771 2.092930 1.106419 2.178587 15 N 2.495040 1.581267 2.568312 3.156325 4.387044 16 O 2.625302 2.374907 3.424541 4.208661 5.275752 17 O 3.586872 2.383574 3.009261 3.003348 4.247612 18 H 2.103899 1.103424 2.112483 2.839244 4.312605 19 H 1.085334 2.203161 3.533536 4.812261 6.023737 20 H 2.134593 3.477557 3.985132 5.475717 6.240942 21 H 3.378379 3.904741 3.386883 4.629782 4.817049 22 O 4.996607 4.840927 3.621185 4.173232 3.623558 23 H 6.248198 5.464204 3.958893 3.509383 2.197646 24 H 5.614459 4.756802 3.327054 2.835208 2.175191 11 12 13 14 15 11 H 0.000000 12 H 1.756379 0.000000 13 H 2.493691 2.526237 0.000000 14 H 3.074145 2.456734 1.739678 0.000000 15 N 4.319145 5.080195 2.721607 3.755132 0.000000 16 O 5.023012 6.043058 3.814000 4.900183 1.215649 17 O 4.232813 4.702197 2.207060 3.506085 1.213832 18 H 4.733507 4.974775 2.909739 2.833791 2.107396 19 H 6.115403 6.914735 4.897082 5.136245 2.721064 20 H 6.313979 7.281281 5.980664 5.845128 4.510368 21 H 4.923819 5.864095 5.455629 5.050438 5.129029 22 O 3.786779 4.507454 5.152726 4.587413 5.939944 23 H 2.509632 2.556828 4.363658 3.864158 6.228175 24 H 3.080325 2.489215 3.845235 2.703283 5.774148 16 17 18 19 20 16 O 0.000000 17 O 2.183319 0.000000 18 H 3.050722 2.524666 0.000000 19 H 2.560544 3.813256 2.543439 0.000000 20 H 4.346959 5.650935 4.073744 2.491689 0.000000 21 H 5.314021 6.040265 4.615065 4.300384 2.508372 22 O 6.401918 6.503531 5.483274 6.059230 4.780871 23 H 6.963710 6.316646 5.935295 7.313358 6.780408 24 H 6.692185 5.820444 4.936314 6.652015 6.323816 21 22 23 24 21 H 0.000000 22 O 2.350114 0.000000 23 H 4.669947 2.583353 0.000000 24 H 4.493563 2.914553 1.761010 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 -2.828055 -1.102214 -0.067706 2 6 0 -2.423566 0.331988 0.177265 3 6 0 -0.956879 0.680509 -0.070691 4 6 0 -0.602582 2.039662 0.010052 5 6 0 0.712139 2.519816 -0.213184 6 6 0 1.700521 1.622751 -0.475425 7 6 0 1.411560 0.170762 -0.608454 8 6 0 -0.005818 -0.287342 -0.368499 9 6 0 -0.400494 -1.718012 -0.526955 10 6 0 -1.683767 -2.076449 0.240948 11 1 0 -1.470744 -2.076405 1.316609 12 1 0 -1.976471 -3.096883 -0.020452 13 1 0 0.432694 -2.377518 -0.266032 14 1 0 -0.552795 -1.880460 -1.610735 15 7 0 2.461046 -0.638912 0.253759 16 8 0 3.090030 0.013173 1.064294 17 8 0 2.550707 -1.826565 0.019604 18 1 0 1.677260 -0.132144 -1.635681 19 1 0 2.734029 1.932788 -0.592428 20 1 0 0.921149 3.581886 -0.142475 21 1 0 -1.404292 2.732445 0.260893 22 8 0 -3.176042 1.212620 0.533045 23 1 0 -3.724893 -1.311729 0.521414 24 1 0 -3.119175 -1.182251 -1.127070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1326905 0.5766324 0.4109873 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 882.1459450242 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= 5.13D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.001423 -0.000265 0.004677 Ang= 0.56 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) = -667.100954626 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056990 0.000263969 -0.000032717 2 6 0.000532860 0.000062493 0.000427353 3 6 -0.000505321 0.000026824 -0.000918333 4 6 0.000261490 0.000291504 0.000527584 5 6 -0.000440536 0.000609839 -0.000096556 6 6 0.000210962 -0.001777402 -0.000275785 7 6 -0.001245653 0.002861393 0.000419398 8 6 -0.000686857 -0.000934763 0.001130484 9 6 0.001092843 0.000452285 0.000070718 10 6 0.000144249 -0.000234013 -0.000265764 11 1 0.000014110 0.000011904 -0.000003230 12 1 -0.000032525 0.000040995 0.000033818 13 1 0.000192405 -0.000290888 -0.000042725 14 1 -0.000133982 -0.000046298 0.000044431 15 7 0.001023402 -0.001962110 -0.001200290 16 8 -0.000524107 0.000114400 0.000620919 17 8 -0.000277571 0.000564653 -0.000597077 18 1 0.000046025 -0.000044431 -0.000388206 19 1 0.000049445 0.000414089 0.000271422 20 1 -0.000011998 0.000093302 0.000083805 21 1 -0.000013303 -0.000206585 0.000040167 22 8 0.000207252 -0.000217666 0.000074578 23 1 0.000031815 -0.000046195 0.000055023 24 1 0.000008005 -0.000047300 0.000020984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861393 RMS 0.000629155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001533363 RMS 0.000369184 Search for a local minimum. Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.05D-04 DEPred=-9.92D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.2351D+00 5.8257D-01 Trust test= 1.06D+00 RLast= 1.94D-01 DXMaxT set to 7.34D-01 ITU= 1 1 1 1 -1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00125 0.00390 0.00674 0.00751 0.00892 Eigenvalues --- 0.01215 0.01502 0.01603 0.02148 0.02235 Eigenvalues --- 0.02653 0.02916 0.03287 0.03437 0.03788 Eigenvalues --- 0.04327 0.05023 0.05528 0.05660 0.05995 Eigenvalues --- 0.06948 0.07214 0.08097 0.08253 0.09397 Eigenvalues --- 0.09543 0.10677 0.12294 0.15504 0.15993 Eigenvalues --- 0.16043 0.18738 0.18918 0.19354 0.20642 Eigenvalues --- 0.21020 0.22142 0.23464 0.23798 0.24527 Eigenvalues --- 0.25007 0.25219 0.26366 0.28097 0.28752 Eigenvalues --- 0.29059 0.29768 0.30826 0.31774 0.31876 Eigenvalues --- 0.31921 0.31957 0.32005 0.32053 0.32753 Eigenvalues --- 0.33283 0.33505 0.34594 0.38998 0.46006 Eigenvalues --- 0.47593 0.50745 0.50900 0.55049 0.81431 Eigenvalues --- 0.97730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-1.54843070D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.46242 -0.20316 -0.00076 -0.25850 Iteration 1 RMS(Cart)= 0.02649057 RMS(Int)= 0.00037042 Iteration 2 RMS(Cart)= 0.00044590 RMS(Int)= 0.00007023 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85377 0.00035 -0.00026 0.00084 0.00060 2.85437 R2 2.89923 0.00026 -0.00007 0.00115 0.00111 2.90034 R3 2.06601 -0.00003 0.00009 -0.00019 -0.00010 2.06592 R4 2.08162 -0.00005 0.00013 -0.00013 0.00000 2.08163 R5 2.88709 -0.00091 0.00217 -0.00182 0.00034 2.88743 R6 2.28986 -0.00012 0.00003 -0.00003 -0.00000 2.28985 R7 2.65864 0.00048 -0.00105 0.00092 -0.00008 2.65856 R8 2.62525 -0.00071 0.00052 -0.00134 -0.00089 2.62436 R9 2.67840 -0.00007 0.00043 -0.00009 0.00043 2.67883 R10 2.05764 0.00003 -0.00022 0.00005 -0.00017 2.05747 R11 2.57058 0.00042 -0.00150 0.00134 -0.00012 2.57046 R12 2.04988 0.00009 -0.00030 0.00016 -0.00014 2.04974 R13 2.80894 0.00009 -0.00258 0.00041 -0.00222 2.80673 R14 2.05098 0.00017 -0.00053 0.00043 -0.00010 2.05089 R15 2.85117 -0.00153 -0.00055 -0.00485 -0.00550 2.84567 R16 2.98816 0.00137 0.01942 0.00300 0.02241 3.01057 R17 2.08517 0.00008 -0.00503 -0.00093 -0.00596 2.07920 R18 2.82050 -0.00017 -0.00083 -0.00024 -0.00109 2.81941 R19 2.90609 -0.00003 -0.00140 0.00031 -0.00109 2.90500 R20 2.06770 0.00030 0.00026 0.00090 0.00117 2.06887 R21 2.09083 -0.00007 0.00053 -0.00025 0.00028 2.09111 R22 2.07218 -0.00001 0.00016 -0.00009 0.00007 2.07225 R23 2.06603 -0.00003 0.00021 -0.00013 0.00007 2.06610 R24 2.29724 0.00025 -0.00347 -0.00013 -0.00360 2.29364 R25 2.29381 0.00048 -0.00061 -0.00058 -0.00120 2.29261 A1 1.95052 0.00010 -0.00131 0.00114 -0.00017 1.95035 A2 1.89052 -0.00008 0.00188 -0.00110 0.00077 1.89130 A3 1.87108 -0.00001 -0.00047 0.00036 -0.00010 1.87098 A4 1.96246 -0.00007 -0.00038 -0.00064 -0.00101 1.96145 A5 1.92245 0.00002 -0.00016 0.00013 -0.00004 1.92241 A6 1.86241 0.00004 0.00054 0.00009 0.00063 1.86304 A7 2.03472 -0.00005 0.00008 -0.00075 -0.00077 2.03395 A8 2.17913 0.00023 -0.00101 0.00115 0.00008 2.17921 A9 2.06920 -0.00019 0.00127 -0.00041 0.00080 2.07000 A10 2.04073 0.00053 -0.00076 0.00236 0.00172 2.04245 A11 2.13304 -0.00024 0.00035 -0.00138 -0.00105 2.13199 A12 2.10941 -0.00030 0.00045 -0.00098 -0.00071 2.10870 A13 2.15535 -0.00011 -0.00134 -0.00062 -0.00205 2.15331 A14 2.02914 0.00009 0.00063 0.00042 0.00105 2.03019 A15 2.09869 0.00003 0.00080 0.00019 0.00099 2.09968 A16 2.07252 -0.00003 0.00050 0.00001 0.00042 2.07294 A17 2.09457 0.00001 0.00052 0.00008 0.00060 2.09517 A18 2.11559 0.00002 -0.00067 -0.00029 -0.00096 2.11464 A19 2.11787 -0.00036 0.00198 -0.00134 0.00028 2.11815 A20 2.12269 -0.00003 -0.00051 -0.00051 -0.00107 2.12162 A21 2.04262 0.00039 -0.00110 0.00192 0.00077 2.04339 A22 2.05441 0.00018 -0.00019 0.00011 -0.00048 2.05393 A23 1.89901 0.00085 -0.00784 0.00261 -0.00516 1.89385 A24 1.88038 0.00012 0.00551 0.00521 0.01052 1.89090 A25 1.96201 -0.00143 0.00300 -0.01079 -0.00772 1.95429 A26 1.86598 0.00016 0.01077 0.00201 0.01275 1.87873 A27 1.77954 0.00017 -0.01193 0.00188 -0.01003 1.76951 A28 2.05521 0.00060 0.00070 0.00206 0.00247 2.05768 A29 2.10544 0.00085 -0.00216 0.00388 0.00177 2.10721 A30 2.12066 -0.00146 0.00162 -0.00573 -0.00389 2.11676 A31 1.97258 -0.00051 0.00314 -0.00136 0.00172 1.97430 A32 1.92952 0.00027 -0.00204 0.00008 -0.00194 1.92758 A33 1.85577 0.00006 -0.00244 0.00002 -0.00242 1.85334 A34 1.95612 0.00004 0.00041 0.00006 0.00049 1.95661 A35 1.91775 0.00016 0.00149 -0.00020 0.00130 1.91905 A36 1.82338 0.00003 -0.00097 0.00164 0.00065 1.82403 A37 1.95403 -0.00019 0.00046 0.00007 0.00051 1.95454 A38 1.92007 -0.00004 -0.00056 -0.00021 -0.00078 1.91930 A39 1.92293 0.00013 -0.00012 -0.00003 -0.00014 1.92279 A40 1.90467 0.00007 -0.00028 -0.00018 -0.00045 1.90423 A41 1.89818 0.00005 0.00097 0.00017 0.00114 1.89932 A42 1.86146 -0.00002 -0.00050 0.00019 -0.00032 1.86114 A43 2.01783 -0.00063 0.00110 -0.00231 -0.00124 2.01659 A44 2.03179 -0.00050 -0.00067 -0.00209 -0.00280 2.02899 A45 2.23349 0.00114 -0.00041 0.00446 0.00401 2.23750 D1 0.55855 0.00005 0.00542 0.00329 0.00870 0.56726 D2 -2.60172 0.00011 0.01558 0.00269 0.01825 -2.58347 D3 2.72989 -0.00002 0.00539 0.00247 0.00785 2.73774 D4 -0.43039 0.00004 0.01555 0.00187 0.01740 -0.41299 D5 -1.54955 -0.00002 0.00671 0.00222 0.00892 -1.54063 D6 1.57336 0.00003 0.01687 0.00162 0.01847 1.59183 D7 -0.94799 -0.00002 0.00014 0.00047 0.00060 -0.94740 D8 1.17303 -0.00009 -0.00030 0.00014 -0.00017 1.17286 D9 -3.06275 -0.00005 -0.00132 0.00023 -0.00110 -3.06385 D10 -3.07853 0.00005 -0.00107 0.00153 0.00045 -3.07808 D11 -0.95751 -0.00002 -0.00151 0.00120 -0.00032 -0.95782 D12 1.08990 0.00002 -0.00253 0.00128 -0.00125 1.08865 D13 1.12994 0.00004 -0.00140 0.00174 0.00033 1.13027 D14 -3.03223 -0.00003 -0.00184 0.00141 -0.00043 -3.03266 D15 -0.98482 0.00001 -0.00287 0.00150 -0.00137 -0.98619 D16 3.02155 -0.00010 -0.01492 -0.00393 -0.01884 3.00271 D17 -0.11562 -0.00004 -0.00813 -0.00468 -0.01280 -0.12841 D18 -0.10259 -0.00016 -0.02435 -0.00339 -0.02775 -0.13034 D19 3.04343 -0.00010 -0.01755 -0.00414 -0.02172 3.02172 D20 -3.12552 -0.00009 0.01170 -0.00409 0.00761 -3.11791 D21 0.01786 0.00004 0.00355 -0.00184 0.00170 0.01956 D22 0.01171 -0.00015 0.00500 -0.00335 0.00165 0.01337 D23 -3.12810 -0.00002 -0.00315 -0.00111 -0.00426 -3.13235 D24 3.13118 0.00003 0.00694 0.00571 0.01266 -3.13935 D25 0.05450 0.00014 0.00427 0.00232 0.00658 0.06108 D26 -0.00581 0.00008 0.01398 0.00492 0.01892 0.01310 D27 -3.08250 0.00020 0.01131 0.00153 0.01284 -3.06966 D28 -0.04055 -0.00015 -0.00575 -0.00753 -0.01328 -0.05382 D29 3.13461 0.00007 -0.01440 -0.00097 -0.01539 3.11922 D30 3.09920 -0.00029 0.00271 -0.00985 -0.00714 3.09206 D31 -0.00883 -0.00006 -0.00595 -0.00329 -0.00925 -0.01808 D32 0.06250 0.00048 -0.01310 0.01603 0.00291 0.06541 D33 -3.07427 0.00015 0.00713 -0.00118 0.00595 -3.06832 D34 -3.11308 0.00025 -0.00430 0.00940 0.00508 -3.10800 D35 0.03334 -0.00008 0.01594 -0.00781 0.00812 0.04145 D36 -0.05680 -0.00053 0.03133 -0.01416 0.01716 -0.03964 D37 -2.31411 0.00054 0.03482 -0.00137 0.03340 -2.28071 D38 2.05267 -0.00010 0.04959 -0.00724 0.04239 2.09506 D39 3.08018 -0.00022 0.01197 0.00229 0.01425 3.09443 D40 0.82287 0.00085 0.01546 0.01508 0.03048 0.85336 D41 -1.09353 0.00021 0.03023 0.00921 0.03948 -1.05406 D42 0.02681 0.00024 -0.03110 0.00332 -0.02776 -0.00094 D43 3.10290 0.00022 -0.02857 0.00712 -0.02142 3.08148 D44 2.25431 0.00025 -0.03980 -0.00335 -0.04315 2.21115 D45 -0.95279 0.00022 -0.03727 0.00046 -0.03682 -0.98961 D46 -2.09011 -0.00016 -0.04650 -0.00522 -0.05174 -2.14185 D47 0.98598 -0.00019 -0.04397 -0.00142 -0.04540 0.94057 D48 0.26594 -0.00017 -0.04304 0.00037 -0.04282 0.22312 D49 -2.86368 -0.00032 -0.03564 -0.00475 -0.04053 -2.90422 D50 -2.04150 0.00004 -0.03847 0.00695 -0.03146 -2.07296 D51 1.11206 -0.00010 -0.03106 0.00183 -0.02917 1.08289 D52 2.24947 0.00037 -0.04577 0.00809 -0.03759 2.21188 D53 -0.88015 0.00022 -0.03836 0.00297 -0.03531 -0.91546 D54 -0.44385 -0.00012 0.00081 0.00191 0.00272 -0.44113 D55 -2.65249 0.00001 -0.00054 0.00283 0.00229 -2.65019 D56 1.66150 -0.00019 0.00289 0.00086 0.00373 1.66522 D57 2.76512 -0.00008 -0.00191 -0.00192 -0.00381 2.76130 D58 0.55648 0.00004 -0.00327 -0.00100 -0.00424 0.55224 D59 -1.41272 -0.00015 0.00017 -0.00297 -0.00281 -1.41553 D60 0.89142 -0.00021 -0.00209 -0.00455 -0.00666 0.88476 D61 -1.23844 -0.00008 -0.00149 -0.00420 -0.00570 -1.24415 D62 3.02041 -0.00013 -0.00128 -0.00442 -0.00571 3.01470 D63 3.08584 -0.00022 -0.00200 -0.00549 -0.00750 3.07834 D64 0.95598 -0.00009 -0.00140 -0.00514 -0.00655 0.94943 D65 -1.06836 -0.00014 -0.00119 -0.00537 -0.00656 -1.07491 D66 -1.17826 -0.00006 -0.00203 -0.00356 -0.00559 -1.18385 D67 2.97507 0.00007 -0.00143 -0.00321 -0.00464 2.97043 D68 0.95073 0.00002 -0.00121 -0.00343 -0.00465 0.94609 Item Value Threshold Converged? Maximum Force 0.001533 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.151669 0.001800 NO RMS Displacement 0.026478 0.001200 NO Predicted change in Energy=-7.289326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082613 0.064244 -0.070184 2 6 0 -0.145471 -0.106257 1.429315 3 6 0 1.187567 -0.081264 2.175678 4 6 0 1.132913 -0.065655 3.581380 5 6 0 2.284756 -0.013935 4.406067 6 6 0 3.511697 -0.041349 3.819473 7 6 0 3.662218 -0.040840 2.341865 8 6 0 2.406642 -0.061706 1.510768 9 6 0 2.461884 0.013902 0.021742 10 6 0 1.199572 -0.540747 -0.658042 11 1 0 1.183088 -1.631761 -0.548861 12 1 0 1.256640 -0.334300 -1.730190 13 1 0 3.374080 -0.462545 -0.351733 14 1 0 2.585992 1.084655 -0.228410 15 7 0 4.665666 -1.209539 1.935303 16 8 0 4.919840 -2.009640 2.811889 17 8 0 5.090630 -1.181003 0.799328 18 1 0 4.238641 0.850686 2.052889 19 1 0 4.422509 -0.071794 4.408821 20 1 0 2.179138 0.016776 5.485149 21 1 0 0.139505 -0.091774 4.026202 22 8 0 -1.165242 -0.249663 2.067914 23 1 0 -0.985977 -0.372081 -0.504600 24 1 0 -0.121363 1.145516 -0.276969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510470 0.000000 3 C 2.584265 1.527964 0.000000 4 C 3.850753 2.503458 1.406851 0.000000 5 C 5.064323 3.843902 2.486562 1.417577 0.000000 6 C 5.297135 4.369433 2.846970 2.390792 1.360231 7 C 4.455646 3.916060 2.480555 2.816806 2.481745 8 C 2.951552 2.553801 1.388752 2.431015 2.898257 9 C 2.546655 2.965468 2.504473 3.800463 4.387990 10 C 1.534793 2.520909 2.870756 4.266480 5.205800 11 H 2.169693 2.829384 3.134832 4.417476 5.327508 12 H 2.169805 3.464157 3.914665 5.319798 6.230032 13 H 3.507920 3.960595 3.363632 4.544197 4.901483 14 H 2.861419 3.409870 3.015724 4.236643 4.772422 15 N 5.309487 4.961884 3.664418 4.061820 3.633576 16 O 6.134482 5.584958 4.248913 4.325738 3.669865 17 O 5.391580 5.382260 4.282251 4.964609 4.716307 18 H 4.878439 4.530456 3.192595 3.580714 3.178472 19 H 6.354220 5.453906 3.930886 3.392069 2.138537 20 H 5.998291 4.676402 3.456216 2.173872 1.084674 21 H 4.105369 2.612517 2.126731 1.088766 2.180014 22 O 2.417041 1.211737 2.361287 2.757889 4.174327 23 H 1.093235 2.125356 3.463056 4.612898 5.911058 24 H 1.101549 2.116347 3.038711 4.234029 5.391156 6 7 8 9 10 6 C 0.000000 7 C 1.485255 0.000000 8 C 2.559625 1.505865 0.000000 9 C 3.940549 2.612809 1.491968 0.000000 10 C 5.063937 3.913307 2.527892 1.537262 0.000000 11 H 5.199439 4.127155 2.864303 2.160813 1.096587 12 H 5.997488 4.738623 3.449727 2.154790 1.093333 13 H 4.194676 2.741592 2.136708 1.094800 2.197368 14 H 4.302345 3.005214 2.090705 1.106566 2.179145 15 N 2.499282 1.593127 2.569230 3.164677 4.380243 16 O 2.621500 2.383004 3.435626 4.233343 5.295136 17 O 3.593483 2.391600 2.993788 2.990442 4.204068 18 H 2.108316 1.100268 2.117209 2.825355 4.303623 19 H 1.085282 2.202568 3.530231 4.806023 6.023316 20 H 2.133909 3.476074 3.981661 5.470720 6.245733 21 H 3.378899 3.905010 3.386477 4.630369 4.823636 22 O 4.998510 4.839734 3.619957 4.172809 3.620485 23 H 6.247884 5.460568 3.958270 3.509097 2.197411 24 H 5.602554 4.751970 3.323281 2.836008 2.175677 11 12 13 14 15 11 H 0.000000 12 H 1.756232 0.000000 13 H 2.491259 2.529850 0.000000 14 H 3.074043 2.456817 1.740723 0.000000 15 N 4.298568 5.081667 2.730701 3.777568 0.000000 16 O 5.039915 6.070937 3.845957 4.925944 1.213742 17 O 4.158086 4.670636 2.188074 3.530250 1.213198 18 H 4.718903 4.960666 2.873020 2.826715 2.107297 19 H 6.124210 6.912242 4.890272 5.119968 2.733474 20 H 6.333962 7.282539 5.977193 5.826719 4.504229 21 H 4.938809 5.868804 5.455847 5.046881 5.109540 22 O 3.777878 4.505360 5.148345 4.596222 5.910874 23 H 2.508704 2.555939 4.363674 3.867469 6.212530 24 H 3.080387 2.490100 3.848320 2.708474 5.775472 16 17 18 19 20 16 O 0.000000 17 O 2.183166 0.000000 18 H 3.036705 2.534770 0.000000 19 H 2.559840 3.834733 2.536768 0.000000 20 H 4.331759 5.645210 4.088689 2.489787 0.000000 21 H 5.291916 6.009391 4.645979 4.300107 2.510062 22 O 6.378027 6.450786 5.514793 6.060894 4.788878 23 H 6.968455 6.267355 5.944118 7.313248 6.785739 24 H 6.701476 5.808268 4.952252 6.639672 6.306216 21 22 23 24 21 H 0.000000 22 O 2.358428 0.000000 23 H 4.676906 2.581657 0.000000 24 H 4.485111 2.921418 1.761384 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 -2.835127 -1.075402 -0.074198 2 6 0 -2.412455 0.349612 0.194506 3 6 0 -0.945965 0.687967 -0.069304 4 6 0 -0.578359 2.043590 0.010574 5 6 0 0.737118 2.510714 -0.236082 6 6 0 1.714258 1.603563 -0.505344 7 6 0 1.411786 0.154415 -0.625618 8 6 0 -0.008411 -0.285926 -0.387354 9 6 0 -0.417422 -1.710157 -0.561267 10 6 0 -1.699276 -2.068274 0.208002 11 1 0 -1.479074 -2.089956 1.282034 12 1 0 -2.005863 -3.080483 -0.069150 13 1 0 0.412650 -2.379414 -0.312948 14 1 0 -0.575442 -1.855408 -1.646818 15 7 0 2.446038 -0.654690 0.276449 16 8 0 3.095572 0.012825 1.054716 17 8 0 2.497611 -1.852476 0.090708 18 1 0 1.698659 -0.176527 -1.634960 19 1 0 2.748902 1.904658 -0.634534 20 1 0 0.956260 3.571511 -0.179477 21 1 0 -1.369564 2.743629 0.273919 22 8 0 -3.148392 1.227564 0.589355 23 1 0 -3.729533 -1.286818 0.517836 24 1 0 -3.134474 -1.132265 -1.132767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1276688 0.5790990 0.4131635 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 882.5128447781 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-13362/572040/Gau-31744.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 0.000523 -0.000227 0.004364 Ang= 0.50 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) = -667.101020207 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 0.000106347 0.000543413 -0.000035903 2 6 0.000683563 -0.001105926 0.000289605 3 6 -0.001181750 0.000440020 -0.000827219 4 6 0.000201766 0.000657379 0.000125829 5 6 -0.000355007 0.000609033 0.000052529 6 6 0.000363155 -0.001159889 0.000048773 7 6 -0.000796460 0.000741296 0.000665884 8 6 -0.000810687 -0.001118957 0.000542449 9 6 0.001098279 0.000584756 -0.000037720 10 6 0.000004979 -0.000255187 -0.000184392 11 1 0.000001844 0.000018966 0.000006629 12 1 -0.000051797 0.000072119 0.000067273 13 1 -0.000183231 -0.000062781 -0.000023972 14 1 -0.000140303 -0.000045938 -0.000065913 15 7 0.000075965 -0.000768880 -0.001943926 16 8 -0.000046423 -0.000622625 0.001010459 17 8 0.000172821 0.000167155 0.000092964 18 1 0.000510008 0.001252402 -0.000612863 19 1 0.000051511 0.000448062 0.000283064 20 1 -0.000112954 -0.000267230 0.000134638 21 1 -0.000009100 -0.000299491 0.000108585 22 8 0.000370538 0.000260317 0.000215385 23 1 -0.000007045 -0.000038222 0.000163293 24 1 0.000053981 -0.000049793 -0.000075450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943926 RMS 0.000542839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001443190 RMS 0.000293427 Search for a local minimum. Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -6.56D-05 DEPred=-7.29D-05 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.2351D+00 5.1129D-01 Trust test= 9.00D-01 RLast= 1.70D-01 DXMaxT set to 7.34D-01 ITU= 1 1 1 1 1 -1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00119 0.00367 0.00671 0.00764 0.00858 Eigenvalues --- 0.01249 0.01495 0.01689 0.02132 0.02281 Eigenvalues --- 0.02660 0.03010 0.03252 0.03390 0.03815 Eigenvalues --- 0.04336 0.05023 0.05585 0.05737 0.05986 Eigenvalues --- 0.07027 0.07287 0.08116 0.08254 0.09386 Eigenvalues --- 0.09601 0.10698 0.12326 0.15502 0.15979 Eigenvalues --- 0.16089 0.18302 0.18918 0.19309 0.20218 Eigenvalues --- 0.20966 0.22149 0.23503 0.23754 0.24577 Eigenvalues --- 0.25044 0.25170 0.26870 0.28755 0.28940 Eigenvalues --- 0.29730 0.30475 0.31471 0.31770 0.31876 Eigenvalues --- 0.31922 0.31992 0.32049 0.32320 0.32924 Eigenvalues --- 0.33283 0.33513 0.34638 0.38943 0.45568 Eigenvalues --- 0.47151 0.50491 0.51143 0.55312 0.83830 Eigenvalues --- 0.97808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-8.31469301D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46869 0.15402 -1.01166 0.25479 0.13416 Iteration 1 RMS(Cart)= 0.02340186 RMS(Int)= 0.00019660 Iteration 2 RMS(Cart)= 0.00029958 RMS(Int)= 0.00003953 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85437 0.00016 0.00070 -0.00017 0.00052 2.85489 R2 2.90034 0.00010 0.00090 0.00009 0.00102 2.90136 R3 2.06592 -0.00004 -0.00022 0.00012 -0.00010 2.06582 R4 2.08163 -0.00004 -0.00000 -0.00008 -0.00008 2.08154 R5 2.88743 -0.00129 0.00019 -0.00235 -0.00218 2.88526 R6 2.28985 -0.00023 0.00011 -0.00014 -0.00004 2.28981 R7 2.65856 0.00028 0.00039 -0.00010 0.00029 2.65885 R8 2.62436 -0.00026 -0.00062 -0.00055 -0.00120 2.62316 R9 2.67883 -0.00001 0.00033 -0.00015 0.00020 2.67903 R10 2.05747 0.00006 -0.00014 0.00009 -0.00005 2.05742 R11 2.57046 0.00045 0.00087 -0.00066 0.00022 2.57069 R12 2.04974 0.00014 -0.00016 0.00030 0.00014 2.04988 R13 2.80673 0.00047 -0.00110 -0.00020 -0.00130 2.80543 R14 2.05089 0.00018 -0.00013 0.00050 0.00037 2.05125 R15 2.84567 -0.00025 -0.00465 0.00105 -0.00361 2.84207 R16 3.01057 0.00124 0.01643 0.00221 0.01864 3.02921 R17 2.07920 0.00144 -0.00773 0.00611 -0.00161 2.07759 R18 2.81941 0.00013 -0.00062 0.00079 0.00018 2.81959 R19 2.90500 0.00012 -0.00069 0.00071 0.00003 2.90504 R20 2.06887 -0.00012 0.00073 -0.00036 0.00037 2.06924 R21 2.09111 -0.00005 0.00019 -0.00024 -0.00005 2.09105 R22 2.07225 -0.00002 -0.00002 0.00002 0.00000 2.07225 R23 2.06610 -0.00006 0.00000 -0.00007 -0.00006 2.06604 R24 2.29364 0.00113 -0.00343 0.00187 -0.00156 2.29208 R25 2.29261 -0.00002 -0.00267 0.00095 -0.00172 2.29089 A1 1.95035 0.00002 -0.00011 0.00004 -0.00012 1.95024 A2 1.89130 -0.00015 0.00026 -0.00070 -0.00041 1.89089 A3 1.87098 0.00011 0.00057 0.00010 0.00067 1.87165 A4 1.96145 0.00007 -0.00095 0.00035 -0.00059 1.96086 A5 1.92241 -0.00007 -0.00009 -0.00018 -0.00025 1.92216 A6 1.86304 0.00003 0.00040 0.00040 0.00079 1.86384 A7 2.03395 0.00006 -0.00067 -0.00028 -0.00101 2.03294 A8 2.17921 0.00039 0.00006 0.00079 0.00093 2.18014 A9 2.07000 -0.00045 0.00050 -0.00056 0.00002 2.07001 A10 2.04245 0.00016 0.00137 0.00090 0.00238 2.04483 A11 2.13199 0.00002 -0.00100 0.00010 -0.00095 2.13103 A12 2.10870 -0.00017 -0.00041 -0.00098 -0.00144 2.10726 A13 2.15331 0.00014 -0.00162 0.00055 -0.00114 2.15217 A14 2.03019 0.00002 0.00090 0.00001 0.00096 2.03115 A15 2.09968 -0.00016 0.00067 -0.00055 0.00017 2.09985 A16 2.07294 -0.00001 0.00052 0.00015 0.00062 2.07356 A17 2.09517 -0.00010 0.00066 -0.00083 -0.00014 2.09503 A18 2.11464 0.00010 -0.00117 0.00053 -0.00060 2.11403 A19 2.11815 -0.00030 -0.00010 -0.00039 -0.00048 2.11767 A20 2.12162 -0.00007 -0.00119 -0.00031 -0.00138 2.12024 A21 2.04339 0.00037 0.00103 0.00070 0.00185 2.04524 A22 2.05393 0.00008 0.00005 -0.00039 -0.00057 2.05336 A23 1.89385 0.00037 -0.00236 -0.00266 -0.00503 1.88882 A24 1.89090 0.00004 0.00579 0.00350 0.00926 1.90015 A25 1.95429 -0.00076 -0.00505 -0.00494 -0.01002 1.94427 A26 1.87873 0.00002 0.00872 0.00106 0.00972 1.88845 A27 1.76951 0.00030 -0.00759 0.00463 -0.00288 1.76663 A28 2.05768 0.00026 0.00188 0.00064 0.00245 2.06012 A29 2.10721 0.00038 0.00168 0.00049 0.00215 2.10936 A30 2.11676 -0.00065 -0.00343 -0.00114 -0.00447 2.11229 A31 1.97430 -0.00044 0.00131 -0.00092 0.00036 1.97466 A32 1.92758 0.00029 -0.00156 0.00144 -0.00010 1.92747 A33 1.85334 0.00014 -0.00151 0.00034 -0.00115 1.85220 A34 1.95661 -0.00002 -0.00015 -0.00042 -0.00055 1.95606 A35 1.91905 0.00006 0.00078 -0.00060 0.00017 1.91922 A36 1.82403 0.00002 0.00104 0.00027 0.00131 1.82535 A37 1.95454 -0.00012 0.00063 -0.00058 0.00005 1.95459 A38 1.91930 -0.00002 -0.00089 0.00052 -0.00037 1.91893 A39 1.92279 0.00005 -0.00004 -0.00087 -0.00092 1.92188 A40 1.90423 0.00005 -0.00049 0.00052 0.00002 1.90424 A41 1.89932 0.00004 0.00092 0.00013 0.00106 1.90038 A42 1.86114 0.00001 -0.00014 0.00033 0.00019 1.86133 A43 2.01659 -0.00052 -0.00117 -0.00130 -0.00245 2.01415 A44 2.02899 0.00022 -0.00084 -0.00011 -0.00092 2.02807 A45 2.23750 0.00029 0.00200 0.00134 0.00336 2.24086 D1 0.56726 0.00015 0.00842 0.00367 0.01209 0.57935 D2 -2.58347 -0.00011 0.00966 -0.00368 0.00600 -2.57747 D3 2.73774 0.00014 0.00733 0.00365 0.01097 2.74871 D4 -0.41299 -0.00012 0.00856 -0.00370 0.00488 -0.40811 D5 -1.54063 0.00015 0.00821 0.00381 0.01203 -1.52860 D6 1.59183 -0.00011 0.00945 -0.00353 0.00594 1.59777 D7 -0.94740 -0.00007 0.00068 -0.00115 -0.00045 -0.94785 D8 1.17286 -0.00010 -0.00015 -0.00051 -0.00065 1.17221 D9 -3.06385 -0.00008 -0.00088 -0.00031 -0.00119 -3.06504 D10 -3.07808 0.00006 0.00111 -0.00052 0.00060 -3.07748 D11 -0.95782 0.00003 0.00028 0.00012 0.00040 -0.95742 D12 1.08865 0.00006 -0.00046 0.00031 -0.00014 1.08851 D13 1.13027 0.00003 0.00127 -0.00113 0.00015 1.13042 D14 -3.03266 -0.00000 0.00044 -0.00049 -0.00005 -3.03271 D15 -0.98619 0.00002 -0.00029 -0.00029 -0.00059 -0.98677 D16 3.00271 -0.00014 -0.01621 -0.00368 -0.01986 2.98285 D17 -0.12841 -0.00018 -0.01317 -0.00549 -0.01864 -0.14706 D18 -0.13034 0.00010 -0.01739 0.00317 -0.01418 -0.14452 D19 3.02172 0.00006 -0.01434 0.00136 -0.01296 3.00876 D20 -3.11791 -0.00016 0.00609 -0.00386 0.00224 -3.11567 D21 0.01956 0.00009 0.00346 -0.00143 0.00205 0.02160 D22 0.01337 -0.00012 0.00309 -0.00207 0.00104 0.01441 D23 -3.13235 0.00013 0.00046 0.00036 0.00085 -3.13151 D24 -3.13935 0.00010 0.01033 0.00453 0.01490 -3.12444 D25 0.06108 0.00023 0.00781 0.00488 0.01269 0.07377 D26 0.01310 0.00006 0.01350 0.00264 0.01614 0.02925 D27 -3.06966 0.00019 0.01098 0.00299 0.01393 -3.05573 D28 -0.05382 -0.00003 -0.00671 -0.00419 -0.01085 -0.06467 D29 3.11922 0.00022 -0.00845 0.00163 -0.00680 3.11243 D30 3.09206 -0.00029 -0.00397 -0.00671 -0.01065 3.08140 D31 -0.01808 -0.00004 -0.00572 -0.00089 -0.00660 -0.02468 D32 0.06541 0.00021 -0.00714 0.00943 0.00231 0.06772 D33 -3.06832 0.00000 -0.00463 0.00868 0.00402 -3.06430 D34 -3.10800 -0.00004 -0.00534 0.00352 -0.00178 -3.10978 D35 0.04145 -0.00025 -0.00282 0.00277 -0.00007 0.04139 D36 -0.03964 -0.00027 0.02314 -0.00867 0.01443 -0.02522 D37 -2.28071 0.00038 0.03246 0.00111 0.03356 -2.24715 D38 2.09506 -0.00016 0.03957 -0.00463 0.03492 2.12998 D39 3.09443 -0.00007 0.02075 -0.00795 0.01277 3.10720 D40 0.85336 0.00059 0.03007 0.00183 0.03190 0.88526 D41 -1.05406 0.00004 0.03718 -0.00391 0.03326 -1.02080 D42 -0.00094 0.00013 -0.02577 0.00240 -0.02341 -0.02435 D43 3.08148 0.00004 -0.02303 0.00211 -0.02096 3.06052 D44 2.21115 0.00001 -0.03405 -0.00652 -0.04054 2.17062 D45 -0.98961 -0.00008 -0.03131 -0.00680 -0.03808 -1.02769 D46 -2.14185 0.00001 -0.04064 -0.00287 -0.04360 -2.18544 D47 0.94057 -0.00008 -0.03790 -0.00316 -0.04114 0.89943 D48 0.22312 -0.00011 0.00634 -0.00319 0.00320 0.22632 D49 -2.90422 0.00001 0.00230 0.00128 0.00362 -2.90059 D50 -2.07296 0.00009 0.01243 0.00354 0.01598 -2.05698 D51 1.08289 0.00020 0.00838 0.00801 0.01641 1.09929 D52 2.21188 0.00021 0.00859 0.00184 0.01038 2.22226 D53 -0.91546 0.00032 0.00455 0.00631 0.01080 -0.90465 D54 -0.44113 -0.00013 0.00153 -0.00207 -0.00053 -0.44166 D55 -2.65019 0.00001 0.00196 -0.00196 0.00001 -2.65018 D56 1.66522 -0.00022 0.00226 -0.00313 -0.00087 1.66436 D57 2.76130 -0.00003 -0.00129 -0.00178 -0.00305 2.75825 D58 0.55224 0.00011 -0.00085 -0.00167 -0.00251 0.54973 D59 -1.41553 -0.00012 -0.00055 -0.00284 -0.00339 -1.41892 D60 0.88476 -0.00011 -0.00609 -0.00023 -0.00633 0.87843 D61 -1.24415 -0.00004 -0.00504 -0.00087 -0.00591 -1.25005 D62 3.01470 -0.00010 -0.00510 -0.00162 -0.00673 3.00797 D63 3.07834 -0.00009 -0.00726 0.00064 -0.00663 3.07171 D64 0.94943 -0.00003 -0.00620 -0.00000 -0.00621 0.94322 D65 -1.07491 -0.00008 -0.00627 -0.00075 -0.00702 -1.08194 D66 -1.18385 -0.00005 -0.00557 0.00034 -0.00523 -1.18908 D67 2.97043 0.00002 -0.00452 -0.00030 -0.00481 2.96562 D68 0.94609 -0.00004 -0.00458 -0.00105 -0.00562 0.94046 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.099054 0.001800 NO RMS Displacement 0.023435 0.001200 NO Predicted change in Energy=-3.877473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082039 0.058300 -0.066968 2 6 0 -0.142285 -0.133335 1.430361 3 6 0 1.188999 -0.088210 2.176551 4 6 0 1.136887 -0.067237 3.582431 5 6 0 2.290470 0.005352 4.403282 6 6 0 3.516540 -0.019208 3.814468 7 6 0 3.663374 -0.034039 2.337252 8 6 0 2.406777 -0.054545 1.511158 9 6 0 2.463412 0.033241 0.022757 10 6 0 1.206500 -0.525569 -0.663631 11 1 0 1.201271 -1.618011 -0.568518 12 1 0 1.259466 -0.304551 -1.733048 13 1 0 3.379663 -0.433830 -0.353197 14 1 0 2.579256 1.107143 -0.217538 15 7 0 4.642280 -1.240618 1.942931 16 8 0 4.870258 -2.036573 2.829297 17 8 0 5.070806 -1.233420 0.808932 18 1 0 4.261731 0.835827 2.030636 19 1 0 4.428035 -0.037651 4.403616 20 1 0 2.187375 0.045661 5.482367 21 1 0 0.145306 -0.106023 4.030331 22 8 0 -1.159029 -0.301948 2.067587 23 1 0 -0.980638 -0.382494 -0.506595 24 1 0 -0.132104 1.141663 -0.259671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510745 0.000000 3 C 2.582709 1.526811 0.000000 4 C 3.849631 2.504407 1.407002 0.000000 5 C 5.061101 3.843928 2.486025 1.417681 0.000000 6 C 5.293517 4.368522 2.846924 2.391421 1.360350 7 C 4.451620 3.913483 2.480179 2.816862 2.480906 8 C 2.949140 2.551559 1.388115 2.429599 2.895081 9 C 2.547156 2.966269 2.505536 3.800138 4.384026 10 C 1.535331 2.521482 2.873713 4.271295 5.208693 11 H 2.169898 2.829298 3.142586 4.431639 5.342327 12 H 2.169589 3.464300 3.916214 5.322186 6.230052 13 H 3.508205 3.959229 3.364236 4.544623 4.899317 14 H 2.864478 3.414842 3.015518 4.230764 4.759130 15 N 5.295855 4.937698 3.647982 4.043830 3.624469 16 O 6.107544 5.541201 4.215905 4.287605 3.647217 17 O 5.384009 5.364017 4.272038 4.952575 4.710008 18 H 4.885983 4.549172 3.211980 3.603921 3.194528 19 H 6.351071 5.453185 3.931123 3.392179 2.137998 20 H 5.995459 4.677404 3.455878 2.173943 1.084748 21 H 4.106891 2.615969 2.127466 1.088739 2.180189 22 O 2.417853 1.211716 2.360253 2.760629 4.177194 23 H 1.093183 2.125256 3.463120 4.615564 5.912483 24 H 1.101506 2.117058 3.032009 4.222976 5.376169 6 7 8 9 10 6 C 0.000000 7 C 1.484569 0.000000 8 C 2.556962 1.503957 0.000000 9 C 3.935594 2.607935 1.492063 0.000000 10 C 5.064194 3.909365 2.528288 1.537279 0.000000 11 H 5.208379 4.124854 2.867530 2.160843 1.096588 12 H 5.995893 4.734901 3.450174 2.155560 1.093300 13 H 4.190474 2.734747 2.136863 1.094994 2.197140 14 H 4.290016 3.000760 2.089894 1.106539 2.179268 15 N 2.502356 1.602991 2.567230 3.171317 4.371504 16 O 2.621617 2.389314 3.425589 4.237181 5.282689 17 O 3.594899 2.398988 2.996651 3.003499 4.195517 18 H 2.113871 1.099414 2.122139 2.812414 4.294987 19 H 1.085477 2.203311 3.528751 4.801739 6.024397 20 H 2.133723 3.475151 3.978527 5.466598 6.249937 21 H 3.379253 3.904933 3.385725 4.631810 4.830676 22 O 4.999248 4.837362 3.617429 4.173220 3.620122 23 H 6.247252 5.456714 3.956445 3.509206 2.197431 24 H 5.590959 4.746782 3.318534 2.836383 2.175938 11 12 13 14 15 11 H 0.000000 12 H 1.756330 0.000000 13 H 2.488783 2.532970 0.000000 14 H 3.073841 2.455910 1.741738 0.000000 15 N 4.276721 5.082565 2.741772 3.799431 0.000000 16 O 5.018147 6.070643 3.862502 4.941138 1.212915 17 O 4.125358 4.674481 2.202238 3.569271 1.212287 18 H 4.705671 4.947663 2.841255 2.821103 2.112850 19 H 6.134465 6.911563 4.887056 5.107211 2.747363 20 H 6.352434 7.283260 5.975388 5.811130 4.495406 21 H 4.954855 5.873440 5.457457 5.043836 5.085993 22 O 3.775194 4.504881 5.145611 4.602403 5.878080 23 H 2.508200 2.555059 4.363300 3.869809 6.193041 24 H 3.080435 2.489747 3.850121 2.711907 5.772475 16 17 18 19 20 16 O 0.000000 17 O 2.183380 0.000000 18 H 3.042835 2.535537 0.000000 19 H 2.582582 3.842496 2.534099 0.000000 20 H 4.309563 5.638370 4.103872 2.488212 0.000000 21 H 5.243537 5.992411 4.672346 4.299510 2.510272 22 O 6.319923 6.423605 5.539002 6.061532 4.793744 23 H 6.935209 6.250973 5.950149 7.313196 6.788762 24 H 6.683302 5.818351 4.964356 6.628114 6.289054 21 22 23 24 21 H 0.000000 22 O 2.364750 0.000000 23 H 4.682722 2.581612 0.000000 24 H 4.476359 2.924845 1.761827 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 -2.838550 -1.054078 -0.076437 2 6 0 -2.399403 0.361985 0.213848 3 6 0 -0.936157 0.692704 -0.070209 4 6 0 -0.557051 2.045551 0.005529 5 6 0 0.758154 2.501729 -0.262720 6 6 0 1.726278 1.586285 -0.537036 7 6 0 1.412535 0.139148 -0.643368 8 6 0 -0.010116 -0.285968 -0.404144 9 6 0 -0.430570 -1.705203 -0.591872 10 6 0 -1.710475 -2.063329 0.180666 11 1 0 -1.482913 -2.105002 1.252573 12 1 0 -2.030500 -3.067282 -0.110827 13 1 0 0.396068 -2.383308 -0.355536 14 1 0 -0.596016 -1.835553 -1.678180 15 7 0 2.429592 -0.664831 0.299390 16 8 0 3.062593 0.014065 1.080141 17 8 0 2.480042 -1.864445 0.131993 18 1 0 1.715034 -0.218129 -1.638134 19 1 0 2.761330 1.881011 -0.678689 20 1 0 0.985743 3.561244 -0.214674 21 1 0 -1.337798 2.751866 0.282847 22 8 0 -3.121354 1.239498 0.634577 23 1 0 -3.730219 -1.266633 0.519210 24 1 0 -3.145993 -1.090275 -1.133549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1209728 0.5818261 0.4161031 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 882.8567949162 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.22D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000608 0.000436 0.003122 Ang= 0.37 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) = -667.101088430 A.U. after 13 cycles NFock= 13 Conv=0.96D-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 0.000106856 0.000065174 -0.000031146 2 6 0.000513154 -0.000126341 0.000311721 3 6 -0.001147281 0.000129271 -0.000522571 4 6 0.000074115 0.000457170 -0.000191423 5 6 -0.000132644 0.000359931 0.000293494 6 6 0.000278996 -0.000612080 0.000238085 7 6 -0.000156275 0.000033717 0.000548820 8 6 -0.000467786 -0.000764949 -0.000021748 9 6 0.000793615 0.000325488 0.000066225 10 6 -0.000105865 -0.000211381 -0.000172862 11 1 0.000005670 0.000029654 0.000008895 12 1 0.000013142 0.000044980 0.000045930 13 1 -0.000064655 -0.000028822 0.000003322 14 1 -0.000116383 -0.000020378 -0.000048848 15 7 -0.000372957 0.000011376 -0.001528269 16 8 0.000080312 -0.000833992 0.000965809 17 8 0.000028793 0.000154729 0.000013741 18 1 0.000494683 0.001147349 -0.000556393 19 1 0.000030470 0.000341490 0.000152879 20 1 -0.000150086 -0.000290382 0.000088245 21 1 -0.000000818 -0.000166807 0.000109195 22 8 0.000274699 0.000011326 0.000125253 23 1 -0.000014758 -0.000014299 0.000084296 24 1 0.000035001 -0.000042223 0.000017350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528269 RMS 0.000397548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001332514 RMS 0.000248718 Search for a local minimum. Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -6.82D-05 DEPred=-3.88D-05 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.2351D+00 3.9381D-01 Trust test= 1.76D+00 RLast= 1.31D-01 DXMaxT set to 7.34D-01 ITU= 1 1 1 1 1 1 -1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00132 0.00272 0.00673 0.00777 0.00992 Eigenvalues --- 0.01277 0.01452 0.01699 0.02040 0.02297 Eigenvalues --- 0.02652 0.02862 0.03297 0.03333 0.03782 Eigenvalues --- 0.04348 0.05025 0.05603 0.05728 0.05974 Eigenvalues --- 0.06898 0.07284 0.08102 0.08262 0.09392 Eigenvalues --- 0.09566 0.10683 0.12330 0.15501 0.15889 Eigenvalues --- 0.16081 0.17396 0.18901 0.19611 0.20090 Eigenvalues --- 0.20947 0.22176 0.23007 0.23803 0.24569 Eigenvalues --- 0.25061 0.25187 0.27116 0.28770 0.28924 Eigenvalues --- 0.29723 0.30695 0.31555 0.31741 0.31878 Eigenvalues --- 0.31923 0.31936 0.32033 0.32234 0.33018 Eigenvalues --- 0.33283 0.33526 0.34635 0.37405 0.43527 Eigenvalues --- 0.46402 0.50276 0.51192 0.55645 0.83543 Eigenvalues --- 0.97701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-9.49766385D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40714 0.28602 -0.29507 -0.92918 0.33708 RFO-DIIS coefs: 0.19401 Iteration 1 RMS(Cart)= 0.02715401 RMS(Int)= 0.00028126 Iteration 2 RMS(Cart)= 0.00044162 RMS(Int)= 0.00006569 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85489 0.00009 0.00112 -0.00028 0.00082 2.85571 R2 2.90136 0.00008 0.00157 -0.00019 0.00142 2.90278 R3 2.06582 -0.00002 -0.00028 0.00017 -0.00011 2.06571 R4 2.08154 -0.00005 -0.00012 -0.00007 -0.00020 2.08135 R5 2.88526 -0.00101 -0.00166 -0.00171 -0.00340 2.88185 R6 2.28981 -0.00017 0.00007 -0.00004 0.00003 2.28985 R7 2.65885 0.00015 0.00091 -0.00024 0.00061 2.65946 R8 2.62316 -0.00001 -0.00154 0.00016 -0.00142 2.62174 R9 2.67903 0.00022 0.00023 0.00034 0.00053 2.67955 R10 2.05742 0.00005 -0.00010 0.00006 -0.00003 2.05739 R11 2.57069 0.00042 0.00128 -0.00046 0.00083 2.57152 R12 2.04988 0.00009 0.00001 0.00018 0.00018 2.05006 R13 2.80543 0.00054 -0.00107 0.00034 -0.00067 2.80476 R14 2.05125 0.00010 0.00022 0.00028 0.00050 2.05175 R15 2.84207 -0.00001 -0.00659 0.00266 -0.00388 2.83818 R16 3.02921 0.00048 0.02044 -0.00122 0.01922 3.04843 R17 2.07759 0.00133 -0.00701 0.00626 -0.00075 2.07684 R18 2.81959 -0.00003 -0.00039 0.00041 0.00003 2.81962 R19 2.90504 0.00015 -0.00031 0.00080 0.00050 2.90553 R20 2.06924 -0.00004 0.00093 -0.00046 0.00047 2.06971 R21 2.09105 -0.00002 -0.00001 -0.00017 -0.00019 2.09087 R22 2.07225 -0.00003 -0.00007 -0.00003 -0.00009 2.07216 R23 2.06604 -0.00004 -0.00009 -0.00003 -0.00012 2.06592 R24 2.29208 0.00127 -0.00317 0.00217 -0.00100 2.29108 R25 2.29089 -0.00000 -0.00260 0.00003 -0.00257 2.28832 A1 1.95024 0.00008 0.00056 0.00031 0.00080 1.95103 A2 1.89089 -0.00010 -0.00042 -0.00009 -0.00047 1.89042 A3 1.87165 -0.00001 0.00065 -0.00064 0.00002 1.87167 A4 1.96086 0.00003 -0.00123 0.00044 -0.00079 1.96007 A5 1.92216 -0.00004 -0.00011 -0.00028 -0.00034 1.92182 A6 1.86384 0.00003 0.00062 0.00021 0.00082 1.86466 A7 2.03294 0.00002 -0.00111 0.00018 -0.00099 2.03195 A8 2.18014 0.00028 0.00082 0.00013 0.00108 2.18122 A9 2.07001 -0.00030 0.00010 -0.00028 -0.00006 2.06995 A10 2.04483 0.00014 0.00289 0.00050 0.00352 2.04835 A11 2.13103 0.00002 -0.00161 0.00051 -0.00116 2.12987 A12 2.10726 -0.00017 -0.00135 -0.00097 -0.00234 2.10492 A13 2.15217 0.00022 -0.00188 0.00130 -0.00068 2.15149 A14 2.03115 -0.00001 0.00121 -0.00020 0.00109 2.03225 A15 2.09985 -0.00021 0.00060 -0.00109 -0.00041 2.09944 A16 2.07356 -0.00005 0.00064 0.00010 0.00071 2.07427 A17 2.09503 -0.00013 0.00050 -0.00113 -0.00059 2.09444 A18 2.11403 0.00017 -0.00131 0.00095 -0.00031 2.11372 A19 2.11767 -0.00028 -0.00101 -0.00035 -0.00116 2.11651 A20 2.12024 0.00002 -0.00177 0.00024 -0.00140 2.11884 A21 2.04524 0.00026 0.00237 0.00007 0.00257 2.04781 A22 2.05336 0.00011 -0.00033 0.00002 -0.00058 2.05278 A23 1.88882 0.00051 -0.00249 -0.00152 -0.00416 1.88466 A24 1.90015 0.00000 0.00930 0.00176 0.01104 1.91119 A25 1.94427 -0.00089 -0.01144 -0.00393 -0.01549 1.92878 A26 1.88845 0.00001 0.01075 -0.00048 0.01014 1.89858 A27 1.76663 0.00028 -0.00578 0.00509 -0.00052 1.76611 A28 2.06012 0.00016 0.00299 0.00003 0.00306 2.06319 A29 2.10936 0.00029 0.00362 -0.00044 0.00310 2.11246 A30 2.11229 -0.00045 -0.00645 0.00053 -0.00589 2.10640 A31 1.97466 -0.00035 0.00040 -0.00103 -0.00065 1.97401 A32 1.92747 0.00019 -0.00113 0.00116 0.00004 1.92751 A33 1.85220 0.00012 -0.00134 0.00058 -0.00074 1.85146 A34 1.95606 0.00002 -0.00055 -0.00006 -0.00058 1.95548 A35 1.91922 0.00005 0.00062 -0.00053 0.00006 1.91929 A36 1.82535 0.00000 0.00209 -0.00002 0.00208 1.82742 A37 1.95459 -0.00009 0.00058 -0.00065 -0.00007 1.95452 A38 1.91893 -0.00002 -0.00091 0.00057 -0.00033 1.91860 A39 1.92188 0.00007 -0.00040 -0.00055 -0.00096 1.92092 A40 1.90424 0.00004 -0.00053 0.00051 -0.00004 1.90421 A41 1.90038 -0.00000 0.00119 -0.00017 0.00104 1.90142 A42 1.86133 0.00000 0.00006 0.00034 0.00040 1.86173 A43 2.01415 -0.00009 -0.00306 0.00071 -0.00231 2.01183 A44 2.02807 -0.00008 -0.00130 -0.00041 -0.00167 2.02639 A45 2.24086 0.00017 0.00433 -0.00035 0.00401 2.24487 D1 0.57935 0.00000 0.01107 -0.00188 0.00921 0.58856 D2 -2.57747 -0.00000 0.01099 0.00058 0.01162 -2.56585 D3 2.74871 0.00002 0.00958 -0.00117 0.00841 2.75712 D4 -0.40811 0.00002 0.00951 0.00129 0.01082 -0.39729 D5 -1.52860 0.00000 0.01044 -0.00130 0.00914 -1.51945 D6 1.59777 -0.00000 0.01036 0.00116 0.01156 1.60932 D7 -0.94785 -0.00002 0.00127 -0.00031 0.00098 -0.94687 D8 1.17221 -0.00004 0.00036 0.00029 0.00066 1.17287 D9 -3.06504 -0.00001 -0.00036 0.00072 0.00037 -3.06467 D10 -3.07748 0.00003 0.00230 -0.00074 0.00158 -3.07590 D11 -0.95742 0.00000 0.00138 -0.00013 0.00126 -0.95616 D12 1.08851 0.00004 0.00067 0.00029 0.00097 1.08948 D13 1.13042 -0.00000 0.00238 -0.00110 0.00129 1.13171 D14 -3.03271 -0.00003 0.00147 -0.00049 0.00097 -3.03174 D15 -0.98677 0.00001 0.00075 -0.00007 0.00068 -0.98609 D16 2.98285 0.00002 -0.02073 0.00553 -0.01514 2.96771 D17 -0.14706 -0.00001 -0.01820 0.00199 -0.01617 -0.16323 D18 -0.14452 0.00002 -0.02070 0.00322 -0.01740 -0.16192 D19 3.00876 -0.00000 -0.01816 -0.00031 -0.01844 2.99032 D20 -3.11567 -0.00013 0.00416 -0.00476 -0.00061 -3.11627 D21 0.02160 0.00006 0.00333 -0.00151 0.00185 0.02345 D22 0.01441 -0.00011 0.00166 -0.00126 0.00042 0.01483 D23 -3.13151 0.00009 0.00084 0.00199 0.00288 -3.12863 D24 -3.12444 0.00006 0.01521 0.00309 0.01837 -3.10607 D25 0.07377 0.00013 0.01207 0.00072 0.01280 0.08657 D26 0.02925 0.00003 0.01783 -0.00059 0.01727 0.04651 D27 -3.05573 0.00010 0.01469 -0.00295 0.01169 -3.04404 D28 -0.06467 0.00003 -0.01193 0.00235 -0.00950 -0.07417 D29 3.11243 0.00022 -0.00878 0.00505 -0.00367 3.10875 D30 3.08140 -0.00017 -0.01106 -0.00103 -0.01205 3.06935 D31 -0.02468 0.00002 -0.00792 0.00167 -0.00623 -0.03091 D32 0.06772 0.00011 0.00131 -0.00159 -0.00025 0.06747 D33 -3.06430 0.00002 -0.00395 0.00291 -0.00106 -3.06536 D34 -3.10978 -0.00009 -0.00185 -0.00436 -0.00614 -3.11592 D35 0.04139 -0.00018 -0.00710 0.00014 -0.00696 0.03443 D36 -0.02522 -0.00020 0.01766 -0.00018 0.01738 -0.00783 D37 -2.24715 0.00048 0.03629 0.00666 0.04296 -2.20420 D38 2.12998 -0.00009 0.03976 0.00068 0.04040 2.17038 D39 3.10720 -0.00011 0.02269 -0.00449 0.01815 3.12535 D40 0.88526 0.00056 0.04133 0.00235 0.04372 0.92898 D41 -1.02080 -0.00000 0.04480 -0.00363 0.04116 -0.97963 D42 -0.02435 0.00012 -0.02685 0.00127 -0.02565 -0.05001 D43 3.06052 0.00007 -0.02330 0.00361 -0.01979 3.04073 D44 2.17062 0.00012 -0.04167 -0.00453 -0.04609 2.12453 D45 -1.02769 0.00008 -0.03812 -0.00219 -0.04022 -1.06792 D46 -2.18544 0.00002 -0.04817 -0.00072 -0.04903 -2.23447 D47 0.89943 -0.00003 -0.04462 0.00162 -0.04316 0.85626 D48 0.22632 -0.00007 0.01850 -0.00370 0.01498 0.24130 D49 -2.90059 -0.00007 0.01326 -0.00034 0.01311 -2.88749 D50 -2.05698 0.00005 0.03020 0.00054 0.03068 -2.02630 D51 1.09929 0.00005 0.02496 0.00391 0.02881 1.12810 D52 2.22226 0.00025 0.02565 -0.00000 0.02552 2.24778 D53 -0.90465 0.00025 0.02040 0.00337 0.02364 -0.88101 D54 -0.44166 -0.00011 0.00085 -0.00292 -0.00203 -0.44370 D55 -2.65018 -0.00002 0.00218 -0.00297 -0.00078 -2.65096 D56 1.66436 -0.00017 0.00094 -0.00380 -0.00284 1.66152 D57 2.75825 -0.00006 -0.00275 -0.00534 -0.00805 2.75020 D58 0.54973 0.00003 -0.00142 -0.00539 -0.00680 0.54293 D59 -1.41892 -0.00012 -0.00266 -0.00622 -0.00885 -1.42777 D60 0.87843 -0.00008 -0.00858 0.00253 -0.00605 0.87238 D61 -1.25005 -0.00002 -0.00745 0.00188 -0.00556 -1.25562 D62 3.00797 -0.00005 -0.00789 0.00129 -0.00659 3.00138 D63 3.07171 -0.00009 -0.01022 0.00322 -0.00700 3.06471 D64 0.94322 -0.00003 -0.00909 0.00257 -0.00651 0.93671 D65 -1.08194 -0.00006 -0.00953 0.00198 -0.00754 -1.08947 D66 -1.18908 -0.00004 -0.00758 0.00283 -0.00474 -1.19382 D67 2.96562 0.00002 -0.00645 0.00218 -0.00425 2.96137 D68 0.94046 -0.00001 -0.00689 0.00159 -0.00528 0.93518 Item Value Threshold Converged? Maximum Force 0.001333 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.141392 0.001800 NO RMS Displacement 0.027220 0.001200 NO Predicted change in Energy=-4.464184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079887 0.049213 -0.063666 2 6 0 -0.137265 -0.159211 1.431969 3 6 0 1.191068 -0.091427 2.178024 4 6 0 1.142567 -0.066818 3.584298 5 6 0 2.298023 0.025355 4.401019 6 6 0 3.523379 0.005756 3.809518 7 6 0 3.665372 -0.024078 2.332412 8 6 0 2.407282 -0.042311 1.512297 9 6 0 2.466509 0.056770 0.024688 10 6 0 1.216604 -0.510671 -0.667978 11 1 0 1.225746 -1.604054 -0.585347 12 1 0 1.264839 -0.276393 -1.734728 13 1 0 3.388137 -0.399103 -0.352590 14 1 0 2.570677 1.133690 -0.206834 15 7 0 4.608903 -1.274763 1.947931 16 8 0 4.795436 -2.075492 2.838951 17 8 0 5.046953 -1.284482 0.819055 18 1 0 4.287967 0.820907 2.006513 19 1 0 4.435698 0.003181 4.398162 20 1 0 2.197275 0.070981 5.480212 21 1 0 0.153576 -0.121137 4.036252 22 8 0 -1.149602 -0.359811 2.066975 23 1 0 -0.972222 -0.399852 -0.507517 24 1 0 -0.144724 1.133678 -0.244827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511177 0.000000 3 C 2.580751 1.525012 0.000000 4 C 3.849090 2.505799 1.407326 0.000000 5 C 5.058501 3.844470 2.486100 1.417959 0.000000 6 C 5.290271 4.368096 2.847963 2.392542 1.360791 7 C 4.446743 3.910128 2.480030 2.816663 2.480165 8 C 2.945852 2.548496 1.387364 2.427610 2.891579 9 C 2.547939 2.967612 2.507102 3.799858 4.379685 10 C 1.536083 2.523145 2.876828 4.276019 5.210712 11 H 2.170281 2.831066 3.150470 4.444767 5.354306 12 H 2.169506 3.465198 3.917815 5.324557 6.229439 13 H 3.508796 3.958617 3.365379 4.544456 4.895437 14 H 2.867417 3.419096 3.015258 4.225329 4.747110 15 N 5.271071 4.902732 3.624200 4.018995 3.612218 16 O 6.058740 5.475698 4.167110 4.234828 3.618105 17 O 5.370515 5.340226 4.258876 4.936953 4.701356 18 H 4.894824 4.568743 3.233041 3.629188 3.213477 19 H 6.348270 5.453133 3.932631 3.392932 2.137792 20 H 5.993373 4.678818 3.455905 2.173911 1.084846 21 H 4.110091 2.620749 2.128447 1.088722 2.180177 22 O 2.418930 1.211735 2.358623 2.764445 4.181176 23 H 1.093127 2.125246 3.462237 4.618030 5.913462 24 H 1.101402 2.117371 3.025793 4.214322 5.364632 6 7 8 9 10 6 C 0.000000 7 C 1.484215 0.000000 8 C 2.554448 1.501903 0.000000 9 C 3.929951 2.601807 1.492081 0.000000 10 C 5.063188 3.903278 2.527978 1.537543 0.000000 11 H 5.213966 4.118424 2.869700 2.161011 1.096539 12 H 5.993269 4.729466 3.450093 2.156514 1.093238 13 H 4.183938 2.725204 2.137096 1.095243 2.197151 14 H 4.279131 2.997759 2.089280 1.106440 2.179470 15 N 2.506711 1.613162 2.560440 3.172018 4.351380 16 O 2.625209 2.396231 3.405454 4.229719 5.249310 17 O 3.595672 2.405750 2.998573 3.014742 4.181104 18 H 2.121295 1.099015 2.127527 2.798080 4.284773 19 H 1.085742 2.204874 3.527713 4.796650 6.024316 20 H 2.134016 3.474621 3.975083 5.462182 6.253021 21 H 3.379805 3.904510 3.384634 4.633999 4.838547 22 O 5.000685 4.833958 3.613848 4.173815 3.619621 23 H 6.245938 5.451026 3.953294 3.509503 2.197496 24 H 5.582553 4.743352 3.314086 2.837411 2.176270 11 12 13 14 15 11 H 0.000000 12 H 1.756499 0.000000 13 H 2.486366 2.536485 0.000000 14 H 3.073655 2.455200 1.743255 0.000000 15 N 4.239302 5.073606 2.747625 3.820736 0.000000 16 O 4.968980 6.051480 3.869975 4.952293 1.212386 17 O 4.083637 4.673589 2.215473 3.609978 1.210926 18 H 4.687790 4.933585 2.804191 2.818834 2.120911 19 H 6.141853 6.909765 4.881481 5.095326 2.768894 20 H 6.367151 7.283232 5.971659 5.797524 4.483747 21 H 4.970691 5.879049 5.459082 5.041900 5.053898 22 O 3.771635 4.504379 5.142656 4.608821 5.831955 23 H 2.507434 2.554551 4.363110 3.872247 6.159842 24 H 3.080473 2.488970 3.852549 2.715667 5.762443 16 17 18 19 20 16 O 0.000000 17 O 2.183790 0.000000 18 H 3.056076 2.533531 0.000000 19 H 2.623248 3.852495 2.531893 0.000000 20 H 4.281827 5.628883 4.123102 2.487161 0.000000 21 H 5.176862 5.970667 4.701115 4.299187 2.509709 22 O 6.235623 6.388241 5.564613 6.063149 4.799725 23 H 6.875500 6.226784 5.956526 7.312573 6.791193 24 H 6.649334 5.825191 4.981477 6.619338 6.276174 21 22 23 24 21 H 0.000000 22 O 2.373455 0.000000 23 H 4.689450 2.580907 0.000000 24 H 4.471149 2.929969 1.762235 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 -2.839190 -1.030739 -0.076390 2 6 0 -2.382619 0.376570 0.231312 3 6 0 -0.923978 0.699070 -0.075317 4 6 0 -0.530664 2.048335 -0.002130 5 6 0 0.784812 2.491908 -0.290873 6 6 0 1.742496 1.567125 -0.572597 7 6 0 1.414850 0.122493 -0.665228 8 6 0 -0.010973 -0.284696 -0.426608 9 6 0 -0.442946 -1.698656 -0.627659 10 6 0 -1.718793 -2.056401 0.152258 11 1 0 -1.480776 -2.117896 1.220885 12 1 0 -2.053569 -3.051581 -0.152224 13 1 0 0.380751 -2.385478 -0.405501 14 1 0 -0.619352 -1.813723 -1.713868 15 7 0 2.404575 -0.677251 0.326308 16 8 0 3.007893 0.011118 1.121314 17 8 0 2.458417 -1.877055 0.171674 18 1 0 1.734350 -0.264239 -1.643079 19 1 0 2.777475 1.854672 -0.730617 20 1 0 1.022547 3.549478 -0.247062 21 1 0 -1.298582 2.761838 0.292032 22 8 0 -3.087373 1.252002 0.684348 23 1 0 -3.725906 -1.243674 0.526370 24 1 0 -3.158420 -1.047218 -1.130386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1117195 0.5863702 0.4204993 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 883.5093635811 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-13362/572040/Gau-31744.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.000537 0.000887 0.003678 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) = -667.101133503 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 0.000058685 -0.000105050 0.000012319 2 6 0.000299765 -0.000116462 0.000134122 3 6 -0.000901939 0.000151728 0.000108774 4 6 -0.000091586 -0.000061596 -0.000571161 5 6 0.000343319 -0.000041422 0.000324214 6 6 -0.000069165 0.000131646 0.000325081 7 6 0.000365371 -0.000269932 0.000492802 8 6 0.000076005 -0.000341910 -0.000634359 9 6 0.000188859 -0.000038717 0.000125913 10 6 -0.000198781 -0.000075293 -0.000044829 11 1 0.000005469 0.000016175 0.000011016 12 1 0.000044278 0.000016049 0.000006387 13 1 -0.000012607 0.000086032 0.000016365 14 1 -0.000057523 0.000019067 -0.000035456 15 7 -0.000783245 0.000544429 -0.000232024 16 8 0.000140187 -0.000748059 0.000651440 17 8 0.000241565 0.000093339 -0.000519753 18 1 0.000363732 0.000653789 -0.000335218 19 1 0.000020383 0.000022219 -0.000019491 20 1 -0.000153053 -0.000137194 0.000017689 21 1 -0.000014424 0.000066835 0.000078755 22 8 0.000130675 0.000117632 0.000055521 23 1 -0.000025568 0.000010434 0.000034267 24 1 0.000029598 0.000006261 -0.000002375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901939 RMS 0.000284641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993832 RMS 0.000169154 Search for a local minimum. Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -4.51D-05 DEPred=-4.46D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.2351D+00 4.7233D-01 Trust test= 1.01D+00 RLast= 1.57D-01 DXMaxT set to 7.34D-01 ITU= 1 1 1 1 1 1 1 -1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00149 0.00226 0.00673 0.00776 0.00945 Eigenvalues --- 0.01276 0.01499 0.01697 0.02066 0.02296 Eigenvalues --- 0.02647 0.02858 0.03257 0.03349 0.03807 Eigenvalues --- 0.04349 0.05027 0.05606 0.05654 0.05979 Eigenvalues --- 0.06796 0.07294 0.08122 0.08259 0.09390 Eigenvalues --- 0.09543 0.10713 0.12325 0.15495 0.15918 Eigenvalues --- 0.16065 0.17383 0.18910 0.19282 0.20132 Eigenvalues --- 0.20812 0.22216 0.23132 0.23901 0.24574 Eigenvalues --- 0.25043 0.25218 0.27239 0.28783 0.28929 Eigenvalues --- 0.29676 0.29923 0.30797 0.31778 0.31860 Eigenvalues --- 0.31885 0.31927 0.32021 0.32070 0.32790 Eigenvalues --- 0.33283 0.33555 0.34631 0.37058 0.42793 Eigenvalues --- 0.46661 0.50569 0.51252 0.55577 0.80424 Eigenvalues --- 0.97645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-2.92552600D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23877 -0.21743 -0.14699 0.17032 -0.30398 RFO-DIIS coefs: 0.17657 0.08274 Iteration 1 RMS(Cart)= 0.01060936 RMS(Int)= 0.00016932 Iteration 2 RMS(Cart)= 0.00017160 RMS(Int)= 0.00005075 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85571 -0.00005 0.00033 -0.00014 0.00019 2.85590 R2 2.90278 -0.00002 0.00036 -0.00023 0.00010 2.90288 R3 2.06571 0.00000 -0.00007 0.00009 0.00002 2.06573 R4 2.08135 0.00000 -0.00013 0.00010 -0.00003 2.08132 R5 2.88185 -0.00053 -0.00173 -0.00028 -0.00199 2.87987 R6 2.28985 -0.00010 0.00003 -0.00002 0.00002 2.28986 R7 2.65946 -0.00019 0.00064 -0.00061 0.00001 2.65947 R8 2.62174 0.00033 -0.00051 0.00064 0.00019 2.62193 R9 2.67955 0.00036 -0.00012 0.00065 0.00047 2.68002 R10 2.05739 0.00004 0.00007 0.00005 0.00012 2.05751 R11 2.57152 0.00005 0.00076 -0.00063 0.00009 2.57161 R12 2.05006 0.00003 0.00014 -0.00006 0.00009 2.05015 R13 2.80476 0.00035 0.00088 0.00003 0.00092 2.80568 R14 2.05175 0.00001 0.00029 -0.00006 0.00022 2.05198 R15 2.83818 0.00043 -0.00034 0.00107 0.00079 2.83897 R16 3.04843 -0.00013 -0.00245 -0.00065 -0.00310 3.04533 R17 2.07684 0.00081 0.00099 0.00055 0.00154 2.07838 R18 2.81962 -0.00009 0.00043 -0.00041 0.00003 2.81965 R19 2.90553 0.00015 0.00066 0.00029 0.00094 2.90647 R20 2.06971 -0.00005 -0.00014 0.00005 -0.00010 2.06961 R21 2.09087 0.00002 -0.00025 0.00007 -0.00018 2.09069 R22 2.07216 -0.00001 -0.00010 -0.00000 -0.00010 2.07206 R23 2.06592 -0.00000 -0.00011 0.00008 -0.00004 2.06588 R24 2.29108 0.00099 0.00092 0.00069 0.00161 2.29269 R25 2.28832 0.00057 -0.00026 0.00142 0.00115 2.28947 A1 1.95103 0.00004 0.00083 -0.00009 0.00076 1.95179 A2 1.89042 -0.00004 -0.00076 0.00032 -0.00044 1.88998 A3 1.87167 -0.00000 0.00004 -0.00016 -0.00014 1.87154 A4 1.96007 0.00004 -0.00010 0.00027 0.00016 1.96022 A5 1.92182 -0.00005 -0.00003 -0.00031 -0.00034 1.92148 A6 1.86466 0.00001 -0.00002 -0.00003 -0.00005 1.86461 A7 2.03195 0.00003 -0.00012 0.00019 0.00016 2.03210 A8 2.18122 0.00011 0.00055 -0.00032 0.00022 2.18144 A9 2.06995 -0.00015 -0.00053 0.00014 -0.00039 2.06957 A10 2.04835 -0.00002 0.00097 0.00013 0.00098 2.04933 A11 2.12987 0.00007 -0.00029 0.00021 -0.00007 2.12981 A12 2.10492 -0.00005 -0.00068 -0.00032 -0.00088 2.10404 A13 2.15149 0.00023 0.00036 0.00067 0.00112 2.15261 A14 2.03225 -0.00004 0.00004 -0.00012 -0.00011 2.03214 A15 2.09944 -0.00019 -0.00043 -0.00055 -0.00101 2.09844 A16 2.07427 -0.00004 0.00008 -0.00003 0.00010 2.07437 A17 2.09444 -0.00014 -0.00028 -0.00065 -0.00095 2.09349 A18 2.11372 0.00018 0.00003 0.00080 0.00081 2.11453 A19 2.11651 -0.00010 -0.00099 -0.00011 -0.00089 2.11562 A20 2.11884 0.00008 -0.00031 0.00063 0.00034 2.11917 A21 2.04781 0.00002 0.00111 -0.00056 0.00056 2.04837 A22 2.05278 0.00009 -0.00006 0.00035 0.00060 2.05339 A23 1.88466 0.00027 0.00189 -0.00040 0.00142 1.88608 A24 1.91119 -0.00000 -0.00028 0.00183 0.00170 1.91289 A25 1.92878 -0.00052 -0.00374 -0.00340 -0.00715 1.92163 A26 1.89858 0.00003 -0.00174 0.00112 -0.00055 1.89804 A27 1.76611 0.00014 0.00413 0.00054 0.00461 1.77072 A28 2.06319 -0.00011 0.00036 -0.00036 0.00022 2.06340 A29 2.11246 -0.00004 0.00132 -0.00056 0.00074 2.11320 A30 2.10640 0.00015 -0.00176 0.00102 -0.00089 2.10550 A31 1.97401 -0.00009 -0.00133 -0.00008 -0.00137 1.97264 A32 1.92751 0.00002 0.00073 0.00031 0.00102 1.92853 A33 1.85146 0.00006 0.00092 -0.00036 0.00056 1.85202 A34 1.95548 0.00005 -0.00059 0.00088 0.00027 1.95575 A35 1.91929 -0.00002 -0.00047 -0.00049 -0.00097 1.91831 A36 1.82742 -0.00002 0.00098 -0.00036 0.00063 1.82806 A37 1.95452 -0.00002 -0.00008 -0.00046 -0.00052 1.95400 A38 1.91860 0.00001 0.00007 0.00030 0.00037 1.91897 A39 1.92092 0.00003 -0.00019 0.00010 -0.00010 1.92082 A40 1.90421 0.00001 -0.00002 0.00025 0.00022 1.90443 A41 1.90142 -0.00003 -0.00005 -0.00023 -0.00029 1.90113 A42 1.86173 0.00000 0.00029 0.00006 0.00035 1.86208 A43 2.01183 0.00019 -0.00117 0.00129 0.00013 2.01196 A44 2.02639 -0.00017 0.00059 -0.00124 -0.00064 2.02575 A45 2.24487 -0.00002 0.00059 -0.00005 0.00055 2.24542 D1 0.58856 -0.00002 -0.00082 -0.00141 -0.00222 0.58634 D2 -2.56585 -0.00004 -0.00268 -0.00020 -0.00287 -2.56872 D3 2.75712 0.00003 -0.00092 -0.00091 -0.00182 2.75530 D4 -0.39729 0.00000 -0.00278 0.00030 -0.00247 -0.39976 D5 -1.51945 0.00001 -0.00130 -0.00087 -0.00216 -1.52162 D6 1.60932 -0.00001 -0.00316 0.00034 -0.00281 1.60651 D7 -0.94687 -0.00001 0.00096 -0.00060 0.00036 -0.94651 D8 1.17287 -0.00000 0.00093 -0.00039 0.00055 1.17342 D9 -3.06467 0.00002 0.00121 -0.00007 0.00114 -3.06353 D10 -3.07590 -0.00001 0.00141 -0.00115 0.00026 -3.07564 D11 -0.95616 -0.00001 0.00138 -0.00094 0.00045 -0.95571 D12 1.08948 0.00002 0.00166 -0.00062 0.00104 1.09053 D13 1.13171 -0.00001 0.00152 -0.00107 0.00045 1.13216 D14 -3.03174 -0.00001 0.00149 -0.00086 0.00064 -3.03110 D15 -0.98609 0.00001 0.00177 -0.00054 0.00123 -0.98486 D16 2.96771 0.00008 0.00206 0.00487 0.00692 2.97464 D17 -0.16323 0.00004 -0.00055 0.00275 0.00220 -0.16103 D18 -0.16192 0.00010 0.00378 0.00374 0.00752 -0.15440 D19 2.99032 0.00006 0.00117 0.00162 0.00280 2.99312 D20 -3.11627 -0.00009 -0.00357 -0.00245 -0.00602 -3.12230 D21 0.02345 -0.00004 0.00024 -0.00417 -0.00393 0.01952 D22 0.01483 -0.00005 -0.00099 -0.00037 -0.00137 0.01346 D23 -3.12863 -0.00000 0.00281 -0.00208 0.00072 -3.12790 D24 -3.10607 0.00000 0.00132 0.00068 0.00199 -3.10408 D25 0.08657 0.00002 0.00222 -0.00172 0.00050 0.08707 D26 0.04651 -0.00004 -0.00140 -0.00150 -0.00289 0.04362 D27 -3.04404 -0.00003 -0.00049 -0.00391 -0.00438 -3.04841 D28 -0.07417 0.00006 0.00062 0.00226 0.00287 -0.07130 D29 3.10875 0.00011 0.00498 -0.00106 0.00393 3.11268 D30 3.06935 0.00001 -0.00333 0.00404 0.00070 3.07006 D31 -0.03091 0.00006 0.00103 0.00072 0.00176 -0.02915 D32 0.06747 -0.00001 0.00218 -0.00220 -0.00000 0.06747 D33 -3.06536 0.00006 -0.00520 0.00314 -0.00203 -3.06739 D34 -3.11592 -0.00006 -0.00225 0.00113 -0.00112 -3.11704 D35 0.03443 -0.00000 -0.00963 0.00646 -0.00314 0.03129 D36 -0.00783 -0.00008 -0.00449 0.00038 -0.00410 -0.01193 D37 -2.20420 0.00033 -0.00120 0.00511 0.00398 -2.20022 D38 2.17038 0.00003 -0.00666 0.00382 -0.00287 2.16751 D39 3.12535 -0.00014 0.00257 -0.00474 -0.00215 3.12320 D40 0.92898 0.00027 0.00587 -0.00001 0.00593 0.93491 D41 -0.97963 -0.00003 0.00040 -0.00130 -0.00092 -0.98055 D42 -0.05001 0.00009 0.00399 0.00149 0.00546 -0.04455 D43 3.04073 0.00008 0.00318 0.00384 0.00699 3.04771 D44 2.12453 0.00008 0.00336 -0.00182 0.00156 2.12609 D45 -1.06792 0.00006 0.00255 0.00053 0.00308 -1.06483 D46 -2.23447 0.00000 0.00537 -0.00229 0.00313 -2.23134 D47 0.85626 -0.00001 0.00456 0.00006 0.00466 0.86093 D48 0.24130 -0.00002 0.03503 -0.00074 0.03437 0.27567 D49 -2.88749 -0.00002 0.03130 -0.00072 0.03066 -2.85683 D50 -2.02630 0.00005 0.03619 0.00162 0.03776 -1.98854 D51 1.12810 0.00005 0.03246 0.00164 0.03404 1.16214 D52 2.24778 0.00014 0.03750 0.00140 0.03888 2.28666 D53 -0.88101 0.00014 0.03377 0.00142 0.03517 -0.84584 D54 -0.44370 -0.00003 -0.00176 -0.00055 -0.00232 -0.44601 D55 -2.65096 -0.00005 -0.00052 -0.00192 -0.00244 -2.65340 D56 1.66152 -0.00007 -0.00252 -0.00145 -0.00395 1.65757 D57 2.75020 -0.00001 -0.00088 -0.00298 -0.00387 2.74633 D58 0.54293 -0.00003 0.00037 -0.00434 -0.00399 0.53894 D59 -1.42777 -0.00005 -0.00163 -0.00387 -0.00550 -1.43327 D60 0.87238 0.00001 -0.00042 0.00181 0.00140 0.87378 D61 -1.25562 0.00000 -0.00045 0.00157 0.00113 -1.25449 D62 3.00138 0.00001 -0.00075 0.00148 0.00074 3.00212 D63 3.06471 0.00001 -0.00098 0.00288 0.00190 3.06661 D64 0.93671 0.00000 -0.00101 0.00263 0.00163 0.93834 D65 -1.08947 0.00001 -0.00131 0.00255 0.00124 -1.08823 D66 -1.19382 0.00001 -0.00042 0.00266 0.00224 -1.19158 D67 2.96137 0.00000 -0.00045 0.00241 0.00196 2.96333 D68 0.93518 0.00001 -0.00075 0.00232 0.00158 0.93676 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.076636 0.001800 NO RMS Displacement 0.010612 0.001200 NO Predicted change in Energy=-1.420390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078110 0.044654 -0.063440 2 6 0 -0.135882 -0.156528 1.433269 3 6 0 1.191313 -0.085903 2.178936 4 6 0 1.144075 -0.063087 3.585288 5 6 0 2.299798 0.024269 4.402593 6 6 0 3.525276 0.005082 3.811226 7 6 0 3.666239 -0.019359 2.333431 8 6 0 2.407707 -0.038046 1.513243 9 6 0 2.468258 0.057401 0.025435 10 6 0 1.219326 -0.515680 -0.665444 11 1 0 1.230558 -1.608657 -0.578501 12 1 0 1.267406 -0.285145 -1.732995 13 1 0 3.391164 -0.396681 -0.350728 14 1 0 2.568179 1.133917 -0.209365 15 7 0 4.601521 -1.271753 1.941312 16 8 0 4.754882 -2.097847 2.816523 17 8 0 5.064562 -1.260483 0.821809 18 1 0 4.287723 0.827695 2.008032 19 1 0 4.437799 0.000785 4.399763 20 1 0 2.198040 0.064909 5.481938 21 1 0 0.155317 -0.116933 4.037960 22 8 0 -1.148375 -0.352927 2.069356 23 1 0 -0.969823 -0.407874 -0.505041 24 1 0 -0.144640 1.128119 -0.249808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511275 0.000000 3 C 2.580064 1.523960 0.000000 4 C 3.849489 2.505635 1.407330 0.000000 5 C 5.059675 3.844750 2.487072 1.418208 0.000000 6 C 5.291408 4.368624 2.849567 2.392867 1.360838 7 C 4.446262 3.909633 2.480637 2.816092 2.480019 8 C 2.944836 2.547603 1.387464 2.427090 2.892036 9 C 2.547950 2.968048 2.507727 3.800071 4.380524 10 C 1.536139 2.523920 2.876802 4.275421 5.209986 11 H 2.170561 2.832500 3.150203 4.442229 5.349861 12 H 2.169469 3.465688 3.917741 5.324346 6.229527 13 H 3.509013 3.959845 3.366768 4.544548 4.895134 14 H 2.865420 3.416934 3.014582 4.226143 4.751158 15 N 5.258413 4.893345 3.618318 4.014656 3.610472 16 O 6.020159 5.440743 4.141674 4.215350 3.611985 17 O 5.379045 5.351375 4.268898 4.943763 4.702821 18 H 4.895370 4.568077 3.232898 3.628189 3.214228 19 H 6.349452 5.453750 3.934369 3.393533 2.138132 20 H 5.994371 4.678455 3.456308 2.173593 1.084892 21 H 4.111214 2.621217 2.128431 1.088786 2.179838 22 O 2.419165 1.211743 2.357424 2.763582 4.180451 23 H 1.093135 2.125013 3.460911 4.617167 5.912870 24 H 1.101388 2.117343 3.026123 4.217549 5.370158 6 7 8 9 10 6 C 0.000000 7 C 1.484704 0.000000 8 C 2.555689 1.502319 0.000000 9 C 3.930934 2.601519 1.492096 0.000000 10 C 5.062526 3.902175 2.527263 1.538040 0.000000 11 H 5.209567 4.115551 2.868430 2.161570 1.096486 12 H 5.993379 4.728728 3.449551 2.156724 1.093218 13 H 4.183451 2.724472 2.137801 1.095191 2.197746 14 H 4.284326 3.000265 2.089647 1.106346 2.179125 15 N 2.507028 1.611521 2.553056 3.160387 4.336596 16 O 2.631288 2.395545 3.383866 4.202847 5.208407 17 O 3.592725 2.404308 3.005214 3.018580 4.189569 18 H 2.123565 1.099830 2.128094 2.799017 4.285696 19 H 1.085860 2.205773 3.529133 4.797608 6.023423 20 H 2.134575 3.475026 3.975563 5.463195 6.251821 21 H 3.379782 3.904039 3.384329 4.634701 4.838710 22 O 5.000530 4.833376 3.613051 4.174449 3.620998 23 H 6.245527 5.449857 3.951955 3.509741 2.197663 24 H 5.587620 4.744748 3.314026 2.837152 2.176059 11 12 13 14 15 11 H 0.000000 12 H 1.756672 0.000000 13 H 2.487767 2.536424 0.000000 14 H 3.073630 2.455035 1.743564 0.000000 15 N 4.222127 5.058681 2.735720 3.814071 0.000000 16 O 4.917963 6.012195 3.845149 4.937810 1.213238 17 O 4.096545 4.679391 2.218391 3.609487 1.211537 18 H 4.687453 4.935181 2.804757 2.822667 2.123818 19 H 6.136759 6.909693 4.880634 5.101326 2.773110 20 H 6.361270 7.283122 5.971315 5.802646 4.483237 21 H 4.969214 5.879538 5.459812 5.042450 5.049582 22 O 3.774563 4.505383 5.144525 4.606089 5.824255 23 H 2.507778 2.555020 4.363730 3.870659 6.145795 24 H 3.080446 2.488179 3.851897 2.713127 5.752081 16 17 18 19 20 16 O 0.000000 17 O 2.185398 0.000000 18 H 3.070944 2.524102 0.000000 19 H 2.647914 3.845177 2.535090 0.000000 20 H 4.280116 5.629424 4.125123 2.488320 0.000000 21 H 5.154797 5.979300 4.699970 4.299351 2.508159 22 O 6.200924 6.401611 5.563164 6.063106 4.797791 23 H 6.830889 6.237088 5.956841 7.312077 6.789904 24 H 6.619257 5.830057 4.983366 6.624812 6.282633 21 22 23 24 21 H 0.000000 22 O 2.372911 0.000000 23 H 4.689290 2.581166 0.000000 24 H 4.474940 2.929079 1.762199 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 -2.831899 -1.039391 -0.072214 2 6 0 -2.380914 0.371401 0.228167 3 6 0 -0.924765 0.698281 -0.080432 4 6 0 -0.533841 2.048185 -0.006185 5 6 0 0.781822 2.495291 -0.289804 6 6 0 1.742385 1.573284 -0.571054 7 6 0 1.416768 0.127992 -0.668267 8 6 0 -0.008344 -0.283190 -0.429634 9 6 0 -0.434297 -1.699507 -0.627012 10 6 0 -1.706982 -2.059863 0.157834 11 1 0 -1.466103 -2.116661 1.226025 12 1 0 -2.038438 -3.057322 -0.142729 13 1 0 0.392470 -2.382948 -0.406085 14 1 0 -0.614737 -1.817487 -1.712150 15 7 0 2.398547 -0.673485 0.327095 16 8 0 2.968362 0.008554 1.152976 17 8 0 2.478226 -1.869025 0.147775 18 1 0 1.736602 -0.257205 -1.647530 19 1 0 2.777087 1.863363 -0.727062 20 1 0 1.016523 3.553380 -0.241271 21 1 0 -1.303603 2.760279 0.286805 22 8 0 -3.089000 1.246597 0.676461 23 1 0 -3.716371 -1.253085 0.533583 24 1 0 -3.153575 -1.061832 -1.125341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1091136 0.5883060 0.4217635 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 883.7874717767 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-13362/572040/Gau-31744.