Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/572032/Gau-17122.inp" -scrdir="/scratch/webmo-13362/572032/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17123. 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 -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 C 8 B8 3 A7 4 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 9 B12 10 A11 1 D10 0 H 9 B13 10 A12 1 D11 0 H 7 B14 8 A13 3 D12 0 H 6 B15 5 A14 4 D13 0 N 5 B16 6 A15 7 D14 0 O 17 B17 5 A16 6 D15 0 O 17 B18 5 A17 6 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 1.5162 B2 1.36289 B3 1.56435 B4 1.60205 B5 1.50684 B6 1.34182 B7 1.34488 B8 1.51568 B9 1.5298 B10 1.1173 B11 1.11737 B12 1.11695 B13 1.11613 B14 1.10344 B15 1.1039 B16 1.51853 B17 1.221 B18 1.22582 B19 1.1168 B20 1.09642 B21 1.20748 B22 1.11576 B23 1.11593 A1 123.15122 A2 120.14413 A3 117.36985 A4 107.35055 A5 125.24454 A6 119.63429 A7 121.67669 A8 110.74757 A9 109.83207 A10 110.86281 A11 108.11832 A12 110.45495 A13 117.6964 A14 116.2121 A15 110.43204 A16 110.17705 A17 118.83144 A18 108.35205 A19 119.69824 A20 114.01444 A21 110.17929 A22 108.30089 D1 178.42319 D2 164.98076 D3 21.81397 D4 -14.27812 D5 -19.67922 D6 -173.91205 D7 23.1413 D8 68.69138 D9 -172.88778 D10 177.20923 D11 -65.69628 D12 -176.88252 D13 168.26734 D14 108.58101 D15 -111.15951 D16 75.60978 D17 -131.53335 D18 -151.81521 D19 -1.20321 D20 144.75253 D21 -98.07572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 estimate D2E/DX2 ! ! R2 R(1,10) 1.5298 estimate D2E/DX2 ! ! R3 R(1,23) 1.1158 estimate D2E/DX2 ! ! R4 R(1,24) 1.1159 estimate D2E/DX2 ! ! R5 R(2,3) 1.3629 estimate D2E/DX2 ! ! R6 R(2,22) 1.2075 estimate D2E/DX2 ! ! R7 R(3,4) 1.5643 estimate D2E/DX2 ! ! R8 R(3,8) 1.3449 estimate D2E/DX2 ! ! R9 R(4,5) 1.602 estimate D2E/DX2 ! ! R10 R(4,21) 1.0964 estimate D2E/DX2 ! ! R11 R(5,6) 1.5068 estimate D2E/DX2 ! ! R12 R(5,17) 1.5185 estimate D2E/DX2 ! ! R13 R(5,20) 1.1168 estimate D2E/DX2 ! ! R14 R(6,7) 1.3418 estimate D2E/DX2 ! ! R15 R(6,16) 1.1039 estimate D2E/DX2 ! ! R16 R(7,8) 1.3478 estimate D2E/DX2 ! ! R17 R(7,15) 1.1034 estimate D2E/DX2 ! ! R18 R(8,9) 1.5157 estimate D2E/DX2 ! ! R19 R(9,10) 1.5294 estimate D2E/DX2 ! ! R20 R(9,13) 1.117 estimate D2E/DX2 ! ! R21 R(9,14) 1.1161 estimate D2E/DX2 ! ! R22 R(10,11) 1.1173 estimate D2E/DX2 ! ! R23 R(10,12) 1.1174 estimate D2E/DX2 ! ! R24 R(17,18) 1.221 estimate D2E/DX2 ! ! R25 R(17,19) 1.2258 estimate D2E/DX2 ! ! A1 A(2,1,10) 110.7476 estimate D2E/DX2 ! ! A2 A(2,1,23) 110.1793 estimate D2E/DX2 ! ! A3 A(2,1,24) 108.3009 estimate D2E/DX2 ! ! A4 A(10,1,23) 109.7473 estimate D2E/DX2 ! ! A5 A(10,1,24) 110.4212 estimate D2E/DX2 ! ! A6 A(23,1,24) 107.3753 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.1512 estimate D2E/DX2 ! ! A8 A(1,2,22) 122.8332 estimate D2E/DX2 ! ! A9 A(3,2,22) 114.0144 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.1441 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.057 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.6343 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.3699 estimate D2E/DX2 ! ! A14 A(3,4,21) 122.6073 estimate D2E/DX2 ! ! A15 A(5,4,21) 119.6982 estimate D2E/DX2 ! ! A16 A(4,5,6) 107.3505 estimate D2E/DX2 ! ! A17 A(4,5,17) 112.408 estimate D2E/DX2 ! ! A18 A(4,5,20) 108.7228 estimate D2E/DX2 ! ! A19 A(6,5,17) 110.432 estimate D2E/DX2 ! ! A20 A(6,5,20) 108.352 estimate D2E/DX2 ! ! A21 A(17,5,20) 109.4668 estimate D2E/DX2 ! ! A22 A(5,6,7) 125.2445 estimate D2E/DX2 ! ! A23 A(5,6,16) 116.2121 estimate D2E/DX2 ! ! A24 A(7,6,16) 118.4962 estimate D2E/DX2 ! ! A25 A(6,7,8) 126.1095 estimate D2E/DX2 ! ! A26 A(6,7,15) 116.1881 estimate D2E/DX2 ! ! A27 A(8,7,15) 117.6964 estimate D2E/DX2 ! ! A28 A(3,8,7) 120.4466 estimate D2E/DX2 ! ! A29 A(3,8,9) 121.6767 estimate D2E/DX2 ! ! A30 A(7,8,9) 117.876 estimate D2E/DX2 ! ! A31 A(8,9,10) 110.709 estimate D2E/DX2 ! ! A32 A(8,9,13) 111.324 estimate D2E/DX2 ! ! A33 A(8,9,14) 108.9085 estimate D2E/DX2 ! ! A34 A(10,9,13) 108.1183 estimate D2E/DX2 ! ! A35 A(10,9,14) 110.455 estimate D2E/DX2 ! ! A36 A(13,9,14) 107.2717 estimate D2E/DX2 ! ! A37 A(1,10,9) 108.1979 estimate D2E/DX2 ! ! A38 A(1,10,11) 109.8321 estimate D2E/DX2 ! ! A39 A(1,10,12) 110.8628 estimate D2E/DX2 ! ! A40 A(9,10,11) 109.4027 estimate D2E/DX2 ! ! A41 A(9,10,12) 111.2265 estimate D2E/DX2 ! ! A42 A(11,10,12) 107.3099 estimate D2E/DX2 ! ! A43 A(5,17,18) 110.177 estimate D2E/DX2 ! ! A44 A(5,17,19) 118.8314 estimate D2E/DX2 ! ! A45 A(18,17,19) 130.5578 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 23.1413 estimate D2E/DX2 ! ! D2 D(10,1,2,22) -157.2648 estimate D2E/DX2 ! ! D3 D(23,1,2,3) 144.7525 estimate D2E/DX2 ! ! D4 D(23,1,2,22) -35.6536 estimate D2E/DX2 ! ! D5 D(24,1,2,3) -98.0757 estimate D2E/DX2 ! ! D6 D(24,1,2,22) 81.5181 estimate D2E/DX2 ! ! D7 D(2,1,10,9) -50.6693 estimate D2E/DX2 ! ! D8 D(2,1,10,11) 68.6914 estimate D2E/DX2 ! ! D9 D(2,1,10,12) -172.8878 estimate D2E/DX2 ! ! D10 D(23,1,10,9) -172.5343 estimate D2E/DX2 ! ! D11 D(23,1,10,11) -53.1736 estimate D2E/DX2 ! ! D12 D(23,1,10,12) 65.2473 estimate D2E/DX2 ! ! D13 D(24,1,10,9) 69.2871 estimate D2E/DX2 ! ! D14 D(24,1,10,11) -171.3522 estimate D2E/DX2 ! ! D15 D(24,1,10,12) -52.9313 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 178.4232 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 3.103 estimate D2E/DX2 ! ! D18 D(22,2,3,4) -1.2032 estimate D2E/DX2 ! ! D19 D(22,2,3,8) -176.5234 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 164.9808 estimate D2E/DX2 ! ! D21 D(2,3,4,21) -21.5895 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -19.6792 estimate D2E/DX2 ! ! D23 D(8,3,4,21) 153.7505 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -178.8751 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 1.4321 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 5.7807 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -173.912 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 21.814 estimate D2E/DX2 ! ! D29 D(3,4,5,17) -99.8163 estimate D2E/DX2 ! ! D30 D(3,4,5,20) 138.8266 estimate D2E/DX2 ! ! D31 D(21,4,5,6) -151.8152 estimate D2E/DX2 ! ! D32 D(21,4,5,17) 86.5545 