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000349 0.000851 -0.001271 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.101154981 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012841 -0.000163881 0.000021603 2 6 0.000116046 0.000109425 0.000022141 3 6 -0.000295885 -0.000066261 0.000193151 4 6 -0.000130223 -0.000126148 -0.000400042 5 6 0.000342387 -0.000118460 0.000199673 6 6 -0.000221407 0.000221403 0.000084879 7 6 0.000503445 -0.000124822 0.000127397 8 6 0.000131615 -0.000045487 -0.000404979 9 6 -0.000179960 -0.000098892 0.000075076 10 6 -0.000114925 0.000028535 0.000011160 11 1 0.000006615 -0.000003815 0.000006530 12 1 0.000036177 -0.000010079 -0.000007743 13 1 -0.000012777 0.000122199 0.000013079 14 1 -0.000010620 0.000038573 -0.000021251 15 7 -0.000355443 0.000222996 0.000068670 16 8 0.000074325 -0.000081980 -0.000075152 17 8 0.000064831 -0.000054096 0.000184279 18 1 0.000143645 0.000078179 -0.000045065 19 1 0.000034943 -0.000038479 -0.000064887 20 1 -0.000075877 -0.000047127 -0.000011230 21 1 -0.000006406 0.000085521 0.000022187 22 8 -0.000056848 0.000041400 -0.000001334 23 1 -0.000010856 0.000015249 -0.000007190 24 1 0.000004356 0.000016049 0.000009049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503445 RMS 0.000144268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469321 RMS 0.000082474 Search for a local minimum. Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -2.15D-05 DEPred=-1.42D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 9.04D-02 DXNew= 1.2351D+00 2.7117D-01 Trust test= 1.51D+00 RLast= 9.04D-02 DXMaxT set to 7.34D-01 ITU= 1 1 1 1 1 1 1 1 -1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00118 0.00179 0.00670 0.00758 0.00936 Eigenvalues --- 0.01280 0.01524 0.01690 0.02125 0.02282 Eigenvalues --- 0.02647 0.02937 0.03280 0.03364 0.03707 Eigenvalues --- 0.04359 0.05026 0.05538 0.05653 0.05989 Eigenvalues --- 0.06782 0.07378 0.08122 0.08253 0.09398 Eigenvalues --- 0.09549 0.10697 0.12329 0.15475 0.15967 Eigenvalues --- 0.16029 0.18269 0.18899 0.19096 0.20106 Eigenvalues --- 0.20793 0.22126 0.23507 0.23833 0.24611 Eigenvalues --- 0.25114 0.25286 0.26953 0.28736 0.28969 Eigenvalues --- 0.29100 0.29741 0.30950 0.31800 0.31877 Eigenvalues --- 0.31920 0.31976 0.32017 0.32059 0.32765 Eigenvalues --- 0.33284 0.33562 0.34632 0.40266 0.43187 Eigenvalues --- 0.46906 0.50562 0.51120 0.54664 0.80896 Eigenvalues --- 0.97725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.53494047D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43578 0.17655 -0.75271 -0.22582 0.36519 RFO-DIIS coefs: 0.16489 -0.10368 -0.06020 Iteration 1 RMS(Cart)= 0.01025266 RMS(Int)= 0.00009001 Iteration 2 RMS(Cart)= 0.00011144 RMS(Int)= 0.00001879 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85590 -0.00010 0.00016 -0.00004 0.00012 2.85602 R2 2.90288 -0.00006 0.00029 -0.00013 0.00015 2.90303 R3 2.06573 0.00001 0.00003 -0.00005 -0.00003 2.06570 R4 2.08132 0.00001 -0.00007 0.00010 0.00003 2.08135 R5 2.87987 -0.00008 -0.00218 0.00094 -0.00123 2.87864 R6 2.28986 0.00004 0.00002 0.00006 0.00009 2.28995 R7 2.65947 -0.00021 0.00004 -0.00035 -0.00029 2.65918 R8 2.62193 0.00027 -0.00012 0.00047 0.00035 2.62228 R9 2.68002 0.00022 0.00048 0.00024 0.00074 2.68077 R10 2.05751 0.00001 0.00006 0.00002 0.00007 2.05758 R11 2.57161 -0.00010 0.00018 -0.00034 -0.00016 2.57145 R12 2.05015 -0.00001 0.00012 -0.00009 0.00003 2.05018 R13 2.80568 0.00004 0.00040 0.00009 0.00046 2.80615 R14 2.05198 -0.00001 0.00028 -0.00013 0.00015 2.05212 R15 2.83897 0.00047 0.00046 0.00013 0.00056 2.83953 R16 3.04533 -0.00024 0.00328 -0.00188 0.00140 3.04674 R17 2.07838 0.00016 0.00208 -0.00221 -0.00013 2.07825 R18 2.81965 -0.00003 0.00020 -0.00060 -0.00041 2.81925 R19 2.90647 0.00006 0.00080 -0.00036 0.00043 2.90691 R20 2.06961 -0.00007 -0.00015 0.00018 0.00003 2.06964 R21 2.09069 0.00004 -0.00016 0.00021 0.00005 2.09074 R22 2.07206 0.00000 -0.00008 0.00004 -0.00004 2.07202 R23 2.06588 0.00001 -0.00005 0.00004 -0.00001 2.06587 R24 2.29269 0.00001 0.00101 -0.00076 0.00026 2.29294 R25 2.28947 -0.00015 -0.00058 0.00036 -0.00022 2.28925 A1 1.95179 0.00002 0.00047 -0.00001 0.00047 1.95226 A2 1.88998 0.00000 -0.00030 0.00026 -0.00004 1.88994 A3 1.87154 -0.00002 -0.00012 -0.00008 -0.00021 1.87133 A4 1.96022 0.00002 0.00003 0.00020 0.00023 1.96046 A5 1.92148 -0.00002 -0.00035 -0.00017 -0.00053 1.92095 A6 1.86461 -0.00000 0.00026 -0.00021 0.00005 1.86466 A7 2.03210 0.00002 -0.00014 0.00031 0.00018 2.03228 A8 2.18144 -0.00004 0.00038 -0.00042 -0.00007 2.18137 A9 2.06957 0.00003 -0.00019 0.00012 -0.00010 2.06946 A10 2.04933 -0.00010 0.00141 -0.00061 0.00078 2.05011 A11 2.12981 0.00008 -0.00013 0.00013 -0.00001 2.12980 A12 2.10404 0.00002 -0.00123 0.00047 -0.00077 2.10327 A13 2.15261 0.00010 0.00074 -0.00021 0.00055 2.15316 A14 2.03214 -0.00003 0.00020 0.00002 0.00020 2.03233 A15 2.09844 -0.00007 -0.00091 0.00019 -0.00075 2.09769 A16 2.07437 -0.00003 0.00030 -0.00030 -0.00001 2.07436 A17 2.09349 -0.00006 -0.00092 0.00012 -0.00081 2.09269 A18 2.11453 0.00009 0.00056 0.00030 0.00085 2.11537 A19 2.11562 0.00008 -0.00065 0.00074 -0.00000 2.11562 A20 2.11917 0.00004 -0.00010 0.00031 0.00017 2.11934 A21 2.04837 -0.00012 0.00090 -0.00105 -0.00019 2.04818 A22 2.05339 -0.00004 0.00014 -0.00043 -0.00033 2.05305 A23 1.88608 -0.00010 -0.00109 -0.00046 -0.00154 1.88454 A24 1.91289 0.00002 0.00367 0.00030 0.00395 1.91684 A25 1.92163 0.00005 -0.00777 0.00059 -0.00715 1.91448 A26 1.89804 0.00005 0.00210 0.00136 0.00351 1.90155 A27 1.77072 0.00003 0.00338 -0.00154 0.00180 1.77252 A28 2.06340 -0.00013 0.00083 -0.00026 0.00052 2.06393 A29 2.11320 -0.00019 0.00073 -0.00077 -0.00002 2.11318 A30 2.10550 0.00032 -0.00144 0.00101 -0.00040 2.10510 A31 1.97264 0.00007 -0.00095 0.00028 -0.00067 1.97197 A32 1.92853 -0.00005 0.00081 -0.00039 0.00042 1.92896 A33 1.85202 0.00001 0.00024 -0.00032 -0.00009 1.85192 A34 1.95575 0.00002 -0.00009 0.00095 0.00085 1.95660 A35 1.91831 -0.00004 -0.00062 -0.00005 -0.00066 1.91765 A36 1.82806 -0.00002 0.00076 -0.00062 0.00014 1.82820 A37 1.95400 0.00000 -0.00044 -0.00019 -0.00064 1.95337 A38 1.91897 0.00003 0.00023 0.00011 0.00034 1.91930 A39 1.92082 -0.00000 -0.00048 0.00056 0.00008 1.92090 A40 1.90443 -0.00001 0.00026 -0.00013 0.00014 1.90457 A41 1.90113 -0.00001 0.00010 -0.00022 -0.00012 1.90101 A42 1.86208 -0.00000 0.00037 -0.00014 0.00023 1.86232 A43 2.01196 0.00012 -0.00008 0.00037 0.00027 2.01224 A44 2.02575 0.00007 -0.00057 -0.00032 -0.00090 2.02486 A45 2.24542 -0.00019 0.00070 -0.00005 0.00064 2.24607 D1 0.58634 -0.00004 0.00137 -0.00304 -0.00168 0.58466 D2 -2.56872 -0.00003 0.00102 -0.00238 -0.00137 -2.57009 D3 2.75530 -0.00000 0.00151 -0.00261 -0.00110 2.75420 D4 -0.39976 0.00001 0.00116 -0.00195 -0.00079 -0.40055 D5 -1.52162 -0.00001 0.00160 -0.00277 -0.00117 -1.52279 D6 1.60651 0.00000 0.00125 -0.00211 -0.00086 1.60565 D7 -0.94651 0.00002 0.00013 0.00029 0.00040 -0.94610 D8 1.17342 0.00002 0.00032 0.00007 0.00039 1.17381 D9 -3.06353 0.00004 0.00063 0.00030 0.00093 -3.06260 D10 -3.07564 -0.00001 0.00015 -0.00019 -0.00005 -3.07569 D11 -0.95571 -0.00001 0.00034 -0.00041 -0.00007 -0.95578 D12 1.09053 0.00000 0.00065 -0.00018 0.00047 1.09100 D13 1.13216 -0.00001 0.00004 0.00006 0.00009 1.13225 D14 -3.03110 -0.00001 0.00024 -0.00016 0.00008 -3.03102 D15 -0.98486 0.00001 0.00054 0.00008 0.00062 -0.98424 D16 2.97464 0.00006 0.00047 0.00224 0.00270 2.97734 D17 -0.16103 0.00005 -0.00332 0.00405 0.00072 -0.16031 D18 -0.15440 0.00004 0.00080 0.00163 0.00242 -0.15198 D19 2.99312 0.00004 -0.00299 0.00344 0.00044 2.99356 D20 -3.12230 -0.00001 -0.00404 0.00242 -0.00163 -3.12392 D21 0.01952 -0.00003 -0.00129 -0.00129 -0.00259 0.01693 D22 0.01346 -0.00000 -0.00030 0.00064 0.00033 0.01379 D23 -3.12790 -0.00002 0.00246 -0.00307 -0.00063 -3.12854 D24 -3.10408 -0.00002 0.00681 -0.00227 0.00452 -3.09957 D25 0.08707 -0.00003 0.00426 -0.00206 0.00220 0.08927 D26 0.04362 -0.00003 0.00287 -0.00041 0.00247 0.04609 D27 -3.04841 -0.00003 0.00032 -0.00019 0.00015 -3.04827 D28 -0.07130 0.00004 0.00069 -0.00009 0.00058 -0.07072 D29 3.11268 0.00002 0.00296 -0.00315 -0.00021 3.11247 D30 3.07006 0.00006 -0.00217 0.00376 0.00158 3.07163 D31 -0.02915 0.00004 0.00009 0.00070 0.00078 -0.02837 D32 0.06747 -0.00005 -0.00373 -0.00062 -0.00436 0.06312 D33 -3.06739 0.00001 -0.00145 0.00036 -0.00109 -3.06847 D34 -3.11704 -0.00004 -0.00605 0.00248 -0.00359 -3.12063 D35 0.03129 0.00003 -0.00377 0.00346 -0.00032 0.03096 D36 -0.01193 0.00002 0.00615 0.00081 0.00697 -0.00496 D37 -2.20022 0.00007 0.01757 0.00073 0.01831 -2.18191 D38 2.16751 0.00008 0.01248 0.00261 0.01510 2.18261 D39 3.12320 -0.00004 0.00396 -0.00013 0.00383 3.12703 D40 0.93491 0.00000 0.01539 -0.00020 0.01517 0.95008 D41 -0.98055 0.00001 0.01029 0.00167 0.01196 -0.96859 D42 -0.04455 0.00002 -0.00565 -0.00027 -0.00591 -0.05046 D43 3.04771 0.00001 -0.00306 -0.00054 -0.00359 3.04412 D44 2.12609 -0.00010 -0.01383 -0.00073 -0.01457 2.11152 D45 -1.06483 -0.00011 -0.01124 -0.00099 -0.01225 -1.07709 D46 -2.23134 -0.00002 -0.01271 -0.00154 -0.01421 -2.24555 D47 0.86093 -0.00003 -0.01012 -0.00181 -0.01189 0.84903 D48 0.27567 -0.00002 0.02208 0.00013 0.02216 0.29783 D49 -2.85683 0.00003 0.02051 -0.00061 0.01985 -2.83698 D50 -1.98854 0.00006 0.02828 0.00059 0.02887 -1.95967 D51 1.16214 0.00012 0.02672 -0.00014 0.02657 1.18871 D52 2.28666 -0.00003 0.02718 -0.00042 0.02681 2.31347 D53 -0.84584 0.00003 0.02561 -0.00115 0.02451 -0.82133 D54 -0.44601 -0.00001 -0.00259 -0.00102 -0.00361 -0.44962 D55 -2.65340 -0.00005 -0.00237 -0.00219 -0.00457 -2.65797 D56 1.65757 -0.00001 -0.00376 -0.00112 -0.00488 1.65269 D57 2.74633 -0.00000 -0.00525 -0.00076 -0.00601 2.74032 D58 0.53894 -0.00004 -0.00504 -0.00193 -0.00697 0.53198 D59 -1.43327 -0.00000 -0.00642 -0.00086 -0.00729 -1.44056 D60 0.87378 0.00005 -0.00008 0.00213 0.00205 0.87583 D61 -1.25449 0.00002 -0.00026 0.00220 0.00194 -1.25255 D62 3.00212 0.00003 -0.00090 0.00256 0.00165 3.00378 D63 3.06661 0.00005 0.00017 0.00260 0.00277 3.06939 D64 0.93834 0.00002 -0.00001 0.00268 0.00267 0.94101 D65 -1.08823 0.00004 -0.00066 0.00304 0.00238 -1.08585 D66 -1.19158 0.00002 0.00067 0.00238 0.00305 -1.18854 D67 2.96333 -0.00001 0.00049 0.00246 0.00294 2.96627 D68 0.93676 0.00000 -0.00016 0.00282 0.00265 0.93941 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.082495 0.001800 NO RMS Displacement 0.010264 0.001200 NO Predicted change in Energy=-7.247312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077247 0.039308 -0.062830 2 6 0 -0.133651 -0.160487 1.434183 3 6 0 1.192909 -0.084393 2.179110 4 6 0 1.147217 -0.063596 3.585390 5 6 0 2.303460 0.026429 4.402350 6 6 0 3.528539 0.012722 3.810199 7 6 0 3.668631 -0.014036 2.332115 8 6 0 2.409073 -0.032049 1.512941 9 6 0 2.468744 0.065798 0.025470 10 6 0 1.222833 -0.514722 -0.665165 11 1 0 1.240071 -1.607564 -0.577743 12 1 0 1.269543 -0.284149 -1.732763 13 1 0 3.394834 -0.380835 -0.351824 14 1 0 2.560321 1.143409 -0.207832 15 7 0 4.588357 -1.279557 1.942302 16 8 0 4.711228 -2.118160 2.810589 17 8 0 5.068959 -1.264716 0.830395 18 1 0 4.297538 0.825503 2.001779 19 1 0 4.441625 0.011621 4.398019 20 1 0 2.201339 0.065424 5.481736 21 1 0 0.159151 -0.120307 4.039316 22 8 0 -1.145210 -0.360133 2.070834 23 1 0 -0.966968 -0.417875 -0.503617 24 1 0 -0.148979 1.122290 -0.250163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511340 0.000000 3 C 2.579709 1.523308 0.000000 4 C 3.849599 2.505535 1.407176 0.000000 5 C 5.060215 3.845057 2.487650 1.418600 0.000000 6 C 5.291763 4.368877 2.850447 2.393128 1.360754 7 C 4.446371 3.909613 2.481443 2.816147 2.480162 8 C 2.944475 2.547183 1.387651 2.426586 2.891930 9 C 2.547660 2.967850 2.507684 3.799502 4.380177 10 C 1.536218 2.524439 2.876800 4.275097 5.209636 11 H 2.170864 2.833547 3.150002 4.441186 5.348089 12 H 2.169596 3.466092 3.917720 5.324130 6.229370 13 H 3.509328 3.960881 3.367786 4.544676 4.894807 14 H 2.863010 3.413772 3.012442 4.224010 4.750516 15 N 5.246697 4.879331 3.607433 4.002468 3.602526 16 O 5.986710 5.403686 4.112608 4.186135 3.595874 17 O 5.383473 5.352666 4.270359 4.940927 4.698288 18 H 4.900965 4.574907 3.240074 3.636323 3.221430 19 H 6.349815 5.454090 3.935344 3.393987 2.138221 20 H 5.994568 4.678236 3.456401 2.173464 1.084906 21 H 4.112051 2.621844 2.128452 1.088824 2.179768 22 O 2.419219 1.211790 2.356810 2.763519 4.180756 23 H 1.093121 2.125026 3.460247 4.616847 5.912836 24 H 1.101403 2.117256 3.026237 4.218758 5.372266 6 7 8 9 10 6 C 0.000000 7 C 1.484948 0.000000 8 C 2.555895 1.502616 0.000000 9 C 3.930669 2.601291 1.491880 0.000000 10 C 5.061952 3.900808 2.526714 1.538270 0.000000 11 H 5.207345 4.111509 2.867015 2.161861 1.096468 12 H 5.992964 4.727770 3.449156 2.156832 1.093212 13 H 4.182726 2.722689 2.137926 1.095205 2.198567 14 H 4.284912 3.003225 2.089411 1.106373 2.178859 15 N 2.506440 1.612264 2.547530 3.158637 4.325577 16 O 2.634128 2.396515 3.366848 4.189904 5.178878 17 O 3.589425 2.404222 3.010039 3.029735 4.194268 18 H 2.126583 1.099760 2.130882 2.797756 4.285161 19 H 1.085937 2.205933 3.529426 4.797331 6.022748 20 H 2.135012 3.475538 3.975422 5.462815 6.251274 21 H 3.379788 3.904136 3.384155 4.634632 4.839331 22 O 5.000834 4.833333 3.612729 4.174397 3.621769 23 H 6.245319 5.449151 3.951332 3.509700 2.197887 24 H 5.589438 4.746950 3.314312 2.836304 2.175753 11 12 13 14 15 11 H 0.000000 12 H 1.756806 0.000000 13 H 2.489760 2.536375 0.000000 14 H 3.073718 2.455492 1.743693 0.000000 15 N 4.203479 5.050888 2.737739 3.821881 0.000000 16 O 4.877544 5.987557 3.840840 4.937114 1.213373 17 O 4.093994 4.686881 2.231947 3.629084 1.211419 18 H 4.682078 4.934256 2.794561 2.828669 2.125887 19 H 6.134323 6.909130 4.879632 5.102364 2.778348 20 H 6.359261 7.282817 5.971097 5.801905 4.475983 21 H 4.969663 5.880196 5.460735 5.039926 5.035792 22 O 3.776322 4.506013 5.146037 4.602599 5.808240 23 H 2.508361 2.555517 4.364600 3.868703 6.130796 24 H 3.080400 2.487645 3.850756 2.709712 5.746140 16 17 18 19 20 16 O 0.000000 17 O 2.185750 0.000000 18 H 3.080660 2.517191 0.000000 19 H 2.669941 3.840642 2.534785 0.000000 20 H 4.266451 5.623832 4.133022 2.489220 0.000000 21 H 5.120800 5.976041 4.708754 4.299495 2.507110 22 O 6.159201 6.401005 5.570818 6.063557 4.797368 23 H 6.790938 6.239323 5.961378 7.311866 6.789418 24 H 6.594719 5.838860 4.993079 6.626675 6.284554 21 22 23 24 21 H 0.000000 22 O 2.373562 0.000000 23 H 4.689876 2.581260 0.000000 24 H 4.476452 2.928665 1.762230 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 -2.830098 -1.035560 -0.068253 2 6 0 -2.375466 0.374525 0.230272 3 6 0 -0.920686 0.699027 -0.084022 4 6 0 -0.525606 2.047481 -0.008349 5 6 0 0.790626 2.492139 -0.295124 6 6 0 1.747867 1.568506 -0.581901 7 6 0 1.419244 0.123469 -0.676493 8 6 0 -0.007270 -0.283878 -0.437784 9 6 0 -0.436898 -1.698590 -0.637069 10 6 0 -1.705699 -2.058273 0.154794 11 1 0 -1.458883 -2.116717 1.221521 12 1 0 -2.040270 -3.054811 -0.145350 13 1 0 0.389972 -2.384531 -0.424358 14 1 0 -0.625367 -1.812314 -1.721324 15 7 0 2.388612 -0.674514 0.334915 16 8 0 2.931620 0.007453 1.178915 17 8 0 2.484235 -1.867733 0.148853 18 1 0 1.744878 -0.270148 -1.650404 19 1 0 2.782728 1.856334 -0.741516 20 1 0 1.027156 3.549762 -0.245046 21 1 0 -1.292473 2.761555 0.287543 22 8 0 -3.080248 1.250833 0.681717 23 1 0 -3.711783 -1.248075 0.541979 24 1 0 -3.157181 -1.056954 -1.119751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1061797 0.5902698 0.4236059 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 884.1233971170 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-13362/572040/Gau-31744.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000274 0.000714 0.000692 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.101162752 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000053421 -0.000136814 0.000011349 2 6 -0.000059907 0.000167983 -0.000013689 3 6 0.000154394 -0.000209863 0.000152808 4 6 -0.000095199 -0.000057512 -0.000143729 5 6 0.000204029 -0.000087954 0.000043696 6 6 -0.000211653 0.000173790 -0.000019618 7 6 0.000265808 -0.000017629 0.000003058 8 6 0.000054685 0.000175564 -0.000088412 9 6 -0.000152146 -0.000119407 0.000078495 10 6 -0.000044934 0.000049916 -0.000006071 11 1 0.000006976 -0.000008339 0.000002585 12 1 0.000015082 -0.000021013 -0.000011992 13 1 0.000031977 0.000042072 -0.000012460 14 1 0.000000711 0.000040163 -0.000003836 15 7 -0.000140822 -0.000027260 0.000219294 16 8 0.000048940 0.000131282 -0.000225069 17 8 -0.000027049 -0.000009755 0.000106333 18 1 -0.000003501 -0.000128792 0.000052968 19 1 0.000033955 -0.000039687 -0.000049315 20 1 -0.000006151 -0.000004517 -0.000021081 21 1 0.000001640 0.000039937 -0.000019603 22 8 -0.000098510 0.000033807 -0.000043029 23 1 -0.000003475 0.000003263 -0.000024990 24 1 -0.000028271 0.000010762 0.000012306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265808 RMS 0.000095988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247499 RMS 0.000049314 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 13 14 15 16 17 18 DE= -7.77D-06 DEPred=-7.25D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 1.2351D+00 2.3142D-01 Trust test= 1.07D+00 RLast= 7.71D-02 DXMaxT set to 7.34D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00127 0.00173 0.00650 0.00729 0.00917 Eigenvalues --- 0.01291 0.01552 0.01686 0.02055 0.02331 Eigenvalues --- 0.02645 0.02902 0.03270 0.03362 0.03571 Eigenvalues --- 0.04346 0.05025 0.05587 0.05695 0.05988 Eigenvalues --- 0.06780 0.07390 0.08112 0.08239 0.09400 Eigenvalues --- 0.09542 0.10678 0.12324 0.15439 0.15908 Eigenvalues --- 0.16045 0.17823 0.18865 0.18935 0.19691 Eigenvalues --- 0.20769 0.22101 0.23196 0.23763 0.24626 Eigenvalues --- 0.24997 0.25226 0.26915 0.28763 0.28955 Eigenvalues --- 0.29735 0.30280 0.31270 0.31818 0.31877 Eigenvalues --- 0.31919 0.31989 0.32052 0.32181 0.32752 Eigenvalues --- 0.33285 0.33621 0.34644 0.38757 0.43366 Eigenvalues --- 0.46853 0.50322 0.51400 0.54295 0.82135 Eigenvalues --- 0.97731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.41124267D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84040 -1.28162 0.49475 -0.27083 0.18257 RFO-DIIS coefs: -0.05388 0.11010 -0.04637 0.02488 Iteration 1 RMS(Cart)= 0.00331597 RMS(Int)= 0.00002685 Iteration 2 RMS(Cart)= 0.00000846 RMS(Int)= 0.00002594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85602 -0.00004 -0.00007 0.00013 0.00005 2.85607 R2 2.90303 -0.00005 -0.00012 -0.00010 -0.00024 2.90279 R3 2.06570 0.00001 -0.00001 0.00005 0.00004 2.06573 R4 2.08135 0.00001 0.00004 0.00001 0.00005 2.08140 R5 2.87864 0.00017 -0.00004 0.00035 0.00032 2.87896 R6 2.28995 0.00005 0.00007 0.00000 0.00007 2.29002 R7 2.65918 -0.00011 -0.00021 -0.00006 -0.00027 2.65891 R8 2.62228 0.00004 0.00041 -0.00025 0.00019 2.62247 R9 2.68077 0.00010 0.00037 0.00000 0.00035 2.68112 R10 2.05758 -0.00001 0.00005 -0.00006 -0.00002 2.05756 R11 2.57145 -0.00012 -0.00004 -0.00044 -0.00050 2.57095 R12 2.05018 -0.00002 -0.00000 -0.00007 -0.00007 2.05011 R13 2.80615 -0.00009 0.00055 -0.00061 -0.00007 2.80607 R14 2.05212 0.00000 0.00003 0.00001 0.00004 2.05216 R15 2.83953 0.00010 0.00098 -0.00051 0.00048 2.84002 R16 3.04674 -0.00017 -0.00339 0.00132 -0.00207 3.04467 R17 2.07825 -0.00012 0.00045 -0.00084 -0.00039 2.07786 R18 2.81925 -0.00003 -0.00028 -0.00005 -0.00033 2.81892 R19 2.90691 0.00000 0.00014 -0.00012 0.00002 2.90693 R20 2.06964 0.00001 -0.00004 0.00010 0.00005 2.06969 R21 2.09074 0.00004 0.00007 0.00010 0.00016 2.09090 R22 2.07202 0.00001 -0.00000 0.00002 0.00002 2.07204 R23 2.06587 0.00001 -0.00000 0.00002 0.00002 2.06589 R24 2.29294 -0.00025 0.00031 -0.00031 0.00000 2.29294 R25 2.28925 -0.00011 -0.00040 0.00093 0.00053 2.28978 A1 1.95226 0.00003 0.00019 0.00026 0.00046 1.95272 A2 1.88994 0.00001 0.00001 0.00002 0.00002 1.88996 A3 1.87133 -0.00003 -0.00016 -0.00007 -0.00023 1.87109 A4 1.96046 -0.00001 0.00032 -0.00028 0.00004 1.96050 A5 1.92095 -0.00000 -0.00024 0.00022 -0.00002 1.92093 A6 1.86466 -0.00001 -0.00014 -0.00018 -0.00032 1.86434 A7 2.03228 -0.00002 0.00025 0.00005 0.00033 2.03261 A8 2.18137 -0.00009 -0.00020 -0.00038 -0.00059 2.18078 A9 2.06946 0.00011 -0.00006 0.00033 0.00026 2.06972 A10 2.05011 -0.00001 -0.00010 0.00015 -0.00001 2.05010 A11 2.12980 0.00000 0.00017 -0.00008 0.00011 2.12991 A12 2.10327 0.00001 -0.00008 -0.00008 -0.00010 2.10317 A13 2.15316 -0.00001 0.00040 -0.00029 0.00016 2.15332 A14 2.03233 -0.00001 -0.00005 -0.00005 -0.00012 2.03221 A15 2.09769 0.00002 -0.00036 0.00034 -0.00004 2.09765 A16 2.07436 -0.00001 -0.00024 0.00019 -0.00002 2.07434 A17 2.09269 -0.00000 -0.00036 0.00017 -0.00019 2.09249 A18 2.11537 0.00001 0.00062 -0.00035 0.00025 2.11563 A19 2.11562 0.00006 0.00025 -0.00004 0.00025 2.11587 A20 2.11934 0.00003 0.00036 0.00007 0.00042 2.11977 A21 2.04818 -0.00009 -0.00065 -0.00003 -0.00069 2.04749 A22 2.05305 -0.00003 -0.00041 0.00007 -0.00014 2.05291 A23 1.88454 0.00001 -0.00011 0.00067 0.00059 1.88513 A24 1.91684 0.00000 0.00030 -0.00012 0.00025 1.91709 A25 1.91448 0.00001 -0.00157 0.00006 -0.00149 1.91300 A26 1.90155 0.00004 0.00005 0.00025 0.00035 1.90190 A27 1.77252 -0.00002 0.00169 -0.00110 0.00052 1.77305 A28 2.06393 -0.00002 -0.00020 0.00010 -0.00003 2.06390 A29 2.11318 -0.00006 -0.00052 0.00016 -0.00036 2.11282 A30 2.10510 0.00009 0.00075 -0.00020 0.00048 2.10558 A31 1.97197 0.00007 -0.00042 0.00014 -0.00026 1.97170 A32 1.92896 -0.00004 0.00022 0.00007 0.00028 1.92924 A33 1.85192 -0.00001 0.00018 -0.00010 0.00008 1.85200 A34 1.95660 -0.00001 0.00070 -0.00030 0.00039 1.95699 A35 1.91765 -0.00002 -0.00038 0.00008 -0.00030 1.91735 A36 1.82820 -0.00001 -0.00032 0.00012 -0.00020 1.82800 A37 1.95337 -0.00002 -0.00042 -0.00005 -0.00046 1.95290 A38 1.91930 0.00002 0.00029 -0.00006 0.00023 1.91954 A39 1.92090 0.00000 0.00028 0.00003 0.00030 1.92120 A40 1.90457 -0.00000 0.00010 -0.00015 -0.00005 1.90451 A41 1.90101 0.00001 -0.00031 0.00032 0.00002 1.90103 A42 1.86232 -0.00001 0.00008 -0.00010 -0.00001 1.86230 A43 2.01224 0.00013 0.00062 0.00027 0.00089 2.01313 A44 2.02486 -0.00005 -0.00032 -0.00020 -0.00051 2.02434 A45 2.24607 -0.00008 -0.00030 -0.00008 -0.00038 2.24568 D1 0.58466 -0.00004 -0.00318 -0.00124 -0.00443 0.58024 D2 -2.57009 -0.00001 -0.00307 -0.00113 -0.00421 -2.57430 D3 2.75420 -0.00002 -0.00264 -0.00140 -0.00404 2.75015 D4 -0.40055 0.00001 -0.00253 -0.00129 -0.00383 -0.40438 D5 -1.52279 -0.00004 -0.00289 -0.00163 -0.00452 -1.52731 D6 1.60565 -0.00001 -0.00278 -0.00152 -0.00431 1.60134 D7 -0.94610 0.00002 0.00006 0.00042 0.00048 -0.94562 D8 1.17381 0.00002 0.00010 0.00016 0.00026 1.17407 D9 -3.06260 0.00002 0.00054 0.00002 0.00057 -3.06204 D10 -3.07569 -0.00001 -0.00032 0.00040 0.00008 -3.07561 D11 -0.95578 -0.00001 -0.00028 0.00014 -0.00014 -0.95592 D12 1.09100 -0.00001 0.00016 0.00000 0.00016 1.09116 D13 1.13225 -0.00000 -0.00018 0.00065 0.00047 1.13272 D14 -3.03102 -0.00000 -0.00014 0.00039 0.00025 -3.03077 D15 -0.98424 0.00000 0.00030 0.00025 0.00055 -0.98369 D16 2.97734 0.00004 0.00494 0.00031 0.00523 2.98257 D17 -0.16031 0.00007 0.00406 0.00204 0.00610 -0.15421 D18 -0.15198 0.00001 0.00483 0.00022 0.00504 -0.14694 D19 2.99356 0.00005 0.00395 0.00195 0.00590 2.99946 D20 -3.12392 0.00002 -0.00087 0.00078 -0.00008 -3.12401 D21 0.01693 0.00001 -0.00144 0.00118 -0.00026 0.01667 D22 0.01379 -0.00001 -0.00000 -0.00092 -0.00093 0.01286 D23 -3.12854 -0.00002 -0.00058 -0.00052 -0.00111 -3.12965 D24 -3.09957 -0.00003 -0.00047 -0.00030 -0.00079 -3.10036 D25 0.08927 -0.00005 -0.00132 -0.00179 -0.00311 0.08616 D26 0.04609 0.00001 -0.00138 0.00148 0.00010 0.04618 D27 -3.04827 -0.00002 -0.00222 -0.00001 -0.00222 -3.05048 D28 -0.07072 0.00002 0.00216 0.00009 0.00223 -0.06849 D29 3.11247 0.00001 0.00134 -0.00025 0.00109 3.11355 D30 3.07163 0.00004 0.00275 -0.00033 0.00241 3.07405 D31 -0.02837 0.00002 0.00194 -0.00067 0.00127 -0.02710 D32 0.06312 -0.00003 -0.00273 0.00008 -0.00265 0.06047 D33 -3.06847 0.00002 -0.00132 0.00051 -0.00080 -3.06927 D34 -3.12063 -0.00001 -0.00193 0.00044 -0.00150 -3.12213 D35 0.03096 0.00003 -0.00052 0.00087 0.00035 0.03132 D36 -0.00496 0.00002 0.00130 0.00052 0.00185 -0.00311 D37 -2.18191 0.00003 0.00364 -0.00019 0.00347 -2.17843 D38 2.18261 0.00005 0.00164 0.00081 0.00245 2.18506 D39 3.12703 -0.00002 -0.00005 0.00011 0.00008 3.12711 D40 0.95008 -0.00001 0.00228 -0.00059 0.00170 0.95178 D41 -0.96859 0.00001 0.00029 0.00041 0.00068 -0.96791 D42 -0.05046 -0.00001 0.00076 -0.00129 -0.00053 -0.05098 D43 3.04412 0.00001 0.00155 0.00020 0.00175 3.04588 D44 2.11152 -0.00002 -0.00083 -0.00027 -0.00113 2.11039 D45 -1.07709 -0.00000 -0.00004 0.00122 0.00116 -1.07593 D46 -2.24555 -0.00002 0.00028 -0.00140 -0.00108 -2.24663 D47 0.84903 -0.00001 0.00107 0.00009 0.00120 0.85024 D48 0.29783 -0.00002 0.00582 -0.00028 0.00552 0.30335 D49 -2.83698 -0.00000 0.00470 0.00071 0.00539 -2.83158 D50 -1.95967 0.00001 0.00722 -0.00089 0.00634 -1.95333 D51 1.18871 0.00003 0.00610 0.00009 0.00621 1.19492 D52 2.31347 -0.00003 0.00692 -0.00066 0.00627 2.31974 D53 -0.82133 -0.00001 0.00581 0.00033 0.00614 -0.81519 D54 -0.44962 0.00000 -0.00198 0.00077 -0.00122 -0.45085 D55 -2.65797 -0.00002 -0.00277 0.00101 -0.00176 -2.65973 D56 1.65269 0.00001 -0.00259 0.00089 -0.00170 1.65099 D57 2.74032 -0.00002 -0.00280 -0.00076 -0.00358 2.73674 D58 0.53198 -0.00004 -0.00359 -0.00053 -0.00412 0.52786 D59 -1.44056 -0.00001 -0.00341 -0.00064 -0.00405 -1.44461 D60 0.87583 0.00003 0.00264 -0.00014 0.00250 0.87833 D61 -1.25255 0.00001 0.00248 0.00007 0.00255 -1.24999 D62 3.00378 0.00002 0.00250 0.00008 0.00259 3.00637 D63 3.06939 0.00003 0.00317 -0.00018 0.00299 3.07238 D64 0.94101 0.00001 0.00301 0.00003 0.00304 0.94405 D65 -1.08585 0.00002 0.00303 0.00004 0.00308 -1.08278 D66 -1.18854 0.00001 0.00295 -0.00017 0.00278 -1.18576 D67 2.96627 -0.00001 0.00279 0.00004 0.00283 2.96910 D68 0.93941 0.00000 0.00281 0.00006 0.00287 0.94227 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.016236 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-1.283571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076771 0.037480 -0.063350 2 6 0 -0.133573 -0.157157 1.434353 3 6 0 1.193267 -0.083032 2.179327 4 6 0 1.147719 -0.063996 3.585494 5 6 0 2.304129 0.024000 4.402764 6 6 0 3.528928 0.012660 3.810587 7 6 0 3.669266 -0.012804 2.332542 8 6 0 2.409516 -0.029757 1.513174 9 6 0 2.468662 0.067119 0.025792 10 6 0 1.223842 -0.516979 -0.663817 11 1 0 1.242447 -1.609544 -0.573161 12 1 0 1.270848 -0.289508 -1.732078 13 1 0 3.395933 -0.377038 -0.351608 14 1 0 2.557131 1.144875 -0.208444 15 7 0 4.585999 -1.278552 1.940935 16 8 0 4.703194 -2.122174 2.805134 17 8 0 5.071053 -1.259562 0.830717 18 1 0 4.298804 0.826275 2.002921 19 1 0 4.442335 0.010860 4.397947 20 1 0 2.201802 0.060660 5.482175 21 1 0 0.159585 -0.120273 4.039305 22 8 0 -1.146063 -0.351541 2.071222 23 1 0 -0.966013 -0.421870 -0.502896 24 1 0 -0.149727 1.119785 -0.254244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511365 0.000000 3 C 2.580140 1.523478 0.000000 4 C 3.850160 2.505553 1.407033 0.000000 5 C 5.061131 3.845344 2.487799 1.418788 0.000000 6 C 5.292359 4.369123 2.850522 2.393052 1.360490 7 C 4.446979 3.910136 2.481728 2.816151 2.480075 8 C 2.944753 2.547497 1.387753 2.426482 2.892011 9 C 2.547166 2.967486 2.507368 3.799153 4.380276 10 C 1.536093 2.524751 2.876232 4.274065 5.208639 11 H 2.170930 2.834251 3.147833 4.437579 5.343732 12 H 2.169712 3.466439 3.917619 5.323775 6.229145 13 H 3.509216 3.961745 3.368057 4.544583 4.894581 14 H 2.860912 3.410859 3.011533 4.223952 4.752222 15 N 5.243141 4.877347 3.605098 4.000186 3.600580 16 O 5.978325 5.397652 4.107228 4.181681 3.593605 17 O 5.383471 5.354232 4.270854 4.940721 4.697118 18 H 4.902788 4.575628 3.240728 3.636820 3.222053 19 H 6.350291 5.454360 3.935419 3.394138 2.138251 20 H 5.995439 4.678278 3.456385 2.173484 1.084870 21 H 4.112484 2.621655 2.128240 1.088816 2.179905 22 O 2.418909 1.211827 2.357171 2.763537 4.181023 23 H 1.093140 2.125080 3.460003 4.616370 5.912540 24 H 1.101430 2.117121 3.028642 4.222356 5.376791 6 7 8 9 10 6 C 0.000000 7 C 1.484910 0.000000 8 C 2.555971 1.502872 0.000000 9 C 3.930878 2.601718 1.491707 0.000000 10 C 5.061050 3.900315 2.526360 1.538281 0.000000 11 H 5.203536 4.108788 2.865410 2.161839 1.096477 12 H 5.992609 4.727590 3.449013 2.156861 1.093222 13 H 4.182514 2.722506 2.137998 1.095234 2.198872 14 H 4.287062 3.005607 2.089382 1.106459 2.178712 15 N 2.506038 1.611171 2.545496 3.156219 4.320743 16 O 2.635783 2.396203 3.362786 4.184600 5.168768 17 O 3.588359 2.403100 3.010307 3.029921 4.193577 18 H 2.126578 1.099556 2.131209 2.799067 4.286165 19 H 1.085959 2.205468 3.529294 4.797321 6.021525 20 H 2.134895 3.475491 3.975461 5.462909 6.250064 21 H 3.379712 3.904158 3.384039 4.634139 4.838324 22 O 5.001357 4.834297 3.613462 4.174363 3.622742 23 H 6.244953 5.449115 3.951264 3.509361 2.197819 24 H 5.592949 4.749625 3.315862 2.835929 2.175647 11 12 13 14 15 11 H 0.000000 12 H 1.756812 0.000000 13 H 2.491116 2.535616 0.000000 14 H 3.073799 2.456306 1.743646 0.000000 15 N 4.196377 5.045737 2.735825 3.822189 0.000000 16 O 4.863377 5.977119 3.836594 4.935671 1.213373 17 O 4.092870 4.685134 2.232211 3.630561 1.211702 18 H 4.680890 4.935960 2.794091 2.832854 2.125234 19 H 6.130000 6.908382 4.878903 5.104783 2.778512 20 H 6.354294 7.282495 5.970809 5.803872 4.474178 21 H 4.966424 5.879830 5.460769 5.039067 5.033678 22 O 3.778931 4.506706 5.147863 4.598890 5.808000 23 H 2.508546 2.555768 4.364799 3.867032 6.126259 24 H 3.080438 2.487596 3.849892 2.707362 5.744383 16 17 18 19 20 16 O 0.000000 17 O 2.185805 0.000000 18 H 3.082277 2.514188 0.000000 19 H 2.674871 3.838539 2.534098 0.000000 20 H 4.264771 5.622424 4.133860 2.489582 0.000000 21 H 5.116167 5.976247 4.709135 4.299740 2.507042 22 O 6.155288 6.404365 5.571221 6.064254 4.797157 23 H 6.780413 6.239103 5.962825 7.311343 6.788886 24 H 6.589457 5.839090 4.997037 6.630206 6.289511 21 22 23 24 21 H 0.000000 22 O 2.373090 0.000000 23 H 4.689299 2.581365 0.000000 24 H 4.479730 2.926650 1.762059 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 -2.828182 -1.038327 -0.065214 2 6 0 -2.375557 0.373465 0.228385 3 6 0 -0.920431 0.698694 -0.084379 4 6 0 -0.525828 2.047044 -0.007043 5 6 0 0.790662 2.492610 -0.292148 6 6 0 1.747754 1.570000 -0.581459 7 6 0 1.420096 0.124870 -0.677368 8 6 0 -0.006521 -0.283460 -0.439343 9 6 0 -0.435509 -1.698336 -0.637543 10 6 0 -1.701870 -2.058725 0.157918 11 1 0 -1.452522 -2.114367 1.224217 12 1 0 -2.035188 -3.056574 -0.139283 13 1 0 0.392485 -2.383864 -0.427746 14 1 0 -0.627376 -1.812079 -1.721287 15 7 0 2.386944 -0.673358 0.334515 16 8 0 2.924059 0.006099 1.184291 17 8 0 2.487237 -1.865692 0.143460 18 1 0 1.746660 -0.268033 -1.651024 19 1 0 2.782665 1.857926 -0.740723 20 1 0 1.026734 3.550186 -0.239744 21 1 0 -1.293291 2.760543 0.288660 22 8 0 -3.082608 1.250400 0.675138 23 1 0 -3.708336 -1.250714 0.547302 24 1 0 -3.157634 -1.062982 -1.115929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1061106 0.5907018 0.4238491 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 884.2256626876 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= 5.27D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000084 0.000184 -0.000275 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) = -667.101165065 A.U. after 11 cycles NFock= 11 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 0.000057178 -0.000074616 -0.000016039 2 6 -0.000094119 0.000088844 -0.000008092 3 6 0.000123545 -0.000117622 0.000043881 4 6 -0.000030528 -0.000031085 -0.000014023 5 6 -0.000048868 -0.000015349 0.000045525 6 6 0.000035985 -0.000022713 -0.000059286 7 6 0.000002023 0.000083847 -0.000095940 8 6 -0.000021788 0.000011997 0.000025116 9 6 -0.000036035 0.000001234 -0.000001138 10 6 -0.000018272 0.000041408 0.000003016 11 1 0.000000900 -0.000006856 -0.000001082 12 1 0.000005305 -0.000005852 -0.000000401 13 1 -0.000004767 0.000030983 0.000005582 14 1 -0.000001769 0.000008548 0.000000356 15 7 0.000193109 -0.000143461 -0.000095526 16 8 -0.000023682 0.000168614 -0.000145034 17 8 -0.000126524 -0.000026973 0.000310080 18 1 0.000037569 -0.000046781 0.000018864 19 1 0.000008571 -0.000007666 0.000001181 20 1 0.000002788 0.000019570 0.000004123 21 1 -0.000008700 0.000007042 -0.000008871 22 8 -0.000017264 0.000038335 -0.000018019 23 1 -0.000007635 -0.000000445 -0.000001855 24 1 -0.000027022 -0.000001004 0.000007581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310080 RMS 0.000067562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334602 RMS 0.000042650 Search for a local minimum. Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -2.31D-06 DEPred=-1.28D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 1.2351D+00 7.7107D-02 Trust test= 1.80D+00 RLast= 2.57D-02 DXMaxT set to 7.34D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00118 0.00187 0.00489 0.00690 0.00991 Eigenvalues --- 0.01307 0.01382 0.01697 0.02127 0.02339 Eigenvalues --- 0.02651 0.02861 0.03269 0.03322 0.03393 Eigenvalues --- 0.04320 0.05024 0.05613 0.05669 0.05987 Eigenvalues --- 0.06822 0.07387 0.08124 0.08233 0.09400 Eigenvalues --- 0.09534 0.10661 0.12324 0.15409 0.15967 Eigenvalues --- 0.16035 0.18113 0.18892 0.19539 0.20444 Eigenvalues --- 0.20760 0.22169 0.23259 0.23842 0.24581 Eigenvalues --- 0.24976 0.25680 0.26950 0.28752 0.28938 Eigenvalues --- 0.29733 0.30364 0.31076 0.31820 0.31876 Eigenvalues --- 0.31920 0.31995 0.32029 0.32117 0.32960 Eigenvalues --- 0.33290 0.33945 0.34661 0.39719 0.42934 Eigenvalues --- 0.47470 0.50341 0.51519 0.54574 0.81649 Eigenvalues --- 0.97739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.23297964D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32749 0.35334 -1.37454 0.62011 0.07919 RFO-DIIS coefs: 0.05169 -0.16280 0.05930 0.01324 0.03297 Iteration 1 RMS(Cart)= 0.00170690 RMS(Int)= 0.00002460 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00002457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85607 -0.00001 -0.00002 0.00013 0.00010 2.85616 R2 2.90279 -0.00003 -0.00009 -0.00002 -0.00012 2.90268 R3 2.06573 0.00001 -0.00002 0.00006 0.00004 2.06577 R4 2.08140 -0.00000 0.00004 -0.00003 0.00001 2.08141 R5 2.87896 0.00010 0.00048 -0.00007 0.00042 2.87937 R6 2.29002 -0.00000 0.00006 -0.00007 -0.00001 2.29001 R7 2.65891 -0.00002 -0.00016 0.00004 -0.00014 2.65877 R8 2.62247 0.00001 0.00013 -0.00012 0.00003 2.62251 R9 2.68112 0.00001 0.00018 0.00001 0.00016 2.68128 R10 2.05756 0.00000 -0.00000 0.00001 0.00000 2.05757 R11 2.57095 0.00007 -0.00021 0.00039 0.00016 2.57112 R12 2.05011 0.00000 -0.00003 0.00002 -0.00001 2.05010 R13 2.80607 -0.00001 0.00003 -0.00003 0.00002 2.80609 R14 2.05216 0.00001 0.00002 0.00001 0.00002 2.05219 R15 2.84002 0.00005 0.00022 -0.00024 0.00001 2.84003 R16 3.04467 0.00001 -0.00138 0.00174 0.00035 3.04503 R17 2.07786 -0.00002 -0.00041 0.00029 -0.00012 2.07774 R18 2.81892 0.00001 -0.00030 0.00007 -0.00023 2.81869 R19 2.90693 0.00000 -0.00018 0.00011 -0.00008 2.90685 R20 2.06969 -0.00002 0.00006 -0.00004 0.00002 2.06971 R21 2.09090 0.00001 0.00014 -0.00004 0.00010 2.09101 R22 2.07204 0.00001 0.00004 -0.00001 0.00003 2.07207 R23 2.06589 -0.00000 0.00000 0.00000 0.00000 2.06589 R24 2.29294 -0.00022 -0.00035 0.00007 -0.00029 2.29266 R25 2.28978 -0.00033 -0.00033 -0.00012 -0.00044 2.28934 A1 1.95272 0.00002 0.00016 0.00036 0.00053 1.95325 A2 1.88996 -0.00001 0.00004 -0.00012 -0.00007 1.88988 A3 1.87109 -0.00002 -0.00014 -0.00015 -0.00029 1.87080 A4 1.96050 0.00001 0.00015 -0.00011 0.00003 1.96053 A5 1.92093 -0.00000 -0.00007 0.00012 0.00004 1.92097 A6 1.86434 -0.00001 -0.00016 -0.00013 -0.00029 1.86405 A7 2.03261 -0.00001 0.00018 0.00003 0.00024 2.03285 A8 2.18078 -0.00002 -0.00029 -0.00002 -0.00031 2.18046 A9 2.06972 0.00004 0.00009 -0.00001 0.00008 2.06980 A10 2.05010 -0.00004 -0.00021 0.00013 -0.00012 2.04997 A11 2.12991 0.00000 0.00008 -0.00004 0.00006 2.12997 A12 2.10317 0.00003 0.00010 -0.00010 0.00006 2.10323 A13 2.15332 -0.00002 -0.00014 -0.00000 -0.00011 2.15321 A14 2.03221 -0.00000 0.00002 -0.00005 -0.00004 2.03217 A15 2.09765 0.00002 0.00011 0.00005 0.00015 2.09780 A16 2.07434 -0.00001 -0.00021 0.00015 -0.00003 2.07431 A17 2.09249 0.00001 0.00001 0.00001 0.00002 2.09251 A18 2.11563 0.00000 0.00021 -0.00015 0.00005 2.11567 A19 2.11587 0.00003 0.00045 -0.00039 0.00017 2.11604 A20 2.11977 -0.00001 0.00016 -0.00009 0.00006 2.11983 A21 2.04749 -0.00002 -0.00070 0.00047 -0.00024 2.04725 A22 2.05291 -0.00004 -0.00068 0.00025 -0.00026 2.05265 A23 1.88513 -0.00010 -0.00047 0.00022 -0.00028 1.88485 A24 1.91709 0.00002 0.00034 0.00012 0.00052 1.91761 A25 1.91300 0.00012 -0.00011 -0.00029 -0.00042 1.91258 A26 1.90190 0.00002 0.00084 0.00000 0.00085 1.90276 A27 1.77305 -0.00002 -0.00006 -0.00040 -0.00047 1.77257 A28 2.06390 0.00000 -0.00005 0.00010 0.00015 2.06405 A29 2.11282 -0.00003 -0.00044 0.00024 -0.00021 2.11261 A30 2.10558 0.00003 0.00051 -0.00037 0.00006 2.10564 A31 1.97170 0.00003 -0.00006 -0.00011 -0.00015 1.97156 A32 1.92924 -0.00002 -0.00004 0.00007 0.00002 1.92926 A33 1.85200 -0.00000 -0.00003 0.00001 -0.00002 1.85198 A34 1.95699 0.00000 0.00050 -0.00025 0.00024 1.95723 A35 1.91735 -0.00001 -0.00006 0.00004 -0.00002 1.91732 A36 1.82800 -0.00000 -0.00037 0.00029 -0.00007 1.82792 A37 1.95290 -0.00000 -0.00028 0.00014 -0.00013 1.95277 A38 1.91954 0.00001 0.00016 -0.00009 0.00007 1.91961 A39 1.92120 -0.00000 0.00030 -0.00018 0.00012 1.92132 A40 1.90451 -0.00000 -0.00005 -0.00004 -0.00010 1.90442 A41 1.90103 0.00000 -0.00007 0.00017 0.00010 1.90113 A42 1.86230 -0.00000 -0.00005 -0.00001 -0.00005 1.86225 A43 2.01313 -0.00004 0.00025 -0.00003 0.00023 2.01336 A44 2.02434 0.00005 -0.00020 -0.00009 -0.00029 2.02405 A45 2.24568 -0.00000 -0.00007 0.00012 0.00006 2.24574 D1 0.58024 -0.00003 -0.00270 -0.00087 -0.00357 0.57667 D2 -2.57430 -0.00002 -0.00266 -0.00075 -0.00340 -2.57770 D3 2.75015 -0.00001 -0.00238 -0.00085 -0.00322 2.74693 D4 -0.40438 0.00000 -0.00234 -0.00072 -0.00306 -0.40744 D5 -1.52731 -0.00003 -0.00261 -0.00113 -0.00375 -1.53106 D6 1.60134 -0.00002 -0.00258 -0.00101 -0.00358 1.59776 D7 -0.94562 0.00001 0.00027 0.00079 0.00107 -0.94455 D8 1.17407 0.00001 0.00012 0.00078 0.00090 1.17497 D9 -3.06204 0.00001 0.00034 0.00061 0.00095 -3.06109 D10 -3.07561 -0.00000 -0.00001 0.00076 0.00075 -3.07486 D11 -0.95592 -0.00000 -0.00016 0.00075 0.00059 -0.95533 D12 1.09116 -0.00000 0.00006 0.00058 0.00063 1.09179 D13 1.13272 -0.00000 0.00015 0.00091 0.00107 1.13379 D14 -3.03077 -0.00000 0.00000 0.00090 0.00090 -3.02987 D15 -0.98369 -0.00000 0.00022 0.00073 0.00095 -0.98274 D16 2.98257 0.00002 0.00192 0.00006 0.00197 2.98454 D17 -0.15421 0.00004 0.00343 0.00048 0.00390 -0.15031 D18 -0.14694 0.00001 0.00188 -0.00006 0.00182 -0.14512 D19 2.99946 0.00003 0.00339 0.00036 0.00376 3.00322 D20 -3.12401 0.00003 0.00142 0.00005 0.00148 -3.12253 D21 0.01667 0.00001 0.00018 0.00080 0.00097 0.01765 D22 0.01286 0.00000 -0.00006 -0.00037 -0.00043 0.01243 D23 -3.12965 -0.00001 -0.00131 0.00038 -0.00093 -3.13058 D24 -3.10036 -0.00003 -0.00073 -0.00038 -0.00111 -3.10147 D25 0.08616 -0.00002 -0.00139 0.00014 -0.00124 0.08492 D26 0.04618 -0.00000 0.00082 0.00006 0.00089 0.04707 D27 -3.05048 0.00000 0.00017 0.00058 0.00075 -3.04973 D28 -0.06849 0.00000 0.00002 0.00043 0.00045 -0.06804 D29 3.11355 -0.00001 -0.00054 0.00003 -0.00051 3.11304 D30 3.07405 0.00002 0.00131 -0.00034 0.00097 3.07501 D31 -0.02710 0.00000 0.00075 -0.00074 0.00001 -0.02708 D32 0.06047 -0.00001 -0.00074 -0.00021 -0.00094 0.05953 D33 -3.06927 -0.00001 -0.00012 -0.00001 -0.00012 -3.06939 D34 -3.12213 0.00001 -0.00018 0.00021 0.00003 -3.12210 D35 0.03132 0.00001 0.00044 0.00040 0.00085 0.03217 D36 -0.00311 0.00001 0.00145 -0.00007 0.00139 -0.00172 D37 -2.17843 -0.00004 0.00242 -0.00005 0.00239 -2.17604 D38 2.18506 0.00002 0.00260 0.00024 0.00284 2.18789 D39 3.12711 0.00001 0.00085 -0.00026 0.00060 3.12771 D40 0.95178 -0.00004 0.00182 -0.00025 0.00160 0.95339 D41 -0.96791 0.00002 0.00200 0.00005 0.00205 -0.96587 D42 -0.05098 0.00000 -0.00148 0.00014 -0.00133 -0.05231 D43 3.04588 -0.00001 -0.00085 -0.00036 -0.00121 3.04467 D44 2.11039 -0.00006 -0.00267 0.00039 -0.00228 2.10812 D45 -1.07593 -0.00007 -0.00204 -0.00011 -0.00215 -1.07808 D46 -2.24663 -0.00001 -0.00241 -0.00022 -0.00261 -2.24923 D47 0.85024 -0.00002 -0.00178 -0.00072 -0.00248 0.84775 D48 0.30335 -0.00001 -0.00267 0.00001 -0.00262 0.30073 D49 -2.83158 -0.00001 -0.00239 -0.00014 -0.00250 -2.83408 D50 -1.95333 0.00002 -0.00152 -0.00026 -0.00179 -1.95513 D51 1.19492 0.00003 -0.00124 -0.00042 -0.00167 1.19325 D52 2.31974 -0.00003 -0.00240 0.00005 -0.00237 2.31738 D53 -0.81519 -0.00003 -0.00212 -0.00011 -0.00224 -0.81744 D54 -0.45085 -0.00001 -0.00127 -0.00019 -0.00146 -0.45231 D55 -2.65973 -0.00002 -0.00185 0.00017 -0.00168 -2.66141 D56 1.65099 -0.00000 -0.00140 -0.00020 -0.00159 1.64940 D57 2.73674 0.00000 -0.00192 0.00033 -0.00160 2.73514 D58 0.52786 -0.00001 -0.00250 0.00069 -0.00181 0.52604 D59 -1.44461 0.00001 -0.00205 0.00032 -0.00173 -1.44634 D60 0.87833 0.00001 0.00188 -0.00038 0.00151 0.87985 D61 -1.24999 0.00001 0.00190 -0.00033 0.00157 -1.24842 D62 3.00637 0.00001 0.00203 -0.00040 0.00164 3.00801 D63 3.07238 0.00001 0.00218 -0.00057 0.00161 3.07398 D64 0.94405 0.00001 0.00220 -0.00053 0.00167 0.94572 D65 -1.08278 0.00001 0.00233 -0.00059 0.00174 -1.08104 D66 -1.18576 0.00001 0.00199 -0.00035 0.00164 -1.18412 D67 2.96910 -0.00000 0.00201 -0.00030 0.00171 2.97080 D68 0.94227 0.00000 0.00214 -0.00036 0.00177 0.94404 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.007880 0.001800 NO RMS Displacement 0.001707 0.001200 NO Predicted change in Energy=-8.330666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076706 0.036297 -0.063702 2 6 0 -0.133623 -0.156058 1.434343 3 6 0 1.193528 -0.083612 2.179378 4 6 0 1.147900 -0.064947 3.585475 5 6 0 2.304392 0.023282 4.402751 6 6 0 3.529211 0.013067 3.810395 7 6 0 3.669654 -0.012609 2.332354 8 6 0 2.409742 -0.029212 1.513216 9 6 0 2.468465 0.069009 0.026027 10 6 0 1.224600 -0.516921 -0.663654 11 1 0 1.244586 -1.609424 -0.572387 12 1 0 1.271602 -0.290040 -1.732042 13 1 0 3.396626 -0.372868 -0.351894 14 1 0 2.554712 1.147194 -0.207321 15 7 0 4.584868 -1.279846 1.941241 16 8 0 4.703165 -2.122098 2.806413 17 8 0 5.067785 -1.262764 0.830318 18 1 0 4.300624 0.825137 2.002293 19 1 0 4.442731 0.011588 4.397604 20 1 0 2.202105 0.060121 5.482155 21 1 0 0.159712 -0.121215 4.039174 22 8 0 -1.146569 -0.347592 2.071339 23 1 0 -0.965361 -0.424797 -0.502658 24 1 0 -0.151434 1.118233 -0.256025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511417 0.000000 3 C 2.580559 1.523698 0.000000 4 C 3.850507 2.505588 1.406961 0.000000 5 C 5.061523 3.845456 2.487737 1.418873 0.000000 6 C 5.292618 4.369276 2.850434 2.393181 1.360577 7 C 4.447324 3.910488 2.481862 2.816433 2.480277 8 C 2.945061 2.547747 1.387770 2.426475 2.891932 9 C 2.546963 2.967301 2.507126 3.798883 4.380038 10 C 1.536031 2.525190 2.876031 4.273788 5.208285 11 H 2.170938 2.835260 3.146890 4.436505 5.342370 12 H 2.169744 3.466785 3.917641 5.323716 6.229006 13 H 3.509203 3.962361 3.368181 4.544717 4.894544 14 H 2.859909 3.408910 3.010653 4.222997 4.751695 15 N 5.242357 4.876885 3.604008 3.999030 3.599687 16 O 5.978579 5.398371 4.106842 4.180756 3.592362 17 O 5.380764 5.352036 4.268516 4.938740 4.696013 18 H 4.904246 4.576883 3.242102 3.638459 3.223370 19 H 6.350525 5.454542 3.935341 3.394307 2.138377 20 H 5.995839 4.678369 3.456331 2.173565 1.084865 21 H 4.112700 2.621527 2.128152 1.088817 2.180073 22 O 2.418756 1.211821 2.357417 2.763528 4.181168 23 H 1.093159 2.125084 3.459845 4.616080 5.912284 24 H 1.101435 2.116951 3.030601 4.224370 5.379052 6 7 8 9 10 6 C 0.000000 7 C 1.484921 0.000000 8 C 2.555784 1.502878 0.000000 9 C 3.930617 2.601665 1.491586 0.000000 10 C 5.060556 3.899831 2.526100 1.538238 0.000000 11 H 5.201996 4.107103 2.864332 2.161740 1.096491 12 H 5.992268 4.727254 3.448926 2.156896 1.093223 13 H 4.182244 2.722042 2.137913 1.095245 2.199010 14 H 4.286949 3.006357 2.089304 1.106513 2.178696 15 N 2.505947 1.611358 2.545283 3.156995 4.319599 16 O 2.635351 2.396418 3.363380 4.186333 5.168982 17 O 3.588289 2.402867 3.008853 3.029351 4.190263 18 H 2.126915 1.099492 2.131794 2.798958 4.286061 19 H 1.085972 2.205332 3.529080 4.797052 6.020965 20 H 2.134995 3.475663 3.975371 5.462633 6.249757 21 H 3.379925 3.904448 3.384016 4.633776 4.838095 22 O 5.001730 4.834909 3.613892 4.174366 3.623714 23 H 6.244624 5.448904 3.951146 3.509204 2.197802 24 H 5.595025 4.751759 3.317599 2.836247 2.175628 11 12 13 14 15 11 H 0.000000 12 H 1.756788 0.000000 13 H 2.491780 2.535231 0.000000 14 H 3.073865 2.456987 1.743648 0.000000 15 N 4.193380 5.044844 2.737334 3.824706 0.000000 16 O 4.862190 5.977427 3.839499 4.938290 1.213221 17 O 4.087127 4.682187 2.232109 3.633198 1.211467 18 H 4.679256 4.935975 2.791885 2.834488 2.124965 19 H 6.128345 6.907936 4.878510 5.104855 2.778798 20 H 6.353086 7.282381 5.970802 5.803119 4.473381 21 H 4.965703 5.879773 5.460990 5.037619 5.032470 22 O 3.781419 4.507390 5.149109 4.596320 5.808218 23 H 2.508399 2.556080 4.364901 3.866432 6.124443 24 H 3.080434 2.487346 3.849844 2.706739 5.745548 16 17 18 19 20 16 O 0.000000 17 O 2.185488 0.000000 18 H 3.081370 2.514238 0.000000 19 H 2.674384 3.839296 2.533687 0.000000 20 H 4.263446 5.621542 4.135030 2.489781 0.000000 21 H 5.115290 5.974033 4.710798 4.300041 2.507278 22 O 6.156996 6.402802 5.572430 6.064717 4.797240 23 H 6.779599 6.235211 5.963867 7.310982 6.788665 24 H 6.591313 5.838624 5.000672 6.632290 6.291698 21 22 23 24 21 H 0.000000 22 O 2.372761 0.000000 23 H 4.688944 2.581523 0.000000 24 H 4.481270 2.924989 1.761888 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 -2.828175 -1.038068 -0.063141 2 6 0 -2.375408 0.374158 0.228405 3 6 0 -0.919695 0.698762 -0.083344 4 6 0 -0.524664 2.046883 -0.005499 5 6 0 0.791875 2.492113 -0.291318 6 6 0 1.748306 1.569236 -0.582364 7 6 0 1.420294 0.124176 -0.678277 8 6 0 -0.006490 -0.283454 -0.440017 9 6 0 -0.436590 -1.697676 -0.639561 10 6 0 -1.701509 -2.058429 0.157943 11 1 0 -1.450251 -2.114209 1.223800 12 1 0 -2.035200 -3.056299 -0.138773 13 1 0 0.391521 -2.383979 -0.432724 14 1 0 -0.630833 -1.809563 -1.723130 15 7 0 2.386352 -0.673854 0.334815 16 8 0 2.925123 0.006010 1.182999 17 8 0 2.484336 -1.866454 0.145723 18 1 0 1.747758 -0.269610 -1.651201 19 1 0 2.783236 1.856739 -0.742359 20 1 0 1.028301 3.549607 -0.238959 21 1 0 -1.291864 2.760464 0.290696 22 8 0 -3.082909 1.251822 0.672993 23 1 0 -3.707072 -1.250152 0.551317 24 1 0 -3.160118 -1.063260 -1.113064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1061945 0.5907963 0.4238983 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 884.2554528331 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= 5.27D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 -0.000030 0.000165 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -667.101166259 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 0.000048795 -0.000022519 -0.000015091 2 6 -0.000017032 -0.000019533 0.000002765 3 6 0.000028141 -0.000033337 -0.000037005 4 6 0.000037190 -0.000016141 0.000044855 5 6 -0.000012258 0.000022081 -0.000037113 6 6 0.000006818 -0.000044928 -0.000011821 7 6 -0.000105293 0.000086497 -0.000021680 8 6 -0.000025546 0.000023017 0.000053012 9 6 0.000024599 0.000032050 -0.000044021 10 6 -0.000021241 0.000013668 0.000005727 11 1 -0.000001154 -0.000001713 -0.000002863 12 1 0.000000757 0.000005328 0.000002831 13 1 -0.000022737 0.000013721 0.000006241 14 1 -0.000006397 -0.000010419 0.000006361 15 7 0.000105866 -0.000100240 -0.000021009 16 8 -0.000022158 0.000051697 0.000000088 17 8 0.000020635 -0.000029478 0.000027976 18 1 0.000006412 -0.000016203 0.000011289 19 1 -0.000013485 0.000008055 0.000016924 20 1 0.000007688 -0.000005138 0.000006609 21 1 -0.000005488 0.000000728 0.000001154 22 8 -0.000007276 0.000046372 -0.000002210 23 1 -0.000005508 -0.000003116 0.000006843 24 1 -0.000021330 -0.000000448 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105866 RMS 0.000032062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118584 RMS 0.000024373 Search for a local minimum. Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -1.19D-06 DEPred=-8.33D-07 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.2351D+00 4.7311D-02 Trust test= 1.43D+00 RLast= 1.58D-02 DXMaxT set to 7.34D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00115 0.00180 0.00285 0.00685 0.00991 Eigenvalues --- 0.01235 0.01342 0.01695 0.02174 0.02379 Eigenvalues --- 0.02647 0.02931 0.03288 0.03331 0.03510 Eigenvalues --- 0.04328 0.05024 0.05579 0.05665 0.05994 Eigenvalues --- 0.06795 0.07397 0.08117 0.08241 0.09382 Eigenvalues --- 0.09540 0.10671 0.12341 0.15448 0.15979 Eigenvalues --- 0.16094 0.18184 0.18805 0.19331 0.20643 Eigenvalues --- 0.21123 0.22126 0.23613 0.23828 0.24546 Eigenvalues --- 0.25256 0.26118 0.27210 0.28729 0.29012 Eigenvalues --- 0.29743 0.30678 0.31260 0.31827 0.31877 Eigenvalues --- 0.31918 0.32010 0.32113 0.32236 0.33073 Eigenvalues --- 0.33294 0.34301 0.34764 0.40225 0.43765 Eigenvalues --- 0.50154 0.50435 0.52317 0.55538 0.82767 Eigenvalues --- 0.97828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.30390957D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09133 -0.88902 -0.25080 -0.01913 0.12947 RFO-DIIS coefs: 0.01885 -0.13410 0.04923 0.01122 -0.00704 Iteration 1 RMS(Cart)= 0.00327766 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85616 -0.00001 0.00015 -0.00000 0.00015 2.85631 R2 2.90268 -0.00002 -0.00008 0.00000 -0.00008 2.90260 R3 2.06577 0.00000 0.00004 -0.00000 0.00004 2.06581 R4 2.08141 0.00000 0.00000 0.00001 0.00001 2.08142 R5 2.87937 0.00001 0.00032 -0.00015 0.00017 2.87955 R6 2.29001 -0.00000 -0.00001 -0.00000 -0.00001 2.29000 R7 2.65877 0.00002 -0.00013 0.00008 -0.00005 2.65872 R8 2.62251 -0.00001 -0.00009 0.00002 -0.00007 2.62244 R9 2.68128 -0.00005 0.00021 -0.00011 0.00010 2.68138 R10 2.05757 0.00001 -0.00001 0.00003 0.00002 2.05758 R11 2.57112 -0.00003 0.00015 -0.00032 -0.00016 2.57096 R12 2.05010 0.00001 -0.00000 0.00001 0.00001 2.05010 R13 2.80609 -0.00000 -0.00011 0.00008 -0.00003 2.80606 R14 2.05219 -0.00000 0.00008 -0.00006 0.00001 2.05220 R15 2.84003 0.00003 -0.00021 -0.00003 -0.00024 2.83979 R16 3.04503 0.00012 0.00162 0.00041 0.00203 3.04706 R17 2.07774 -0.00001 -0.00016 -0.00031 -0.00047 2.07727 R18 2.81869 0.00004 -0.00023 0.00009 -0.00014 2.81855 R19 2.90685 0.00001 -0.00008 0.00008 -0.00000 2.90685 R20 2.06971 -0.00003 0.00004 -0.00003 0.00001 2.06972 R21 2.09101 -0.00001 0.00013 -0.00009 0.00003 2.09104 R22 2.07207 0.00000 0.00003 -0.00001 0.00002 2.07209 R23 2.06589 -0.00000 -0.00001 0.00000 -0.00001 2.06589 R24 2.29266 -0.00004 -0.00043 0.00016 -0.00027 2.29238 R25 2.28934 -0.00002 -0.00069 0.00072 0.00003 2.28937 A1 1.95325 0.00001 0.00063 0.00011 0.00073 1.95398 A2 1.88988 -0.00001 -0.00015 -0.00008 -0.00023 1.88966 A3 1.87080 -0.00001 -0.00028 -0.00007 -0.00034 1.87046 A4 1.96053 0.00001 -0.00002 0.00002 0.00001 1.96054 A5 1.92097 0.00000 0.00005 0.00005 0.00010 1.92108 A6 1.86405 -0.00000 -0.00030 -0.00004 -0.00034 1.86370 A7 2.03285 -0.00000 0.00020 0.00002 0.00021 2.03306 A8 2.18046 -0.00001 -0.00034 0.00002 -0.00031 2.18015 A9 2.06980 0.00001 0.00013 -0.00004 0.00009 2.06989 A10 2.04997 -0.00002 0.00007 0.00003 0.00010 2.05007 A11 2.12997 0.00001 -0.00001 0.00005 0.00004 2.13000 A12 2.10323 0.00000 -0.00008 -0.00007 -0.00015 2.10308 A13 2.15321 0.00000 -0.00021 0.00012 -0.00010 2.15311 A14 2.03217 -0.00000 0.00002 0.00002 0.00004 2.03221 A15 2.09780 -0.00000 0.00019 -0.00014 0.00006 2.09786 A16 2.07431 0.00000 0.00003 -0.00000 0.00003 2.07434 A17 2.09251 0.00001 -0.00000 0.00002 0.00002 2.09253 A18 2.11567 -0.00001 -0.00001 -0.00003 -0.00004 2.11563 A19 2.11604 0.00001 0.00018 -0.00008 0.00010 2.11614 A20 2.11983 -0.00003 -0.00001 -0.00017 -0.00018 2.11964 A21 2.04725 0.00001 -0.00017 0.00025 0.00007 2.04732 A22 2.05265 -0.00001 -0.00039 0.00017 -0.00025 2.05241 A23 1.88485 -0.00010 -0.00061 -0.00033 -0.00097 1.88388 A24 1.91761 0.00001 0.00121 -0.00003 0.00118 1.91879 A25 1.91258 0.00011 -0.00129 0.00027 -0.00102 1.91156 A26 1.90276 -0.00001 0.00162 -0.00012 0.00150 1.90425 A27 1.77257 -0.00000 -0.00056 0.00002 -0.00053 1.77204 A28 2.06405 -0.00001 0.00038 -0.00015 0.00023 2.06428 A29 2.11261 -0.00002 -0.00009 0.00005 -0.00004 2.11257 A30 2.10564 0.00003 -0.00026 0.00010 -0.00016 2.10548 A31 1.97156 -0.00000 -0.00018 -0.00004 -0.00022 1.97134 A32 1.92926 0.00000 0.00008 -0.00005 0.00004 1.92930 A33 1.85198 -0.00000 -0.00006 -0.00010 -0.00016 1.85183 A34 1.95723 -0.00000 0.00018 0.00007 0.00025 1.95748 A35 1.91732 -0.00000 -0.00004 0.00002 -0.00003 1.91730 A36 1.82792 0.00000 0.00002 0.00010 0.00011 1.82804 A37 1.95277 0.00000 -0.00021 0.00017 -0.00004 1.95273 A38 1.91961 0.00000 0.00008 -0.00003 0.00005 1.91966 A39 1.92132 -0.00000 0.00007 -0.00005 0.00002 1.92134 A40 1.90442 -0.00000 -0.00011 0.00001 -0.00010 1.90432 A41 1.90113 0.00000 0.00022 -0.00013 0.00009 1.90122 A42 1.86225 0.00000 -0.00004 0.00002 -0.00002 1.86222 A43 2.01336 -0.00009 0.00015 -0.00037 -0.00022 2.01314 A44 2.02405 0.00009 -0.00038 0.00021 -0.00017 2.02388 A45 2.24574 0.00000 0.00023 0.00016 0.00039 2.24613 D1 0.57667 -0.00001 -0.00341 -0.00013 -0.00354 0.57313 D2 -2.57770 -0.00002 -0.00411 -0.00033 -0.00443 -2.58213 D3 2.74693 0.00000 -0.00311 -0.00009 -0.00320 2.74373 D4 -0.40744 -0.00001 -0.00381 -0.00029 -0.00409 -0.41153 D5 -1.53106 -0.00001 -0.00367 -0.00022 -0.00389 -1.53495 D6 1.59776 -0.00002 -0.00437 -0.00041 -0.00478 1.59298 D7 -0.94455 0.00000 0.00117 0.00039 0.00156 -0.94300 D8 1.17497 0.00000 0.00095 0.00050 0.00144 1.17641 D9 -3.06109 0.00000 0.00098 0.00047 0.00145 -3.05964 D10 -3.07486 0.00000 0.00091 0.00040 0.00131 -3.07355 D11 -0.95533 0.00000 0.00069 0.00051 0.00119 -0.95414 D12 1.09179 0.00000 0.00072 0.00048 0.00120 1.09300 D13 1.13379 0.00000 0.00126 0.00041 0.00167 1.13546 D14 -3.02987 0.00000 0.00104 0.00052 0.00155 -3.02832 D15 -0.98274 0.00000 0.00107 0.00049 0.00156 -0.98118 D16 2.98454 0.00001 0.00103 0.00019 0.00123 2.98577 D17 -0.15031 0.00001 0.00345 -0.00023 0.00322 -0.14709 D18 -0.14512 0.00002 0.00169 0.00037 0.00206 -0.14306 D19 3.00322 0.00002 0.00410 -0.00005 0.00405 3.00726 D20 -3.12253 0.00001 0.00181 -0.00007 0.00174 -3.12078 D21 0.01765 0.00000 0.00157 -0.00052 0.00104 0.01869 D22 0.01243 0.00001 -0.00056 0.00035 -0.00021 0.01222 D23 -3.13058 -0.00000 -0.00081 -0.00011 -0.00091 -3.13149 D24 -3.10147 -0.00001 -0.00003 0.00029 0.00025 -3.10121 D25 0.08492 -0.00000 -0.00067 0.00032 -0.00035 0.08457 D26 0.04707 -0.00000 0.00245 -0.00015 0.00230 0.04937 D27 -3.04973 0.00000 0.00181 -0.00012 0.00169 -3.04804 D28 -0.06804 -0.00000 -0.00004 -0.00040 -0.00044 -0.06848 D29 3.11304 -0.00001 -0.00057 -0.00005 -0.00062 3.11242 D30 3.07501 0.00000 0.00022 0.00007 0.00029 3.07530 D31 -0.02708 0.00000 -0.00032 0.00043 0.00011 -0.02698 D32 0.05953 -0.00000 -0.00135 0.00023 -0.00112 0.05842 D33 -3.06939 -0.00001 -0.00008 -0.00003 -0.00012 -3.06950 D34 -3.12210 -0.00000 -0.00081 -0.00012 -0.00093 -3.12303 D35 0.03217 -0.00001 0.00046 -0.00039 0.00007 0.03224 D36 -0.00172 0.00001 0.00318 -0.00004 0.00313 0.00142 D37 -2.17604 -0.00005 0.00579 -0.00026 0.00554 -2.17050 D38 2.18789 0.00000 0.00618 -0.00010 0.00608 2.19397 D39 3.12771 0.00002 0.00197 0.00021 0.00217 3.12988 D40 0.95339 -0.00004 0.00458 -0.00000 0.00458 0.95796 D41 -0.96587 0.00001 0.00496 0.00015 0.00512 -0.96075 D42 -0.05231 -0.00000 -0.00367 -0.00000 -0.00367 -0.05599 D43 3.04467 -0.00001 -0.00303 -0.00003 -0.00307 3.04160 D44 2.10812 -0.00006 -0.00599 -0.00009 -0.00608 2.10204 D45 -1.07808 -0.00006 -0.00535 -0.00012 -0.00547 -1.08355 D46 -2.24923 -0.00000 -0.00645 0.00001 -0.00645 -2.25568 D47 0.84775 -0.00001 -0.00581 -0.00003 -0.00584 0.84191 D48 0.30073 0.00000 -0.00224 0.00015 -0.00208 0.29865 D49 -2.83408 0.00002 -0.00195 0.00003 -0.00191 -2.83599 D50 -1.95513 0.00001 -0.00031 -0.00002 -0.00034 -1.95547 D51 1.19325 0.00002 -0.00002 -0.00014 -0.00017 1.19308 D52 2.31738 -0.00003 -0.00138 0.00000 -0.00137 2.31600 D53 -0.81744 -0.00001 -0.00109 -0.00012 -0.00121 -0.81864 D54 -0.45231 -0.00000 -0.00179 0.00001 -0.00177 -0.45408 D55 -2.66141 -0.00000 -0.00196 -0.00001 -0.00197 -2.66338 D56 1.64940 -0.00001 -0.00199 -0.00005 -0.00204 1.64736 D57 2.73514 0.00000 -0.00246 0.00005 -0.00241 2.73274 D58 0.52604 0.00000 -0.00263 0.00003 -0.00260 0.52344 D59 -1.44634 -0.00000 -0.00266 -0.00001 -0.00267 -1.44901 D60 0.87985 0.00000 0.00142 -0.00037 0.00105 0.88089 D61 -1.24842 -0.00000 0.00154 -0.00046 0.00108 -1.24734 D62 3.00801 -0.00000 0.00153 -0.00042 0.00111 3.00912 D63 3.07398 0.00000 0.00154 -0.00041 0.00113 3.07511 D64 0.94572 0.00000 0.00165 -0.00049 0.00116 0.94688 D65 -1.08104 0.00000 0.00164 -0.00045 0.00119 -1.07985 D66 -1.18412 0.00000 0.00164 -0.00024 0.00140 -1.18271 D67 2.97080 0.00000 0.00176 -0.00032 0.00143 2.97224 D68 0.94404 0.00000 0.00174 -0.00028 0.00146 0.94551 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.015560 0.001800 NO RMS Displacement 0.003278 0.001200 NO Predicted change in Energy=-6.286814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076652 0.034181 -0.063881 2 6 0 -0.133285 -0.156829 1.434427 3 6 0 1.194037 -0.084589 2.179366 4 6 0 1.148719 -0.066222 3.585448 5 6 0 2.305380 0.023857 4.402376 6 6 0 3.529967 0.015296 3.809713 7 6 0 3.670182 -0.011899 2.331693 8 6 0 2.410049 -0.027758 1.513115 9 6 0 2.468354 0.072961 0.026150 10 6 0 1.225989 -0.515538 -0.664044 11 1 0 1.248675 -1.608048 -0.573375 12 1 0 1.272510 -0.287980 -1.732306 13 1 0 3.397830 -0.365466 -0.352566 14 1 0 2.551198 1.151827 -0.205356 15 7 0 4.581566 -1.283882 1.942622 16 8 0 4.698077 -2.123955 2.809950 17 8 0 5.063285 -1.270997 0.831106 18 1 0 4.304281 0.822467 1.999896 19 1 0 4.443553 0.015375 4.396835 20 1 0 2.203388 0.060944 5.481802 21 1 0 0.160702 -0.123560 4.039407 22 8 0 -1.146473 -0.346294 2.071652 23 1 0 -0.964153 -0.429704 -0.502279 24 1 0 -0.154865 1.115741 -0.256963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511495 0.000000 3 C 2.580874 1.523791 0.000000 4 C 3.850872 2.505721 1.406933 0.000000 5 C 5.061782 3.845577 2.487694 1.418926 0.000000 6 C 5.292710 4.369328 2.850364 2.393174 1.360491 7 C 4.447433 3.910557 2.481891 2.816492 2.480260 8 C 2.945239 2.547823 1.387733 2.426313 2.891617 9 C 2.546893 2.967251 2.506999 3.798607 4.379535 10 C 1.535988 2.525842 2.876059 4.273879 5.208133 11 H 2.170943 2.836744 3.146664 4.436556 5.342082 12 H 2.169716 3.467226 3.917741 5.323815 6.228835 13 H 3.509285 3.963035 3.368422 4.544887 4.894332 14 H 2.859151 3.407040 3.009570 4.221468 4.750152 15 N 5.240452 4.874252 3.601347 3.995749 3.597442 16 O 5.976160 5.394785 4.103041 4.175357 3.588024 17 O 5.378052 5.348805 4.265729 4.935759 4.694322 18 H 4.906439 4.579386 3.244777 3.641609 3.225724 19 H 6.350637 5.454628 3.935291 3.394251 2.138197 20 H 5.996157 4.678538 3.456307 2.173628 1.084867 21 H 4.113173 2.621728 2.128158 1.088827 2.180165 22 O 2.418631 1.211817 2.357557 2.763679 4.181456 23 H 1.093179 2.125001 3.459495 4.615827 5.911954 24 H 1.101440 2.116766 3.032495 4.226167 5.380935 6 7 8 9 10 6 C 0.000000 7 C 1.484904 0.000000 8 C 2.555471 1.502750 0.000000 9 C 3.930101 2.601369 1.491512 0.000000 10 C 5.060099 3.898997 2.525856 1.538236 0.000000 11 H 5.201057 4.104974 2.863485 2.161675 1.096501 12 H 5.991832 4.726642 3.448836 2.156963 1.093220 13 H 4.181746 2.721109 2.137878 1.095248 2.199189 14 H 4.286078 3.007158 2.089136 1.106531 2.178688 15 N 2.505943 1.612432 2.545154 3.159043 4.317981 16 O 2.634464 2.397098 3.363167 4.188991 5.168272 17 O 3.588553 2.403711 3.008395 3.031145 4.187008 18 H 2.127562 1.099244 2.132593 2.797867 4.285174 19 H 1.085980 2.205370 3.528858 4.796625 6.020555 20 H 2.134895 3.475626 3.975053 5.462095 6.249725 21 H 3.379939 3.904511 3.383916 4.633585 4.838485 22 O 5.002069 4.835246 3.614177 4.174545 3.625086 23 H 6.244070 5.448213 3.950774 3.509133 2.197784 24 H 5.597036 4.754335 3.319571 2.837045 2.175671 11 12 13 14 15 11 H 0.000000 12 H 1.756778 0.000000 13 H 2.492315 2.535088 0.000000 14 H 3.073909 2.457573 1.743742 0.000000 15 N 4.188494 5.044479 2.740913 3.829998 0.000000 16 O 4.859158 5.978077 3.845053 4.942864 1.213077 17 O 4.078899 4.680532 2.234906 3.640729 1.211482 18 H 4.676094 4.934983 2.786919 2.836356 2.125293 19 H 6.127457 6.907525 4.878051 5.104184 2.780338 20 H 6.353123 7.282282 5.970625 5.801272 4.471026 21 H 4.966402 5.880121 5.461405 5.035782 5.028607 22 O 3.784828 4.508322 5.150522 4.593680 5.805699 23 H 2.508019 2.556504 4.365024 3.866148 6.120634 24 H 3.080434 2.486860 3.850293 2.706796 5.747186 16 17 18 19 20 16 O 0.000000 17 O 2.185575 0.000000 18 H 3.081016 2.514905 0.000000 19 H 2.675765 3.840996 2.533004 0.000000 20 H 4.258643 5.619791 4.137310 2.489491 0.000000 21 H 5.108905 5.970354 4.714215 4.299985 2.507411 22 O 6.153367 6.399619 5.575111 6.065119 4.797555 23 H 6.775116 6.230225 5.965334 7.310451 6.788466 24 H 6.591861 5.840334 5.006337 6.634312 6.293439 21 22 23 24 21 H 0.000000 22 O 2.372842 0.000000 23 H 4.688916 2.581727 0.000000 24 H 4.482660 2.922888 1.761683 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 -2.828643 -1.035723 -0.060377 2 6 0 -2.374025 0.376233 0.230003 3 6 0 -0.917982 0.699154 -0.082403 4 6 0 -0.521063 2.046666 -0.004133 5 6 0 0.795491 2.490380 -0.292499 6 6 0 1.750087 1.566522 -0.586045 7 6 0 1.420485 0.121758 -0.680706 8 6 0 -0.006769 -0.283675 -0.442319 9 6 0 -0.439355 -1.696701 -0.644395 10 6 0 -1.702454 -2.057568 0.155936 11 1 0 -1.448254 -2.115353 1.220998 12 1 0 -2.037978 -3.054620 -0.141452 13 1 0 0.388449 -2.384705 -0.442012 14 1 0 -0.637125 -1.805173 -1.727692 15 7 0 2.384264 -0.675220 0.337083 16 8 0 2.922939 0.006601 1.183549 17 8 0 2.480286 -1.868598 0.151839 18 1 0 1.749891 -0.275056 -1.651462 19 1 0 2.784977 1.853022 -0.748138 20 1 0 1.033362 3.547557 -0.240239 21 1 0 -1.286838 2.761062 0.293811 22 8 0 -3.080806 1.255080 0.673386 23 1 0 -3.705613 -1.247199 0.557072 24 1 0 -3.164694 -1.059928 -1.109021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1057377 0.5910986 0.4241998 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 884.2984022944 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= 5.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000157 0.000010 0.000499 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -667.101166801 A.U. after 10 cycles NFock= 10 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 0.000034777 -0.000012587 -0.000008506 2 6 0.000032315 0.000011737 0.000025480 3 6 -0.000046859 0.000014902 -0.000055882 4 6 0.000035233 -0.000007821 0.000061000 5 6 -0.000084860 0.000006518 -0.000015699 6 6 0.000095496 -0.000019207 -0.000028491 7 6 -0.000162142 0.000033165 0.000049641 8 6 0.000016088 0.000006886 0.000035217 9 6 0.000044149 0.000023438 -0.000029191 10 6 -0.000020464 -0.000008693 -0.000000981 11 1 0.000000632 0.000003199 -0.000002678 12 1 -0.000000165 0.000008979 0.000001361 13 1 -0.000013399 -0.000014991 0.000006186 14 1 -0.000004678 -0.000009847 0.000004755 15 7 0.000130934 -0.000059536 -0.000204889 16 8 0.000007661 -0.000013322 -0.000008796 17 8 -0.000061949 -0.000018393 0.000182539 18 1 0.000027452 0.000053979 -0.000022727 19 1 -0.000011517 0.000003266 0.000007893 20 1 -0.000000640 -0.000000597 0.000003436 21 1 -0.000001335 -0.000000797 -0.000000510 22 8 -0.000004067 0.000005760 -0.000001399 23 1 -0.000000332 -0.000005096 -0.000000845 24 1 -0.000012331 -0.000000943 0.000003085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204889 RMS 0.000048973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191714 RMS 0.000022582 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 13 14 15 16 17 18 19 20 21 DE= -5.42D-07 DEPred=-6.29D-07 R= 8.62D-01 Trust test= 8.62D-01 RLast= 2.30D-02 DXMaxT set to 7.34D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 -1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00113 0.00188 0.00253 0.00685 0.00965 Eigenvalues --- 0.01235 0.01370 0.01711 0.02098 0.02409 Eigenvalues --- 0.02655 0.02904 0.03278 0.03333 0.03450 Eigenvalues --- 0.04321 0.05025 0.05580 0.05667 0.06003 Eigenvalues --- 0.06813 0.07426 0.08121 0.08235 0.09367 Eigenvalues --- 0.09540 0.10738 0.12339 0.15449 0.15899 Eigenvalues --- 0.16073 0.18176 0.18677 0.19132 0.20426 Eigenvalues --- 0.21029 0.22103 0.23479 0.23810 0.24553 Eigenvalues --- 0.25350 0.25951 0.27002 0.28697 0.28992 Eigenvalues --- 0.29749 0.30424 0.31460 0.31835 0.31881 Eigenvalues --- 0.31918 0.32013 0.32096 0.32464 0.33180 Eigenvalues --- 0.33297 0.34596 0.35035 0.40660 0.43877 Eigenvalues --- 0.50192 0.50809 0.54028 0.54539 0.83832 Eigenvalues --- 0.97818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.80736683D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88483 0.50530 -0.35653 -0.14750 0.20435 RFO-DIIS coefs: -0.07750 0.01520 -0.02815 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038917 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85631 0.00001 0.00005 -0.00002 0.00003 2.85635 R2 2.90260 -0.00002 -0.00001 -0.00004 -0.00005 2.90255 R3 2.06581 0.00000 0.00001 0.00001 0.00002 2.06583 R4 2.08142 -0.00000 -0.00001 0.00001 -0.00000 2.08142 R5 2.87955 -0.00004 0.00001 -0.00004 -0.00004 2.87951 R6 2.29000 0.00000 -0.00001 0.00001 -0.00001 2.29000 R7 2.65872 0.00003 -0.00001 0.00005 0.00004 2.65876 R8 2.62244 0.00000 -0.00005 0.00002 -0.00003 2.62241 R9 2.68138 -0.00004 0.00003 -0.00008 -0.00005 2.68133 R10 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05759 R11 2.57096 0.00006 0.00011 -0.00002 0.00009 2.57105 R12 2.05010 0.00000 0.00000 0.00000 0.00001 2.05011 R13 2.80606 -0.00001 -0.00001 -0.00010 -0.00011 2.80596 R14 2.05220 -0.00001 0.00003 -0.00004 -0.00001 2.05220 R15 2.83979 -0.00003 -0.00010 -0.00006 -0.00016 2.83963 R16 3.04706 0.00012 0.00017 0.00048 0.00065 3.04770 R17 2.07727 0.00006 0.00009 0.00011 0.00020 2.07747 R18 2.81855 0.00002 -0.00003 0.00007 0.00004 2.81859 R19 2.90685 0.00001 0.00001 0.00002 0.00003 2.90688 R20 2.06972 -0.00001 0.00001 -0.00003 -0.00001 2.06971 R21 2.09104 -0.00001 0.00002 -0.00005 -0.00003 2.09101 R22 2.07209 -0.00000 0.00000 -0.00001 -0.00000 2.07208 R23 2.06589 0.00000 -0.00000 0.00001 0.00000 2.06589 R24 2.29238 0.00000 -0.00002 -0.00000 -0.00002 2.29236 R25 2.28937 -0.00019 -0.00011 -0.00029 -0.00040 2.28896 A1 1.95398 0.00001 0.00016 0.00009 0.00024 1.95422 A2 1.88966 -0.00000 -0.00005 -0.00003 -0.00008 1.88958 A3 1.87046 -0.00001 -0.00005 -0.00005 -0.00011 1.87036 A4 1.96054 -0.00000 -0.00003 -0.00006 -0.00009 1.96045 A5 1.92108 0.00001 0.00002 0.00009 0.00011 1.92119 A6 1.86370 -0.00000 -0.00006 -0.00004 -0.00010 1.86360 A7 2.03306 0.00000 0.00003 0.00001 0.00004 2.03311 A8 2.18015 -0.00000 -0.00004 -0.00004 -0.00007 2.18008 A9 2.06989 0.00000 0.00001 0.00002 0.00003 2.06992 A10 2.05007 0.00001 0.00005 -0.00001 0.00004 2.05012 A11 2.13000 0.00000 -0.00003 0.00005 0.00002 2.13002 A12 2.10308 -0.00001 -0.00003 -0.00003 -0.00006 2.10302 A13 2.15311 -0.00000 -0.00003 0.00001 -0.00002 2.15309 A14 2.03221 0.00000 -0.00001 0.00000 -0.00001 2.03220 A15 2.09786 0.00000 0.00004 -0.00001 0.00003 2.09789 A16 2.07434 0.00001 0.00002 0.00001 0.00003 2.07437 A17 2.09253 -0.00000 -0.00001 -0.00000 -0.00001 2.09252 A18 2.11563 -0.00000 -0.00001 -0.00001 -0.00003 2.11560 A19 2.11614 -0.00002 -0.00005 -0.00004 -0.00008 2.11606 A20 2.11964 -0.00000 0.00001 -0.00006 -0.00005 2.11960 A21 2.04732 0.00002 0.00003 0.00010 0.00013 2.04745 A22 2.05241 0.00001 -0.00001 0.00009 0.00006 2.05247 A23 1.88388 -0.00001 0.00013 -0.00021 -0.00010 1.88378 A24 1.91879 -0.00000 0.00018 -0.00008 0.00010 1.91889 A25 1.91156 0.00000 -0.00041 0.00034 -0.00008 1.91148 A26 1.90425 -0.00001 0.00013 -0.00006 0.00006 1.90431 A27 1.77204 0.00000 0.00002 -0.00010 -0.00007 1.77197 A28 2.06428 0.00001 0.00010 -0.00005 0.00005 2.06433 A29 2.11257 0.00001 0.00008 -0.00001 0.00006 2.11263 A30 2.10548 -0.00001 -0.00018 0.00007 -0.00011 2.10537 A31 1.97134 -0.00001 -0.00009 0.00003 -0.00005 1.97129 A32 1.92930 0.00001 0.00005 -0.00006 -0.00000 1.92929 A33 1.85183 0.00000 0.00003 -0.00005 -0.00002 1.85181 A34 1.95748 -0.00000 -0.00002 -0.00005 -0.00006 1.95741 A35 1.91730 0.00000 -0.00002 0.00005 0.00002 1.91732 A36 1.82804 0.00001 0.00006 0.00008 0.00013 1.82817 A37 1.95273 -0.00000 -0.00004 0.00012 0.00008 1.95281 A38 1.91966 -0.00000 0.00001 -0.00001 0.00000 1.91966 A39 1.92134 0.00000 -0.00000 -0.00005 -0.00005 1.92128 A40 1.90432 0.00000 -0.00002 -0.00000 -0.00003 1.90429 A41 1.90122 -0.00000 0.00006 -0.00007 -0.00001 1.90121 A42 1.86222 0.00000 -0.00000 0.00001 0.00001 1.86223 A43 2.01314 0.00001 0.00003 -0.00007 -0.00005 2.01310 A44 2.02388 0.00002 -0.00011 0.00017 0.00006 2.02394 A45 2.24613 -0.00003 0.00009 -0.00010 -0.00001 2.24612 D1 0.57313 -0.00000 -0.00068 -0.00016 -0.00084 0.57228 D2 -2.58213 0.00000 -0.00074 -0.00001 -0.00075 -2.58288 D3 2.74373 -0.00000 -0.00065 -0.00020 -0.00085 2.74288 D4 -0.41153 0.00000 -0.00071 -0.00005 -0.00075 -0.41228 D5 -1.53495 -0.00001 -0.00077 -0.00029 -0.00106 -1.53601 D6 1.59298 -0.00001 -0.00083 -0.00013 -0.00096 1.59202 D7 -0.94300 0.00000 0.00024 0.00030 0.00054 -0.94246 D8 1.17641 0.00000 0.00019 0.00037 0.00056 1.17697 D9 -3.05964 0.00000 0.00019 0.00034 0.00053 -3.05910 D10 -3.07355 0.00000 0.00021 0.00031 0.00053 -3.07302 D11 -0.95414 0.00000 0.00016 0.00038 0.00055 -0.95359 D12 1.09300 0.00000 0.00016 0.00036 0.00052 1.09352 D13 1.13546 0.00000 0.00029 0.00034 0.00063 1.13609 D14 -3.02832 0.00000 0.00024 0.00041 0.00066 -3.02766 D15 -0.98118 0.00000 0.00024 0.00039 0.00063 -0.98055 D16 2.98577 0.00001 0.00036 0.00022 0.00059 2.98636 D17 -0.14709 0.00000 0.00074 -0.00002 0.00072 -0.14637 D18 -0.14306 0.00001 0.00042 0.00008 0.00050 -0.14255 D19 3.00726 0.00000 0.00080 -0.00016 0.00064 3.00790 D20 -3.12078 -0.00000 0.00007 -0.00002 0.00005 -3.12074 D21 0.01869 -0.00000 0.00027 -0.00029 -0.00001 0.01868 D22 0.01222 0.00000 -0.00030 0.00022 -0.00008 0.01214 D23 -3.13149 0.00000 -0.00010 -0.00005 -0.00014 -3.13163 D24 -3.10121 0.00000 -0.00017 0.00019 0.00003 -3.10118 D25 0.08457 0.00000 -0.00023 0.00005 -0.00018 0.08439 D26 0.04937 -0.00000 0.00022 -0.00006 0.00016 0.04953 D27 -3.04804 -0.00000 0.00016 -0.00020 -0.00004 -3.04808 D28 -0.06848 -0.00000 0.00006 -0.00019 -0.00012 -0.06860 D29 3.11242 -0.00000 0.00005 -0.00013 -0.00008 3.11234 D30 3.07530 -0.00000 -0.00015 0.00009 -0.00006 3.07525 D31 -0.02698 -0.00000 -0.00016 0.00015 -0.00001 -0.02699 D32 0.05842 0.00000 0.00023 -0.00001 0.00022 0.05864 D33 -3.06950 -0.00000 -0.00002 0.00015 0.00013 -3.06937 D34 -3.12303 0.00000 0.00025 -0.00007 0.00018 -3.12285 D35 0.03224 -0.00000 -0.00000 0.00009 0.00009 0.03232 D36 0.00142 -0.00000 -0.00029 0.00016 -0.00013 0.00128 D37 -2.17050 -0.00001 0.00019 -0.00018 0.00001 -2.17050 D38 2.19397 -0.00001 0.00001 0.00008 0.00009 2.19406 D39 3.12988 0.00000 -0.00005 0.00001 -0.00005 3.12983 D40 0.95796 -0.00000 0.00043 -0.00033 0.00009 0.95806 D41 -0.96075 -0.00000 0.00025 -0.00008 0.00018 -0.96057 D42 -0.05599 0.00000 0.00006 -0.00012 -0.00006 -0.05605 D43 3.04160 0.00000 0.00014 0.00001 0.00015 3.04175 D44 2.10204 0.00001 -0.00016 -0.00006 -0.00022 2.10182 D45 -1.08355 0.00001 -0.00009 0.00008 -0.00001 -1.08356 D46 -2.25568 0.00000 -0.00027 -0.00004 -0.00031 -2.25599 D47 0.84191 0.00000 -0.00020 0.00010 -0.00010 0.84181 D48 0.29865 0.00001 0.00027 0.00018 0.00045 0.29910 D49 -2.83599 0.00001 0.00021 0.00027 0.00048 -2.83551 D50 -1.95547 -0.00001 0.00053 -0.00002 0.00050 -1.95497 D51 1.19308 -0.00000 0.00046 0.00007 0.00053 1.19360 D52 2.31600 0.00000 0.00053 -0.00003 0.00050 2.31650 D53 -0.81864 0.00001 0.00047 0.00005 0.00052 -0.81812 D54 -0.45408 -0.00000 -0.00025 0.00012 -0.00013 -0.45421 D55 -2.66338 0.00001 -0.00020 0.00020 0.00000 -2.66338 D56 1.64736 -0.00000 -0.00030 0.00016 -0.00014 1.64721 D57 2.73274 -0.00000 -0.00032 -0.00003 -0.00035 2.73239 D58 0.52344 0.00001 -0.00027 0.00006 -0.00021 0.52323 D59 -1.44901 -0.00000 -0.00038 0.00002 -0.00036 -1.44937 D60 0.88089 -0.00001 0.00019 -0.00029 -0.00010 0.88080 D61 -1.24734 -0.00000 0.00022 -0.00035 -0.00013 -1.24747 D62 3.00912 -0.00000 0.00020 -0.00032 -0.00012 3.00900 D63 3.07511 -0.00001 0.00018 -0.00037 -0.00020 3.07492 D64 0.94688 -0.00001 0.00021 -0.00044 -0.00023 0.94665 D65 -1.07985 -0.00001 0.00019 -0.00041 -0.00022 -1.08007 D66 -1.18271 -0.00000 0.00022 -0.00028 -0.00006 -1.18277 D67 2.97224 0.00000 0.00025 -0.00034 -0.00009 2.97215 D68 0.94551 -0.00000 0.00023 -0.00031 -0.00008 0.94543 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002076 0.001800 NO RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.317718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076634 0.033769 -0.063912 2 6 0 -0.133314 -0.156543 1.434500 3 6 0 1.193996 -0.084427 2.179434 4 6 0 1.148739 -0.066146 3.585544 5 6 0 2.305433 0.023872 4.402389 6 6 0 3.530049 0.015198 3.809679 7 6 0 3.670100 -0.011778 2.331697 8 6 0 2.410002 -0.027464 1.513214 9 6 0 2.468420 0.073300 0.026234 10 6 0 1.226200 -0.515484 -0.664020 11 1 0 1.249220 -1.607993 -0.573450 12 1 0 1.272667 -0.287807 -1.732260 13 1 0 3.397960 -0.365033 -0.352410 14 1 0 2.551031 1.152178 -0.205222 15 7 0 4.581420 -1.284170 1.942391 16 8 0 4.697378 -2.124535 2.809494 17 8 0 5.063456 -1.271097 0.831247 18 1 0 4.304437 0.822524 1.999842 19 1 0 4.443616 0.015108 4.396823 20 1 0 2.203496 0.060966 5.481824 21 1 0 0.160731 -0.123444 4.039532 22 8 0 -1.146592 -0.345461 2.071737 23 1 0 -0.963899 -0.430803 -0.502089 24 1 0 -0.155600 1.115197 -0.257424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511513 0.000000 3 C 2.580906 1.523771 0.000000 4 C 3.850981 2.505757 1.406956 0.000000 5 C 5.061836 3.845568 2.487679 1.418901 0.000000 6 C 5.292751 4.369347 2.850397 2.393218 1.360539 7 C 4.447363 3.910483 2.481845 2.816443 2.480193 8 C 2.945240 2.547806 1.387720 2.426280 2.891523 9 C 2.546957 2.967332 2.507051 3.798643 4.379468 10 C 1.535964 2.526045 2.876122 4.273956 5.208085 11 H 2.170921 2.837247 3.146851 4.436735 5.342054 12 H 2.169657 3.467331 3.917768 5.323864 6.228777 13 H 3.509285 3.963132 3.368447 4.544867 4.894178 14 H 2.859272 3.406926 3.009539 4.221450 4.750102 15 N 5.240199 4.874239 3.601418 3.995852 3.597594 16 O 5.975444 5.394366 4.102767 4.175171 3.588087 17 O 5.378151 5.349071 4.265971 4.935895 4.694325 18 H 4.906629 4.579499 3.244943 3.641787 3.225848 19 H 6.350683 5.454641 3.935321 3.394259 2.138209 20 H 5.996243 4.678549 3.456300 2.173603 1.084872 21 H 4.113309 2.621783 2.128173 1.088829 2.180163 22 O 2.418599 1.211814 2.357560 2.763724 4.181485 23 H 1.093190 2.124963 3.459343 4.615729 5.911782 24 H 1.101440 2.116702 3.032950 4.226733 5.381592 6 7 8 9 10 6 C 0.000000 7 C 1.484848 0.000000 8 C 2.555401 1.502667 0.000000 9 C 3.929998 2.601237 1.491534 0.000000 10 C 5.059973 3.898806 2.525846 1.538255 0.000000 11 H 5.200841 4.104685 2.863503 2.161669 1.096499 12 H 5.991717 4.726481 3.448827 2.156971 1.093221 13 H 4.181508 2.720897 2.137889 1.095241 2.199154 14 H 4.286097 3.007169 2.089131 1.106515 2.178708 15 N 2.506093 1.612775 2.545301 3.158979 4.317610 16 O 2.634669 2.397359 3.363054 4.188707 5.167535 17 O 3.588446 2.403887 3.008740 3.031445 4.187041 18 H 2.127666 1.099350 2.132644 2.797753 4.285087 19 H 1.085976 2.205401 3.528824 4.796544 6.020417 20 H 2.134926 3.475561 3.974963 5.462032 6.249704 21 H 3.379993 3.904465 3.383891 4.633648 4.838628 22 O 5.002148 4.835230 3.614199 4.174656 3.625385 23 H 6.243863 5.447924 3.950612 3.509139 2.197709 24 H 5.597797 4.754956 3.320113 2.837516 2.175732 11 12 13 14 15 11 H 0.000000 12 H 1.756781 0.000000 13 H 2.492166 2.535117 0.000000 14 H 3.073898 2.457564 1.743813 0.000000 15 N 4.187824 5.044169 2.740712 3.830211 0.000000 16 O 4.858077 5.977436 3.844733 4.942890 1.213065 17 O 4.078611 4.680652 2.235145 3.641265 1.211268 18 H 4.675852 4.934881 2.786590 2.836444 2.125601 19 H 6.127172 6.907411 4.877819 5.104275 2.780530 20 H 6.353141 7.282245 5.970470 5.801208 4.471185 21 H 4.966718 5.880221 5.461426 5.035741 5.028695 22 O 3.785619 4.508495 5.150711 4.593461 5.805861 23 H 2.507740 2.556559 4.364922 3.866354 6.119990 24 H 3.080447 2.486666 3.850701 2.707388 5.747653 16 17 18 19 20 16 O 0.000000 17 O 2.185367 0.000000 18 H 3.081411 2.514949 0.000000 19 H 2.676206 3.840814 2.533142 0.000000 20 H 4.258780 5.619753 4.137405 2.489472 0.000000 21 H 5.108671 5.970503 4.714392 4.299995 2.507409 22 O 6.153159 6.400024 5.575220 6.065184 4.797600 23 H 6.773874 6.229999 5.965388 7.310225 6.788331 24 H 6.591908 5.841074 5.007279 6.635134 6.294101 21 22 23 24 21 H 0.000000 22 O 2.372889 0.000000 23 H 4.688879 2.581713 0.000000 24 H 4.483094 2.922427 1.761625 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 -2.828400 -1.036133 -0.059791 2 6 0 -2.374058 0.376057 0.229975 3 6 0 -0.918067 0.699146 -0.082406 4 6 0 -0.521212 2.046694 -0.004011 5 6 0 0.795284 2.490479 -0.292408 6 6 0 1.749995 1.566681 -0.585987 7 6 0 1.420367 0.121996 -0.680887 8 6 0 -0.006791 -0.283512 -0.442581 9 6 0 -0.439144 -1.696616 -0.644779 10 6 0 -1.701967 -2.057810 0.155874 11 1 0 -1.447396 -2.115824 1.220833 12 1 0 -2.037468 -3.054830 -0.141651 13 1 0 0.388820 -2.384478 -0.442605 14 1 0 -0.637191 -1.804925 -1.728025 15 7 0 2.384260 -0.675190 0.337173 16 8 0 2.922396 0.006552 1.184029 17 8 0 2.480779 -1.868263 0.151618 18 1 0 1.749954 -0.274853 -1.651687 19 1 0 2.784860 1.853312 -0.747976 20 1 0 1.033092 3.547674 -0.240120 21 1 0 -1.287034 2.761015 0.294000 22 8 0 -3.081086 1.254904 0.672957 23 1 0 -3.704877 -1.247693 0.558345 24 1 0 -3.165342 -1.060513 -1.108144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1056739 0.5911097 0.4242097 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 884.2963742627 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= 5.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000019 0.000007 -0.000050 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) = -667.101166959 A.U. after 8 cycles NFock= 8 Conv=0.99D-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 0.000010506 -0.000001687 -0.000004488 2 6 0.000048558 -0.000012878 0.000011341 3 6 -0.000052884 0.000024961 -0.000035330 4 6 0.000024747 0.000002983 0.000034145 5 6 -0.000044323 -0.000002645 -0.000009734 6 6 0.000043954 -0.000002737 -0.000005772 7 6 -0.000085339 0.000055771 0.000032098 8 6 0.000027635 -0.000017069 0.000008811 9 6 0.000017003 0.000019373 -0.000015875 10 6 -0.000012047 -0.000003555 0.000001445 11 1 0.000000187 0.000002479 -0.000000894 12 1 0.000001514 0.000004993 0.000000944 13 1 -0.000007493 -0.000006320 0.000002777 14 1 -0.000000360 -0.000006411 -0.000003556 15 7 0.000036165 -0.000054208 0.000013720 16 8 -0.000009738 -0.000011452 0.000027232 17 8 0.000025799 0.000008712 -0.000068644 18 1 -0.000005069 -0.000005415 0.000001428 19 1 -0.000005768 0.000005765 0.000003673 20 1 0.000000085 -0.000005553 0.000001078 21 1 0.000000818 -0.000001814 0.000000655 22 8 -0.000011247 0.000008232 0.000006344 23 1 0.000000653 -0.000001131 0.000000219 24 1 -0.000003356 -0.000000393 -0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085339 RMS 0.000023089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080755 RMS 0.000011693 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 13 14 15 16 17 18 19 20 21 22 DE= -1.58D-07 DEPred=-1.32D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.54D-03 DXMaxT set to 7.34D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 -1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00112 0.00200 0.00238 0.00631 0.00988 Eigenvalues --- 0.01274 0.01394 0.01712 0.02070 0.02434 Eigenvalues --- 0.02651 0.02849 0.03285 0.03331 0.03548 Eigenvalues --- 0.04325 0.05025 0.05362 0.05667 0.05984 Eigenvalues --- 0.06812 0.07424 0.08109 0.08235 0.09335 Eigenvalues --- 0.09540 0.10696 0.12333 0.13658 0.15467 Eigenvalues --- 0.15991 0.16216 0.18717 0.18999 0.19614 Eigenvalues --- 0.20738 0.22097 0.23045 0.23893 0.24554 Eigenvalues --- 0.25219 0.26196 0.27292 0.28551 0.28947 Eigenvalues --- 0.29708 0.30526 0.31778 0.31819 0.31881 Eigenvalues --- 0.31932 0.31984 0.32026 0.33070 0.33276 Eigenvalues --- 0.33369 0.34222 0.34800 0.40748 0.43492 Eigenvalues --- 0.49890 0.50761 0.53967 0.70092 0.91894 Eigenvalues --- 0.97808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.07380927D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70888 -0.70615 0.05462 -0.07248 0.02180 RFO-DIIS coefs: -0.00668 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032477 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85635 0.00000 0.00003 0.00001 0.00004 2.85638 R2 2.90255 -0.00001 -0.00003 -0.00001 -0.00005 2.90250 R3 2.06583 0.00000 0.00002 -0.00000 0.00001 2.06584 R4 2.08142 -0.00000 -0.00000 -0.00000 -0.00000 2.08142 R5 2.87951 -0.00004 -0.00001 -0.00007 -0.00008 2.87943 R6 2.29000 0.00001 -0.00000 0.00002 0.00001 2.29001 R7 2.65876 0.00002 0.00003 0.00002 0.00005 2.65881 R8 2.62241 0.00001 -0.00002 0.00002 0.00000 2.62241 R9 2.68133 -0.00003 -0.00002 -0.00002 -0.00005 2.68129 R10 2.05759 -0.00000 0.00000 -0.00001 -0.00000 2.05759 R11 2.57105 0.00002 0.00008 0.00001 0.00009 2.57114 R12 2.05011 0.00000 0.00001 -0.00000 0.00000 2.05011 R13 2.80596 -0.00000 -0.00007 -0.00002 -0.00009 2.80587 R14 2.05220 -0.00000 -0.00000 -0.00000 -0.00000 2.05219 R15 2.83963 -0.00001 -0.00011 -0.00003 -0.00015 2.83948 R16 3.04770 0.00008 0.00053 0.00016 0.00069 3.04839 R17 2.07747 -0.00001 0.00014 -0.00018 -0.00004 2.07743 R18 2.81859 0.00002 0.00002 0.00004 0.00006 2.81865 R19 2.90688 0.00000 0.00002 0.00001 0.00003 2.90691 R20 2.06971 -0.00001 -0.00001 -0.00001 -0.00002 2.06969 R21 2.09101 -0.00001 -0.00002 -0.00001 -0.00002 2.09099 R22 2.07208 -0.00000 -0.00000 -0.00000 -0.00001 2.07208 R23 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R24 2.29236 0.00003 -0.00003 0.00001 -0.00003 2.29233 R25 2.28896 0.00007 -0.00032 0.00030 -0.00002 2.28895 A1 1.95422 0.00000 0.00020 -0.00000 0.00020 1.95442 A2 1.88958 -0.00000 -0.00006 -0.00000 -0.00006 1.88951 A3 1.87036 -0.00000 -0.00009 0.00002 -0.00007 1.87028 A4 1.96045 -0.00000 -0.00006 -0.00000 -0.00006 1.96039 A5 1.92119 0.00000 0.00008 -0.00001 0.00007 1.92126 A6 1.86360 -0.00000 -0.00008 -0.00000 -0.00009 1.86351 A7 2.03311 0.00001 0.00004 0.00002 0.00006 2.03316 A8 2.18008 -0.00000 -0.00006 -0.00002 -0.00008 2.18000 A9 2.06992 -0.00000 0.00002 0.00000 0.00002 2.06995 A10 2.05012 0.00000 0.00003 0.00002 0.00005 2.05017 A11 2.13002 0.00000 0.00001 -0.00000 0.00001 2.13003 A12 2.10302 -0.00001 -0.00004 -0.00002 -0.00006 2.10296 A13 2.15309 0.00000 -0.00002 0.00003 0.00001 2.15310 A14 2.03220 -0.00000 -0.00001 -0.00001 -0.00001 2.03219 A15 2.09789 -0.00000 0.00003 -0.00002 0.00000 2.09789 A16 2.07437 0.00000 0.00002 0.00001 0.00003 2.07440 A17 2.09252 -0.00000 -0.00001 0.00001 0.00000 2.09252 A18 2.11560 -0.00000 -0.00001 -0.00001 -0.00003 2.11558 A19 2.11606 -0.00001 -0.00005 -0.00004 -0.00009 2.11597 A20 2.11960 -0.00000 -0.00004 0.00001 -0.00002 2.11957 A21 2.04745 0.00001 0.00009 0.00003 0.00011 2.04757 A22 2.05247 0.00001 0.00003 0.00007 0.00010 2.05257 A23 1.88378 -0.00000 -0.00011 0.00003 -0.00008 1.88371 A24 1.91889 -0.00000 0.00013 -0.00003 0.00010 1.91899 A25 1.91148 -0.00000 -0.00011 -0.00001 -0.00012 1.91136 A26 1.90431 -0.00001 0.00011 -0.00000 0.00011 1.90442 A27 1.77197 -0.00000 -0.00008 -0.00009 -0.00017 1.77181 A28 2.06433 -0.00000 0.00005 -0.00003 0.00002 2.06436 A29 2.11263 -0.00000 0.00004 -0.00001 0.00003 2.11266 A30 2.10537 0.00000 -0.00008 0.00003 -0.00005 2.10532 A31 1.97129 -0.00001 -0.00005 -0.00000 -0.00005 1.97123 A32 1.92929 0.00000 -0.00000 -0.00002 -0.00002 1.92927 A33 1.85181 0.00001 -0.00001 0.00007 0.00006 1.85187 A34 1.95741 -0.00000 -0.00003 -0.00003 -0.00007 1.95735 A35 1.91732 -0.00000 0.00001 -0.00001 0.00001 1.91733 A36 1.82817 0.00000 0.00009 -0.00000 0.00009 1.82826 A37 1.95281 0.00000 0.00005 0.00002 0.00007 1.95288 A38 1.91966 -0.00000 0.00000 -0.00001 -0.00000 1.91966 A39 1.92128 0.00000 -0.00003 0.00000 -0.00003 1.92125 A40 1.90429 0.00000 -0.00002 -0.00000 -0.00003 1.90427 A41 1.90121 -0.00000 -0.00000 -0.00002 -0.00002 1.90119 A42 1.86223 0.00000 0.00000 0.00001 0.00001 1.86224 A43 2.01310 -0.00002 -0.00003 -0.00007 -0.00010 2.01300 A44 2.02394 -0.00000 0.00002 -0.00005 -0.00002 2.02391 A45 2.24612 0.00002 0.00001 0.00012 0.00012 2.24625 D1 0.57228 0.00000 -0.00076 0.00007 -0.00069 0.57160 D2 -2.58288 -0.00000 -0.00068 -0.00017 -0.00085 -2.58373 D3 2.74288 0.00000 -0.00074 0.00006 -0.00068 2.74220 D4 -0.41228 -0.00000 -0.00067 -0.00017 -0.00084 -0.41312 D5 -1.53601 -0.00000 -0.00092 0.00007 -0.00085 -1.53686 D6 1.59202 -0.00000 -0.00084 -0.00017 -0.00101 1.59100 D7 -0.94246 -0.00000 0.00044 0.00003 0.00047 -0.94199 D8 1.17697 -0.00000 0.00045 0.00003 0.00048 1.17745 D9 -3.05910 0.00000 0.00043 0.00004 0.00047 -3.05863 D10 -3.07302 0.00000 0.00042 0.00004 0.00045 -3.07257 D11 -0.95359 0.00000 0.00043 0.00004 0.00046 -0.95313 D12 1.09352 0.00000 0.00041 0.00004 0.00046 1.09398 D13 1.13609 0.00000 0.00051 0.00005 0.00056 1.13665 D14 -3.02766 0.00000 0.00052 0.00005 0.00057 -3.02709 D15 -0.98055 0.00000 0.00050 0.00005 0.00056 -0.97999 D16 2.98636 0.00001 0.00048 0.00005 0.00052 2.98689 D17 -0.14637 -0.00000 0.00066 -0.00017 0.00049 -0.14588 D18 -0.14255 0.00001 0.00041 0.00027 0.00068 -0.14188 D19 3.00790 0.00000 0.00059 0.00005 0.00064 3.00854 D20 -3.12074 -0.00000 0.00011 -0.00015 -0.00003 -3.12077 D21 0.01868 -0.00000 0.00004 0.00001 0.00004 0.01872 D22 0.01214 0.00000 -0.00007 0.00007 0.00000 0.01214 D23 -3.13163 0.00000 -0.00014 0.00022 0.00008 -3.13156 D24 -3.10118 0.00000 -0.00000 -0.00005 -0.00005 -3.10124 D25 0.08439 0.00000 -0.00014 0.00017 0.00003 0.08442 D26 0.04953 -0.00000 0.00019 -0.00028 -0.00009 0.04944 D27 -3.04808 -0.00000 0.00005 -0.00006 -0.00001 -3.04809 D28 -0.06860 0.00000 -0.00009 0.00025 0.00016 -0.06845 D29 3.11234 0.00000 -0.00010 0.00016 0.00005 3.11240 D30 3.07525 -0.00000 -0.00001 0.00009 0.00008 3.07533 D31 -0.02699 -0.00000 -0.00002 -0.00000 -0.00002 -0.02701 D32 0.05864 -0.00000 0.00011 -0.00032 -0.00021 0.05843 D33 -3.06937 -0.00000 0.00009 -0.00038 -0.00029 -3.06966 D34 -3.12285 -0.00000 0.00012 -0.00023 -0.00011 -3.12296 D35 0.03232 -0.00000 0.00010 -0.00029 -0.00018 0.03214 D36 0.00128 0.00000 0.00001 0.00011 0.00012 0.00141 D37 -2.17050 -0.00000 0.00023 0.00004 0.00027 -2.17022 D38 2.19406 0.00000 0.00031 0.00015 0.00046 2.19452 D39 3.12983 0.00000 0.00003 0.00016 0.00020 3.13003 D40 0.95806 -0.00000 0.00025 0.00010 0.00034 0.95840 D41 -0.96057 0.00000 0.00033 0.00020 0.00053 -0.96004 D42 -0.05605 0.00000 -0.00016 0.00019 0.00003 -0.05602 D43 3.04175 0.00000 -0.00002 -0.00003 -0.00005 3.04170 D44 2.10182 0.00001 -0.00038 0.00028 -0.00010 2.10173 D45 -1.08356 0.00001 -0.00024 0.00006 -0.00018 -1.08374 D46 -2.25599 0.00000 -0.00047 0.00017 -0.00029 -2.25629 D47 0.84181 0.00000 -0.00033 -0.00005 -0.00037 0.84144 D48 0.29910 0.00001 0.00023 0.00008 0.00031 0.29942 D49 -2.83551 0.00001 0.00024 0.00005 0.00029 -2.83522 D50 -1.95497 -0.00000 0.00035 -0.00002 0.00032 -1.95465 D51 1.19360 -0.00001 0.00036 -0.00006 0.00030 1.19390 D52 2.31650 0.00000 0.00030 0.00003 0.00032 2.31682 D53 -0.81812 0.00000 0.00031 -0.00001 0.00030 -0.81782 D54 -0.45421 -0.00000 -0.00019 -0.00006 -0.00024 -0.45446 D55 -2.66338 0.00000 -0.00010 0.00001 -0.00010 -2.66347 D56 1.64721 -0.00000 -0.00021 -0.00002 -0.00023 1.64699 D57 2.73239 0.00000 -0.00033 0.00017 -0.00016 2.73223 D58 0.52323 0.00001 -0.00025 0.00023 -0.00001 0.52321 D59 -1.44937 -0.00000 -0.00035 0.00021 -0.00014 -1.44951 D60 0.88080 -0.00000 -0.00000 -0.00004 -0.00004 0.88076 D61 -1.24747 0.00000 -0.00003 -0.00004 -0.00007 -1.24754 D62 3.00900 -0.00000 -0.00002 -0.00004 -0.00005 3.00895 D63 3.07492 -0.00000 -0.00007 -0.00009 -0.00016 3.07475 D64 0.94665 -0.00000 -0.00009 -0.00009 -0.00019 0.94646 D65 -1.08007 -0.00000 -0.00008 -0.00009 -0.00018 -1.08025 D66 -1.18277 -0.00000 0.00004 -0.00012 -0.00008 -1.18285 D67 2.97215 -0.00000 0.00001 -0.00012 -0.00011 2.97204 D68 0.94543 -0.00000 0.00002 -0.00012 -0.00010 0.94533 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001711 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-5.348044D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5115 -DE/DX = 0.0 ! ! R2 R(1,10) 1.536 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1014 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5238 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2118 -DE/DX = 0.0 ! ! R7 R(3,4) 1.407 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3877 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4189 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0888 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3605 -DE/DX = 0.0 ! ! R12 R(5,20) 1.0849 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4848 -DE/DX = 0.0 ! ! R14 R(6,19) 1.086 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5027 -DE/DX = 0.0 ! ! R16 R(7,15) 1.6128 -DE/DX = 0.0001 ! ! R17 R(7,18) 1.0993 -DE/DX = 0.0 ! ! R18 R(8,9) 1.4915 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5383 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0952 -DE/DX = 0.0 ! ! R21 R(9,14) 1.1065 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R24 R(15,16) 1.2131 -DE/DX = 0.0 ! ! R25 R(15,17) 1.2113 -DE/DX = 0.0001 ! ! A1 A(2,1,10) 111.9688 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.2648 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.1635 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.3256 -DE/DX = 0.0 ! ! A5 A(10,1,24) 110.076 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.7765 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4883 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.9093 -DE/DX = 0.0 ! ! A9 A(3,2,22) 118.5979 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.463 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.0411 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4939 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.3632 -DE/DX = 0.0 ! ! A14 A(3,4,21) 116.4364 -DE/DX = 0.0 ! ! A15 A(5,4,21) 120.2003 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8529 -DE/DX = 0.0 ! ! A17 A(4,5,20) 119.8925 -DE/DX = 0.0 ! ! A18 A(6,5,20) 121.2152 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.2413 -DE/DX = 0.0 ! ! A20 A(5,6,19) 121.4439 -DE/DX = 0.0 ! ! A21 A(7,6,19) 117.3105 -DE/DX = 0.0 ! ! A22 A(6,7,8) 117.5979 -DE/DX = 0.0 ! ! A23 A(6,7,15) 107.9329 -DE/DX = 0.0 ! ! A24 A(6,7,18) 109.9442 -DE/DX = 0.0 ! ! A25 A(8,7,15) 109.5197 -DE/DX = 0.0 ! ! A26 A(8,7,18) 109.1091 -DE/DX = 0.0 ! ! A27 A(15,7,18) 101.5265 -DE/DX = 0.0 ! ! A28 A(3,8,7) 118.2777 -DE/DX = 0.0 ! ! A29 A(3,8,9) 121.0449 -DE/DX = 0.0 ! ! A30 A(7,8,9) 120.6288 -DE/DX = 0.0 ! ! A31 A(8,9,10) 112.9463 -DE/DX = 0.0 ! ! A32 A(8,9,13) 110.5403 -DE/DX = 0.0 ! ! A33 A(8,9,14) 106.101 -DE/DX = 0.0 ! ! A34 A(10,9,13) 112.1515 -DE/DX = 0.0 ! ! A35 A(10,9,14) 109.8543 -DE/DX = 0.0 ! ! A36 A(13,9,14) 104.7464 -DE/DX = 0.0 ! ! A37 A(1,10,9) 111.8877 -DE/DX = 0.0 ! ! A38 A(1,10,11) 109.9883 -DE/DX = 0.0 ! ! A39 A(1,10,12) 110.0815 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.108 -DE/DX = 0.0 ! ! A41 A(9,10,12) 108.9312 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.6978 -DE/DX = 0.0 ! ! A43 A(7,15,16) 115.342 -DE/DX = 0.0 ! ! A44 A(7,15,17) 115.9631 -DE/DX = 0.0 ! ! A45 A(16,15,17) 128.6934 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 32.7895 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -147.9881 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 157.1555 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -23.6221 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -88.0066 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 91.2158 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -53.9991 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 67.4354 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -175.2736 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -176.0712 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -54.6367 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 62.6542 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 65.0933 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -173.4722 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -56.1813 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 171.1061 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -8.3863 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) -8.1677 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) 172.34 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.8051 -DE/DX = 0.0 ! ! D21 D(2,3,4,21) 1.07 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.6956 -DE/DX = 0.0 ! ! D23 D(8,3,4,21) -179.4293 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -177.6848 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 4.8351 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 2.838 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -174.6422 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -3.9307 -DE/DX = 0.0 ! ! D29 D(3,4,5,20) 178.3242 -DE/DX = 0.0 ! ! D30 D(21,4,5,6) 176.1987 -DE/DX = 0.0 ! ! D31 D(21,4,5,20) -1.5464 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 3.3597 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) -175.8621 -DE/DX = 0.0 ! ! D34 D(20,5,6,7) -178.9261 -DE/DX = 0.0 ! ! D35 D(20,5,6,19) 1.8521 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.0734 -DE/DX = 0.0 ! ! D37 D(5,6,7,15) -124.3602 -DE/DX = 0.0 ! ! D38 D(5,6,7,18) 125.7107 -DE/DX = 0.0 ! ! D39 D(19,6,7,8) 179.3263 -DE/DX = 0.0 ! ! D40 D(19,6,7,15) 54.8926 -DE/DX = 0.0 ! ! D41 D(19,6,7,18) -55.0365 -DE/DX = 0.0 ! ! D42 D(6,7,8,3) -3.2116 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) 174.2795 -DE/DX = 0.0 ! ! D44 D(15,7,8,3) 120.4257 -DE/DX = 0.0 ! ! D45 D(15,7,8,9) -62.0833 -DE/DX = 0.0 ! ! D46 D(18,7,8,3) -129.2588 -DE/DX = 0.0 ! ! D47 D(18,7,8,9) 48.2322 -DE/DX = 0.0 ! ! D48 D(6,7,15,16) 17.1373 -DE/DX = 0.0 ! ! D49 D(6,7,15,17) -162.4629 -DE/DX = 0.0 ! ! D50 D(8,7,15,16) -112.0115 -DE/DX = 0.0 ! ! D51 D(8,7,15,17) 68.3883 -DE/DX = 0.0 ! ! D52 D(18,7,15,16) 132.7256 -DE/DX = 0.0 ! ! D53 D(18,7,15,17) -46.8747 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -26.0245 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -152.6003 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 94.3784 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 156.5545 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 29.9787 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -83.0426 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 50.4661 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -71.4748 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 172.4028 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 176.1797 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 54.2388 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -61.8835 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -67.7677 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 170.2914 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 54.1691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076634 0.033769 -0.063912 2 6 0 -0.133314 -0.156543 1.434500 3 6 0 1.193996 -0.084427 2.179434 4 6 0 1.148739 -0.066146 3.585544 5 6 0 2.305433 0.023872 4.402389 6 6 0 3.530049 0.015198 3.809679 7 6 0 3.670100 -0.011778 2.331697 8 6 0 2.410002 -0.027464 1.513214 9 6 0 2.468420 0.073300 0.026234 10 6 0 1.226200 -0.515484 -0.664020 11 1 0 1.249220 -1.607993 -0.573450 12 1 0 1.272667 -0.287807 -1.732260 13 1 0 3.397960 -0.365033 -0.352410 14 1 0 2.551031 1.152178 -0.205222 15 7 0 4.581420 -1.284170 1.942391 16 8 0 4.697378 -2.124535 2.809494 17 8 0 5.063456 -1.271097 0.831247 18 1 0 4.304437 0.822524 1.999842 19 1 0 4.443616 0.015108 4.396823 20 1 0 2.203496 0.060966 5.481824 21 1 0 0.160731 -0.123444 4.039532 22 8 0 -1.146592 -0.345461 2.071737 23 1 0 -0.963899 -0.430803 -0.502089 24 1 0 -0.155600 1.115197 -0.257424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511513 0.000000 3 C 2.580906 1.523771 0.000000 4 C 3.850981 2.505757 1.406956 0.000000 5 C 5.061836 3.845568 2.487679 1.418901 0.000000 6 C 5.292751 4.369347 2.850397 2.393218 1.360539 7 C 4.447363 3.910483 2.481845 2.816443 2.480193 8 C 2.945240 2.547806 1.387720 2.426280 2.891523 9 C 2.546957 2.967332 2.507051 3.798643 4.379468 10 C 1.535964 2.526045 2.876122 4.273956 5.208085 11 H 2.170921 2.837247 3.146851 4.436735 5.342054 12 H 2.169657 3.467331 3.917768 5.323864 6.228777 13 H 3.509285 3.963132 3.368447 4.544867 4.894178 14 H 2.859272 3.406926 3.009539 4.221450 4.750102 15 N 5.240199 4.874239 3.601418 3.995852 3.597594 16 O 5.975444 5.394366 4.102767 4.175171 3.588087 17 O 5.378151 5.349071 4.265971 4.935895 4.694325 18 H 4.906629 4.579499 3.244943 3.641787 3.225848 19 H 6.350683 5.454641 3.935321 3.394259 2.138209 20 H 5.996243 4.678549 3.456300 2.173603 1.084872 21 H 4.113309 2.621783 2.128173 1.088829 2.180163 22 O 2.418599 1.211814 2.357560 2.763724 4.181485 23 H 1.093190 2.124963 3.459343 4.615729 5.911782 24 H 1.101440 2.116702 3.032950 4.226733 5.381592 6 7 8 9 10 6 C 0.000000 7 C 1.484848 0.000000 8 C 2.555401 1.502667 0.000000 9 C 3.929998 2.601237 1.491534 0.000000 10 C 5.059973 3.898806 2.525846 1.538255 0.000000 11 H 5.200841 4.104685 2.863503 2.161669 1.096499 12 H 5.991717 4.726481 3.448827 2.156971 1.093221 13 H 4.181508 2.720897 2.137889 1.095241 2.199154 14 H 4.286097 3.007169 2.089131 1.106515 2.178708 15 N 2.506093 1.612775 2.545301 3.158979 4.317610 16 O 2.634669 2.397359 3.363054 4.188707 5.167535 17 O 3.588446 2.403887 3.008740 3.031445 4.187041 18 H 2.127666 1.099350 2.132644 2.797753 4.285087 19 H 1.085976 2.205401 3.528824 4.796544 6.020417 20 H 2.134926 3.475561 3.974963 5.462032 6.249704 21 H 3.379993 3.904465 3.383891 4.633648 4.838628 22 O 5.002148 4.835230 3.614199 4.174656 3.625385 23 H 6.243863 5.447924 3.950612 3.509139 2.197709 24 H 5.597797 4.754956 3.320113 2.837516 2.175732 11 12 13 14 15 11 H 0.000000 12 H 1.756781 0.000000 13 H 2.492166 2.535117 0.000000 14 H 3.073898 2.457564 1.743813 0.000000 15 N 4.187824 5.044169 2.740712 3.830211 0.000000 16 O 