estimate D2E/DX2 ! ! D33 D(21,4,5,20) -34.8026 estimate D2E/DX2 ! ! D34 D(4,5,6,7) -14.2781 estimate D2E/DX2 ! ! D35 D(4,5,6,16) 168.2673 estimate D2E/DX2 ! ! D36 D(17,5,6,7) 108.581 estimate D2E/DX2 ! ! D37 D(17,5,6,16) -68.8735 estimate D2E/DX2 ! ! D38 D(20,5,6,7) -131.5334 estimate D2E/DX2 ! ! D39 D(20,5,6,16) 51.0121 estimate D2E/DX2 ! ! D40 D(4,5,17,18) 8.6975 estimate D2E/DX2 ! ! D41 D(4,5,17,19) -164.5332 estimate D2E/DX2 ! ! D42 D(6,5,17,18) -111.1595 estimate D2E/DX2 ! ! D43 D(6,5,17,19) 75.6098 estimate D2E/DX2 ! ! D44 D(20,5,17,18) 129.6285 estimate D2E/DX2 ! ! D45 D(20,5,17,19) -43.6022 estimate D2E/DX2 ! ! D46 D(5,6,7,8) 1.4626 estimate D2E/DX2 ! ! D47 D(5,6,7,15) -177.6218 estimate D2E/DX2 ! ! D48 D(16,6,7,8) 178.864 estimate D2E/DX2 ! ! D49 D(16,6,7,15) -0.2203 estimate D2E/DX2 ! ! D50 D(6,7,8,3) 4.0454 estimate D2E/DX2 ! ! D51 D(6,7,8,9) -176.2503 estimate D2E/DX2 ! ! D52 D(15,7,8,3) -176.8825 estimate D2E/DX2 ! ! D53 D(15,7,8,9) 2.8217 estimate D2E/DX2 ! ! D54 D(3,8,9,10) -31.785 estimate D2E/DX2 ! ! D55 D(3,8,9,13) -152.0813 estimate D2E/DX2 ! ! D56 D(3,8,9,14) 89.8441 estimate D2E/DX2 ! ! D57 D(7,8,9,10) 148.5146 estimate D2E/DX2 ! ! D58 D(7,8,9,13) 28.2184 estimate D2E/DX2 ! ! D59 D(7,8,9,14) -89.8562 estimate D2E/DX2 ! ! D60 D(8,9,10,1) 55.0185 estimate D2E/DX2 ! ! D61 D(8,9,10,11) -64.6128 estimate D2E/DX2 ! ! D62 D(8,9,10,12) 177.0139 estimate D2E/DX2 ! ! D63 D(13,9,10,1) 177.2092 estimate D2E/DX2 ! ! D64 D(13,9,10,11) 57.578 estimate D2E/DX2 ! ! D65 D(13,9,10,12) -60.7953 estimate D2E/DX2 ! ! D66 D(14,9,10,1) -65.6963 estimate D2E/DX2 ! ! D67 D(14,9,10,11) 174.6725 estimate D2E/DX2 ! ! D68 D(14,9,10,12) 56.2992 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 1.516198 3 6 0 1.141052 0.000000 2.261494 4 6 0 1.059267 0.037225 3.823258 5 6 0 2.387289 -0.332784 4.639354 6 6 0 3.557479 -0.117914 3.714671 7 6 0 3.474599 0.040735 2.384846 8 6 0 2.340630 0.063010 1.656716 9 6 0 2.467853 0.167450 0.150003 10 6 0 1.315488 -0.562224 -0.541935 11 1 0 1.381041 -1.655104 -0.319049 12 1 0 1.370976 -0.445353 -1.651788 13 1 0 3.426858 -0.279017 -0.208555 14 1 0 2.476010 1.245645 -0.138417 15 1 0 4.431891 0.147771 1.846593 16 1 0 4.557578 -0.135426 4.181672 17 7 0 2.372285 -1.762051 5.152102 18 8 0 1.422958 -2.368505 4.681111 19 8 0 3.174318 -2.087062 6.020290 20 1 0 2.486228 0.370738 5.501046 21 1 0 0.175957 0.402867 4.360099 22 8 0 -1.014563 0.007192 2.170889 23 1 0 -0.855274 -0.604391 -0.384892 24 1 0 -0.148838 1.048979 -0.350410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516198 0.000000 3 C 2.533052 1.362889 0.000000 4 C 3.967460 2.538890 1.564347 0.000000 5 C 5.228146 3.945124 2.705194 1.602050 0.000000 6 C 5.144739 4.183640 2.822189 2.505379 1.506836 7 C 4.214498 3.581766 2.337161 2.811205 2.530725 8 C 2.868314 2.345691 1.344885 2.517233 3.009146 9 C 2.478072 2.825744 2.499367 3.936227 4.517854 10 C 1.529803 2.506494 2.864566 4.413604 5.295957 11 H 2.179090 2.831037 3.075088 4.486226 5.229420 12 H 2.192332 3.480524 3.945248 5.505105 6.373699 13 H 3.444517 3.846554 3.376967 4.686258 4.958409 14 H 2.775143 3.228004 3.015513 4.377478 5.032535 15 H 4.803478 4.446645 3.320181 3.910757 3.494402 16 H 6.186780 5.281535 3.921490 3.520860 2.226786 17 N 5.939420 4.685334 3.602273 2.593691 1.518532 18 O 5.435754 4.201345 3.397622 2.579868 2.252962 19 O 7.118709 5.892281 4.755896 3.716582 2.367253 20 H 6.048164 4.711453 3.527271 2.227649 1.116801 21 H 4.382205 2.877679 2.344749 1.096416 2.347159 22 O 2.396278 1.207481 2.157530 2.651791 4.216812 23 H 1.115762 2.170467 3.369565 4.667512 5.985904 24 H 1.115929 2.146330 3.096161 4.461241 5.765324 6 7 8 9 10 6 C 0.000000 7 C 1.341817 0.000000 8 C 2.397631 1.347797 0.000000 9 C 3.738392 2.454408 1.515677 0.000000 10 C 4.831421 3.686647 2.505175 1.529427 0.000000 11 H 4.834328 3.817054 2.788615 2.173217 1.117301 12 H 5.804041 4.577764 3.484948 2.196615 1.117368 13 H 3.928704 2.613475 2.185431 1.116954 2.156207 14 H 4.227901 2.969148 2.153939 1.116135 2.185871 15 H 2.079639 1.103440 2.101573 2.595428 3.990128 16 H 1.103900 2.105341 3.365953 4.551159 5.745065 17 N 2.484770 3.481787 3.943294 5.362192 5.914259 18 O 3.248900 3.909796 3.987650 5.296585 5.527604 19 O 3.056181 4.223049 4.935446 6.327890 6.988789 20 H 2.139508 3.285800 3.859374 5.354935 6.225646 21 H 3.481736 3.861839 3.479884 4.799283 5.124438 22 O 4.827265 4.494383 3.394821 4.029502 3.621158 23 H 6.042803 5.180294 3.850635 3.453263 2.176844 24 H 5.623461 4.650536 3.346363 2.806168 2.185614 11 12 13 14 15 11 H 0.000000 12 H 1.799942 0.000000 13 H 2.468033 2.517387 0.000000 14 H 3.105790 2.524058 1.798228 0.000000 15 H 4.153077 4.686114 2.327203 2.995172 0.000000 16 H 5.714570 6.654303 4.535774 4.990336 2.355546 17 N 5.561249 7.002087 5.661109 6.086590 4.337717 18 O 5.050970 6.618673 5.682465 6.115460 4.839403 19 O 6.602246 8.050344 6.490864 7.037346 4.898543 20 H 6.260909 7.285110 5.822930 5.706935 4.146124 21 H 5.251847 6.187918 5.648533 5.122222 4.949319 22 O 3.834310 4.528626 5.046770 4.364717 5.457910 23 H 2.471727 2.566420 4.298095 3.818487 5.787865 24 H 3.107021 2.497289 3.816975 2.640729 5.159658 16 17 18 19 20 16 H 0.000000 17 N 2.891911 0.000000 18 O 3.880970 1.221000 0.000000 19 O 3.017087 1.225822 2.222582 0.000000 20 H 2.507477 2.164147 3.050621 2.604585 0.000000 21 H 4.418167 3.184022 3.055906 4.236290 2.576848 22 O 5.925567 4.846503 4.229262 6.062220 4.845374 23 H 7.097353 6.512727 5.828106 7.711179 6.838185 24 H 6.640252 6.673499 6.282192 7.839894 6.453148 21 22 23 24 21 H 0.000000 22 O 2.523200 0.000000 23 H 4.959127 2.632759 0.000000 24 H 4.765694 2.862122 1.798298 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.122450 -0.672505 0.226900 2 6 0 1.756738 -1.150388 -0.226216 3 6 0 0.693202 -0.315102 -0.395493 4 6 0 -0.675557 -0.878659 -0.901539 5 6 0 -1.965380 0.056050 -0.730542 6 6 0 -1.477647 1.476157 -0.604184 7 6 0 -0.209197 1.840557 -0.361865 8 6 0 0.842357 1.009731 -0.218617 9 6 0 2.183527 1.619083 0.138077 10 6 0 3.009141 0.650624 0.986367 11 1 0 2.495657 0.483475 1.964506 12 1 0 4.020798 1.069413 1.209251 13 1 0 2.058312 