4.858077 5.977436 3.844733 4.942890 1.213065 17 O 4.078611 4.680652 2.235145 3.641265 1.211268 18 H 4.675852 4.934881 2.786590 2.836444 2.125601 19 H 6.127172 6.907411 4.877819 5.104275 2.780530 20 H 6.353141 7.282245 5.970470 5.801208 4.471185 21 H 4.966718 5.880221 5.461426 5.035741 5.028695 22 O 3.785619 4.508495 5.150711 4.593461 5.805861 23 H 2.507740 2.556559 4.364922 3.866354 6.119990 24 H 3.080447 2.486666 3.850701 2.707388 5.747653 16 17 18 19 20 16 O 0.000000 17 O 2.185367 0.000000 18 H 3.081411 2.514949 0.000000 19 H 2.676206 3.840814 2.533142 0.000000 20 H 4.258780 5.619753 4.137405 2.489472 0.000000 21 H 5.108671 5.970503 4.714392 4.299995 2.507409 22 O 6.153159 6.400024 5.575220 6.065184 4.797600 23 H 6.773874 6.229999 5.965388 7.310225 6.788331 24 H 6.591908 5.841074 5.007279 6.635134 6.294101 21 22 23 24 21 H 0.000000 22 O 2.372889 0.000000 23 H 4.688879 2.581713 0.000000 24 H 4.483094 2.922427 1.761625 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 -2.828400 -1.036133 -0.059791 2 6 0 -2.374058 0.376057 0.229975 3 6 0 -0.918067 0.699146 -0.082406 4 6 0 -0.521212 2.046694 -0.004011 5 6 0 0.795284 2.490479 -0.292408 6 6 0 1.749995 1.566681 -0.585987 7 6 0 1.420367 0.121996 -0.680887 8 6 0 -0.006791 -0.283512 -0.442581 9 6 0 -0.439144 -1.696616 -0.644779 10 6 0 -1.701967 -2.057810 0.155874 11 1 0 -1.447396 -2.115824 1.220833 12 1 0 -2.037468 -3.054830 -0.141651 13 1 0 0.388820 -2.384478 -0.442605 14 1 0 -0.637191 -1.804925 -1.728025 15 7 0 2.384260 -0.675190 0.337173 16 8 0 2.922396 0.006552 1.184029 17 8 0 2.480779 -1.868263 0.151618 18 1 0 1.749954 -0.274853 -1.651687 19 1 0 2.784860 1.853312 -0.747976 20 1 0 1.033092 3.547674 -0.240120 21 1 0 -1.287034 2.761015 0.294000 22 8 0 -3.081086 1.254904 0.672957 23 1 0 -3.704877 -1.247693 0.558345 24 1 0 -3.165342 -1.060513 -1.108144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1056739 0.5911097 0.4242097 ********************************************************************** 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 -- -19.37596 -19.37287 -19.30402 -14.76259 -10.45544 Alpha occ. eigenvalues -- -10.45187 -10.44210 -10.43979 -10.43208 -10.40509 Alpha occ. eigenvalues -- -10.40493 -10.37335 -10.34876 -10.34315 -1.41761 Alpha occ. eigenvalues -- -1.25297 -1.20573 -1.08662 -1.00761 -0.99420 Alpha occ. eigenvalues -- -0.94275 -0.90069 -0.86781 -0.81163 -0.80517 Alpha occ. eigenvalues -- -0.77968 -0.73314 -0.72813 -0.71246 -0.69465 Alpha occ. eigenvalues -- -0.69084 -0.67427 -0.65536 -0.63514 -0.62552 Alpha occ. eigenvalues -- -0.60063 -0.59295 -0.58705 -0.57694 -0.57274 Alpha occ. eigenvalues -- -0.56436 -0.53220 -0.51740 -0.50625 -0.49640 Alpha occ. eigenvalues -- -0.49284 -0.48124 -0.47542 -0.45780 -0.41111 Alpha virt. eigenvalues -- -0.32839 -0.24524 -0.22670 -0.17100 -0.10752 Alpha virt. eigenvalues -- -0.08383 -0.05469 -0.04379 -0.03116 -0.02303 Alpha virt. eigenvalues -- -0.00883 -0.00253 0.00489 0.01582 0.02767 Alpha virt. eigenvalues -- 0.03295 0.03886 0.04766 0.06228 0.07984 Alpha virt. eigenvalues -- 0.08576 0.09197 0.11883 0.13731 0.15464 Alpha virt. eigenvalues -- 0.18118 0.20159 0.22210 0.28610 0.30130 Alpha virt. eigenvalues -- 0.30984 0.31296 0.33152 0.34223 0.36133 Alpha virt. eigenvalues -- 0.37525 0.37851 0.38813 0.40170 0.40403 Alpha virt. eigenvalues -- 0.41203 0.43401 0.44320 0.45529 0.45932 Alpha virt. eigenvalues -- 0.47563 0.50544 0.53004 0.53144 0.54739 Alpha virt. eigenvalues -- 0.55786 0.57792 0.59347 0.60968 0.61887 Alpha virt. eigenvalues -- 0.63612 0.64745 0.65056 0.66512 0.67049 Alpha virt. eigenvalues -- 0.67959 0.69524 0.70420 0.70900 0.73459 Alpha virt. eigenvalues -- 0.74005 0.74098 0.75517 0.77343 0.79082 Alpha virt. eigenvalues -- 0.79537 0.80526 0.82965 0.83487 0.85704 Alpha virt. eigenvalues -- 0.88112 0.88413 0.89770 0.91670 0.93840 Alpha virt. eigenvalues -- 0.95450 0.97765 0.98811 1.01437 1.06190 Alpha virt. eigenvalues -- 1.09175 1.10126 1.14372 1.16507 1.17868 Alpha virt. eigenvalues -- 1.20744 1.22164 1.24758 1.25543 1.26692 Alpha virt. eigenvalues -- 1.27833 1.29883 1.35751 1.38199 1.42392 Alpha virt. eigenvalues -- 1.44008 1.48922 1.50230 1.51089 1.53314 Alpha virt. eigenvalues -- 1.54420 1.56234 1.59052 1.59269 1.61118 Alpha virt. eigenvalues -- 1.63163 1.64320 1.65811 1.67807 1.70190 Alpha virt. eigenvalues -- 1.71423 1.71522 1.71868 1.74544 1.75135 Alpha virt. eigenvalues -- 1.77512 1.78944 1.80828 1.82046 1.83718 Alpha virt. eigenvalues -- 1.85629 1.89496 1.91799 1.92160 1.94070 Alpha virt. eigenvalues -- 1.97757 1.99300 2.00174 2.03894 2.05323 Alpha virt. eigenvalues -- 2.06477 2.09181 2.13315 2.16418 2.19957 Alpha virt. eigenvalues -- 2.21850 2.23242 2.25166 2.26545 2.32363 Alpha virt. eigenvalues -- 2.35122 2.35668 2.40457 2.40979 2.44894 Alpha virt. eigenvalues -- 2.46979 2.48691 2.52171 2.53130 2.53504 Alpha virt. eigenvalues -- 2.55533 2.60337 2.64788 2.69340 2.70540 Alpha virt. eigenvalues -- 2.74936 2.79757 2.85073 2.88968 2.97565 Alpha virt. eigenvalues -- 3.12283 3.48448 3.66175 3.74239 3.80754 Alpha virt. eigenvalues -- 3.87855 3.97064 3.99247 4.04929 4.14412 Alpha virt. eigenvalues -- 4.21391 4.26507 4.34868 4.41724 4.55628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299403 0.342538 -0.119757 0.009734 -0.000077 -0.000006 2 C 0.342538 4.545903 0.243842 -0.037015 0.005800 -0.000388 3 C -0.119757 0.243842 5.152449 0.422816 -0.034469 -0.029106 4 C 0.009734 -0.037015 0.422816 5.062333 0.417345 -0.011040 5 C -0.000077 0.005800 -0.034469 0.417345 4.880521 0.552044 6 C -0.000006 -0.000388 -0.029106 -0.011040 0.552044 4.946461 7 C -0.000340 0.004302 -0.023052 -0.044991 -0.019190 0.313375 8 C -0.016894 -0.024644 0.501522 -0.050996 -0.022104 -0.035280 9 C -0.037729 -0.020213 -0.042387 0.007464 -0.000194 0.004615 10 C 0.313570 -0.025168 -0.001102 -0.000475 -0.000020 -0.000087 11 H -0.039687 -0.001992 0.000693 -0.000186 -0.000000 -0.000004 12 H -0.025062 0.002670 0.000290 0.000018 0.000000 0.000001 13 H 0.003320 0.000175 0.003592 -0.000143 -0.000010 0.000231 14 H -0.003351 0.000432 -0.004019 -0.000501 0.000047 -0.000077 15 N 0.000002 -0.000003 0.001093 -0.000803 0.000758 -0.030102 16 O -0.000000 -0.000001 -0.000028 0.000109 -0.000822 0.011113 17 O -0.000003 0.000001 0.000200 0.000000 -0.000073 0.004652 18 H -0.000009 -0.000070 0.000009 0.000218 0.000739 -0.029665 19 H -0.000000 0.000004 0.000421 0.003637 -0.023599 0.362784 20 H 0.000001 -0.000040 0.003099 -0.034136 0.372325 -0.034415 21 H 0.000873 -0.006871 -0.040839 0.346246 -0.031602 0.004012 22 O -0.072212 0.575169 -0.093602 0.002803 0.001128 -0.000022 23 H 0.358706 -0.022069 0.005234 -0.000135 0.000001 -0.000000 24 H 0.359933 -0.027677 0.002348 -0.000453 0.000001 0.000000 7 8 9 10 11 12 1 C -0.000340 -0.016894 -0.037729 0.313570 -0.039687 -0.025062 2 C 0.004302 -0.024644 -0.020213 -0.025168 -0.001992 0.002670 3 C -0.023052 0.501522 -0.042387 -0.001102 0.000693 0.000290 4 C -0.044991 -0.050996 0.007464 -0.000475 -0.000186 0.000018 5 C -0.019190 -0.022104 -0.000194 -0.000020 -0.000000 0.000000 6 C 0.313375 -0.035280 0.004615 -0.000087 -0.000004 0.000001 7 C 5.428384 0.315843 -0.063308 0.003867 -0.000006 -0.000133 8 C 0.315843 4.948041 0.357417 -0.032983 -0.003329 0.003907 9 C -0.063308 0.357417 5.207160 0.336915 -0.041083 -0.026856 10 C 0.003867 -0.032983 0.336915 5.058912 0.385851 0.376370 11 H -0.000006 -0.003329 -0.041083 0.385851 0.533001 -0.027410 12 H -0.000133 0.003907 -0.026856 0.376370 -0.027410 0.504400 13 H -0.003785 -0.033389 0.360794 -0.024679 -0.002725 -0.001631 14 H -0.000305 -0.026436 0.348022 -0.028047 0.004526 -0.004730 15 N 0.184622 -0.029963 -0.003048 -0.000000 0.000071 -0.000001 16 O -0.101071 -0.000570 0.000162 0.000008 -0.000005 0.000000 17 O -0.090801 -0.003477 -0.006454 0.000032 0.000048 -0.000003 18 H 0.351444 -0.025767 -0.001427 0.000118 -0.000001 -0.000001 19 H -0.038393 0.002529 -0.000080 0.000001 0.000000 -0.000000 20 H 0.003877 0.000155 0.000005 -0.000000 -0.000000 0.000000 21 H 0.000129 0.005370 -0.000124 -0.000034 -0.000004 0.000000 22 O -0.000078 0.004383 0.000127 0.002091 0.000093 -0.000049 23 H 0.000011 0.000160 0.003574 -0.025328 -0.002715 -0.001923 24 H -0.000004 -0.000399 -0.002377 -0.036718 0.004570 -0.004776 13 14 15 16 17 18 1 C 0.003320 -0.003351 0.000002 -0.000000 -0.000003 -0.000009 2 C 0.000175 0.000432 -0.000003 -0.000001 0.000001 -0.000070 3 C 0.003592 -0.004019 0.001093 -0.000028 0.000200 0.000009 4 C -0.000143 -0.000501 -0.000803 0.000109 0.000000 0.000218 5 C -0.000010 0.000047 0.000758 -0.000822 -0.000073 0.000739 6 C 0.000231 -0.000077 -0.030102 0.011113 0.004652 -0.029665 7 C -0.003785 -0.000305 0.184622 -0.101071 -0.090801 0.351444 8 C -0.033389 -0.026436 -0.029963 -0.000570 -0.003477 -0.025767 9 C 0.360794 0.348022 -0.003048 0.000162 -0.006454 -0.001427 10 C -0.024679 -0.028047 -0.000000 0.000008 0.000032 0.000118 11 H -0.002725 0.004526 0.000071 -0.000005 0.000048 -0.000001 12 H -0.001631 -0.004730 -0.000001 0.000000 -0.000003 -0.000001 13 H 0.464900 -0.022598 -0.002587 0.000155 0.018946 0.000609 14 H -0.022598 0.508713 0.000293 -0.000007 -0.000021 0.000222 15 N -0.002587 0.000293 5.825740 0.315044 0.263447 -0.019900 16 O 0.000155 -0.000007 0.315044 8.145464 -0.084880 0.001565 17 O 0.018946 -0.000021 0.263447 -0.084880 8.181865 -0.000805 18 H 0.000609 0.000222 -0.019900 0.001565 -0.000805 0.442244 19 H -0.000000 0.000002 -0.001369 0.001973 0.000081 -0.001268 20 H -0.000000 -0.000000 -0.000008 -0.000006 0.000001 -0.000116 21 H 0.000002 -0.000000 0.000001 0.000000 -0.000000 0.000011 22 O 0.000002 -0.000002 0.000000 -0.000000 -0.000000 0.000000 23 H -0.000078 -0.000030 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000008 0.003943 0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000001 0.000873 -0.072212 0.358706 0.359933 2 C 0.000004 -0.000040 -0.006871 0.575169 -0.022069 -0.027677 3 C 0.000421 0.003099 -0.040839 -0.093602 0.005234 0.002348 4 C 0.003637 -0.034136 0.346246 0.002803 -0.000135 -0.000453 5 C -0.023599 0.372325 -0.031602 0.001128 0.000001 0.000001 6 C 0.362784 -0.034415 0.004012 -0.000022 -0.000000 0.000000 7 C -0.038393 0.003877 0.000129 -0.000078 0.000011 -0.000004 8 C 0.002529 0.000155 0.005370 0.004383 0.000160 -0.000399 9 C -0.000080 0.000005 -0.000124 0.000127 0.003574 -0.002377 10 C 0.000001 -0.000000 -0.000034 0.002091 -0.025328 -0.036718 11 H 0.000000 -0.000000 -0.000004 0.000093 -0.002715 0.004570 12 H -0.000000 0.000000 0.000000 -0.000049 -0.001923 -0.004776 13 H -0.000000 -0.000000 0.000002 0.000002 -0.000078 -0.000008 14 H 0.000002 -0.000000 -0.000000 -0.000002 -0.000030 0.003943 15 N -0.001369 -0.000008 0.000001 0.000000 0.000000 0.000000 16 O 0.001973 -0.000006 0.000000 -0.000000 -0.000000 -0.000000 17 O 0.000081 0.000001 -0.000000 -0.000000 0.000000 -0.000000 18 H -0.001268 -0.000116 0.000011 0.000000 -0.000000 0.000000 19 H 0.450192 -0.003798 -0.000102 0.000000 0.000000 -0.000000 20 H -0.003798 0.463338 -0.003034 0.000006 -0.000000 -0.000000 21 H -0.000102 -0.003034 0.444495 0.021116 -0.000015 -0.000035 22 O 0.000000 0.000006 0.021116 7.958168 0.001976 -0.000156 23 H 0.000000 -0.000000 -0.000015 0.001976 0.476466 -0.018182 24 H -0.000000 -0.000000 -0.000035 -0.000156 -0.018182 0.515238 Mulliken charges: 1 1 C -0.372955 2 C 0.445316 3 C 0.050752 4 C -0.091849 5 C -0.098551 6 C -0.029098 7 C -0.220397 8 C 0.166906 9 C -0.380974 10 C -0.303092 11 H 0.190295 12 H 0.204920 13 H 0.238908 14 H 0.223924 15 N 0.496712 16 O -0.288204 17 O -0.282755 18 H 0.281849 19 H 0.246985 20 H 0.232746 21 H 0.260405 22 O -0.400941 23 H 0.224348 24 H 0.204751 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056143 2 C 0.445316 3 C 0.050752 4 C 0.168556 5 C 0.134195 6 C 0.217887 7 C 0.061451 8 C 0.166906 9 C 0.081859 10 C 0.092124 15 N 0.496712 16 O -0.288204 17 O -0.282755 22 O -0.400941 Electronic spatial extent (au): = 2567.2092 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9328 Y= 1.6907 Z= -3.8641 Tot= 4.3197 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.6546 YY= -57.8416 ZZ= -74.0134 XY= 13.4263 XZ= -3.7821 YZ= -0.8030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8181 YY= 8.9949 ZZ= -7.1769 XY= 13.4263 XZ= -3.7821 YZ= -0.8030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.1321 YYY= 31.8126 ZZZ= 1.0863 XYY= 3.2231 XXY= -11.4387 XXZ= -23.0904 XZZ= 3.9985 YZZ= -7.5758 YYZ= -3.0992 XYZ= -0.2926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1842.5015 YYYY= -890.0150 ZZZZ= -205.4600 XXXY= 96.0151 XXXZ= -13.1148 YYYX= 33.2091 YYYZ= 3.3220 ZZZX= 0.1947 ZZZY= 8.3681 XXYY= -469.1006 XXZZ= -344.6336 YYZZ= -214.0068 XXYZ= -20.3903 YYXZ= -1.0311 ZZXY= -4.0575 N-N= 8.842963742627D+02 E-N=-3.305311510823D+03 KE= 6.609670667772D+02 B after Tr= 0.008422 0.213183 -0.011414 Rot= 0.999695 -0.022581 -0.003857 -0.009191 Ang= -2.83 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 N,7,B14,8,A13,3,D12,0 O,15,B15,7,A14,8,D13,0 O,15,B16,7,A15,8,D14,0 H,7,B17,8,A16,3,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=1.51151279 B2=1.52377115 B3=1.40695629 B4=1.41890093 B5=1.36053876 B6=1.48484775 B7=1.38771953 B8=1.49153433 B9=1.53596386 B10=1.09649867 B11=1.09322096 B12=1.09524109 B13=1.10651513 B14=1.61277532 B15=1.21306484 B16=1.21126802 B17=1.09934954 B18=1.08597581 B19=1.08487192 B20=1.08882854 B21=1.21181414 B22=1.09318979 B23=1.10143954 A1=116.48834668 A2=117.46304646 A3=123.36316957 A4=118.85290846 A5=121.24125841 A6=120.49393427 A7=121.04490484 A8=111.96875736 A9=109.98834189 A10=110.08151578 A11=112.1514759 A12=109.85428177 A13=109.51965975 A14=115.3420271 A15=115.96311326 A16=109.10905766 A17=121.44389411 A18=121.21516828 A19=120.20027458 A20=118.59790458 A21=108.26477568 A22=107.16349545 D1=171.10608915 D2=-178.80505612 D3=-3.93067334 D4=3.35972767 D5=0.69557534 D6=-174.64221946 D7=32.78946371 D8=67.43543828 D9=-175.2736481 D10=176.17970077 D11=-67.7677007 D12=120.42565662 D13=-112.01145936 D14=68.38831123 D15=-129.25883588 D16=-175.86213793 D17=-178.92606136 D18=176.19874333 D19=-8.16765484 D20=157.15548195 D21=-88.0066374 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\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 4\\1,1\C,-0.0766344215,0.0337687366,-0.0639123199\C,-0 .1333135125,-0.1565426669,1.4345001632\C,1.1939961727,-0.0844267789,2. 1794342602\C,1.1487388353,-0.0661460851,3.5855436381\C,2.3054325878,0. 0238715801,4.4023889268\C,3.5300488607,0.0151979369,3.80967866\C,3.670 1004707,-0.0117776856,2.3316966942\C,2.4100024009,-0.0274639799,1.5132 138764\C,2.4684199684,0.0732995936,0.0262341399\C,1.2261999865,-0.5154 835121,-0.6640201985\H,1.2492199335,-1.6079927362,-0.5734496957\H,1.27 26672554,-0.2878073899,-1.7322600792\H,3.3979604376,-0.3650334637,-0.3 5241041\H,2.5510313852,1.1521782323,-0.2052220331\N,4.5814197856,-1.28 41701234,1.9423911189\O,4.6973779367,-2.1245347517,2.8094939398\O,5.06 34558181,-1.271096835,0.8312473096\H,4.3044372497,0.8225236719,1.99984 20622\H,4.443616257,0.0151083414,4.396822657\H,2.2034958032,0.06096635 04,5.4818239436\H,0.1607311726,-0.123444228,4.0395319224\O,-1.14659160 18,-0.345461045,2.0717370576\H,-0.9638987023,-0.4308030211,-0.50208932 35\H,-0.1556003982,1.1151967424,-0.2574243501\\Version=ES64L-G16RevC.0 1\State=1-A\HF=-667.101167\RMSD=9.886e-09\RMSF=2.309e-05\Dipole=0.4750 134,1.4957929,0.6521322\Quadrupole=-5.2614791,-6.3564154,11.6178945,2. 856914,5.8433244,1.2567537\PG=C01 [X(C10H10N1O3)]\\@ The archive entry for this job was punched. My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 2 hours 46 minutes 50.2 seconds. Elapsed time: 0 days 0 hours 13 minutes 59.9 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 11:00:32 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-13362/572040/Gau-31744.chk" ---------------------------- C10H10O3N(+1) meta-arenium 4 ---------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0766344215,0.0337687366,-0.0639123199 C,0,-0.1333135125,-0.1565426669,1.4345001632 C,0,1.1939961727,-0.0844267789,2.1794342602 C,0,1.1487388353,-0.0661460851,3.5855436381 C,0,2.3054325878,0.0238715801,4.4023889268 C,0,3.5300488607,0.0151979369,3.80967866 C,0,3.6701004707,-0.0117776856,2.3316966942 C,0,2.4100024009,-0.0274639799,1.5132138764 C,0,2.4684199684,0.0732995936,0.0262341399 C,0,1.2261999865,-0.5154835121,-0.6640201985 H,0,1.2492199335,-1.6079927362,-0.5734496957 H,0,1.2726672554,-0.2878073899,-1.7322600792 H,0,3.3979604376,-0.3650334637,-0.35241041 H,0,2.5510313852,1.1521782323,-0.2052220331 N,0,4.5814197856,-1.2841701234,1.9423911189 O,0,4.6973779367,-2.1245347517,2.8094939398 O,0,5.0634558181,-1.271096835,0.8312473096 H,0,4.3044372497,0.8225236719,1.9998420622 H,0,4.443616257,0.0151083414,4.396822657 H,0,2.2034958032,0.0609663504,5.4818239436 H,0,0.1607311726,-0.123444228,4.0395319224 O,0,-1.1465916018,-0.345461045,2.0717370576 H,0,-0.9638987023,-0.4308030211,-0.5020893235 H,0,-0.1556003982,1.1151967424,-0.2574243501 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5115 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.536 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.1014 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5238 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.2118 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.407 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3877 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4189 calculate D2E/DX2 analytically ! ! R10 R(4,21) 1.0888 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3605 calculate D2E/DX2 analytically ! ! R12 R(5,20) 1.0849 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4848 calculate D2E/DX2 analytically ! ! R14 R(6,19) 1.086 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.5027 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.6128 calculate D2E/DX2 analytically ! ! R17 R(7,18) 1.0993 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.4915 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5383 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.0952 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.1065 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.0965 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.0932 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.2131 calculate D2E/DX2 analytically ! ! R25 R(15,17) 1.2113 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 111.9688 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 108.2648 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 107.1635 calculate D2E/DX2 analytically ! ! A4 A(10,1,23) 112.3256 calculate D2E/DX2 analytically ! ! A5 A(10,1,24) 110.076 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 106.7765 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.4883 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 124.9093 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 118.5979 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.463 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.0411 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.4939 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.3632 calculate D2E/DX2 analytically ! ! A14 A(3,4,21) 116.4364 calculate D2E/DX2 analytically ! ! A15 A(5,4,21) 120.2003 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.8529 calculate D2E/DX2 analytically ! ! A17 A(4,5,20) 119.8925 calculate D2E/DX2 analytically ! ! A18 A(6,5,20) 121.2152 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.2413 calculate D2E/DX2 analytically ! ! A20 A(5,6,19) 121.4439 calculate D2E/DX2 analytically ! ! A21 A(7,6,19) 117.3105 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 117.5979 calculate D2E/DX2 analytically ! ! A23 A(6,7,15) 107.9329 calculate D2E/DX2 analytically ! ! A24 A(6,7,18) 109.9442 calculate D2E/DX2 analytically ! ! A25 A(8,7,15) 109.5197 calculate D2E/DX2 analytically ! ! A26 A(8,7,18) 109.1091 calculate D2E/DX2 analytically ! ! A27 A(15,7,18) 101.5265 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 118.2777 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 121.0449 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 120.6288 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 112.9463 calculate D2E/DX2 analytically ! ! A32 A(8,9,13) 110.5403 calculate D2E/DX2 analytically ! ! A33 A(8,9,14) 106.101 calculate D2E/DX2 analytically ! ! A34 A(10,9,13) 112.1515 calculate D2E/DX2 analytically ! ! A35 A(10,9,14) 109.8543 calculate D2E/DX2 analytically ! ! A36 A(13,9,14) 104.7464 calculate D2E/DX2 analytically ! ! A37 A(1,10,9) 111.8877 calculate D2E/DX2 analytically ! ! A38 A(1,10,11) 109.9883 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 110.0815 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 109.108 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 108.9312 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 106.6978 calculate D2E/DX2 analytically ! ! A43 A(7,15,16) 115.342 calculate D2E/DX2 analytically ! ! A44 A(7,15,17) 115.9631 calculate D2E/DX2 analytically ! ! A45 A(16,15,17) 128.6934 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 32.7895 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,22) -147.9881 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 157.1555 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,22) -23.6221 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) -88.0066 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,22) 91.2158 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -53.9991 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 67.4354 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,12) -175.2736 calculate D2E/DX2 analytically ! ! D10 D(23,1,10,9) -176.0712 calculate D2E/DX2 analytically ! ! D11 D(23,1,10,11) -54.6367 calculate D2E/DX2 analytically ! ! D12 D(23,1,10,12) 62.6542 calculate D2E/DX2 analytically ! ! D13 D(24,1,10,9) 65.0933 calculate D2E/DX2 analytically ! ! D14 D(24,1,10,11) -173.4722 calculate D2E/DX2 analytically ! ! D15 D(24,1,10,12) -56.1813 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 171.1061 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -8.3863 calculate D2E/DX2 analytically ! ! D18 D(22,2,3,4) -8.1677 calculate D2E/DX2 analytically ! ! D19 D(22,2,3,8) 172.34 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -178.8051 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,21) 1.07 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.6956 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,21) -179.4293 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -177.6848 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 4.8351 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 2.838 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) -174.6422 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -3.9307 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,20) 178.3242 calculate D2E/DX2 analytically ! ! D30 D(21,4,5,6) 176.1987 calculate D2E/DX2 analytically ! ! D31 D(21,4,5,20) -1.5464 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 3.3597 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,19) -175.8621 calculate D2E/DX2 analytically ! ! D34 D(20,5,6,7) -178.9261 calculate D2E/DX2 analytically ! ! D35 D(20,5,6,19) 1.8521 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 0.0734 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,15) -124.3602 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,18) 125.7107 calculate D2E/DX2 analytically ! ! D39 D(19,6,7,8) 179.3263 calculate D2E/DX2 analytically ! ! D40 D(19,6,7,15) 54.8926 calculate D2E/DX2 analytically ! ! D41 D(19,6,7,18) -55.0365 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,3) -3.2116 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,9) 174.2795 calculate D2E/DX2 analytically ! ! D44 D(15,7,8,3) 120.4257 calculate D2E/DX2 analytically ! ! D45 D(15,7,8,9) -62.0833 calculate D2E/DX2 analytically ! ! D46 D(18,7,8,3) -129.2588 calculate D2E/DX2 analytically ! ! D47 D(18,7,8,9) 48.2322 calculate D2E/DX2 analytically ! ! D48 D(6,7,15,16) 17.1373 calculate D2E/DX2 analytically ! ! D49 D(6,7,15,17) -162.4629 calculate D2E/DX2 analytically ! ! D50 D(8,7,15,16) -112.0115 calculate D2E/DX2 analytically ! ! D51 D(8,7,15,17) 68.3883 calculate D2E/DX2 analytically ! ! D52 D(18,7,15,16) 132.7256 calculate D2E/DX2 analytically ! ! D53 D(18,7,15,17) -46.8747 calculate D2E/DX2 analytically ! ! D54 D(3,8,9,10) -26.0245 calculate D2E/DX2 analytically ! ! D55 D(3,8,9,13) -152.6003 calculate D2E/DX2 analytically ! ! D56 D(3,8,9,14) 94.3784 calculate D2E/DX2 analytically ! ! D57 D(7,8,9,10) 156.5545 calculate D2E/DX2 analytically ! ! D58 D(7,8,9,13) 29.9787 calculate D2E/DX2 analytically ! ! D59 D(7,8,9,14) -83.0426 calculate D2E/DX2 analytically ! ! D60 D(8,9,10,1) 50.4661 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,11) -71.4748 calculate D2E/DX2 analytically ! ! D62 D(8,9,10,12) 172.4028 calculate D2E/DX2 analytically ! ! D63 D(13,9,10,1) 176.1797 calculate D2E/DX2 analytically ! ! D64 D(13,9,10,11) 54.2388 calculate D2E/DX2 analytically ! ! D65 D(13,9,10,12) -61.8835 calculate D2E/DX2 analytically ! ! D66 D(14,9,10,1) -67.7677 calculate D2E/DX2 analytically ! ! D67 D(14,9,10,11) 170.2914 calculate D2E/DX2 analytically ! ! D68 D(14,9,10,12) 54.1691 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 -0.076634 0.033769 -0.063912 2 6 0 -0.133314 -0.156543 1.434500 3 6 0 1.193996 -0.084427 2.179434 4 6 0 1.148739 -0.066146 3.585544 5 6 0 2.305433 0.023872 4.402389 6 6 0 3.530049 0.015198 3.809679 7 6 0 3.670100 -0.011778 2.331697 8 6 0 2.410002 -0.027464 1.513214 9 6 0 2.468420 0.073300 0.026234 10 6 0 1.226200 -0.515484 -0.664020 11 1 0 1.249220 -1.607993 -0.573450 12 1 0 1.272667 -0.287807 -1.732260 13 1 0 3.397960 -0.365033 -0.352410 14 1 0 2.551031 1.152178 -0.205222 15 7 0 4.581420 -1.284170 1.942391 16 8 0 4.697378 -2.124535 2.809494 17 8 0 5.063456 -1.271097 0.831247 18 1 0 4.304437 0.822524 1.999842 19 1 0 4.443616 0.015108 4.396823 20 1 0 2.203496 0.060966 5.481824 21 1 0 0.160731 -0.123444 4.039532 22 8 0 -1.146592 -0.345461 2.071737 23 1 0 -0.963899 -0.430803 -0.502089 24 1 0 -0.155600 1.115197 -0.257424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511513 0.000000 3 C 2.580906 1.523771 0.000000 4 C 3.850981 2.505757 1.406956 0.000000 5 C 5.061836 3.845568 2.487679 1.418901 0.000000 6 C 5.292751 4.369347 2.850397 2.393218 1.360539 7 C 4.447363 3.910483 2.481845 2.816443 2.480193 8 C 2.945240 2.547806 1.387720 2.426280 2.891523 9 C 2.546957 2.967332 2.507051 3.798643 4.379468 10 C 1.535964 2.526045 2.876122 4.273956 5.208085 11 H 2.170921 2.837247 3.146851 4.436735 5.342054 12 H 2.169657 3.467331 3.917768 5.323864 6.228777 13 H 3.509285 3.963132 3.368447 4.544867 4.894178 14 H 2.859272 3.406926 3.009539 4.221450 4.750102 15 N 5.240199 4.874239 3.601418 3.995852 3.597594 16 O 5.975444 5.394366 4.102767 4.175171 3.588087 17 O 5.378151 5.349071 4.265971 4.935895 4.694325 18 H 4.906629 4.579499 3.244943 3.641787 3.225848 19 H 6.350683 5.454641 3.935321 3.394259 2.138209 20 H 5.996243 4.678549 3.456300 2.173603 1.084872 21 H 4.113309 2.621783 2.128173 1.088829 2.180163 22 O 2.418599 1.211814 2.357560 2.763724 4.181485 23 H 1.093190 2.124963 3.459343 4.615729 5.911782 24 H 1.101440 2.116702 3.032950 4.226733 5.381592 6 7 8 9 10 6 C 0.000000 7 C 1.484848 0.000000 8 C 2.555401 1.502667 0.000000 9 C 3.929998 2.601237 1.491534 0.000000 10 C 5.059973 3.898806 2.525846 1.538255 0.000000 11 H 5.200841 4.104685 2.863503 2.161669 1.096499 12 H 5.991717 4.726481 3.448827 2.156971 1.093221 13 H 4.181508 2.720897 2.137889 1.095241 2.199154 14 H 4.286097 3.007169 2.089131 1.106515 2.178708 15 N 2.506093 1.612775 2.545301 3.158979 4.317610 16 O 2.634669 2.397359 3.363054 4.188707 5.167535 17 O 3.588446 2.403887 3.008740 3.031445 4.187041 18 H 2.127666 1.099350 2.132644 2.797753 4.285087 19 H 1.085976 2.205401 3.528824 4.796544 6.020417 20 H 2.134926 3.475561 3.974963 5.462032 6.249704 21 H 3.379993 3.904465 3.383891 4.633648 4.838628 22 O 5.002148 4.835230 3.614199 4.174656 3.625385 23 H 6.243863 5.447924 3.950612 3.509139 2.197709 24 H 5.597797 4.754956 3.320113 2.837516 2.175732 11 12 13 14 15 11 H 0.000000 12 H 1.756781 0.000000 13 H 2.492166 2.535117 0.000000 14 H 3.073898 2.457564 1.743813 0.000000 15 N 4.187824 5.044169 2.740712 3.830211 0.000000 16 O 4.858077 5.977436 3.844733 4.942890 1.213065 17 O 4.078611 4.680652 2.235145 3.641265 1.211268 18 H 4.675852 4.934881 2.786590 2.836444 2.125601 19 H 6.127172 6.907411 4.877819 5.104275 2.780530 20 H 6.353141 7.282245 5.970470 5.801208 4.471185 21 H 4.966718 5.880221 5.461426 5.035741 5.028695 22 O 3.785619 4.508495 5.150711 4.593461 5.805861 23 H 2.507740 2.556559 4.364922 3.866354 6.119990 24 H 3.080447 2.486666 3.850701 2.707388 5.747653 16 17 18 19 20 16 O 0.000000 17 O 2.185367 0.000000 18 H 3.081411 2.514949 0.000000 19 H 2.676206 3.840814 2.533142 0.000000 20 H 4.258780 5.619753 4.137405 2.489472 0.000000 21 H 5.108671 5.970503 4.714392 4.299995 2.507409 22 O 6.153159 6.400024 5.575220 6.065184 4.797600 23 H 6.773874 6.229999 5.965388 7.310225 6.788331 24 H 6.591908 5.841074 5.007279 6.635134 6.294101 21 22 23 24 21 H 0.000000 22 O 2.372889 0.000000 23 H 4.688879 2.581713 0.000000 24 H 4.483094 2.922427 1.761625 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 -2.828400 -1.036133 -0.059791 2 6 0 -2.374058 0.376057 0.229975 3 6 0 -0.918067 0.699146 -0.082406 4 6 0 -0.521212 2.046694 -0.004011 5 6 0 0.795284 2.490479 -0.292408 6 6 0 1.749995 1.566681 -0.585987 7 6 0 1.420367 0.121996 -0.680887 8 6 0 -0.006791 -0.283512 -0.442581 9 6 0 -0.439144 -1.696616 -0.644779 10 6 0 -1.701967 -2.057810 0.155874 11 1 0 -1.447396 -2.115824 1.220833 12 1 0 -2.037468 -3.054830 -0.141651 13 1 0 0.388820 -2.384478 -0.442605 14 1 0 -0.637191 -1.804925 -1.728025 15 7 0 2.384260 -0.675190 0.337173 16 8 0 2.922396 0.006552 1.184029 17 8 0 2.480779 -1.868263 0.151618 18 1 0 1.749954 -0.274853 -1.651687 19 1 0 2.784860 1.853312 -0.747976 20 1 0 1.033092 3.547674 -0.240120 21 1 0 -1.287034 2.761015 0.294000 22 8 0 -3.081086 1.254904 0.672957 23 1 0 -3.704877 -1.247693 0.558345 24 1 0 -3.165342 -1.060513 -1.108144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1056739 0.5911097 0.4242097 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 884.2963742627 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= 5.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572040/Gau-31744.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) = -667.101166959 A.U. after 1 cycles NFock= 1 Conv=0.53D-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 0.82726075D-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=365566150. 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= 2.48D+02 8.73D+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= 9.97D+01 3.03D+00. 72 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 8.30D-01 1.32D-01. 72 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 2.88D-03 4.77D-03. 72 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 4.58D-06 2.91D-04. 64 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 5.32D-09 6.48D-06. 11 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 3.92D-12 1.81D-07. 3 vectors produced by pass 7 Test12= 1.20D-14 1.33D-09 XBig12= 3.06D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 438 with 75 vectors. Isotropic polarizability for W= 0.000000 121.38 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 -- -19.37596 -19.37287 -19.30402 -14.76259 -10.45544 Alpha occ. eigenvalues -- -10.45187 -10.44210 -10.43979 -10.43208 -10.40509 Alpha occ. eigenvalues -- -10.40493 -10.37335 -10.34876 -10.34315 -1.41761 Alpha occ. eigenvalues -- -1.25297 -1.20573 -1.08662 -1.00761 -0.99420 Alpha occ. eigenvalues -- -0.94275 -0.90069 -0.86781 -0.81163 -0.80517 Alpha occ. eigenvalues -- -0.77968 -0.73314 -0.72813 -0.71246 -0.69465 Alpha occ. eigenvalues -- -0.69084 -0.67427 -0.65536 -0.63514 -0.62552 Alpha occ. eigenvalues -- -0.60063 -0.59295 -0.58705 -0.57694 -0.57274 Alpha occ. eigenvalues -- -0.56436 -0.53220 -0.51740 -0.50625 -0.49640 Alpha occ. eigenvalues -- -0.49284 -0.48124 -0.47542 -0.45780 -0.41111 Alpha virt. eigenvalues -- -0.32839 -0.24524 -0.22670 -0.17100 -0.10752 Alpha virt. eigenvalues -- -0.08383 -0.05469 -0.04379 -0.03116 -0.02303 Alpha virt. eigenvalues -- -0.00883 -0.00253 0.00489 0.01582 0.02767 Alpha virt. eigenvalues -- 0.03295 0.03886 0.04766 0.06228 0.07984 Alpha virt. eigenvalues -- 0.08576 0.09197 0.11883 0.13731 0.15464 Alpha virt. eigenvalues -- 0.18118 0.20159 0.22210 0.28610 0.30130 Alpha virt. eigenvalues -- 0.30984 0.31296 0.33152 0.34223 0.36133 Alpha virt. eigenvalues -- 0.37525 0.37851 0.38813 0.40170 0.40403 Alpha virt. eigenvalues -- 0.41203 0.43401 0.44320 0.45529 0.45932 Alpha virt. eigenvalues -- 0.47563 0.50544 0.53004 0.53144 0.54739 Alpha virt. eigenvalues -- 0.55786 0.57792 0.59347 0.60968 0.61887 Alpha virt. eigenvalues -- 0.63612 0.64745 0.65056 0.66512 0.67049 Alpha virt. eigenvalues -- 0.67959 0.69524 0.70420 0.70900 0.73459 Alpha virt. eigenvalues -- 0.74005 0.74098 0.75517 0.77343 0.79082 Alpha virt. eigenvalues -- 0.79537 0.80526 0.82965 0.83487 0.85704 Alpha virt. eigenvalues -- 0.88112 0.88413 0.89770 0.91670 0.93840 Alpha virt. eigenvalues -- 0.95450 0.97765 0.98811 1.01437 1.06190 Alpha virt. eigenvalues -- 1.09175 1.10126 1.14372 1.16507 1.17868 Alpha virt. eigenvalues -- 1.20744 1.22164 1.24758 1.25543 1.26692 Alpha virt. eigenvalues -- 1.27833 1.29883 1.35751 1.38199 1.42392 Alpha virt. eigenvalues -- 1.44008 1.48922 1.50230 1.51089 1.53314 Alpha virt. eigenvalues -- 1.54420 1.56234 1.59052 1.59269 1.61118 Alpha virt. eigenvalues -- 1.63163 1.64320 1.65811 1.67807 1.70190 Alpha virt. eigenvalues -- 1.71423 1.71522 1.71868 1.74544 1.75135 Alpha virt. eigenvalues -- 1.77512 1.78944 1.80828 1.82046 1.83718 Alpha virt. eigenvalues -- 1.85629 1.89496 1.91799 1.92160 1.94070 Alpha virt. eigenvalues -- 1.97757 1.99300 2.00174 2.03894 2.05323 Alpha virt. eigenvalues -- 2.06477 2.09181 2.13315 2.16418 2.19957 Alpha virt. eigenvalues -- 2.21850 2.23242 2.25166 2.26545 2.32363 Alpha virt. eigenvalues -- 2.35122 2.35668 2.40457 2.40979 2.44894 Alpha virt. eigenvalues -- 2.46979 2.48691 2.52171 2.53130 2.53504 Alpha virt. eigenvalues -- 2.55533 2.60337 2.64788 2.69340 2.70540 Alpha virt. eigenvalues -- 2.74936 2.79757 2.85073 2.88968 2.97565 Alpha virt. eigenvalues -- 3.12283 3.48448 3.66175 3.74239 3.80754 Alpha virt. eigenvalues -- 3.87855 3.97064 3.99247 4.04929 4.14412 Alpha virt. eigenvalues -- 4.21391 4.26507 4.34868 4.41724 4.55628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299404 0.342538 -0.119757 0.009734 -0.000077 -0.000006 2 C 0.342538 4.545904 0.243842 -0.037015 0.005800 -0.000388 3 C -0.119757 0.243842 5.152449 0.422816 -0.034469 -0.029106 4 C 0.009734 -0.037015 0.422816 5.062333 0.417345 -0.011040 5 C -0.000077 0.005800 -0.034469 0.417345 4.880522 0.552044 6 C -0.000006 -0.000388 -0.029106 -0.011040 0.552044 4.946459 7 C -0.000340 0.004302 -0.023052 -0.044991 -0.019190 0.313375 8 C -0.016894 -0.024644 0.501522 -0.050996 -0.022104 -0.035280 9 C -0.037729 -0.020213 -0.042387 0.007464 -0.000194 0.004615 10 C 0.313570 -0.025168 -0.001102 -0.000475 -0.000020 -0.000087 11 H -0.039687 -0.001992 0.000693 -0.000186 -0.000000 -0.000004 12 H -0.025062 0.002670 0.000290 0.000018 0.000000 0.000001 13 H 0.003320 0.000175 0.003592 -0.000143 -0.000010 0.000231 14 H -0.003351 0.000432 -0.004019 -0.000501 0.000047 -0.000077 15 N 0.000002 -0.000003 0.001093 -0.000803 0.000758 -0.030102 16 O -0.000000 -0.000001 -0.000028 0.000109 -0.000822 0.011113 17 O -0.000003 0.000001 0.000200 0.000000 -0.000073 0.004652 18 H -0.000009 -0.000070 0.000009 0.000218 0.000739 -0.029665 19 H -0.000000 0.000004 0.000421 0.003637 -0.023599 0.362784 20 H 0.000001 -0.000040 0.003099 -0.034136 0.372325 -0.034415 21 H 0.000873 -0.006871 -0.040839 0.346246 -0.031602 0.004012 22 O -0.072212 0.575169 -0.093602 0.002803 0.001128 -0.000022 23 H 0.358706 -0.022069 0.005234 -0.000135 0.000001 -0.000000 24 H 0.359933 -0.027677 0.002348 -0.000453 0.000001 0.000000 7 8 9 10 11 12 1 C -0.000340 -0.016894 -0.037729 0.313570 -0.039687 -0.025062 2 C 0.004302 -0.024644 -0.020213 -0.025168 -0.001992 0.002670 3 C -0.023052 0.501522 -0.042387 -0.001102 0.000693 0.000290 4 C -0.044991 -0.050996 0.007464 -0.000475 -0.000186 0.000018 5 C -0.019190 -0.022104 -0.000194 -0.000020 -0.000000 0.000000 6 C 0.313375 -0.035280 0.004615 -0.000087 -0.000004 0.000001 7 C 5.428385 0.315843 -0.063308 0.003867 -0.000006 -0.000133 8 C 0.315843 4.948041 0.357417 -0.032983 -0.003329 0.003907 9 C -0.063308 0.357417 5.207160 0.336915 -0.041083 -0.026856 10 C 0.003867 -0.032983 0.336915 5.058912 0.385851 0.376370 11 H -0.000006 -0.003329 -0.041083 0.385851 0.533001 -0.027410 12 H -0.000133 0.003907 -0.026856 0.376370 -0.027410 0.504399 13 H -0.003785 -0.033389 0.360794 -0.024679 -0.002725 -0.001631 14 H -0.000305 -0.026436 0.348022 -0.028047 0.004526 -0.004730 15 N 0.184622 -0.029963 -0.003048 -0.000000 0.000071 -0.000001 16 O -0.101071 -0.000570 0.000162 0.000008 -0.000005 0.000000 17 O -0.090801 -0.003477 -0.006454 0.000032 0.000048 -0.000003 18 H 0.351444 -0.025767 -0.001427 0.000118 -0.000001 -0.000001 19 H -0.038393 0.002529 -0.000080 0.000001 0.000000 -0.000000 20 H 0.003877 0.000155 0.000005 -0.000000 -0.000000 0.000000 21 H 0.000129 0.005370 -0.000124 -0.000034 -0.000004 0.000000 22 O -0.000078 0.004383 0.000127 0.002091 0.000093 -0.000049 23 H 0.000011 0.000160 0.003574 -0.025328 -0.002715 -0.001923 24 H -0.000004 -0.000399 -0.002377 -0.036718 0.004570 -0.004776 13 14 15 16 17 18 1 C 0.003320 -0.003351 0.000002 -0.000000 -0.000003 -0.000009 2 C 0.000175 0.000432 -0.000003 -0.000001 0.000001 -0.000070 3 C 0.003592 -0.004019 0.001093 -0.000028 0.000200 0.000009 4 C -0.000143 -0.000501 -0.000803 0.000109 0.000000 0.000218 5 C -0.000010 0.000047 0.000758 -0.000822 -0.000073 0.000739 6 C 0.000231 -0.000077 -0.030102 0.011113 0.004652 -0.029665 7 C -0.003785 -0.000305 0.184622 -0.101071 -0.090801 0.351444 8 C -0.033389 -0.026436 -0.029963 -0.000570 -0.003477 -0.025767 9 C 0.360794 0.348022 -0.003048 0.000162 -0.006454 -0.001427 10 C -0.024679 -0.028047 -0.000000 0.000008 0.000032 0.000118 11 H -0.002725 0.004526 0.000071 -0.000005 0.000048 -0.000001 12 H -0.001631 -0.004730 -0.000001 0.000000 -0.000003 -0.000001 13 H 0.464900 -0.022598 -0.002587 0.000155 0.018946 0.000609 14 H -0.022598 0.508713 0.000293 -0.000007 -0.000021 0.000222 15 N -0.002587 0.000293 5.825740 0.315045 0.263447 -0.019900 16 O 0.000155 -0.000007 0.315045 8.145464 -0.084880 0.001565 17 O 0.018946 -0.000021 0.263447 -0.084880 8.181866 -0.000805 18 H 0.000609 0.000222 -0.019900 0.001565 -0.000805 0.442244 19 H -0.000000 0.000002 -0.001369 0.001973 0.000081 -0.001268 20 H -0.000000 -0.000000 -0.000008 -0.000006 0.000001 -0.000116 21 H 0.000002 -0.000000 0.000001 0.000000 -0.000000 0.000011 22 O 0.000002 -0.000002 0.000000 -0.000000 -0.000000 0.000000 23 H -0.000078 -0.000030 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000008 0.003943 0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000001 0.000873 -0.072212 0.358706 0.359933 2 C 0.000004 -0.000040 -0.006871 0.575169 -0.022069 -0.027677 3 C 0.000421 0.003099 -0.040839 -0.093602 0.005234 0.002348 4 C 0.003637 -0.034136 0.346246 0.002803 -0.000135 -0.000453 5 C -0.023599 0.372325 -0.031602 0.001128 0.000001 0.000001 6 C 0.362784 -0.034415 0.004012 -0.000022 -0.000000 0.000000 7 C -0.038393 0.003877 0.000129 -0.000078 0.000011 -0.000004 8 C 0.002529 0.000155 0.005370 0.004383 0.000160 -0.000399 9 C -0.000080 0.000005 -0.000124 0.000127 0.003574 -0.002377 10 C 0.000001 -0.000000 -0.000034 0.002091 -0.025328 -0.036718 11 H 0.000000 -0.000000 -0.000004 0.000093 -0.002715 0.004570 12 H -0.000000 0.000000 0.000000 -0.000049 -0.001923 -0.004776 13 H -0.000000 -0.000000 0.000002 0.000002 -0.000078 -0.000008 14 H 0.000002 -0.000000 -0.000000 -0.000002 -0.000030 0.003943 15 N -0.001369 -0.000008 0.000001 0.000000 0.000000 0.000000 16 O 0.001973 -0.000006 0.000000 -0.000000 -0.000000 -0.000000 17 O 0.000081 0.000001 -0.000000 -0.000000 0.000000 -0.000000 18 H -0.001268 -0.000116 0.000011 0.000000 -0.000000 0.000000 19 H 0.450192 -0.003798 -0.000102 0.000000 0.000000 -0.000000 20 H -0.003798 0.463338 -0.003034 0.000006 -0.000000 -0.000000 21 H -0.000102 -0.003034 0.444495 0.021116 -0.000015 -0.000035 22 O 0.000000 0.000006 0.021116 7.958167 0.001976 -0.000156 23 H 0.000000 -0.000000 -0.000015 0.001976 0.476466 -0.018182 24 H -0.000000 -0.000000 -0.000035 -0.000156 -0.018182 0.515238 Mulliken charges: 1 1 C -0.372956 2 C 0.445315 3 C 0.050752 4 C -0.091849 5 C -0.098552 6 C -0.029097 7 C -0.220398 8 C 0.166905 9 C -0.380974 10 C -0.303092 11 H 0.190295 12 H 0.204920 13 H 0.238908 14 H 0.223924 15 N 0.496712 16 O -0.288203 17 O -0.282756 18 H 0.281849 19 H 0.246985 20 H 0.232746 21 H 0.260405 22 O -0.400940 23 H 0.224348 24 H 0.204751 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056143 2 C 0.445315 3 C 0.050752 4 C 0.168556 5 C 0.134194 6 C 0.217888 7 C 0.061451 8 C 0.166905 9 C 0.081859 10 C 0.092124 15 N 0.496712 16 O -0.288203 17 O -0.282756 22 O -0.400940 APT charges: 1 1 C -0.061051 2 C 0.817670 3 C -0.547015 4 C 0.556429 5 C -0.243532 6 C 0.112408 7 C -0.339894 8 C 0.433405 9 C -0.167174 10 C 0.124321 11 H -0.003983 12 H 0.015386 13 H 0.077178 14 H 0.051552 15 N 1.296830 16 O -0.533643 17 O -0.574784 18 H 0.173816 19 H 0.103437 20 H 0.101792 21 H 0.133790 22 O -0.599202 23 H 0.039503 24 H 0.032759 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011211 2 C 0.817670 3 C -0.547015 4 C 0.690220 5 C -0.141739 6 C 0.215845 7 C -0.166077 8 C 0.433405 9 C -0.038444 10 C 0.135723 15 N 1.296830 16 O -0.533643 17 O -0.574784 22 O -0.599202 Electronic spatial extent (au): = 2567.2092 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9328 Y= 1.6907 Z= -3.8641 Tot= 4.3197 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.6546 YY= -57.8416 ZZ= -74.0134 XY= 13.4263 XZ= -3.7821 YZ= -0.8030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8180 YY= 8.9949 ZZ= -7.1769 XY= 13.4263 XZ= -3.7821 YZ= -0.8030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.1320 YYY= 31.8126 ZZZ= 1.0863 XYY= 3.2231 XXY= -11.4386 XXZ= -23.0904 XZZ= 3.9985 YZZ= -7.5758 YYZ= -3.0992 XYZ= -0.2926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1842.5012 YYYY= -890.0150 ZZZZ= -205.4600 XXXY= 96.0150 XXXZ= -13.1149 YYYX= 33.2091 YYYZ= 3.3221 ZZZX= 0.1948 ZZZY= 8.3681 XXYY= -469.1005 XXZZ= -344.6336 YYZZ= -214.0068 XXYZ= -20.3903 YYXZ= -1.0311 ZZXY= -4.0575 N-N= 8.842963742627D+02 E-N=-3.305311509419D+03 KE= 6.609670646058D+02 Exact polarizability: 149.966 0.440 142.074 -3.562 6.574 72.097 Approx polarizability: 242.453 -21.077 267.330 -9.053 29.639 126.759 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 --- -3.3420 -2.6279 -0.0010 0.0003 0.0005 3.1948 Low frequencies --- 31.1021 42.4613 82.2449 Diagonal vibrational polarizability: 74.1600083 42.3058534 105.3279074 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 -- 31.1006 42.4600 82.2448 Red. masses -- 7.8859 10.3559 3.4978 Frc consts -- 0.0045 0.0110 0.0139 IR Inten -- 4.0788 0.9834 5.3261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 -0.03 0.02 -0.15 -0.05 0.07 -0.22 2 6 -0.09 0.02 -0.11 0.00 -0.03 0.04 -0.01 0.01 0.00 3 6 -0.05 0.01 0.01 -0.00 -0.02 0.02 -0.01 -0.00 -0.00 4 6 -0.08 0.02 -0.00 -0.00 -0.02 0.04 -0.02 0.00 -0.07 5 6 -0.06 0.03 0.12 -0.02 -0.02 -0.02 -0.02 -0.00 -0.09 6 6 -0.03 0.03 0.21 -0.02 -0.01 -0.04 -0.01 -0.02 -0.02 7 6 -0.01 0.03 0.15 -0.00 -0.02 0.01 -0.00 -0.02 0.05 8 6 -0.01 -0.00 0.14 -0.01 -0.01 -0.02 -0.00 -0.03 0.08 9 6 0.01 -0.02 0.21 -0.02 0.01 -0.12 0.02 -0.05 0.16 10 6 -0.05 0.03 0.13 -0.07 -0.03 -0.21 -0.13 0.02 -0.05 11 1 -0.14 0.12 0.16 -0.11 -0.15 -0.20 -0.32 0.01 -0.00 12 1 -0.01 -0.00 0.18 -0.09 0.01 -0.32 -0.13 0.03 -0.10 13 1 -0.00 -0.00 0.33 -0.04 -0.01 -0.11 -0.02 -0.03 0.38 14 1 0.11 -0.11 0.20 0.04 0.08 -0.14 0.23 -0.16 0.13 15 7 0.12 -0.04 -0.10 0.02 0.04 0.08 0.04 0.01 -0.01 16 8 0.36 -0.09 -0.20 0.38 0.17 -0.26 -0.02 0.01 0.03 17 8 0.01 -0.04 -0.12 -0.29 -0.03 0.42 0.14 0.03 -0.07 18 1 -0.11 0.17 0.05 0.04 -0.07 0.05 -0.05 -0.02 0.03 19 1 -0.02 0.04 0.30 -0.03 -0.00 -0.07 -0.01 -0.02 -0.01 20 1 -0.07 0.03 0.13 -0.02 -0.01 -0.04 -0.03 0.00 -0.15 21 1 -0.12 0.01 -0.10 0.01 -0.03 0.08 -0.02 0.01 -0.10 22 8 -0.14 0.05 -0.26 0.05 -0.08 0.19 0.05 -0.04 0.20 23 1 -0.10 0.03 -0.12 -0.07 -0.02 -0.21 -0.19 0.07 -0.43 24 1 0.05 -0.09 -0.08 0.02 0.15 -0.17 0.19 0.17 -0.31 4 5 6 A A A Frequencies -- 110.1917 172.6220 210.1082 Red. masses -- 4.9642 3.3533 5.3065 Frc consts -- 0.0355 0.0589 0.1380 IR Inten -- 6.8355 3.5855 6.3900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.07 -0.07 0.02 0.13 0.10 -0.02 -0.06 2 6 -0.01 0.01 -0.01 -0.02 0.02 0.07 0.02 -0.02 0.09 3 6 0.04 -0.05 0.16 -0.00 -0.02 0.09 0.05 0.04 0.25 4 6 0.11 -0.07 0.29 -0.02 -0.01 -0.04 0.02 0.06 0.07 5 6 0.07 -0.08 0.15 -0.04 -0.01 -0.10 -0.03 0.07 -0.22 6 6 -0.02 -0.06 -0.19 -0.02 -0.03 0.01 -0.02 0.07 -0.19 7 6 -0.04 -0.06 -0.13 -0.00 -0.04 0.08 0.00 0.06 0.01 8 6 -0.01 -0.05 0.03 -0.01 -0.03 0.08 0.05 0.07 0.15 9 6 -0.02 -0.05 0.07 -0.07 0.02 -0.10 0.11 0.07 0.08 10 6 -0.08 -0.01 -0.01 -0.09 -0.07 -0.18 0.07 -0.04 -0.07 11 1 -0.15 -0.03 0.00 -0.07 -0.36 -0.20 -0.02 -0.17 -0.05 12 1 -0.10 0.00 -0.03 -0.16 0.02 -0.42 0.10 -0.01 -0.21 13 1 -0.03 -0.04 0.16 -0.09 -0.05 -0.19 0.12 0.09 0.09 14 1 0.08 -0.11 0.06 -0.05 0.20 -0.12 0.22 0.13 0.05 15 7 0.01 0.06 -0.04 0.09 0.00 0.05 -0.03 -0.04 0.02 16 8 -0.06 0.15 -0.07 0.08 0.02 0.04 0.02 -0.16 0.07 17 8 0.10 0.06 0.04 0.18 0.02 -0.01 -0.18 -0.05 -0.05 18 1 -0.06 -0.16 -0.08 -0.03 -0.05 0.08 -0.04 -0.03 0.04 19 1 -0.05 -0.06 -0.43 -0.01 -0.03 0.02 -0.05 0.10 -0.36 20 1 0.11 -0.09 0.22 -0.05 -0.00 -0.21 -0.08 0.09 -0.43 21 1 0.16 -0.08 0.46 -0.04 0.01 -0.12 0.04 0.08 0.08 22 8 -0.06 0.05 -0.16 -0.03 0.08 -0.06 -0.12 -0.05 -0.08 23 1 -0.09 0.05 -0.15 0.05 0.01 0.30 0.03 -0.09 -0.17 24 1 0.05 0.07 -0.10 -0.32 0.11 0.21 0.20 0.09 -0.09 7 8 9 A A A Frequencies -- 243.9861 290.7919 307.0628 Red. masses -- 3.1566 5.3874 3.1181 Frc consts -- 0.1107 0.2684 0.1732 IR Inten -- 2.6701 4.4329 15.1679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.08 -0.07 0.04 0.02 0.03 0.03 -0.09 2 6 -0.08 0.01 -0.03 0.05 -0.01 -0.05 0.06 -0.02 0.04 3 6 -0.05 0.04 0.00 0.03 -0.12 -0.08 0.08 -0.10 0.17 4 6 -0.01 0.02 0.06 -0.10 -0.11 0.11 -0.01 -0.07 0.01 5 6 -0.01 -0.02 -0.05 -0.19 0.05 0.02 -0.07 -0.00 -0.10 6 6 -0.03 -0.03 -0.09 -0.15 0.13 -0.13 -0.01 -0.01 0.12 7 6 -0.03 -0.02 0.00 0.03 0.08 -0.05 0.02 -0.03 0.08 8 6 -0.04 0.04 -0.05 0.06 -0.07 -0.11 0.04 -0.09 0.08 9 6 -0.09 0.07 -0.13 -0.00 -0.09 -0.00 -0.07 -0.03 -0.11 10 6 0.05 0.11 0.10 -0.06 0.04 0.02 0.02 0.05 0.07 11 1 0.16 0.41 0.10 -0.05 0.09 0.02 0.10 0.26 0.07 12 1 0.11 0.01 0.38 -0.09 0.03 0.09 0.01 -0.01 0.28 13 1 -0.07 0.03 -0.36 -0.06 -0.12 0.12 -0.10 -0.14 -0.38 14 1 -0.35 0.19 -0.09 0.04 -0.21 0.00 -0.33 0.18 -0.09 15 7 0.09 -0.05 0.09 0.08 0.02 0.10 -0.04 0.04 -0.06 16 8 0.10 -0.05 0.06 0.12 -0.12 0.15 -0.06 0.06 -0.05 17 8 0.14 -0.04 0.03 -0.06 0.03 -0.04 -0.04 0.03 -0.03 18 1 0.02 -0.13 0.06 0.23 0.03 0.04 -0.05 0.09 0.00 19 1 -0.04 -0.02 -0.17 -0.20 0.25 -0.27 0.01 -0.01 0.24 20 1 0.01 -0.02 -0.09 -0.29 0.07 0.03 -0.13 0.01 -0.22 21 1 0.04 0.04 0.14 -0.16 -0.26 0.31 -0.07 -0.10 -0.07 22 8 -0.11 -0.06 0.05 0.22 0.12 -0.03 0.09 0.05 -0.05 23 1 -0.08 -0.02 -0.19 -0.03 0.09 0.09 -0.09 0.02 -0.27 24 1 0.15 -0.07 -0.13 -0.13 0.01 0.04 0.26 0.07 -0.16 10 11 12 A A A Frequencies -- 366.1380 405.6649 418.0692 Red. masses -- 5.9061 2.7450 4.1902 Frc consts -- 0.4665 0.2662 0.4315 IR Inten -- 11.1657 7.6587 2.0113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.08 0.01 0.01 0.00 0.02 -0.16 0.04 0.02 2 6 -0.02 -0.07 -0.10 -0.02 0.03 -0.06 -0.16 -0.01 0.08 3 6 0.03 0.00 -0.09 -0.02 0.03 -0.10 -0.01 -0.14 0.09 4 6 0.18 -0.03 0.04 0.07 -0.01 0.20 0.01 -0.16 -0.04 5 6 0.17 0.01 -0.06 -0.04 0.04 -0.20 0.00 -0.09 -0.05 6 6 0.15 0.01 -0.05 0.00 -0.01 0.09 0.14 0.03 0.04 7 6 0.08 0.02 0.13 -0.00 -0.02 0.13 0.16 0.04 -0.08 8 6 0.02 -0.04 0.06 -0.04 0.01 -0.08 0.10 -0.01 -0.08 9 6 -0.16 -0.02 0.01 0.05 -0.03 -0.00 0.10 0.01 -0.02 10 6 -0.15 -0.06 0.06 0.03 0.01 -0.02 0.01 0.20 -0.05 11 1 -0.14 -0.04 0.06 0.04 0.02 -0.02 0.05 0.37 -0.05 12 1 -0.09 -0.08 0.06 0.02 0.01 -0.00 0.07 0.12 0.14 13 1 -0.21 -0.13 -0.20 0.07 0.05 0.18 0.03 0.00 0.28 14 1 -0.34 0.17 0.02 0.16 -0.20 -0.00 0.33 -0.20 -0.04 15 7 -0.01 0.18 0.02 -0.05 -0.03 -0.02 0.03 0.03 -0.04 16 8 0.10 0.01 0.11 -0.03 0.02 -0.05 -0.01 0.00 0.02 17 8 -0.16 0.19 -0.16 0.04 -0.03 0.01 -0.04 0.01 0.00 18 1 0.04 -0.02 0.13 -0.03 0.11 0.06 0.19 0.07 -0.08 19 1 0.17 -0.06 -0.09 0.03 -0.04 0.21 0.14 0.11 0.18 20 1 0.14 0.02 -0.09 -0.06 0.05 -0.35 -0.12 -0.07 -0.03 21 1 0.26 0.00 0.18 0.19 -0.07 0.68 0.02 -0.13 -0.09 22 8 -0.03 -0.15 0.01 -0.00 0.01 0.01 -0.16 0.02 0.04 23 1 -0.08 0.08 0.14 0.08 0.01 0.13 -0.03 -0.11 0.16 24 1 -0.23 -0.20 0.05 -0.12 -0.06 0.06 -0.33 0.06 0.08 13 14 15 A A A Frequencies -- 442.0783 462.7852 538.3458 Red. masses -- 5.6652 3.6596 2.5994 Frc consts -- 0.6523 0.4618 0.4439 IR Inten -- 4.8504 21.9850 18.5907 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 -0.00 -0.08 -0.06 -0.03 -0.03 0.01 -0.01 2 6 -0.07 0.12 0.09 -0.05 -0.02 -0.16 0.11 -0.05 -0.05 3 6 -0.10 -0.02 -0.05 -0.06 -0.01 -0.03 0.07 0.02 0.16 4 6 0.01 -0.07 -0.04 -0.06 -0.03 0.03 0.00 0.08 -0.02 5 6 0.04 -0.13 0.03 -0.03 -0.12 0.05 0.02 0.02 -0.00 6 6 -0.04 -0.17 -0.02 -0.03 -0.07 -0.09 -0.07 -0.08 0.04 7 6 -0.13 -0.08 0.10 0.01 -0.07 0.13 -0.11 -0.03 -0.03 8 6 -0.12 -0.07 -0.03 0.05 0.04 0.21 -0.06 0.01 -0.07 9 6 0.12 -0.12 -0.08 0.09 0.15 0.02 -0.01 -0.01 -0.03 10 6 0.16 -0.01 -0.05 0.10 0.10 -0.06 -0.02 0.09 -0.04 11 1 0.23 -0.02 -0.06 0.09 0.20 -0.05 0.05 0.34 -0.04 12 1 0.02 0.02 0.01 0.23 0.03 0.02 0.03 0.00 0.22 13 1 0.20 0.02 0.06 0.05 0.07 -0.08 0.01 0.12 0.34 14 1 0.22 -0.24 -0.08 0.13 0.37 -0.01 0.28 -0.32 -0.05 15 7 -0.08 0.11 0.11 -0.03 0.00 -0.03 -0.06 0.01 0.07 16 8 0.12 0.01 0.07 -0.04 0.02 -0.03 0.04 0.00 0.00 17 8 -0.08 0.16 -0.15 -0.02 -0.01 -0.02 0.01 0.04 -0.04 18 1 -0.05 -0.21 0.18 -0.21 -0.14 0.08 0.03 -0.07 0.04 19 1 -0.02 -0.26 -0.02 -0.08 -0.01 -0.32 -0.03 -0.16 0.10 20 1 0.10 -0.15 0.08 -0.02 -0.11 -0.01 0.11 0.00 -0.05 21 1 0.05 -0.02 -0.05 -0.05 0.01 -0.07 -0.05 0.10 -0.19 22 8 -0.07 0.16 0.04 0.14 0.03 0.03 0.05 -0.12 -0.04 23 1 0.07 -0.15 -0.20 0.13 -0.07 0.26 0.15 0.14 0.29 24 1 0.34 0.16 -0.07 -0.37 -0.25 0.07 -0.37 -0.06 0.10 16 17 18 A A A Frequencies -- 551.9416 575.2814 635.3995 Red. masses -- 4.4376 4.3174 4.4087 Frc consts -- 0.7965 0.8419 1.0487 IR Inten -- 13.0607 3.1131 1.1305 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.20 0.04 -0.10 -0.14 -0.06 -0.00 -0.05 -0.05 2 6 0.06 0.12 -0.10 -0.14 0.02 -0.04 -0.06 0.08 -0.11 3 6 0.08 -0.02 -0.09 -0.02 -0.03 0.09 0.01 0.06 0.06 4 6 0.02 -0.00 -0.02 0.13 0.01 -0.05 -0.01 0.11 0.04 5 6 -0.02 0.10 0.08 0.12 0.19 0.04 -0.02 0.01 -0.08 6 6 -0.09 0.06 -0.06 0.06 0.15 -0.04 -0.08 -0.10 0.05 7 6 0.02 -0.03 0.10 -0.13 0.12 0.06 -0.03 -0.03 -0.19 8 6 0.07 -0.16 0.13 -0.08 -0.06 0.04 -0.03 -0.04 0.09 9 6 0.04 -0.18 -0.06 0.03 -0.16 -0.09 0.01 -0.08 -0.02 10 6 0.01 0.09 -0.04 0.04 -0.08 -0.01 0.04 -0.07 -0.01 11 1 0.07 0.13 -0.05 0.13 0.20 -0.02 0.06 0.02 -0.01 12 1 -0.22 0.13 0.09 0.06 -0.18 0.29 0.01 -0.09 0.09 13 1 -0.06 -0.30 -0.12 0.06 -0.09 0.04 0.04 -0.05 -0.03 14 1 0.00 0.02 -0.07 0.12 -0.22 -0.09 0.01 -0.04 -0.02 15 7 0.03 -0.01 -0.05 -0.04 -0.05 0.01 0.25 0.09 -0.17 16 8 -0.05 0.01 -0.02 -0.01 -0.02 -0.04 -0.02 -0.05 0.13 17 8 -0.01 -0.04 0.02 0.05 -0.05 0.04 -0.09 0.04 0.08 18 1 -0.09 0.03 0.03 -0.16 0.15 0.04 -0.22 0.03 -0.28 19 1 -0.13 0.06 -0.32 0.06 0.02 -0.33 0.02 -0.16 0.56 20 1 -0.03 0.11 0.03 -0.00 0.23 -0.07 0.18 -0.05 0.13 21 1 -0.10 -0.10 -0.10 0.07 0.03 -0.27 0.05 0.12 0.17 22 8 -0.17 -0.13 0.05 0.04 0.13 0.05 -0.00 0.06 0.06 23 1 0.27 0.31 0.29 -0.02 -0.24 0.03 0.12 -0.02 0.14 24 1 -0.18 0.10 0.14 -0.19 -0.25 -0.03 -0.19 -0.24 0.02 19 20 21 A A A Frequencies -- 686.7848 697.4155 728.2113 Red. masses -- 3.3285 3.2512 3.0378 Frc consts -- 0.9250 0.9317 0.9491 IR Inten -- 20.6398 8.3673 23.1285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.03 0.02 -0.02 -0.03 -0.10 -0.07 -0.03 2 6 0.02 -0.10 0.19 -0.06 0.11 -0.15 -0.05 0.01 0.07 3 6 0.01 0.07 -0.09 0.05 0.05 0.14 0.10 0.02 -0.05 4 6 -0.04 0.15 0.02 -0.09 0.10 0.05 -0.00 0.10 -0.01 5 6 0.02 0.03 0.06 -0.04 -0.06 0.04 -0.00 0.12 -0.03 6 6 -0.05 -0.03 -0.04 0.02 -0.01 0.02 -0.12 -0.03 -0.02 7 6 0.13 -0.11 0.16 0.20 -0.09 0.04 0.07 -0.10 -0.08 8 6 0.00 0.00 -0.02 0.03 0.03 -0.13 0.14 -0.05 0.05 9 6 -0.03 -0.03 -0.09 -0.02 -0.05 -0.02 0.06 -0.03 0.04 10 6 -0.03 0.02 -0.04 -0.00 -0.12 0.06 0.01 -0.01 -0.02 11 1 0.12 0.31 -0.06 -0.02 -0.25 0.06 -0.04 0.09 -0.00 12 1 0.05 -0.10 0.27 -0.06 -0.06 -0.07 0.11 -0.06 0.05 13 1 -0.05 0.04 0.27 0.06 0.05 0.00 -0.03 -0.20 -0.20 14 1 0.25 -0.26 -0.11 -0.07 -0.24 0.01 -0.07 0.24 0.03 15 7 0.11 0.03 -0.11 -0.03 -0.01 0.02 -0.11 -0.05 0.13 16 8 -0.04 0.01 0.03 -0.00 0.04 -0.02 0.02 0.05 -0.04 17 8 -0.05 -0.02 0.01 -0.01 -0.01 -0.04 0.01 -0.01 -0.07 18 1 -0.02 0.01 0.05 0.35 -0.04 0.07 0.29 -0.23 0.05 19 1 -0.11 0.04 -0.33 -0.09 0.20 -0.33 -0.03 -0.06 0.45 20 1 0.13 0.02 -0.11 -0.05 -0.04 -0.34 0.24 0.05 0.35 21 1 -0.05 0.16 -0.03 -0.16 0.17 -0.30 -0.00 -0.01 0.28 22 8 0.01 0.01 -0.06 -0.04 0.05 0.08 -0.04 0.05 0.01 23 1 -0.18 -0.21 -0.19 0.05 0.09 0.06 -0.06 -0.19 -0.02 24 1 0.14 0.25 -0.05 -0.04 -0.30 0.00 -0.12 -0.01 -0.02 22 23 24 A A A Frequencies -- 791.7173 808.2750 824.5678 Red. masses -- 2.9364 9.7574 1.8752 Frc consts -- 1.0844 3.7558 0.7512 IR Inten -- 26.1763 200.7536 9.4519 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.05 0.01 0.00 0.03 -0.01 0.05 2 6 0.05 -0.00 0.01 0.03 0.00 -0.01 -0.04 0.01 -0.07 3 6 -0.08 0.07 0.01 -0.09 0.04 0.00 0.03 -0.04 0.07 4 6 -0.12 0.07 0.02 -0.04 -0.01 0.01 0.03 -0.05 -0.05 5 6 -0.05 -0.11 -0.04 -0.01 -0.10 -0.04 -0.01 0.07 -0.02 6 6 0.16 0.09 -0.10 0.12 0.03 -0.02 -0.04 0.05 -0.11 7 6 0.09 0.03 -0.01 -0.08 0.16 0.00 0.04 -0.07 0.10 8 6 -0.03 0.03 0.11 -0.01 0.05 0.07 -0.03 0.00 -0.02 9 6 -0.02 -0.12 -0.07 -0.03 -0.07 -0.05 -0.07 0.08 -0.04 10 6 -0.04 -0.06 -0.02 -0.03 -0.05 -0.01 0.02 0.03 0.02 11 1 0.07 0.25 -0.03 0.07 0.14 -0.02 0.12 -0.20 -0.02 12 1 -0.13 -0.14 0.33 -0.10 -0.09 0.21 -0.02 0.10 -0.18 13 1 -0.00 -0.07 0.05 -0.08 -0.07 0.15 -0.06 0.18 0.28 14 1 0.12 -0.07 -0.09 0.15 -0.13 -0.07 0.15 -0.23 -0.04 15 7 -0.12 0.02 0.00 0.33 -0.23 0.24 0.02 0.00 -0.03 16 8 0.02 -0.06 -0.03 -0.08 0.40 0.03 -0.01 0.00 -0.00 17 8 0.05 0.03 0.03 -0.19 -0.24 -0.26 -0.00 -0.02 0.00 18 1 -0.07 -0.19 0.02 0.04 -0.08 0.16 -0.05 -0.18 0.11 19 1 0.20 0.24 0.38 0.15 0.06 0.24 0.06 -0.01 0.42 20 1 -0.03 -0.14 0.41 -0.07 -0.09 0.16 0.05 0.03 0.53 21 1 0.03 0.15 0.20 0.09 0.08 0.11 0.02 -0.12 0.07 22 8 0.02 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.01 0.02 23 1 0.09 0.11 0.08 0.05 0.08 0.03 -0.09 0.02 -0.11 24 1 -0.09 0.09 0.03 0.00 0.03 0.02 0.24 -0.15 -0.02 25 26 27 A A A Frequencies -- 861.1077 887.9734 908.2087 Red. masses -- 2.0741 3.0247 2.2350 Frc consts -- 0.9061 1.4052 1.0862 IR Inten -- 6.8740 2.9579 17.8851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.13 -0.18 0.10 0.06 0.08 -0.04 0.00 2 6 -0.05 -0.02 -0.09 -0.01 -0.05 -0.03 -0.07 -0.09 0.00 3 6 0.01 0.00 -0.05 0.00 0.00 0.06 -0.06 -0.00 0.03 4 6 -0.01 0.04 0.06 -0.05 0.07 0.00 -0.06 0.09 0.03 5 6 0.00 -0.00 -0.01 0.02 -0.04 -0.02 0.03 0.02 -0.00 6 6 0.01 -0.02 0.06 -0.01 -0.04 -0.06 0.06 0.02 -0.01 7 6 -0.01 0.02 -0.12 -0.06 0.07 0.10 0.01 -0.01 -0.00 8 6 0.07 -0.01 0.13 0.04 0.04 -0.07 -0.03 -0.03 -0.02 9 6 -0.03 -0.00 -0.10 0.24 -0.08 -0.07 -0.04 -0.11 0.05 10 6 -0.01 0.03 0.01 -0.01 0.00 0.11 0.05 0.21 -0.03 11 1 0.27 -0.14 -0.06 -0.10 -0.30 0.11 -0.15 -0.21 -0.01 12 1 -0.15 0.09 -0.04 -0.14 0.13 -0.18 -0.14 0.39 -0.40 13 1 -0.14 -0.04 0.27 0.31 -0.08 -0.36 -0.17 -0.29 -0.04 14 1 0.36 -0.08 -0.16 -0.13 0.01 -0.02 -0.35 -0.12 0.11 15 7 -0.05 -0.01 0.04 0.02 0.00 -0.02 0.00 -0.00 0.00 16 8 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 17 8 0.01 0.02 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 18 1 -0.00 0.00 -0.11 -0.12 0.07 0.07 0.00 -0.04 0.01 19 1 -0.01 -0.00 -0.08 0.04 -0.13 0.12 0.07 0.02 0.01 20 1 -0.01 0.02 -0.30 0.18 -0.08 0.18 0.08 0.01 -0.04 21 1 -0.05 0.06 -0.10 0.01 0.12 0.04 -0.01 0.16 0.00 22 8 0.02 -0.02 0.01 0.03 -0.05 -0.02 0.05 -0.01 -0.02 23 1 -0.31 0.02 -0.27 -0.38 0.25 -0.16 0.19 -0.37 0.04 24 1 0.47 -0.06 -0.04 0.12 0.07 -0.04 0.04 -0.12 0.02 28 29 30 A A A Frequencies -- 968.2000 1012.2126 1038.1780 Red. masses -- 3.2909 1.4238 2.2180 Frc consts -- 1.8176 0.8595 1.4085 IR Inten -- 21.2756 0.5860 1.0865 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 -0.01 -0.02 -0.02 -0.02 -0.15 0.02 -0.03 2 6 0.01 0.06 0.01 0.03 0.02 0.03 0.08 0.06 0.03 3 6 0.16 0.03 -0.01 0.05 0.01 -0.05 0.08 0.02 -0.03 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.06 -0.06 0.03 0.00 5 6 -0.03 -0.17 -0.03 0.00 -0.03 0.09 -0.03 -0.02 -0.03 6 6 -0.05 -0.08 -0.03 0.00 0.02 -0.11 0.11 0.04 0.04 7 6 -0.08 0.23 0.11 -0.04 0.02 0.02 -0.06 -0.04 -0.02 8 6 0.17 0.03 -0.03 0.04 -0.00 -0.00 -0.02 -0.08 0.01 9 6 -0.09 -0.01 -0.01 -0.01 0.01 -0.01 -0.07 -0.01 0.02 10 6 -0.03 0.02 -0.02 0.01 0.00 0.01 0.16 0.00 0.00 11 1 -0.00 -0.01 -0.02 -0.07 -0.04 0.03 0.18 -0.21 -0.02 12 1 0.04 0.00 -0.04 0.11 -0.01 -0.07 0.54 -0.04 -0.28 13 1 -0.29 -0.19 0.21 -0.02 0.01 0.04 -0.10 -0.02 0.11 14 1 0.01 -0.13 -0.01 -0.09 -0.14 0.03 -0.17 -0.23 0.06 15 7 -0.02 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 16 8 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 0.01 0.01 0.02 17 8 0.02 0.02 0.03 0.00 0.00 0.00 -0.01 -0.00 -0.01 18 1 0.00 0.47 0.03 -0.13 -0.15 0.06 -0.26 -0.14 -0.04 19 1 -0.06 -0.13 -0.14 0.14 -0.08 0.62 0.05 0.11 -0.27 20 1 0.21 -0.25 0.31 -0.18 0.04 -0.57 -0.08 -0.02 0.20 21 1 0.07 0.02 0.19 -0.12 0.01 -0.29 -0.12 -0.07 0.11 22 8 -0.05 0.04 0.02 -0.02 0.01 0.00 -0.03 -0.01 -0.00 23 1 0.08 -0.20 0.01 0.01 -0.03 0.02 -0.19 0.17 -0.04 24 1 0.04 -0.23 -0.01 -0.06 0.00 -0.01 -0.08 0.04 -0.05 31 32 33 A A A Frequencies -- 1055.5870 1060.4478 1081.9204 Red. masses -- 1.5761 1.8821 2.2667 Frc consts -- 1.0347 1.2470 1.5633 IR Inten -- 2.2751 5.7977 16.3878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 -0.02 0.04 0.10 0.05 -0.07 0.06 2 6 -0.01 0.01 -0.04 -0.02 0.01 -0.09 -0.00 0.04 -0.04 3 6 0.01 -0.01 0.06 -0.02 -0.01 0.03 0.10 -0.02 -0.01 4 6 -0.07 0.03 -0.14 0.02 0.01 0.08 -0.13 0.01 0.07 5 6 0.04 0.00 0.10 0.00 -0.01 -0.03 0.01 0.05 -0.04 6 6 0.03 0.00 -0.03 -0.02 -0.00 -0.03 0.14 0.02 0.02 7 6 -0.01 -0.00 0.01 0.00 0.04 0.03 -0.10 -0.06 0.01 8 6 -0.02 -0.01 -0.03 -0.03 -0.02 -0.06 0.04 -0.02 -0.08 9 6 -0.01 -0.01 0.05 -0.04 -0.03 0.13 0.06 0.04 0.03 10 6 0.01 -0.01 -0.04 0.06 -0.03 -0.13 -0.11 0.01 -0.03 11 1 0.16 0.07 -0.07 0.21 0.24 -0.14 -0.12 0.21 -0.02 12 1 0.04 -0.05 0.07 0.26 -0.18 0.15 -0.16 -0.04 0.17 13 1 -0.08 -0.10 -0.01 -0.15 -0.21 -0.07 0.08 0.03 -0.11 14 1 0.07 0.19 0.00 -0.08 0.23 0.10 0.09 0.21 -0.01 15 7 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.01 16 8 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 17 8 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 18 1 0.08 -0.02 0.05 0.28 0.13 0.08 -0.31 -0.31 0.05 19 1 0.06 -0.06 0.07 0.02 -0.05 0.16 0.18 -0.20 -0.16 20 1 -0.07 0.05 -0.45 0.09 -0.04 0.12 0.03 0.05 0.15 21 1 0.09 -0.16 0.74 -0.03 0.15 -0.40 -0.47 -0.26 -0.09 22 8 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.02 0.02 23 1 -0.08 0.04 -0.06 -0.18 -0.01 -0.14 0.02 -0.24 -0.06 24 1 0.10 0.00 -0.00 0.18 0.35 0.01 0.15 -0.02 0.02 34 35 36 A A A Frequencies -- 1096.9777 1129.1273 1149.9243 Red. masses -- 2.3384 1.3605 1.4293 Frc consts -- 1.6579 1.0220 1.1135 IR Inten -- 10.2443 46.7254 61.0709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 0.06 -0.02 -0.02 -0.05 -0.01 -0.01 -0.02 2 6 0.09 0.08 -0.01 0.07 0.02 0.06 0.04 0.02 0.03 3 6 0.06 0.10 0.02 -0.04 -0.00 -0.02 -0.01 -0.02 -0.00 4 6 0.13 -0.01 -0.04 -0.02 0.01 0.03 -0.03 0.02 0.02 5 6 -0.10 -0.09 0.02 0.01 0.01 -0.01 0.02 0.00 0.00 6 6 -0.02 0.06 0.02 0.02 0.00 -0.00 0.00 -0.01 -0.06 7 6 -0.02 -0.06 -0.01 -0.03 0.03 0.01 0.07 -0.01 0.01 8 6 -0.08 -0.01 -0.03 -0.04 -0.07 -0.00 -0.07 -0.07 -0.03 9 6 0.07 -0.04 0.02 0.00 0.01 0.01 0.00 0.01 0.03 10 6 -0.06 0.08 -0.04 -0.01 0.03 0.03 -0.01 0.02 0.00 11 1 -0.01 0.06 -0.05 0.20 -0.14 -0.03 0.15 -0.04 -0.04 12 1 -0.09 0.08 0.00 -0.07 0.08 -0.06 -0.04 0.03 -0.01 13 1 0.07 -0.10 -0.14 -0.04 -0.05 -0.00 0.02 0.02 -0.04 14 1 0.03 0.21 -0.01 0.30 0.30 -0.09 0.17 0.23 -0.04 15 7 0.00 0.00 -0.00 0.03 0.01 -0.03 -0.05 -0.00 0.02 16 8 0.01 0.01 0.01 -0.03 -0.02 -0.03 0.04 0.04 0.04 17 8 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.04 -0.02 18 1 -0.14 -0.12 -0.02 0.60 -0.14 0.30 -0.32 0.65 -0.42 19 1 -0.12 0.41 0.04 0.05 -0.09 0.01 0.05 -0.06 0.12 20 1 -0.42 -0.03 0.06 0.03 0.00 0.02 0.15 -0.02 -0.03 21 1 0.35 0.20 -0.05 -0.06 0.02 -0.10 -0.13 -0.04 -0.06 22 8 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 23 1 -0.14 -0.26 -0.12 -0.01 0.16 0.04 -0.02 0.08 0.01 24 1 0.23 -0.23 -0.03 0.01 -0.43 -0.04 0.04 -0.27 -0.02 37 38 39 A A A Frequencies -- 1175.8206 1207.2229 1211.0393 Red. masses -- 1.5641 2.3291 1.1103 Frc consts -- 1.2741 1.9999 0.9594 IR Inten -- 2.8952 25.1270 10.4727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 -0.00 0.11 -0.05 -0.01 0.01 -0.00 2 6 -0.03 -0.05 0.05 -0.14 -0.10 0.01 0.00 -0.00 0.01 3 6 -0.03 0.00 0.01 0.16 -0.00 -0.03 0.01 -0.01 -0.00 4 6 0.02 -0.02 0.01 0.02 0.07 0.00 0.01 -0.02 0.00 5 6 -0.01 0.03 0.00 -0.04 -0.07 0.01 0.04 -0.03 -0.01 6 6 -0.01 -0.00 0.02 0.03 0.04 -0.01 -0.04 0.02 0.02 7 6 -0.01 -0.05 0.01 -0.08 -0.02 0.01 0.00 0.04 0.00 8 6 0.10 0.13 -0.08 -0.00 -0.08 -0.03 -0.03 0.01 -0.01 9 6 -0.01 -0.05 0.03 -0.07 0.04 0.04 -0.01 -0.01 0.02 10 6 0.02 -0.03 -0.01 0.07 -0.05 0.04 0.01 -0.00 -0.01 11 1 0.31 -0.08 -0.08 0.25 -0.12 -0.00 0.10 -0.01 -0.03 12 1 -0.10 -0.01 0.06 -0.49 0.12 0.11 -0.08 0.02 0.03 13 1 -0.33 -0.40 0.09 0.17 0.29 -0.05 0.01 0.01 -0.01 14 1 0.11 0.22 -0.02 0.27 0.27 -0.05 0.00 0.05 0.01 15 7 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 17 8 -0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 18 1 -0.42 -0.22 -0.06 0.03 0.08 0.01 -0.18 -0.26 0.07 19 1 -0.00 -0.06 -0.02 0.00 0.19 0.04 -0.19 0.57 0.08 20 1 -0.18 0.06 0.05 -0.15 -0.05 0.03 0.60 -0.15 -0.17 21 1 0.10 0.10 -0.10 0.15 0.20 -0.01 -0.19 -0.22 -0.01 22 8 0.00 0.01 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 23 1 -0.00 0.33 0.05 0.14 -0.23 0.04 -0.00 0.00 -0.00 24 1 -0.02 -0.28 -0.02 -0.18 0.17 0.01 0.01 -0.08 -0.01 40 41 42 A A A Frequencies -- 1227.2375 1274.4172 1293.4558 Red. masses -- 1.7302 1.2533 1.7328 Frc consts -- 1.5353 1.1993 1.7081 IR Inten -- 3.2895 2.8151 39.9721 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.01 -0.00 -0.03 -0.02 0.07 -0.04 0.01 2 6 -0.03 -0.02 -0.01 0.01 0.02 -0.03 -0.12 -0.10 0.02 3 6 -0.04 -0.10 0.00 -0.01 0.04 0.02 0.09 0.10 -0.01 4 6 -0.02 0.07 0.01 0.01 -0.02 -0.00 0.05 0.01 -0.01 5 6 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.02 -0.04 0.00 6 6 0.00 0.05 0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.02 7 6 -0.05 -0.02 0.01 0.00 -0.02 0.00 -0.04 -0.03 -0.00 8 6 0.04 -0.13 -0.04 -0.03 0.03 -0.02 -0.06 0.01 0.03 9 6 0.04 0.08 -0.03 -0.01 -0.04 -0.04 0.04 -0.02 -0.02 10 6 -0.07 0.00 0.03 0.02 0.01 0.10 -0.02 0.03 -0.03 11 1 -0.23 0.07 0.07 -0.20 -0.15 0.15 -0.18 0.10 0.01 12 1 0.43 -0.12 -0.11 0.19 0.01 -0.13 0.21 -0.04 -0.06 13 1 -0.13 -0.10 0.05 -0.23 -0.26 0.09 -0.04 -0.09 0.02 14 1 0.14 0.07 -0.05 0.42 0.36 -0.17 -0.07 -0.01 0.01 15 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 17 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 18 1 -0.12 -0.08 0.01 0.01 0.06 -0.02 0.24 0.20 -0.00 19 1 -0.05 0.26 0.02 -0.01 0.06 0.03 -0.01 0.15 0.03 20 1 0.17 -0.05 -0.06 -0.01 0.00 0.01 -0.15 -0.01 0.05 21 1 0.37 0.48 0.01 -0.14 -0.17 -0.02 -0.31 -0.37 -0.01 22 8 -0.01 0.02 0.01 0.01 -0.01 0.00 0.01 0.02 0.00 23 1 0.01 0.32 0.03 0.07 -0.23 0.01 -0.10 0.66 0.03 24 1 0.01 0.07 0.03 -0.16 0.48 0.02 0.04 -0.09 0.02 43 44 45 A A A Frequencies -- 1351.2170 1366.5610 1375.0772 Red. masses -- 2.2430 1.3791 2.8570 Frc consts -- 2.4128 1.5174 3.1828 IR Inten -- 103.3884 12.5057 105.6708 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.02 -0.13 -0.04 0.01 -0.13 -0.00 2 6 -0.04 -0.02 0.00 0.02 0.02 -0.02 0.00 0.00 -0.01 3 6 0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 4 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 5 6 -0.04 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.00 6 6 -0.05 -0.02 0.03 0.00 0.01 -0.00 -0.01 -0.03 0.00 7 6 0.11 0.17 -0.02 -0.02 -0.01 -0.00 0.09 0.04 0.01 8 6 -0.06 -0.04 -0.02 -0.00 -0.02 0.00 -0.02 -0.05 -0.02 9 6 -0.04 -0.05 0.02 0.06 0.05 0.01 -0.07 -0.05 0.04 10 6 -0.01 0.04 0.00 -0.04 0.03 0.03 0.05 0.05 -0.01 11 1 -0.02 -0.01 0.00 0.56 -0.19 -0.13 -0.07 -0.01 0.01 12 1 0.15 0.01 -0.08 -0.31 0.11 0.05 -0.18 0.14 -0.03 13 1 0.18 0.19 -0.05 -0.10 -0.11 0.08 0.30 0.33 -0.14 14 1 0.15 0.21 -0.05 -0.24 -0.13 0.09 0.19 0.17 -0.04 15 7 -0.07 