2.566843 0.715709 14 1 0 2.726805 1.873892 -0.803027 15 1 0 -0.024993 2.923561 -0.258183 16 1 0 -2.246710 2.264420 -0.680205 17 7 0 -2.801587 -0.326763 0.477825 18 8 0 -2.212062 -1.156575 1.152150 19 8 0 -3.945586 0.104722 0.565724 20 1 0 -2.588752 -0.020793 -1.653986 21 1 0 -0.758409 -1.823330 -1.451866 22 8 0 1.517670 -2.307253 -0.476254 23 1 0 3.602641 -1.440942 0.877934 24 1 0 3.767772 -0.549638 -0.675187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3654801 0.4840329 0.4053511 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 878.2352061085 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 6.06D-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 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.016866365 A.U. after 22 cycles NFock= 22 Conv=0.73D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.37516 -19.36844 -19.29262 -14.76201 -10.48815 Alpha occ. eigenvalues -- -10.46435 -10.42955 -10.42556 -10.42417 -10.40873 Alpha occ. eigenvalues -- -10.38990 -10.37309 -10.34711 -10.34245 -1.40934 Alpha occ. eigenvalues -- -1.24681 -1.20995 -1.08577 -1.02588 -0.97180 Alpha occ. eigenvalues -- -0.95020 -0.89939 -0.87279 -0.82863 -0.79361 Alpha occ. eigenvalues -- -0.77762 -0.74021 -0.72690 -0.70669 -0.69529 Alpha occ. eigenvalues -- -0.68519 -0.66884 -0.64988 -0.63551 -0.62090 Alpha occ. eigenvalues -- -0.60281 -0.59067 -0.58341 -0.57716 -0.57373 Alpha occ. eigenvalues -- -0.55352 -0.51629 -0.51264 -0.49499 -0.49067 Alpha occ. eigenvalues -- -0.48938 -0.48024 -0.47795 -0.44073 -0.40426 Alpha virt. eigenvalues -- -0.34214 -0.25871 -0.24122 -0.14670 -0.09405 Alpha virt. eigenvalues -- -0.08454 -0.06685 -0.04963 -0.03771 -0.02676 Alpha virt. eigenvalues -- -0.02539 -0.01509 -0.00342 0.00972 0.02704 Alpha virt. eigenvalues -- 0.02770 0.03563 0.04388 0.06072 0.06118 Alpha virt. eigenvalues -- 0.08097 0.09163 0.10202 0.13651 0.17161 Alpha virt. eigenvalues -- 0.19851 0.22042 0.23856 0.27152 0.29913 Alpha virt. eigenvalues -- 0.30962 0.32082 0.33746 0.34505 0.36256 Alpha virt. eigenvalues -- 0.37326 0.38136 0.39251 0.39374 0.41507 Alpha virt. eigenvalues -- 0.42609 0.43886 0.44769 0.46621 0.49706 Alpha virt. eigenvalues -- 0.49979 0.50362 0.51342 0.52468 0.54498 Alpha virt. eigenvalues -- 0.55371 0.58066 0.58732 0.60069 0.61742 Alpha virt. eigenvalues -- 0.62609 0.63434 0.64489 0.66142 0.66855 Alpha virt. eigenvalues -- 0.67571 0.68151 0.69459 0.70059 0.71583 Alpha virt. eigenvalues -- 0.72778 0.73583 0.74609 0.75255 0.77849 Alpha virt. eigenvalues -- 0.78494 0.78825 0.80063 0.83129 0.83630 Alpha virt. eigenvalues -- 0.87609 0.88569 0.91128 0.91286 0.92441 Alpha virt. eigenvalues -- 0.95205 0.96241 0.97778 1.03095 1.04208 Alpha virt. eigenvalues -- 1.07428 1.10333 1.11249 1.17158 1.19550 Alpha virt. eigenvalues -- 1.20297 1.22742 1.23565 1.26852 1.30773 Alpha virt. eigenvalues -- 1.31376 1.32041 1.37877 1.39069 1.42866 Alpha virt. eigenvalues -- 1.45247 1.47813 1.49958 1.51368 1.52761 Alpha virt. eigenvalues -- 1.55608 1.57368 1.58537 1.60524 1.61843 Alpha virt. eigenvalues -- 1.63722 1.64573 1.65563 1.68206 1.68933 Alpha virt. eigenvalues -- 1.70731 1.70886 1.73366 1.74093 1.75854 Alpha virt. eigenvalues -- 1.76826 1.79470 1.79816 1.83166 1.84366 Alpha virt. eigenvalues -- 1.85916 1.86666 1.89228 1.91621 1.93272 Alpha virt. eigenvalues -- 1.97837 1.98141 2.00387 2.04270 2.04873 Alpha virt. eigenvalues -- 2.06990 2.10745 2.13668 2.14927 2.19280 Alpha virt. eigenvalues -- 2.19878 2.21070 2.25653 2.29500 2.32449 Alpha virt. eigenvalues -- 2.34678 2.36819 2.38719 2.39893 2.40427 Alpha virt. eigenvalues -- 2.45126 2.49641 2.51245 2.51942 2.54376 Alpha virt. eigenvalues -- 2.56484 2.60308 2.67839 2.68921 2.72612 Alpha virt. eigenvalues -- 2.77287 2.82112 2.86345 2.88066 3.09308 Alpha virt. eigenvalues -- 3.16315 3.47616 3.65788 3.69784 3.81057 Alpha virt. eigenvalues -- 3.91306 3.98381 4.01612 4.04457 4.16913 Alpha virt. eigenvalues -- 4.21819 4.26863 4.33821 4.42815 4.55395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335278 0.364088 -0.147845 0.007607 0.000003 -0.000035 2 C 0.364088 4.526956 0.271345 -0.040611 0.003777 -0.000265 3 C -0.147845 0.271345 5.285377 0.388803 -0.015651 -0.042402 4 C 0.007607 -0.040611 0.388803 5.181495 0.252682 -0.036210 5 C 0.000003 0.003777 -0.015651 0.252682 5.382435 0.306587 6 C -0.000035 -0.000265 -0.042402 -0.036210 0.306587 5.037199 7 C 0.000877 0.010640 -0.011752 -0.035069 -0.032523 0.546600 8 C -0.015275 -0.012310 0.401842 -0.043529 -0.020612 -0.001900 9 C -0.046935 -0.027139 -0.067278 0.005690 -0.000224 0.009054 10 C 0.296202 -0.025371 0.006466 -0.000499 -0.000008 -0.000315 11 H -0.038270 -0.003576 0.001823 -0.000109 -0.000002 -0.000002 12 H -0.023266 0.002686 0.000112 0.000011 0.000000 0.000002 13 H 0.004380 0.000367 0.002924 -0.000069 -0.000002 0.000566 14 H -0.002969 -0.000216 -0.000877 -0.000310 0.000001 -0.000398 15 H 0.000018 -0.000121 0.006015 -0.000097 0.004966 -0.042923 16 H 0.000000 0.000006 0.000261 0.003534 -0.042461 0.357265 17 N -0.000001 -0.000044 -0.000460 -0.019383 0.194112 -0.034963 18 O 0.000002 0.000013 -0.001216 0.011596 -0.113977 0.000888 19 O -0.000000 0.000001 -0.000024 0.002804 -0.095737 0.003705 20 H 0.000001 -0.000061 0.001368 -0.028458 0.353399 -0.029048 21 H 0.000132 -0.003663 -0.017993 0.348287 -0.028673 0.002155 22 O -0.077908 0.553379 -0.104378 0.007317 0.000930 -0.000000 23 H 0.362134 -0.019871 0.004643 -0.000102 0.000001 -0.000000 24 H 0.358912 -0.025312 0.003283 -0.000212 -0.000001 0.000002 7 8 9 10 11 12 1 C 0.000877 -0.015275 -0.046935 0.296202 -0.038270 -0.023266 2 C 0.010640 -0.012310 -0.027139 -0.025371 -0.003576 0.002686 3 C -0.011752 0.401842 -0.067278 0.006466 0.001823 0.000112 4 C -0.035069 -0.043529 0.005690 -0.000499 -0.000109 0.000011 5 C -0.032523 -0.020612 -0.000224 -0.000008 -0.000002 0.000000 6 C 0.546600 -0.001900 0.009054 -0.000315 -0.000002 0.000002 7 C 4.965642 0.428760 -0.065122 0.003116 -0.000260 -0.000101 8 C 0.428760 4.796828 0.363011 -0.031214 -0.004404 0.003866 9 C -0.065122 0.363011 5.235107 0.323054 -0.042679 -0.026170 10 C 0.003116 -0.031214 0.323054 