0.06 -0.06 -0.02 0.02 -0.02 0.11 -0.09 0.14 16 8 0.04 0.05 0.06 0.01 0.01 0.02 -0.08 -0.08 -0.13 17 8 0.02 -0.12 -0.01 0.00 -0.03 -0.00 -0.02 0.16 0.01 18 1 -0.27 -0.58 0.17 0.08 0.01 0.02 -0.37 -0.04 -0.11 19 1 0.04 -0.47 -0.12 0.00 -0.00 -0.00 0.00 -0.06 -0.00 20 1 -0.02 -0.02 -0.01 0.04 -0.01 -0.01 -0.10 0.04 0.03 21 1 0.06 0.05 -0.01 0.00 0.01 -0.00 0.03 0.04 0.00 22 8 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 23 1 -0.03 0.21 0.01 -0.05 0.23 -0.01 -0.13 0.48 0.01 24 1 -0.00 0.08 0.01 -0.21 0.52 0.01 -0.04 0.31 0.00 46 47 48 A A A Frequencies -- 1382.8918 1408.3467 1449.0588 Red. masses -- 1.9006 1.8990 1.2863 Frc consts -- 2.1415 2.2192 1.5914 IR Inten -- 45.9508 1.1617 152.7780 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.02 0.02 -0.02 -0.01 0.01 0.00 0.00 2 6 -0.05 -0.03 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.00 3 6 0.02 0.04 0.01 -0.02 0.04 0.01 0.03 -0.09 -0.02 4 6 0.03 0.03 -0.00 -0.04 -0.06 0.00 0.00 0.03 0.00 5 6 -0.00 -0.00 -0.00 0.03 0.00 -0.01 -0.01 0.02 0.01 6 6 -0.01 -0.04 0.00 -0.01 0.05 0.00 0.02 -0.04 -0.01 7 6 0.07 0.06 -0.00 -0.07 -0.08 0.00 -0.00 -0.00 0.00 8 6 -0.06 -0.07 -0.00 0.11 0.07 0.01 -0.03 0.06 0.01 9 6 0.07 0.04 -0.00 -0.08 -0.13 0.03 0.02 -0.07 -0.05 10 6 -0.15 0.00 0.04 -0.09 0.07 0.01 -0.01 0.01 -0.00 11 1 0.57 -0.13 -0.13 0.35 -0.14 -0.11 0.01 -0.03 -0.01 12 1 0.47 -0.17 -0.09 0.44 -0.07 -0.11 0.06 -0.02 0.01 13 1 -0.05 -0.09 0.02 0.46 0.42 -0.24 0.09 0.26 0.64 14 1 -0.12 -0.07 0.04 0.13 0.04 -0.04 -0.43 0.51 0.00 15 7 0.03 -0.03 0.05 -0.00 0.02 -0.01 0.00 -0.00 0.00 16 8 -0.03 -0.03 -0.05 0.01 0.01 0.02 -0.00 -0.00 -0.00 17 8 -0.01 0.05 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 18 1 -0.16 -0.09 -0.01 0.13 0.15 -0.02 0.05 0.03 0.01 19 1 -0.02 -0.01 -0.01 -0.00 0.04 0.02 -0.01 0.10 0.01 20 1 -0.19 0.04 0.05 0.11 -0.02 -0.03 -0.04 0.03 0.01 21 1 -0.12 -0.13 0.00 0.09 0.07 -0.01 0.02 0.06 -0.00 22 8 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.16 -0.36 -0.00 0.04 0.02 0.03 -0.05 -0.02 -0.08 24 1 -0.05 -0.08 0.01 0.00 0.08 -0.00 -0.08 -0.03 0.03 49 50 51 A A A Frequencies -- 1450.9592 1481.4084 1502.0640 Red. masses -- 1.7230 1.1019 3.6186 Frc consts -- 2.1371 1.4247 4.8102 IR Inten -- 21.7166 38.7030 212.1625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.07 -0.01 -0.03 -0.03 0.01 -0.00 2 6 -0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 0.01 3 6 0.05 0.07 -0.00 0.01 -0.02 -0.00 -0.07 0.26 0.06 4 6 0.01 -0.08 -0.01 0.01 0.01 -0.00 -0.11 -0.13 0.02 5 6 -0.12 -0.03 0.03 -0.02 0.00 0.01 0.20 -0.05 -0.05 6 6 0.01 0.15 0.01 0.01 -0.00 -0.00 -0.10 0.08 0.03 7 6 0.01 -0.06 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.04 0.00 0.01 -0.01 0.02 0.00 0.11 -0.20 -0.06 9 6 0.03 0.00 -0.02 0.01 -0.00 -0.00 0.02 0.02 -0.04 10 6 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.04 -0.04 -0.00 11 1 -0.01 -0.00 0.01 0.03 -0.04 -0.01 -0.09 0.13 0.03 12 1 0.02 -0.02 0.01 0.01 -0.02 0.03 -0.15 0.04 -0.04 13 1 -0.08 -0.07 0.17 -0.01 0.00 0.05 -0.01 0.18 0.57 14 1 -0.12 0.07 0.00 -0.05 0.04 0.00 -0.34 0.31 -0.00 15 7 0.03 -0.02 0.03 0.00 -0.00 0.00 -0.00 0.03 0.01 16 8 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 17 8 -0.01 0.04 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 18 1 0.02 0.03 -0.05 0.01 0.01 0.00 -0.11 -0.04 -0.02 19 1 0.19 -0.56 -0.10 0.01 -0.01 -0.01 -0.10 0.01 0.03 20 1 0.64 -0.19 -0.17 0.03 -0.01 -0.01 -0.26 0.04 0.06 21 1 0.17 0.09 -0.04 0.00 0.00 0.00 0.01 0.01 -0.02 22 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.03 -0.01 -0.01 23 1 -0.02 -0.03 -0.04 0.38 0.06 0.61 0.06 0.00 0.12 24 1 -0.04 -0.04 0.02 0.62 0.17 -0.24 0.15 0.00 -0.05 52 53 54 A A A Frequencies -- 1526.9679 1564.3199 1652.0332 Red. masses -- 1.0901 3.5428 5.9094 Frc consts -- 1.4976 5.1079 9.5024 IR Inten -- 13.4275 49.7139 72.4182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.00 0.00 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 -0.02 0.05 0.09 -0.22 -0.06 4 6 0.01 0.01 -0.00 0.24 0.21 -0.03 -0.03 0.14 0.02 5 6 -0.01 0.00 0.00 -0.11 -0.10 0.02 0.30 -0.24 -0.09 6 6 0.01 -0.00 -0.00 -0.00 0.09 0.01 -0.22 0.32 0.08 7 6 -0.00 -0.00 -0.00 -0.03 -0.02 0.01 0.04 -0.07 -0.02 8 6 0.00 0.01 0.00 0.17 -0.09 -0.05 -0.12 0.15 0.05 9 6 -0.00 -0.02 0.00 -0.03 0.00 0.00 0.02 -0.02 -0.00 10 6 -0.01 -0.06 0.05 0.01 0.00 -0.01 -0.01 0.00 0.01 11 1 0.20 0.68 0.02 -0.02 -0.05 -0.00 0.03 0.01 -0.00 12 1 -0.09 0.20 -0.67 -0.02 -0.01 0.07 0.04 0.00 -0.04 13 1 0.02 0.01 0.00 0.14 0.24 0.11 -0.06 -0.13 -0.08 14 1 0.01 0.02 0.00 -0.06 0.11 -0.00 0.03 -0.06 0.00 15 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.01 0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.02 17 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 1 0.01 0.01 0.00 -0.07 -0.06 0.00 0.01 -0.03 -0.03 19 1 0.01 -0.00 -0.00 0.08 -0.25 -0.04 -0.06 -0.48 -0.03 20 1 0.02 -0.01 -0.01 -0.00 -0.15 -0.02 -0.44 -0.12 0.08 21 1 -0.01 -0.02 0.00 -0.47 -0.57 0.06 -0.23 -0.05 0.07 22 8 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.03 0.02 0.01 23 1 0.01 -0.01 0.02 -0.01 -0.02 -0.02 0.01 -0.01 0.00 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 -- 1724.8881 1820.2843 2973.6009 Red. masses -- 13.2313 12.2794 1.0729 Frc consts -- 23.1939 23.9721 5.5895 IR Inten -- 229.9722 153.5530 18.6873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.02 -0.07 -0.02 -0.00 0.00 -0.00 2 6 0.01 -0.00 -0.00 -0.41 0.62 0.29 0.00 0.00 -0.00 3 6 -0.01 -0.02 0.00 -0.02 -0.10 -0.01 -0.00 0.00 0.00 4 6 0.03 0.01 -0.00 0.01 0.06 0.01 -0.00 -0.00 -0.00 5 6 -0.07 0.02 0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 6 6 0.05 -0.04 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 7 6 -0.02 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 8 6 0.00 0.03 -0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.08 10 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.00 0.01 0.01 -0.02 0.04 0.00 -0.01 0.00 -0.06 12 1 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 -0.00 -0.01 -0.00 13 1 -0.09 -0.12 -0.04 0.00 0.01 0.00 -0.09 0.07 -0.04 14 1 0.03 -0.05 -0.01 0.01 0.01 0.00 0.19 0.11 0.96 15 7 0.15 0.68 0.36 0.00 0.00 0.00 -0.00 0.00 -0.00 16 8 -0.16 -0.20 -0.25 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 8 0.03 -0.37 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 18 1 -0.12 0.17 -0.12 0.01 0.01 0.00 0.01 -0.02 -0.04 19 1 0.05 0.04 -0.03 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 20 1 0.08 0.00 -0.02 -0.06 -0.01 0.01 0.00 -0.00 -0.00 21 1 0.01 -0.01 -0.00 -0.12 -0.05 0.01 -0.00 0.00 0.00 22 8 -0.00 0.00 0.00 0.30 -0.38 -0.19 -0.00 -0.00 -0.00 23 1 0.01 -0.02 -0.00 -0.02 0.21 0.05 -0.00 -0.00 0.00 24 1 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.00 0.01 58 59 60 A A A Frequencies -- 3029.1143 3058.0873 3074.9500 Red. masses -- 1.0713 1.0818 1.0663 Frc consts -- 5.7917 5.9609 5.9405 IR Inten -- 2.0520 23.9823 13.2797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 0.03 -0.03 -0.07 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 0.01 -0.01 -0.00 10 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 -0.06 11 1 -0.03 0.00 -0.12 -0.00 0.00 -0.02 0.21 -0.04 0.87 12 1 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.36 -0.13 13 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.08 0.07 -0.02 14 1 -0.01 -0.00 -0.01 0.01 0.00 0.04 0.01 0.00 0.04 15 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 8 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 1 -0.00 0.00 0.00 -0.31 0.38 0.87 -0.00 0.01 0.01 19 1 0.00 -0.00 -0.00 0.02 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 0.16 0.04 -0.13 -0.00 -0.00 0.00 0.07 0.02 -0.05 24 1 0.29 0.03 0.92 -0.00 -0.00 -0.00 0.03 0.00 0.09 61 62 63 A A A Frequencies -- 3103.6642 3131.6315 3136.0506 Red. masses -- 1.0846 1.0996 1.0933 Frc consts -- 6.1556 6.3537 6.3354 IR Inten -- 7.0176 2.9144 0.4125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.06 -0.02 0.06 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 -0.06 0.05 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.01 -0.03 -0.07 -0.05 0.01 0.01 0.01 11 1 0.02 -0.01 0.09 0.08 -0.03 0.36 -0.03 0.01 -0.12 12 1 -0.02 -0.05 -0.01 0.28 0.82 0.25 -0.04 -0.11 -0.03 13 1 0.74 -0.62 0.19 0.00 -0.00 0.00 -0.01 0.01 -0.00 14 1 0.00 0.03 0.10 0.00 0.00 0.04 -0.00 -0.00 -0.01 15 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 8 -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 1 -0.00 0.01 0.01 -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 0.01 0.00 -0.01 0.14 0.03 -0.10 0.76 0.19 -0.55 24 1 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.07 -0.01 -0.19 64 65 66 A A A Frequencies -- 3206.8712 3227.4775 3241.0053 Red. masses -- 1.0910 1.0900 1.0983 Frc consts -- 6.6107 6.6896 6.7972 IR Inten -- 9.6154 7.2857 5.3785 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 0.04 0.00 -0.01 -0.08 -0.00 6 6 0.00 0.00 -0.00 -0.07 -0.02 0.01 -0.04 -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 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 8 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 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 19 1 -0.05 -0.01 0.01 0.82 0.23 -0.13 0.47 0.13 -0.07 20 1 0.03 0.13 0.01 -0.11 -0.47 -0.02 0.19 0.84 0.04 21 1 0.68 -0.66 -0.27 0.08 -0.07 -0.03 -0.07 0.06 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 7 and mass 14.00307 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 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 -- 1632.254472 3053.141086 4254.361272 X 0.998418 0.055907 -0.006060 Y -0.055882 0.998428 0.004337 Z 0.006293 -0.003992 0.999972 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05306 0.02837 0.02036 Rotational constants (GHZ): 1.10567 0.59111 0.42421 Zero-point vibrational energy 492268.3 (Joules/Mol) 117.65495 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.75 61.09 118.33 158.54 248.36 (Kelvin) 302.30 351.04 418.38 441.79 526.79 583.66 601.51 636.05 665.84 774.56 794.12 827.70 914.20 988.13 1003.43 1047.73 1139.10 1162.93 1186.37 1238.94 1277.60 1306.71 1393.02 1456.35 1493.71 1518.75 1525.75 1556.64 1578.31 1624.56 1654.48 1691.74 1736.92 1742.42 1765.72 1833.60 1860.99 1944.10 1966.18 1978.43 1989.67 2026.30 2084.87 2087.61 2131.42 2161.14 2196.97 2250.71 2376.91 2481.73 2618.98 4278.35 4358.22 4399.91 4424.17 4465.48 4505.72 4512.08 4613.97 4643.62 4663.08 Zero-point correction= 0.187495 (Hartree/Particle) Thermal correction to Energy= 0.199353 Thermal correction to Enthalpy= 0.200298 Thermal correction to Gibbs Free Energy= 0.148179 Sum of electronic and zero-point Energies= -666.913672 Sum of electronic and thermal Energies= -666.901814 Sum of electronic and thermal Enthalpies= -666.900869 Sum of electronic and thermal Free Energies= -666.952988 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.096 45.157 109.693 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.663 Rotational 0.889 2.981 31.428 Vibrational 123.319 39.195 36.602 Vibration 1 0.594 1.983 5.758 Vibration 2 0.595 1.980 5.141 Vibration 3 0.600 1.961 3.837 Vibration 4 0.606 1.941 3.266 Vibration 5 0.626 1.876 2.407 Vibration 6 0.642 1.825 2.043 Vibration 7 0.659 1.773 1.774 Vibration 8 0.687 1.691 1.469 Vibration 9 0.697 1.660 1.378 Vibration 10 0.739 1.542 1.096 Vibration 11 0.771 1.458 0.942 Vibration 12 0.781 1.431 0.899 Vibration 13 0.802 1.378 0.820 Vibration 14 0.820 1.333 0.758 Vibration 15 0.893 1.165 0.569 Vibration 16 0.907 1.135 0.540 Vibration 17 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.695945D-68 -68.157425 -156.938272 Total V=0 0.121410D+19 18.084254 41.640534 Vib (Bot) 0.403566D-82 -82.394085 -189.719393 Vib (Bot) 1 0.665679D+01 0.823265 1.895638 Vib (Bot) 2 0.487194D+01 0.687702 1.583493 Vib (Bot) 3 0.250314D+01 0.398486 0.917548 Vib (Bot) 4 0.185861D+01 0.269188 0.619827 Vib (Bot) 5 0.116643D+01 0.066860 0.153951 Vib (Bot) 6 0.945262D+00 -0.024448 -0.056293 Vib (Bot) 7 0.802185D+00 -0.095726 -0.220416 Vib (Bot) 8 0.657344D+00 -0.182207 -0.419547 Vib (Bot) 9 0.616857D+00 -0.209816 -0.483118 Vib (Bot) 10 0.498547D+00 -0.302294 -0.696057 Vib (Bot) 11 0.437538D+00 -0.358984 -0.826591 Vib (Bot) 12 0.420619D+00 -0.376111 -0.866028 Vib (Bot) 13 0.390394D+00 -0.408497 -0.940600 Vib (Bot) 14 0.366683D+00 -0.435709 -1.003258 Vib (Bot) 15 0.294759D+00 -0.530533 -1.221596 Vib (Bot) 16 0.283797D+00 -0.546992 -1.259495 Vib (Bot) 17 0.266133D+00 -0.574901 -1.323759 Vib (V=0) 0.704035D+04 3.847594 8.859413 Vib (V=0) 1 0.717554D+01 0.855855 1.970678 Vib (V=0) 2 0.539753D+01 0.732195 1.685942 Vib (V=0) 3 0.305259D+01 0.484669 1.115992 Vib (V=0) 4 0.242469D+01 0.384656 0.885702 Vib (V=0) 5 0.176908D+01 0.247748 0.570460 Vib (V=0) 6 0.156936D+01 0.195721 0.450665 Vib (V=0) 7 0.144525D+01 0.159943 0.368283 Vib (V=0) 8 0.132589D+01 0.122509 0.282087 Vib (V=0) 9 0.129405D+01 0.111950 0.257775 Vib (V=0) 10 0.120608D+01 0.081376 0.187376 Vib (V=0) 11 0.116441D+01 0.066106 0.152214 Vib (V=0) 12 0.115339D+01 0.061977 0.142707 Vib (V=0) 13 0.113436D+01 0.054749 0.126065 Vib (V=0) 14 0.112005D+01 0.049236 0.113369 Vib (V=0) 15 0.108042D+01 0.033591 0.077346 Vib (V=0) 16 0.107493D+01 0.031379 0.072253 Vib (V=0) 17 0.106642D+01 0.027927 0.064303 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104624D+09 8.019630 18.465880 Rotational 0.164828D+07 6.217030 14.315241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010560 -0.000001655 -0.000004565 2 6 0.000048395 -0.000012921 0.000011516 3 6 -0.000052872 0.000024989 -0.000035331 4 6 0.000024755 0.000002983 0.000034188 5 6 -0.000044266 -0.000002652 -0.000009802 6 6 0.000043946 -0.000002741 -0.000005737 7 6 -0.000085295 0.000055770 0.000032181 8 6 0.000027651 -0.000017069 0.000008805 9 6 0.000016969 0.000019361 -0.000015911 10 6 -0.000012019 -0.000003515 0.000001434 11 1 0.000000183 0.000002440 -0.000000885 12 1 0.000001513 0.000004995 0.000000931 13 1 -0.000007478 -0.000006333 0.000002768 14 1 -0.000000359 -0.000006396 -0.000003560 15 7 0.000036142 -0.000054324 0.000013892 16 8 -0.000009742 -0.000011349 0.000027100 17 8 0.000025806 0.000008725 -0.000068669 18 1 -0.000005068 -0.000005411 0.000001411 19 1 -0.000005820 0.000005768 0.000003631 20 1 0.000000074 -0.000005553 0.000001078 21 1 0.000000830 -0.000001818 0.000000640 22 8 -0.000011178 0.000008255 0.000006288 23 1 0.000000627 -0.000001151 0.000000207 24 1 -0.000003354 -0.000000400 -0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085295 RMS 0.000023088 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080741 RMS 0.000011689 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00186 0.00221 0.00352 0.00621 Eigenvalues --- 0.01149 0.01271 0.01645 0.01931 0.02198 Eigenvalues --- 0.02298 0.02758 0.03172 0.03214 0.03393 Eigenvalues --- 0.04018 0.04102 0.04348 0.04421 0.05245 Eigenvalues --- 0.05736 0.06565 0.07506 0.07597 0.07911 Eigenvalues --- 0.08347 0.09169 0.09957 0.10505 0.11298 Eigenvalues --- 0.12105 0.12551 0.15917 0.16931 0.17580 Eigenvalues --- 0.17849 0.18564 0.19719 0.20700 0.21500 Eigenvalues --- 0.23305 0.24502 0.26062 0.26400 0.28713 Eigenvalues --- 0.29128 0.31349 0.32031 0.32234 0.32891 Eigenvalues --- 0.33422 0.33637 0.34355 0.34671 0.34843 Eigenvalues --- 0.35520 0.36436 0.36726 0.36865 0.38633 Eigenvalues --- 0.41082 0.43625 0.53870 0.65900 0.83573 Eigenvalues --- 0.87814 Angle between quadratic step and forces= 70.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040746 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85635 0.00000 0.00000 0.00002 0.00002 2.85637 R2 2.90255 -0.00001 0.00000 -0.00006 -0.00006 2.90249 R3 2.06583 0.00000 0.00000 0.00001 0.00001 2.06584 R4 2.08142 -0.00000 0.00000 -0.00000 -0.00000 2.08142 R5 2.87951 -0.00004 0.00000 -0.00021 -0.00021 2.87930 R6 2.29000 0.00001 0.00000 0.00004 0.00004 2.29004 R7 2.65876 0.00002 0.00000 0.00007 0.00007 2.65883 R8 2.62241 0.00001 0.00000 0.00006 0.00006 2.62247 R9 2.68133 -0.00003 0.00000 -0.00008 -0.00008 2.68126 R10 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R11 2.57105 0.00002 0.00000 0.00006 0.00006 2.57111 R12 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R13 2.80596 -0.00000 0.00000 -0.00013 -0.00013 2.80582 R14 2.05220 -0.00000 0.00000 -0.00001 -0.00001 2.05219 R15 2.83963 -0.00001 0.00000 -0.00020 -0.00020 2.83943 R16 3.04770 0.00008 0.00000 0.00111 0.00111 3.04881 R17 2.07747 -0.00001 0.00000 -0.00004 -0.00004 2.07743 R18 2.81859 0.00002 0.00000 0.00009 0.00009 2.81868 R19 2.90688 0.00000 0.00000 0.00004 0.00004 2.90692 R20 2.06971 -0.00001 0.00000 -0.00002 -0.00002 2.06969 R21 2.09101 -0.00001 0.00000 -0.00004 -0.00004 2.09097 R22 2.07208 -0.00000 0.00000 -0.00001 -0.00001 2.07208 R23 2.06589 -0.00000 0.00000 0.00000 0.00000 2.06589 R24 2.29236 0.00003 0.00000 -0.00007 -0.00007 2.29229 R25 2.28896 0.00007 0.00000 0.00002 0.00002 2.28899 A1 1.95422 0.00000 0.00000 0.00015 0.00015 1.95438 A2 1.88958 -0.00000 0.00000 -0.00006 -0.00006 1.88952 A3 1.87036 -0.00000 0.00000 -0.00005 -0.00005 1.87031 A4 1.96045 -0.00000 0.00000 -0.00004 -0.00004 1.96041 A5 1.92119 0.00000 0.00000 0.00006 0.00006 1.92125 A6 1.86360 -0.00000 0.00000 -0.00008 -0.00008 1.86352 A7 2.03311 0.00001 0.00000 0.00009 0.00009 2.03320 A8 2.18008 -0.00000 0.00000 -0.00012 -0.00012 2.17996 A9 2.06992 -0.00000 0.00000 0.00003 0.00003 2.06995 A10 2.05012 0.00000 0.00000 0.00003 0.00003 2.05015 A11 2.13002 0.00000 0.00000 0.00004 0.00004 2.13006 A12 2.10302 -0.00001 0.00000 -0.00007 -0.00007 2.10295 A13 2.15309 0.00000 0.00000 0.00004 0.00004 2.15314 A14 2.03220 -0.00000 0.00000 -0.00003 -0.00003 2.03217 A15 2.09789 -0.00000 0.00000 -0.00001 -0.00001 2.09788 A16 2.07437 0.00000 0.00000 0.00003 0.00003 2.07440 A17 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09252 A18 2.11560 -0.00000 0.00000 -0.00002 -0.00002 2.11559 A19 2.11606 -0.00001 0.00000 -0.00011 -0.00011 2.11595 A20 2.11960 -0.00000 0.00000 -0.00001 -0.00001 2.11959 A21 2.04745 0.00001 0.00000 0.00012 0.00012 2.04758 A22 2.05247 0.00001 0.00000 0.00019 0.00019 2.05266 A23 1.88378 -0.00000 0.00000 -0.00007 -0.00007 1.88371 A24 1.91889 -0.00000 0.00000 0.00012 0.00012 1.91901 A25 1.91148 -0.00000 0.00000 -0.00010 -0.00010 1.91138 A26 1.90431 -0.00001 0.00000 0.00012 0.00012 1.90444 A27 1.77197 -0.00000 0.00000 -0.00034 -0.00034 1.77163 A28 2.06433 -0.00000 0.00000 -0.00003 -0.00003 2.06430 A29 2.11263 -0.00000 0.00000 -0.00002 -0.00002 2.11262 A30 2.10537 0.00000 0.00000 0.00004 0.00004 2.10542 A31 1.97129 -0.00001 0.00000 -0.00004 -0.00004 1.97125 A32 1.92929 0.00000 0.00000 -0.00002 -0.00002 1.92927 A33 1.85181 0.00001 0.00000 0.00011 0.00011 1.85192 A34 1.95741 -0.00000 0.00000 -0.00010 -0.00010 1.95731 A35 1.91732 -0.00000 0.00000 0.00002 0.00002 1.91734 A36 1.82817 0.00000 0.00000 0.00005 0.00005 1.82822 A37 1.95281 0.00000 0.00000 0.00007 0.00007 1.95288 A38 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A39 1.92128 0.00000 0.00000 -0.00002 -0.00001 1.92127 A40 1.90429 0.00000 0.00000 -0.00002 -0.00002 1.90427 A41 1.90121 -0.00000 0.00000 -0.00005 -0.00005 1.90116 A42 1.86223 0.00000 0.00000 0.00001 0.00001 1.86224 A43 2.01310 -0.00002 0.00000 -0.00009 -0.00009 2.01301 A44 2.02394 -0.00000 0.00000 -0.00013 -0.00013 2.02381 A45 2.24612 0.00002 0.00000 0.00021 0.00021 2.24634 D1 0.57228 0.00000 0.00000 -0.00066 -0.00066 0.57162 D2 -2.58288 -0.00000 0.00000 -0.00086 -0.00086 -2.58374 D3 2.74288 0.00000 0.00000 -0.00065 -0.00065 2.74223 D4 -0.41228 -0.00000 0.00000 -0.00085 -0.00085 -0.41313 D5 -1.53601 -0.00000 0.00000 -0.00080 -0.00080 -1.53680 D6 1.59202 -0.00000 0.00000 -0.00099 -0.00099 1.59102 D7 -0.94246 -0.00000 0.00000 0.00041 0.00041 -0.94205 D8 1.17697 -0.00000 0.00000 0.00043 0.00043 1.17740 D9 -3.05910 0.00000 0.00000 0.00044 0.00044 -3.05867 D10 -3.07302 0.00000 0.00000 0.00041 0.00041 -3.07262 D11 -0.95359 0.00000 0.00000 0.00043 0.00043 -0.95316 D12 1.09352 0.00000 0.00000 0.00043 0.00043 1.09395 D13 1.13609 0.00000 0.00000 0.00049 0.00049 1.13658 D14 -3.02766 0.00000 0.00000 0.00051 0.00051 -3.02715 D15 -0.98055 0.00000 0.00000 0.00051 0.00051 -0.98004 D16 2.98636 0.00001 0.00000 0.00084 0.00084 2.98721 D17 -0.14637 -0.00000 0.00000 0.00060 0.00060 -0.14577 D18 -0.14255 0.00001 0.00000 0.00103 0.00103 -0.14152 D19 3.00790 0.00000 0.00000 0.00078 0.00078 3.00868 D20 -3.12074 -0.00000 0.00000 -0.00010 -0.00010 -3.12084 D21 0.01868 -0.00000 0.00000 -0.00008 -0.00008 0.01859 D22 0.01214 0.00000 0.00000 0.00014 0.00014 0.01228 D23 -3.13163 0.00000 0.00000 0.00016 0.00016 -3.13147 D24 -3.10118 0.00000 0.00000 -0.00026 -0.00026 -3.10145 D25 0.08439 0.00000 0.00000 -0.00019 -0.00019 0.08420 D26 0.04953 -0.00000 0.00000 -0.00052 -0.00052 0.04901 D27 -3.04808 -0.00000 0.00000 -0.00045 -0.00045 -3.04853 D28 -0.06860 0.00000 0.00000 0.00035 0.00035 -0.06826 D29 3.11234 0.00000 0.00000 0.00014 0.00014 3.11249 D30 3.07525 -0.00000 0.00000 0.00032 0.00032 3.07557 D31 -0.02699 -0.00000 0.00000 0.00012 0.00012 -0.02687 D32 0.05864 -0.00000 0.00000 -0.00041 -0.00041 0.05822 D33 -3.06937 -0.00000 0.00000 -0.00048 -0.00048 -3.06986 D34 -3.12285 -0.00000 0.00000 -0.00021 -0.00021 -3.12306 D35 0.03232 -0.00000 0.00000 -0.00028 -0.00028 0.03205 D36 0.00128 0.00000 0.00000 0.00004 0.00004 0.00132 D37 -2.17050 -0.00000 0.00000 0.00010 0.00010 -2.17040 D38 2.19406 0.00000 0.00000 0.00047 0.00047 2.19454 D39 3.12983 0.00000 0.00000 0.00011 0.00011 3.12994 D40 0.95806 -0.00000 0.00000 0.00016 0.00016 0.95822 D41 -0.96057 0.00000 0.00000 0.00054 0.00054 -0.96003 D42 -0.05605 0.00000 0.00000 0.00043 0.00043 -0.05562 D43 3.04175 0.00000 0.00000 0.00036 0.00036 3.04211 D44 2.10182 0.00001 0.00000 0.00039 0.00039 2.10221 D45 -1.08356 0.00001 0.00000 0.00031 0.00031 -1.08324 D46 -2.25599 0.00000 0.00000 0.00001 0.00001 -2.25599 D47 0.84181 0.00000 0.00000 -0.00007 -0.00007 0.84174 D48 0.29910 0.00001 0.00000 0.00052 0.00052 0.29962 D49 -2.83551 0.00001 0.00000 0.00052 0.00052 -2.83500 D50 -1.95497 -0.00000 0.00000 0.00040 0.00040 -1.95457 D51 1.19360 -0.00001 0.00000 0.00040 0.00040 1.19400 D52 2.31650 0.00000 0.00000 0.00047 0.00047 2.31696 D53 -0.81812 0.00000 0.00000 0.00046 0.00046 -0.81765 D54 -0.45421 -0.00000 0.00000 -0.00007 -0.00007 -0.45428 D55 -2.66338 0.00000 0.00000 0.00012 0.00012 -2.66326 D56 1.64721 -0.00000 0.00000 0.00001 0.00001 1.64722 D57 2.73239 0.00000 0.00000 0.00001 0.00001 2.73240 D58 0.52323 0.00001 0.00000 0.00020 0.00020 0.52342 D59 -1.44937 -0.00000 0.00000 0.00009 0.00009 -1.44928 D60 0.88080 -0.00000 0.00000 -0.00006 -0.00006 0.88074 D61 -1.24747 0.00000 0.00000 -0.00009 -0.00009 -1.24756 D62 3.00900 -0.00000 0.00000 -0.00006 -0.00006 3.00893 D63 3.07492 -0.00000 0.00000 -0.00020 -0.00020 3.07471 D64 0.94665 -0.00000 0.00000 -0.00024 -0.00024 0.94641 D65 -1.08007 -0.00000 0.00000 -0.00021 -0.00021 -1.08028 D66 -1.18277 -0.00000 0.00000 -0.00019 -0.00019 -1.18296 D67 2.97215 -0.00000 0.00000 -0.00022 -0.00022 2.97193 D68 0.94543 -0.00000 0.00000 -0.00019 -0.00019 0.94524 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002859 0.001800 NO RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-8.884081D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5115 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5359 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1014 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5237 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2118 -DE/DX = 0.0 ! ! R7 R(3,4) 1.407 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4189 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0888 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3606 -DE/DX = 0.0 ! ! R12 R(5,20) 1.0849 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4848 -DE/DX = 0.0 ! ! R14 R(6,19) 1.086 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5026 -DE/DX = 0.0 ! ! R16 R(7,15) 1.6134 -DE/DX = 0.0001 ! ! R17 R(7,18) 1.0993 -DE/DX = 0.0 ! ! R18 R(8,9) 1.4916 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5383 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0952 -DE/DX = 0.0 ! ! R21 R(9,14) 1.1065 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R24 R(15,16) 1.213 -DE/DX = 0.0 ! ! R25 R(15,17) 1.2113 -DE/DX = 0.0001 ! ! A1 A(2,1,10) 111.9776 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.2614 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.1606 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.3232 -DE/DX = 0.0 ! ! A5 A(10,1,24) 110.0795 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.7721 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4935 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.9024 -DE/DX = 0.0 ! ! A9 A(3,2,22) 118.5995 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.4648 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.0435 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4899 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.3656 -DE/DX = 0.0 ! ! A14 A(3,4,21) 116.4346 -DE/DX = 0.0 ! ! A15 A(5,4,21) 120.1998 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8544 -DE/DX = 0.0 ! ! A17 A(4,5,20) 119.8925 -DE/DX = 0.0 ! ! A18 A(6,5,20) 121.2141 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.2349 -DE/DX = 0.0 ! ! A20 A(5,6,19) 121.4433 -DE/DX = 0.0 ! ! A21 A(7,6,19) 117.3175 -DE/DX = 0.0 ! ! A22 A(6,7,8) 117.6086 -DE/DX = 0.0 ! ! A23 A(6,7,15) 107.9286 -DE/DX = 0.0 ! ! A24 A(6,7,18) 109.9509 -DE/DX = 0.0 ! ! A25 A(8,7,15) 109.514 -DE/DX = 0.0 ! ! A26 A(8,7,18) 109.1162 -DE/DX = 0.0 ! ! A27 A(15,7,18) 101.5071 -DE/DX = 0.0 ! ! A28 A(3,8,7) 118.2759 -DE/DX = 0.0 ! ! A29 A(3,8,9) 121.0439 -DE/DX = 0.0 ! ! A30 A(7,8,9) 120.6314 -DE/DX = 0.0 ! ! A31 A(8,9,10) 112.9441 -DE/DX = 0.0 ! ! A32 A(8,9,13) 110.539 -DE/DX = 0.0 ! ! A33 A(8,9,14) 106.1072 -DE/DX = 0.0 ! ! A34 A(10,9,13) 112.1456 -DE/DX = 0.0 ! ! A35 A(10,9,14) 109.8556 -DE/DX = 0.0 ! ! A36 A(13,9,14) 104.7494 -DE/DX = 0.0 ! ! A37 A(1,10,9) 111.8917 -DE/DX = 0.0 ! ! A38 A(1,10,11) 109.9884 -DE/DX = 0.0 ! ! A39 A(1,10,12) 110.0807 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.1068 -DE/DX = 0.0 ! ! A41 A(9,10,12) 108.9285 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.6984 -DE/DX = 0.0 ! ! A43 A(7,15,16) 115.3371 -DE/DX = 0.0 ! ! A44 A(7,15,17) 115.9559 -DE/DX = 0.0 ! ! A45 A(16,15,17) 128.7056 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 32.7516 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -148.0373 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 157.1181 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -23.6708 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -88.0523 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 91.1588 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -53.9755 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 67.4602 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -175.2487 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -176.048 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -54.6123 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 62.6788 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 65.1213 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -173.443 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -56.1519 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 171.1544 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -8.3522 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) -8.1087 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) 172.3847 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.811 -DE/DX = 0.0 ! ! D21 D(2,3,4,21) 1.0653 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.7037 -DE/DX = 0.0 ! ! D23 D(8,3,4,21) -179.4201 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -177.6999 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 4.8242 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 2.8082 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -174.6678 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -3.9109 -DE/DX = 0.0 ! ! D29 D(3,4,5,20) 178.3323 -DE/DX = 0.0 ! ! D30 D(21,4,5,6) 176.2173 -DE/DX = 0.0 ! ! D31 D(21,4,5,20) -1.5395 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 3.336 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) -175.8899 -DE/DX = 0.0 ! ! D34 D(20,5,6,7) -178.9379 -DE/DX = 0.0 ! ! D35 D(20,5,6,19) 1.8362 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.0757 -DE/DX = 0.0 ! ! D37 D(5,6,7,15) -124.3548 -DE/DX = 0.0 ! ! D38 D(5,6,7,18) 125.7377 -DE/DX = 0.0 ! ! D39 D(19,6,7,8) 179.3324 -DE/DX = 0.0 ! ! D40 D(19,6,7,15) 54.9019 -DE/DX = 0.0 ! ! D41 D(19,6,7,18) -55.0056 -DE/DX = 0.0 ! ! D42 D(6,7,8,3) -3.1868 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) 174.3 -DE/DX = 0.0 ! ! D44 D(15,7,8,3) 120.448 -DE/DX = 0.0 ! ! D45 D(15,7,8,9) -62.0652 -DE/DX = 0.0 ! ! D46 D(18,7,8,3) -129.2584 -DE/DX = 0.0 ! ! D47 D(18,7,8,9) 48.2283 -DE/DX = 0.0 ! ! D48 D(6,7,15,16) 17.1671 -DE/DX = 0.0 ! ! D49 D(6,7,15,17) -162.4333 -DE/DX = 0.0 ! ! D50 D(8,7,15,16) -111.9883 -DE/DX = 0.0 ! ! D51 D(8,7,15,17) 68.4113 -DE/DX = 0.0 ! ! D52 D(18,7,15,16) 132.7523 -DE/DX = 0.0 ! ! D53 D(18,7,15,17) -46.8481 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -26.0284 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -152.5935 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 94.379 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 156.555 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 29.9899 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -83.0376 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 50.4627 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -71.48 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 172.3991 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 176.168 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 54.2253 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -61.8955 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -67.7784 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 170.2789 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 54.1581 -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 0.169950D+01 0.431971D+01 0.144090D+02 x 0.475012D+00 0.120736D+01 0.402732D+01 y 0.149579D+01 0.380193D+01 0.126819D+02 z 0.652137D+00 0.165757D+01 0.552905D+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 0.121379D+03 0.179865D+02 0.200127D+02 aniso 0.753628D+02 0.111676D+02 0.124256D+02 xx 0.147654D+03 0.218800D+02 0.243448D+02 yx -0.112917D+02 -0.167326D+01 -0.186176D+01 yy 0.730031D+02 0.108179D+02 0.120366D+02 zx 0.215954D+01 0.320011D+00 0.356060D+00 zy -0.122045D+01 -0.180852D+00 -0.201225D+00 zz 0.143480D+03 0.212616D+02 0.236567D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11422972 0.16013501 -0.03065678 6 -0.94278528 -2.47130754 0.70942008 6 1.00617184 -4.09622204 2.07059518 6 0.17665661 -6.40447160 3.09670634 6 1.77740279 -8.07677939 4.44968496 6 4.27691170 -7.50960728 4.65228476 6 5.31633147 -5.12089752 3.60966359 6 3.50710431 -3.34929683 2.32451045 6 4.36280520 -0.81194082 1.44470488 6 2.71026282 0.26367072 -0.69120565 1 3.07050544 -0.80346860 -2.43044788 1 3.28084907 2.21415568 -1.06260012 1 6.36746408 -0.85907126 0.93206154 1 4.26989953 0.44269585 3.11490859 7 7.57433925 -5.83795952 1.69244671 8 7.60543637 -8.01812293 0.98474883 8 9.01631923 -4.14095821 1.16306953 1 6.34236869 -4.08807553 5.09169127 1 5.59574988 -8.79314582 5.56041838 1 1.01304795 -9.80700807 5.24027002 1 -1.80553642 -6.87528586 2.80876187 8 -3.02260604 -3.34789756 0.32209458 1 -1.30874414 0.80055981 -1.58970843 1 -0.51613184 1.40806591 1.58595960 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.169950D+01 0.431971D+01 0.144090D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.169950D+01 0.431971D+01 0.144090D+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 0.121379D+03 0.179865D+02 0.200127D+02 aniso 0.753628D+02 0.111676D+02 0.124256D+02 xx 0.147496D+03 0.218567D+02 0.243188D+02 yx -0.195843D+01 -0.290210D+00 -0.322902D+00 yy 0.133345D+03 0.197597D+02 0.219857D+02 zx 0.430879D+01 0.638497D+00 0.710424D+00 zy -0.270731D+02 -0.401181D+01 -0.446375D+01 zz 0.832954D+02 0.123431D+02 0.137336D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\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 4\\1,1\C,-0.0766344215,0.03376 87366,-0.0639123199\C,-0.1333135125,-0.1565426669,1.4345001632\C,1.193 9961727,-0.0844267789,2.1794342602\C,1.1487388353,-0.0661460851,3.5855 436381\C,2.3054325878,0.0238715801,4.4023889268\C,3.5300488607,0.01519 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SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 53 minutes 41.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 29.2 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 11:05:02 2021.