5.098839 0.384791 0.373414 11 H -0.000260 -0.004404 -0.042679 0.384791 0.544310 -0.026413 12 H -0.000101 0.003866 -0.026170 0.373414 -0.026413 0.506923 13 H -0.003082 -0.035518 0.372089 -0.033979 -0.002813 -0.001492 14 H -0.002135 -0.022844 0.351975 -0.027488 0.004385 -0.004316 15 H 0.366917 -0.039895 -0.008981 0.000326 0.000001 -0.000007 16 H -0.017873 0.003818 -0.000146 0.000001 0.000000 -0.000000 17 N 0.000908 -0.001039 0.000002 0.000000 -0.000000 -0.000000 18 O 0.000777 -0.000573 -0.000000 -0.000001 0.000000 -0.000000 19 O 0.000408 -0.000008 -0.000000 -0.000000 0.000000 0.000000 20 H 0.001207 0.000225 0.000007 -0.000000 0.000000 0.000000 21 H 0.000384 0.002467 -0.000068 -0.000002 -0.000000 0.000000 22 O -0.000322 0.009248 0.000371 0.002866 -0.000004 -0.000045 23 H 0.000002 -0.000058 0.004451 -0.030657 -0.003345 -0.001468 24 H -0.000050 -0.000597 -0.002610 -0.035692 0.004408 -0.004697 13 14 15 16 17 18 1 C 0.004380 -0.002969 0.000018 0.000000 -0.000001 0.000002 2 C 0.000367 -0.000216 -0.000121 0.000006 -0.000044 0.000013 3 C 0.002924 -0.000877 0.006015 0.000261 -0.000460 -0.001216 4 C -0.000069 -0.000310 -0.000097 0.003534 -0.019383 0.011596 5 C -0.000002 0.000001 0.004966 -0.042461 0.194112 -0.113977 6 C 0.000566 -0.000398 -0.042923 0.357265 -0.034963 0.000888 7 C -0.003082 -0.002135 0.366917 -0.017873 0.000908 0.000777 8 C -0.035518 -0.022844 -0.039895 0.003818 -0.001039 -0.000573 9 C 0.372089 0.351975 -0.008981 -0.000146 0.000002 -0.000000 10 C -0.033979 -0.027488 0.000326 0.000001 0.000000 -0.000001 11 H -0.002813 0.004385 0.000001 0.000000 -0.000000 0.000000 12 H -0.001492 -0.004316 -0.000007 -0.000000 -0.000000 -0.000000 13 H 0.501262 -0.020534 0.004586 -0.000007 0.000001 0.000000 14 H -0.020534 0.494518 0.000666 0.000002 -0.000000 0.000000 15 H 0.004586 0.000666 0.504397 -0.006145 -0.000023 0.000001 16 H -0.000007 0.000002 -0.006145 0.460544 -0.001135 0.000067 17 N 0.000001 -0.000000 -0.000023 -0.001135 5.805047 0.291434 18 O 0.000000 0.000000 0.000001 0.000067 0.291434 8.190339 19 O -0.000000 0.000000 0.000001 0.002987 0.272653 -0.075957 20 H -0.000000 0.000001 -0.000097 -0.002358 -0.020842 0.002233 21 H 0.000001 0.000002 0.000008 -0.000073 0.000333 -0.000242 22 O 0.000003 -0.000014 0.000001 0.000000 -0.000010 -0.000005 23 H -0.000134 -0.000017 -0.000000 0.000000 0.000000 0.000000 24 H -0.000020 0.004377 -0.000001 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000001 0.000132 -0.077908 0.362134 0.358912 2 C 0.000001 -0.000061 -0.003663 0.553379 -0.019871 -0.025312 3 C -0.000024 0.001368 -0.017993 -0.104378 0.004643 0.003283 4 C 0.002804 -0.028458 0.348287 0.007317 -0.000102 -0.000212 5 C -0.095737 0.353399 -0.028673 0.000930 0.000001 -0.000001 6 C 0.003705 -0.029048 0.002155 -0.000000 -0.000000 0.000002 7 C 0.000408 0.001207 0.000384 -0.000322 0.000002 -0.000050 8 C -0.000008 0.000225 0.002467 0.009248 -0.000058 -0.000597 9 C -0.000000 0.000007 -0.000068 0.000371 0.004451 -0.002610 10 C -0.000000 -0.000000 -0.000002 0.002866 -0.030657 -0.035692 11 H 0.000000 0.000000 -0.000000 -0.000004 -0.003345 0.004408 12 H 0.000000 0.000000 0.000000 -0.000045 -0.001468 -0.004697 13 H -0.000000 -0.000000 0.000001 0.000003 -0.000134 -0.000020 14 H 0.000000 0.000001 0.000002 -0.000014 -0.000017 0.004377 15 H 0.000001 -0.000097 0.000008 0.000001 -0.000000 -0.000001 16 H 0.002987 -0.002358 -0.000073 0.000000 0.000000 0.000000 17 N 0.272653 -0.020842 0.000333 -0.000010 0.000000 0.000000 18 O -0.075957 0.002233 -0.000242 -0.000005 0.000000 -0.000000 19 O 8.173123 0.000867 0.000008 0.000000 0.000000 0.000000 20 H 0.000867 0.448259 -0.000837 0.000000 -0.000000 -0.000000 21 H 0.000008 -0.000837 0.405694 0.008766 -0.000003 -0.000005 22 O 0.000000 0.000000 0.008766 8.014960 0.000111 -0.000543 23 H 0.000000 -0.000000 -0.000003 0.000111 0.479684 -0.017142 24 H 0.000000 -0.000000 -0.000005 -0.000543 -0.017142 0.510982 Mulliken charges: 1 1 C -0.377129 2 C 0.425303 3 C 0.035616 4 C -0.005168 5 C -0.149022 6 C -0.075561 7 C -0.157950 8 C 0.219712 9 C -0.377459 10 C -0.303849 11 H 0.182159 12 H 0.200959 13 H 0.211472 14 H 0.226191 15 H 0.210387 16 H 0.241712 17 N 0.513409 18 O -0.305377 19 O -0.284829 20 H 0.274133 21 H 0.283322 22 O -0.414723 23 H 0.221771 24 H 0.204920 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049562 2 C 0.425303 3 C 0.035616 4 C 0.278154 5 C 0.125110 6 C 0.166151 7 C 0.052438 8 C 0.219712 9 C 0.060204 10 C 0.079269 17 N 0.513409 18 O -0.305377 19 O -0.284829 22 O -0.414723 Electronic spatial extent (au): = 2732.3087 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3307 Y= 4.8519 Z= -3.1422 Tot= 5.9317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4498 YY= -70.2640 ZZ= -71.9607 XY= 4.1678 XZ= 10.1411 YZ= 1.3433 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1084 YY= -4.7058 ZZ= -6.4025 XY= 4.1678 XZ= 10.1411 YZ= 1.3433 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.1983 YYY= 28.5858 ZZZ= -0.3538 XYY= -15.3237 XXY= 9.5275 XXZ= -10.1819 XZZ= -6.1748 YZZ= -5.6239 YYZ= -0.9733 XYZ= -5.3247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2181.0284 YYYY= -735.3346 ZZZZ= -268.7468 XXXY= 13.2767 XXXZ= 55.6400 YYYX= 27.9600 YYYZ= -5.1675 ZZZX= -1.5094 ZZZY= 9.2565 XXYY= -482.8684 XXZZ= -405.6554 YYZZ= -168.3241 XXYZ= -2.6055 YYXZ= 17.8291 ZZXY= -0.1232 N-N= 8.782352061085D+02 E-N=-3.293405352873D+03 KE= 6.611123013979D+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 -0.007481492 -0.003085188 -0.013852271 2 6 -0.073848668 0.003426863 -0.039276781 3 6 0.029390375 0.003847915 0.137916349 4 6 0.034904553 -0.018479479 -0.060456215 5 6 -0.016275241 0.059696802 -0.037234118 6 6 0.022071300 -0.010891965 0.027546343 7 6 0.087873354 0.004816306 0.022289820 8 6 0.006307407 0.000046310 -0.057978187 9 6 0.006394033 -0.008651010 -0.008024201 10 6 -0.003160573 -0.004421000 -0.009291893 11 1 -0.000079926 0.012030369 -0.003780011 12 1 0.000670443 -0.001306768 0.014938906 13 1 -0.006466156 0.009989391 0.010226296 14 1 0.000952064 -0.007697093 0.003435923 15 1 -0.008224442 -0.000080680 0.005639076 16 1 -0.010215151 -0.004340213 -0.002868782 17 7 -0.006385745 0.005773749 0.024271204 18 8 0.001278763 -0.021112920 0.001407084 19 8 -0.013271816 0.003722575 -0.024277553 20 1 -0.002915161 -0.012254935 -0.005701967 21 1 0.001161607 -0.010408808 -0.007677026 22 8 -0.049485728 -0.001691685 0.009159620 23 1 0.006375867 0.010441084 0.009948138 24 1 0.000430333 -0.009369620 0.003640244 ------------------------------------------------------------------- Cartesian Forces: Max 0.137916349 RMS 0.028128885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105239218 RMS 0.018335947 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 0.00243 0.00320 0.00630 0.00665 Eigenvalues --- 0.00795 0.01214 0.01312 0.01540 0.01686 Eigenvalues --- 0.02100 0.02548 0.02819 0.03446 0.03542 Eigenvalues --- 0.04587 0.05205 0.05468 0.05644 0.05746 Eigenvalues --- 0.06176 0.06683 0.07566 0.07732 0.09029 Eigenvalues --- 0.09106 0.10367 0.11944 0.14664 0.15910 Eigenvalues --- 0.15996 0.15999 0.18895 0.19485 0.20547 Eigenvalues --- 0.22297 0.23346 0.24332 0.24809 0.24999 Eigenvalues --- 0.25000 0.25000 0.26190 0.28221 0.28715 Eigenvalues --- 0.29640 0.30508 0.30755 0.30975 0.31832 Eigenvalues --- 0.31839 0.31875 0.31890 0.31959 0.31980 Eigenvalues --- 0.31998 0.33254 0.33305 0.34082 0.49507 Eigenvalues --- 0.51448 0.52895 0.55893 0.92850 0.94941 Eigenvalues --- 1.01152 RFO step: Lambda=-1.00914482D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.05098602 RMS(Int)= 0.00106124 Iteration 2 RMS(Cart)= 0.00153691 RMS(Int)= 0.00031797 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00031797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86520 -0.00078 0.00000 -0.00084 -0.00063 2.86457 R2 2.89091 0.01394 0.00000 0.01478 0.01495 2.90586 R3 2.10848 -0.01397 0.00000 -0.02126 -0.02126 2.08723 R4 2.10880 -0.01001 0.00000 -0.01523 -0.01523 2.09357 R5 2.57549 0.10524 0.00000 0.11279 0.11274 2.68823 R6 2.28181 0.04654 0.00000 0.02678 0.02678 2.30859 R7 2.95619 -0.09271 0.00000 -0.16376 -0.16412 2.79207 R8 2.54146 0.06134 0.00000 0.06873 0.06792 2.60938 R9 3.02744 -0.03374 0.00000 -0.07400 -0.07377 2.95366 R10 2.07193 -0.00817 0.00000 -0.01184 -0.01184 2.06009 R11 2.84751 0.00161 0.00000 -0.00384 -0.00331 2.84420 R12 2.86961 0.01159 0.00000 0.01827 0.01827 2.88788 R13 2.11045 -0.01238 0.00000 -0.01888 -0.01888 2.09157 R14 2.53567 0.00687 0.00000 0.00785 0.00815 2.54382 R15 2.08607 -0.01040 0.00000 -0.01536 -0.01536 2.07071 R16 2.54697 0.08043 0.00000 0.08398 0.08378 2.63074 R17 2.08520 -0.00989 0.00000 -0.01460 -0.01460 2.07060 R18 2.86422 -0.00817 0.00000 -0.01247 -0.01270 2.85151 R19 2.89020 0.01266 0.00000 0.01371 0.01385 2.90404 R20 2.11074 -0.01283 0.00000 -0.01957 -0.01957 2.09117 R21 2.10919 -0.00832 0.00000 -0.01266 -0.01266 2.09653 R22 2.11139 -0.01253 0.00000 -0.01913 -0.01913 2.09227 R23 2.11152 -0.01494 0.00000 -0.02282 -0.02282 2.08870 R24 2.30736 0.00895 0.00000 0.00545 0.00545 2.31281 R25 2.31647 -0.02686 0.00000 -0.01671 -0.01671 2.29976 A1 1.93291 0.01155 0.00000 0.01225 0.01246 1.94537 A2 1.92299 -0.00929 0.00000 -0.01844 -0.01873 1.90426 A3 1.89021 -0.00270 0.00000 -0.00454 -0.00453 1.88568 A4 1.91545 0.00388 0.00000 0.01496 0.01507 1.93053 A5 1.92721 -0.00434 0.00000 -0.00165 -0.00179 1.92542 A6 1.87405 0.00036 0.00000 -0.00351 -0.00358 1.87047 A7 2.14939 -0.03135 0.00000 -0.04833 -0.04834 2.10105 A8 2.14384 -0.00616 0.00000 -0.01566 -0.01565 2.12819 A9 1.98993 0.03752 0.00000 0.06400 0.06400 2.05393 A10 2.09691 -0.00743 0.00000 -0.02584 -0.02503 2.07188 A11 2.09539 0.01126 0.00000 0.03421 0.03429 2.12968 A12 2.08801 -0.00356 0.00000 -0.00798 -0.00891 2.07911 A13 2.04849 0.02095 0.00000 0.03017 0.03019 2.07868 A14 2.13990 -0.01478 0.00000 -0.02640 -0.02650 2.11341 A15 2.08913 -0.00581 0.00000 -0.00268 -0.00268 2.08645 A16 1.87362 0.02988 0.00000 0.05508 0.05550 1.92912 A17 1.96189 -0.01906 0.00000 -0.03616 -0.03598 1.92591 A18 1.89757 -0.00059 0.00000 0.00417 0.00288 1.90045 A19 1.92740 -0.00741 0.00000 -0.01471 -0.01481 1.91259 A20 1.89110 -0.00493 0.00000 0.00422 0.00377 1.89487 A21 1.91056 0.00286 0.00000 -0.01014 -0.01021 1.90035 A22 2.18593 -0.01426 0.00000 -0.03575 -0.03510 2.15083 A23 2.02828 0.00468 0.00000 0.01182 0.01150 2.03978 A24 2.06815 0.00965 0.00000 0.02400 0.02366 2.09181 A25 2.20103 -0.02863 0.00000 -0.04404 -0.04411 2.15691 A26 2.02786 0.01352 0.00000 0.02002 0.02005 2.04792 A27 2.05419 0.01513 0.00000 0.02404 0.02408 2.07827 A28 2.10219 -0.00081 0.00000 0.01364 0.01305 2.11524 A29 2.12366 -0.01539 0.00000 -0.02924 -0.02946 2.09420 A30 2.05732 0.01621 0.00000 0.01560 0.01641 2.07374 A31 1.93224 0.00976 0.00000 0.01095 0.01076 1.94299 A32 1.94297 -0.00979 0.00000 -0.01867 -0.01876 1.92421 A33 1.90081 -0.00199 0.00000 -0.00700 -0.00707 1.89374 A34 1.88702 0.00740 0.00000 0.02475 0.02486 1.91188 A35 1.92780 -0.00540 0.00000 -0.00515 -0.00503 1.92277 A36 1.87224 -0.00040 0.00000 -0.00542 -0.00558 1.86666 A37 1.88841 0.02073 0.00000 0.03101 0.03111 1.91952 A38 1.91693 -0.00373 0.00000 -0.00417 -0.00430 1.91263 A39 1.93492 -0.00722 0.00000 -0.00753 -0.00739 1.92753 A40 1.90944 -0.00501 0.00000 -0.00690 -0.00690 1.90253 A41 1.94127 -0.00824 0.00000 -0.01298 -0.01313 1.92813 A42 1.87291 0.00304 0.00000 -0.00007 -0.00016 1.87275 A43 1.92295 0.02757 0.00000 0.05221 0.05141 1.97437 A44 2.07400 -0.01114 0.00000 -0.01842 -0.01922 2.05478 A45 2.27866 -0.01497 0.00000 -0.02538 -0.02618 2.25249 D1 0.40389 -0.00351 0.00000 -0.00231 -0.00244 0.40145 D2 -2.74479 -0.00233 0.00000 -0.00041 -0.00051 -2.74530 D3 2.52641 0.00282 0.00000 0.01230 0.01210 2.53851 D4 -0.62227 0.00399 0.00000 0.01419 0.01403 -0.60824 D5 -1.71174 -0.00353 0.00000 -0.00490 -0.00498 -1.71672 D6 1.42276 -0.00236 0.00000 -0.00300 -0.00305 1.41971 D7 -0.88435 -0.00324 0.00000 -0.00460 -0.00478 -0.88913 D8 1.19889 0.00094 0.00000 0.00319 0.00313 1.20202 D9 -3.01746 -0.00211 0.00000 -0.00415 -0.00424 -3.02170 D10 -3.01129 -0.00177 0.00000 0.00048 0.00028 -3.01101 D11 -0.92805 0.00241 0.00000 0.00827 0.00820 -0.91986 D12 1.13878 -0.00064 0.00000 0.00092 0.00083 1.13961 D13 1.20929 -0.00195 0.00000 -0.00341 -0.00353 1.20576 D14 -2.99066 0.00223 0.00000 0.00438 0.00438 -2.98628 D15 -0.92383 -0.00082 0.00000 -0.00297 -0.00299 -0.92681 D16 3.11407 0.00037 0.00000 -0.00126 -0.00146 3.11261 D17 0.05416 -0.00327 0.00000 -0.00638 -0.00630 0.04785 D18 -0.02100 -0.00057 0.00000 -0.00275 -0.00305 -0.02405 D19 -3.08092 -0.00421 0.00000 -0.00787 -0.00788 -3.08880 D20 2.87946 0.00193 0.00000 0.01566 0.01585 2.89531 D21 -0.37681 0.00534 0.00000 0.02669 0.02647 -0.35034 D22 -0.34347 0.00625 0.00000 0.02274 0.02261 -0.32086 D23 2.68345 0.00965 0.00000 0.03377 0.03323 2.71668 D24 -3.12196 0.00304 0.00000 0.00148 0.00158 -3.12038 D25 0.02499 0.00129 0.00000 -0.00038 -0.00022 0.02477 D26 0.10089 -0.00040 0.00000 -0.00276 -0.00253 0.09836 D27 -3.03534 -0.00214 0.00000 -0.00462 -0.00434 -3.03967 D28 0.38073 -0.00155 0.00000 -0.01814 -0.01922 0.36151 D29 -1.74212 -0.00070 0.00000 -0.01460 -0.01472 -1.75684 D30 2.42298 0.00845 0.00000 0.01874 0.01855 2.44153 D31 -2.64968 -0.00417 0.00000 -0.02711 -0.02799 -2.67766 D32 1.51066 -0.00331 0.00000 -0.02358 -0.02349 1.48717 D33 -0.60742 0.00584 0.00000 0.00977 0.00978 -0.59764 D34 -0.24920 0.01071 0.00000 0.03015 0.02984 -0.21936 D35 2.93682 0.00874 0.00000 0.02753 0.02757 2.96439 D36 1.89510 0.00200 0.00000 0.01219 0.01176 1.90686 D37 -1.20207 0.00004 0.00000 0.00957 0.00949 -1.19258 D38 -2.29569 -0.00198 0.00000 -0.00637 -0.00707 -2.30276 D39 0.89033 -0.00395 0.00000 -0.00899 -0.00934 0.88099 D40 0.15180 0.01519 0.00000 0.04929 0.04954 0.20134 D41 -2.87165 0.00483 0.00000 -0.01440 -0.01418 -2.88582 D42 -1.94010 -0.00497 0.00000 0.01356 0.01330 -1.92680 D43 1.31964 -0.01532 0.00000 -0.05013 -0.05042 1.26922 D44 2.26244 0.00386 0.00000 0.02372 0.02377 2.28621 D45 -0.76100 -0.00649 0.00000 -0.03997 -0.03995 -0.80095 D46 0.02553 -0.00282 0.00000 -0.00955 -0.00953 0.01600 D47 -3.10009 -0.00415 0.00000 -0.01168 -0.01135 -3.11143 D48 3.12177 -0.00095 0.00000 -0.00720 -0.00754 3.11423 D49 -0.00385 -0.00228 0.00000 -0.00934 -0.00935 -0.01320 D50 0.07061 -0.00451 0.00000 -0.00931 -0.00883 0.06178 D51 -3.07615 -0.00292 0.00000 -0.00766 -0.00719 -3.08333 D52 -3.08718 -0.00318 0.00000 -0.00719 -0.00703 -3.09421 D53 0.04925 -0.00159 0.00000 -0.00554 -0.00539 0.04386 D54 -0.55475 0.00685 0.00000 0.01483 0.01476 -0.53999 D55 -2.65432 -0.00254 0.00000 -0.01137 -0.01127 -2.66559 D56 1.56808 0.00503 0.00000 0.01080 0.01065 1.57872 D57 2.59207 0.00519 0.00000 0.01303 0.01300 2.60507 D58 0.49250 -0.00420 0.00000 -0.01318 -0.01302 0.47948 D59 -1.56829 0.00338 0.00000 0.00899 0.00889 -1.55939 D60 0.96025 0.00348 0.00000 0.00158 0.00139 0.96164 D61 -1.12771 -0.00139 0.00000 -0.00776 -0.00793 -1.13563 D62 3.08948 0.00305 0.00000 0.00461 0.00438 3.09385 D63 3.09288 0.00227 0.00000 0.00146 0.00149 3.09438 D64 1.00493 -0.00260 0.00000 -0.00788 -0.00782 0.99710 D65 -1.06108 0.00185 0.00000 0.00449 0.00448 -1.05660 D66 -1.14662 0.00311 0.00000 0.00657 0.00655 -1.14006 D67 3.04861 -0.00176 0.00000 -0.00277 -0.00276 3.04585 D68 0.98261 0.00269 0.00000 0.00960 0.00954 0.99215 Item Value Threshold Converged? Maximum Force 0.105239 0.000450 NO RMS Force 0.018336 0.000300 NO Maximum Displacement 0.188726 0.001800 NO RMS Displacement 0.051354 0.001200 NO Predicted change in Energy=-4.932721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031287 -0.007272 0.029175 2 6 0 -0.054240 -0.010313 1.544863 3 6 0 1.161907 -0.004719 2.282834 4 6 0 1.096527 0.029628 3.758486 5 6 0 2.382962 -0.296496 4.584157 6 6 0 3.614009 -0.112487 3.738018 7 6 0 3.574401 0.038779 2.401000 8 6 0 2.394142 0.059576 1.663041 9 6 0 2.477976 0.159009 0.159700 10 6 0 1.297598 -0.557786 -0.514483 11 1 0 1.364979 -1.642189 -0.301462 12 1 0 1.346289 -0.434726 -1.611826 13 1 0 3.429681 -0.275884 -0.200421 14 1 0 2.485443 1.231974 -0.122321 15 1 0 4.531760 0.136805 1.877122 16 1 0 4.579696 -0.145730 4.254796 17 7 0 2.329830 -1.731919 5.105825 18 8 0 1.432841 -2.393941 4.600812 19 8 0 3.114893 -2.045725 5.981178 20 1 0 2.440793 0.395832 5.445767 21 1 0 0.198625 0.370267 4.274404 22 8 0 -1.100644 -0.012211 2.175315 23 1 0 -0.881845 -0.603419 -0.346470 24 1 0 -0.185253 1.034723 -0.314215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515865 0.000000 3 C 2.550038 1.422549 0.000000 4 C 3.896291 2.495193 1.477499 0.000000 5 C 5.163342 3.906297 2.621487 1.563011 0.000000 6 C 5.201419 4.275092 2.853415 2.521573 1.505087 7 C 4.316092 3.728594 2.415778 2.825369 2.509604 8 C 2.925182 2.452228 1.380826 2.464872 2.942759 9 C 2.518152 2.891274 2.503307 3.856994 4.448857 10 C 1.537714 2.523509 2.854694 4.317842 5.219427 11 H 2.175277 2.843609 3.066126 4.398888 5.168796 12 H 2.184792 3.479410 3.922662 5.396134 6.283629 13 H 3.478960 3.905669 3.373853 4.605420 4.897778 14 H 2.809379 3.282190 3.010968 4.293646 4.949511 15 H 4.925146 4.600374 3.397138 3.918143 3.483263 16 H 6.255893 5.369864 3.948392 3.522718 2.226399 17 N 5.858468 4.618242 3.509493 2.537598 1.528202 18 O 5.360944 4.151134 3.339881 2.587722 2.302669 19 O 7.034207 5.819553 4.653773 3.649829 2.355248 20 H 5.967674 4.648354 3.435132 2.188166 1.106812 21 H 4.268180 2.767522 2.243853 1.090153 2.304744 22 O 2.397805 1.221653 2.265117 2.708457 4.244861 23 H 1.104513 2.147987 3.383578 4.600584 5.921507 24 H 1.107870 2.136688 3.104826 4.386350 5.688753 6 7 8 9 10 6 C 0.000000 7 C 1.346131 0.000000 8 C 2.413133 1.392130 0.000000 9 C 3.764125 2.498004 1.508956 0.000000 10 C 4.862903 3.746967 2.514987 1.536754 0.000000 11 H 4.869858 3.874338 2.795434 2.166967 1.107180 12 H 5.819555 4.614267 3.473771 2.184386 1.105294 13 H 3.946135 2.624376 2.158093 1.106599 2.173449 14 H 4.240691 2.996113 2.137843 1.109435 2.183577 15 H 2.089820 1.095716 2.149699 2.677323 4.081917 16 H 1.095772 2.116890 3.396467 4.613014 5.804135 17 N 2.478421 3.464160 3.881540 5.297330 5.833691 18 O 3.272146 3.917088 3.946434 5.228129 5.436543 19 O 3.003047 4.168210 4.857786 6.257485 6.907253 20 H 2.133360 3.268510 3.797928 5.291500 6.143359 21 H 3.490788 3.874969 3.425791 4.708594 5.000247 22 O 4.967901 4.680767 3.532861 4.110784 3.644754 23 H 6.093994 5.274384 3.899973 3.482227 2.186385 24 H 5.671955 4.743342 3.393189 2.843284 2.185187 11 12 13 14 15 11 H 0.000000 12 H 1.781957 0.000000 13 H 2.477901 2.521471 0.000000 14 H 3.090039 2.508821 1.780820 0.000000 15 H 4.235511 4.758848 2.387693 3.063427 0.000000 16 H 5.773498 6.704900 4.603089 5.044117 2.394881 17 N 5.493426 6.912083 5.611235 6.011854 4.331876 18 O 4.960043 6.514820 5.614746 6.046753 4.840089 19 O 6.534263 7.960966 6.437670 6.956452 4.859447 20 H 6.192054 7.190089 5.771355 5.630695 4.144208 21 H 5.133119 6.050855 5.557094 5.030236 4.957572 22 O 3.856235 4.528624 5.122255 4.437020 5.642261 23 H 2.475739 2.567910 4.326414 3.841554 5.899103 24 H 3.093418 2.487709 3.846867 2.684837 5.278109 16 17 18 19 20 16 H 0.000000 17 N 2.881345 0.000000 18 O 3.882896 1.223887 0.000000 19 O 2.955677 1.216981 2.203625 0.000000 20 H 2.507311 2.157591 3.084274 2.588875 0.000000 21 H 4.411397 3.106844 3.044778 4.153879 2.529834 22 O 6.050482 4.828399 4.239601 6.032456 4.837781 23 H 7.156085 6.427743 5.747986 7.621895 6.751921 24 H 6.706271 6.584586 6.207370 7.746747 6.362522 21 22 23 24 21 H 0.000000 22 O 2.498112 0.000000 23 H 4.844374 2.599385 0.000000 24 H 4.652342 2.851626 1.780390 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.107696 -0.662015 0.207015 2 6 0 1.757251 -1.178447 -0.248444 3 6 0 0.660341 -0.285892 -0.402638 4 6 0 -0.629225 -0.822687 -0.884172 5 6 0 -1.916550 0.052759 -0.744908 6 6 0 -1.553052 1.505093 -0.590379 7 6 0 -0.301500 1.929075 -0.333616 8 6 0 0.789385 1.074226 -0.202365 9 6 0 2.132037 1.658995 0.161335 10 6 0 2.973328 0.663275 0.975205 11 1 0 2.475243 0.480162 1.946919 12 1 0 3.971048 1.086687 1.191891 13 1 0 1.999016 2.591981 0.741339 14 1 0 2.662045 1.932459 -0.774162 15 1 0 -0.150761 3.007424 -0.210997 16 1 0 -2.371887 2.230287 -0.656092 17 7 0 -2.739436 -0.400367 0.460471 18 8 0 -2.137293 -1.178495 1.188372 19 8 0 -3.887805 -0.005994 0.542685 20 1 0 -2.528568 -0.061943 -1.659954 21 1 0 -0.679724 -1.771736 -1.418203 22 8 0 1.568133 -2.358855 -0.500056 23 1 0 3.594439 -1.428407 0.836041 24 1 0 3.742639 -0.523886 -0.690283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3174949 0.4951392 0.4086556 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 877.3465617044 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 6.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999944 -0.006275 -0.001162 -0.008459 Ang= -1.21 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) = -667.066736486 A.U. after 18 cycles NFock= 18 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 0.000956009 -0.003293292 -0.007189808 2 6 -0.055016227 0.004870007 -0.018515273 3 6 0.010725719 0.003807821 0.096304529 4 6 0.029303520 -0.010640652 -0.045508151 5 6 -0.015082140 0.046430887 -0.030485338 6 6 0.009592412 -0.009576784 0.017814973 7 6 0.040762223 0.004154844 0.007820535 8 6 0.007417647 -0.002632082 -0.033248488 9 6 0.001891017 -0.008066507 -0.001949604 10 6 -0.004029986 -0.001373183 -0.003649459 11 1 0.000152802 0.006300343 -0.002638068 12 1 0.001047054 -0.000764810 0.007868886 13 1 -0.002817140 0.006415100 0.005131686 14 1 0.001029440 -0.003157031 0.002093872 15 1 -0.006229553 0.000356896 0.001177397 16 1 -0.005655073 -0.003705192 -0.001558746 17 7 -0.008044878 -0.006243989 0.014663949 18 8 0.004017863 -0.006444912 0.001543025 19 8 -0.004517909 0.003555378 -0.011984147 20 1 -0.001304376 -0.009103568 -0.000961693 21 1 -0.002151265 -0.011392481 -0.003461639 22 8 -0.005290599 -0.000723099 -0.000452431 23 1 0.003173833 0.005820369 0.005118331 24 1 0.000069604 -0.004594064 0.002065663 ------------------------------------------------------------------- Cartesian Forces: Max 0.096304529 RMS 0.018230778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065684093 RMS 0.009823424 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.99D-02 DEPred=-4.93D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D-01 9.7993D-01 Trust test= 1.01D+00 RLast= 3.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00255 0.00593 0.00651 Eigenvalues --- 0.00783 0.01245 0.01315 0.01552 0.01695 Eigenvalues --- 0.02081 0.02547 0.02819 0.03425 0.03479 Eigenvalues --- 0.04492 0.05119 0.05197 0.05678 0.05991 Eigenvalues --- 0.06088 0.06519 0.07799 0.07930 0.09194 Eigenvalues --- 0.09273 0.10439 0.12085 0.15247 0.15908 Eigenvalues --- 0.15992 0.16026 0.18643 0.19517 0.19918 Eigenvalues --- 0.20619 0.22340 0.24177 0.24425 0.24888 Eigenvalues --- 0.25000 0.25072 0.27647 0.28305 0.28941 Eigenvalues --- 0.29692 0.30434 0.30744 0.30947 0.31836 Eigenvalues --- 0.31852 0.31883 0.31915 0.31968 0.31988 Eigenvalues --- 0.32175 0.33267 0.33296 0.34118 0.49192 Eigenvalues --- 0.51589 0.53721 0.56802 0.92745 0.95084 Eigenvalues --- 1.05619 RFO step: Lambda=-2.38141322D-02 EMin= 2.30027074D-03 Quartic linear search produced a step of 1.22444. Iteration 1 RMS(Cart)= 0.08437009 RMS(Int)= 0.01670514 Iteration 2 RMS(Cart)= 0.02775233 RMS(Int)= 0.00219543 Iteration 3 RMS(Cart)= 0.00028507 RMS(Int)= 0.00218123 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00218123 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00218123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86457 -0.00040 -0.00077 -0.00102 -0.00117 2.86339 R2 2.90586 0.00468 0.01830 -0.01572 0.00327 2.90913 R3 2.08723 -0.00733 -0.02603 -0.00294 -0.02897 2.05826 R4 2.09357 -0.00497 -0.01865 -0.00036 -0.01901 2.07456 R5 2.68823 0.05222 0.13805 0.00367 0.14131 2.82953 R6 2.30859 0.00430 0.03279 -0.03834 -0.00555 2.30304 R7 2.79207 -0.06568 -0.20095 -0.14819 -0.35078 2.44129 R8 2.60938 0.03151 0.08316 0.00826 0.08833 2.69771 R9 2.95366 -0.02625 -0.09033 -0.07941 -0.16890 2.78476 R10 2.06009 -0.00343 -0.01449 0.00345 -0.01104 2.04905 R11 2.84420 -0.00100 -0.00405 -0.01445 -0.01652 2.82769 R12 2.88788 0.01032 0.02238 0.03053 0.05291 2.94079 R13 2.09157 -0.00651 -0.02311 -0.00275 -0.02586 2.06571 R14 2.54382 0.00542 0.00998 0.00621 0.01753 2.56134 R15 2.07071 -0.00561 -0.01881 -0.00307 -0.02187 2.04884 R16 2.63074 0.03344 0.10258 -0.02148 0.08045 2.71120 R17 2.07060 -0.00597 -0.01787 -0.00681 -0.02468 2.04592 R18 2.85151 -0.00689 -0.01555 -0.01780 -0.03398 2.81754 R19 2.90404 0.00514 0.01695 -0.00804 0.00956 2.91360 R20 2.09117 -0.00661 -0.02396 -0.00200 -0.02596 2.06520 R21 2.09653 -0.00358 -0.01550 0.00319 -0.01231 2.08422 R22 2.09227 -0.00667 -0.02342 -0.00329 -0.02671 2.06555 R23 2.08870 -0.00785 -0.02794 -0.00326 -0.03120 2.05750 R24 2.31281 -0.00009 0.00668 -0.00990 -0.00322 2.30959 R25 2.29976 -0.01245 -0.02046 0.00135 -0.01910 2.28066 A1 1.94537 0.00669 0.01526 0.00881 0.02465 1.97002 A2 1.90426 -0.00494 -0.02294 -0.00005 -0.02414 1.88012 A3 1.88568 -0.00207 -0.00555 -0.01058 -0.01615 1.86953 A4 1.93053 0.00188 0.01846 0.00534 0.02423 1.95476 A5 1.92542 -0.00205 -0.00220 -0.00047 -0.00308 1.92234 A6 1.87047 0.00010 -0.00439 -0.00390 -0.00864 1.86183 A7 2.10105 -0.01387 -0.05919 0.01369 -0.04607 2.05498 A8 2.12819 0.00333 -0.01917 0.04992 0.03103 2.15922 A9 2.05393 0.01054 0.07837 -0.06361 0.01504 2.06897 A10 2.07188 -0.00203 -0.03064 0.00606 -0.02037 2.05152 A11 2.12968 0.00127 0.04199 -0.03555 0.00712 2.13680 A12 2.07911 0.00086 -0.01090 0.02918 0.01321 2.09232 A13 2.07868 0.01271 0.03696 0.03074 0.06434 2.14301 A14 2.11341 -0.00885 -0.03244 -0.01634 -0.04976 2.06365 A15 2.08645 -0.00361 -0.00328 -0.00564 -0.00992 2.07652 A16 1.92912 0.01620 0.06796 0.02574 0.09112 2.02024 A17 1.92591 -0.00903 -0.04406 -0.00628 -0.04554 1.88036 A18 1.90045 0.00034 0.00353 0.03422 0.02715 1.92760 A19 1.91259 -0.00572 -0.01813 -0.03731 -0.05690 1.85569 A20 1.89487 -0.00077 0.00461 0.04649 0.04645 1.94132 A21 1.90035 -0.00107 -0.01250 -0.06290 -0.07473 1.82562 A22 2.15083 -0.00874 -0.04298 -0.01750 -0.05930 2.09153 A23 2.03978 0.00250 0.01408 0.00106 0.01465 2.05443 A24 2.09181 0.00627 0.02897 0.01641 0.04459 2.13640 A25 2.15691 -0.01595 -0.05402 -0.01392 -0.06940 2.08752 A26 2.04792 0.01009 0.02455 0.03676 0.06198 2.10990 A27 2.07827 0.00586 0.02949 -0.02266 0.00750 2.08577 A28 2.11524 -0.00254 0.01598 -0.01129 0.00101 2.11625 A29 2.09420 -0.00545 -0.03607 0.01800 -0.01833 2.07587 A30 2.07374 0.00799 0.02009 -0.00680 0.01693 2.09067 A31 1.94299 0.00554 0.01317 0.01298 0.02510 1.96810 A32 1.92421 -0.00509 -0.02297 0.00312 -0.02115 1.90307 A33 1.89374 -0.00196 -0.00866 -0.01935 -0.02812 1.86562 A34 1.91188 0.00428 0.03044 0.01912 0.04977 1.96165 A35 1.92277 -0.00243 -0.00616 -0.00351 -0.00910 1.91367 A36 1.86666 -0.00071 -0.00684 -0.01384 -0.02138 1.84529 A37 1.91952 0.00907 0.03809 -0.01635 0.02185 1.94136 A38 1.91263 -0.00134 -0.00527 0.01277 0.00713 1.91976 A39 1.92753 -0.00273 -0.00905 0.00811 -0.00053 1.92700 A40 1.90253 -0.00211 -0.00845 0.00706 -0.00149 1.90105 A41 1.92813 -0.00419 -0.01608 -0.00760 -0.02409 1.90405 A42 1.87275 0.00104 -0.00020 -0.00335 -0.00376 1.86898 A43 1.97437 0.01225 0.06295 -0.00953 0.05138 2.02575 A44 2.05478 -0.00788 -0.02354 -0.01791 -0.04348 2.01130 A45 2.25249 -0.00405 -0.03205 0.02743 -0.00666 2.24583 D1 0.40145 -0.00146 -0.00299 -0.00081 -0.00443 0.39702 D2 -2.74530 -0.00106 -0.00062 -0.00168 -0.00276 -2.74805 D3 2.53851 0.00194 0.01482 0.01170 0.02570 2.56421 D4 -0.60824 0.00234 0.01718 0.01083 0.02737 -0.58087 D5 -1.71672 -0.00170 -0.00610 0.00127 -0.00504 -1.72177 D6 1.41971 -0.00131 -0.00373 0.00040 -0.00337 1.41634 D7 -0.88913 -0.00152 -0.00585 0.00278 -0.00351 -0.89264 D8 1.20202 0.00066 0.00383 0.00930 0.01315 1.21517 D9 -3.02170 -0.00052 -0.00519 0.01788 0.01258 -3.00911 D10 -3.01101 -0.00111 0.00035 -0.00687 -0.00725 -3.01826 D11 -0.91986 0.00107 0.01004 -0.00035 0.00940 -0.91045 D12 1.13961 -0.00011 0.00101 0.00823 0.00884 1.14845 D13 1.20576 -0.00111 -0.00432 -0.00508 -0.00980 1.19596 D14 -2.98628 0.00106 0.00537 0.00144 0.00686 -2.97942 D15 -0.92681 -0.00011 -0.00366 0.01002 0.00630 -0.92051 D16 3.11261 0.00049 -0.00179 0.01537 0.01188 3.12448 D17 0.04785 -0.00122 -0.00772 0.01866 0.01186 0.05971 D18 -0.02405 0.00013 -0.00373 0.01589 0.01024 -0.01381 D19 -3.08880 -0.00159 -0.00965 0.01917 0.01022 -3.07858 D20 2.89531 0.00350 0.01941 0.12954 0.14930 3.04461 D21 -0.35034 0.00615 0.03241 0.22669 0.25532 -0.09502 D22 -0.32086 0.00518 0.02768 0.12348 0.14909 -0.17176 D23 2.71668 0.00784 0.04069 0.22062 0.25512 2.97180 D24 -3.12038 0.00059 0.00193 -0.05349 -0.05190 3.11090 D25 0.02477 0.00019 -0.00027 -0.02496 -0.02538 -0.00061 D26 0.09836 -0.00101 -0.00310 -0.04919 -0.05049 0.04787 D27 -3.03967 -0.00141 -0.00531 -0.02066 -0.02396 -3.06364 D28 0.36151 -0.00374 -0.02353 -0.12968 -0.16135 0.20016 D29 -1.75684 -0.00128 -0.01803 -0.09567 -0.11662 -1.87346 D30 2.44153 0.00526 0.02272 -0.03603 -0.01595 2.42558 D31 -2.67766 -0.00602 -0.03427 -0.22461 -0.26575 -2.94341 D32 1.48717 -0.00356 -0.02877 -0.19060 -0.22102 1.26615 D33 -0.59764 0.00299 0.01198 -0.13095 -0.12035 -0.71799 D34 -0.21936 0.00725 0.03654 0.08043 0.11384 -0.10552 D35 2.96439 0.00625 0.03376 0.08072 0.11429 3.07869 D36 1.90686 0.00271 0.01440 0.06465 0.07477 1.98163 D37 -1.19258 0.00172 0.01162 0.06494 0.07523 -1.11735 D38 -2.30276 -0.00235 -0.00866 -0.00555 -0.02133 -2.32409 D39 0.88099 -0.00334 -0.01143 -0.00526 -0.02087 0.86012 D40 0.20134 0.00779 0.06066 -0.00459 0.05646 0.25780 D41 -2.88582 0.00240 -0.01736 -0.00541 -0.02235 -2.90817 D42 -1.92680 -0.00279 0.01629 -0.00809 0.00853 -1.91826 D43 1.26922 -0.00819 -0.06173 -0.00891 -0.07027 1.19895 D44 2.28621 0.00211 0.02910 -0.00540 0.02294 2.30915 D45 -0.80095 -0.00329 -0.04892 -0.00622 -0.05587 -0.85682 D46 0.01600 -0.00163 -0.01167 -0.00720 -0.01990 -0.00390 D47 -3.11143 -0.00245 -0.01389 -0.02206 -0.03418 3.13757 D48 3.11423 -0.00071 -0.00923 -0.00788 -0.02122 3.09301 D49 -0.01320 -0.00153 -0.01145 -0.02275 -0.03550 -0.04870 D50 0.06178 -0.00238 -0.01081 -0.01394 -0.02092 0.04086 D51 -3.08333 -0.00201 -0.00880 -0.04209 -0.04774 -3.13107 D52 -3.09421 -0.00151 -0.00861 0.00162 -0.00641 -3.10062 D53 0.04386 -0.00115 -0.00659 -0.02653 -0.03323 0.01063 D54 -0.53999 0.00343 0.01807 0.01227 0.03005 -0.50994 D55 -2.66559 -0.00225 -0.01379 -0.02291 -0.03616 -2.70175 D56 1.57872 0.00261 0.01304 0.00328 0.01553 1.59426 D57 2.60507 0.00307 0.01592 0.04013 0.05621 2.66129 D58 0.47948 -0.00261 -0.01594 0.00495 -0.01000 0.46948 D59 -1.55939 0.00224 0.01089 0.03115 0.04169 -1.51770 D60 0.96164 0.00122 0.00170 -0.00695 -0.00596 0.95568 D61 -1.13563 -0.00136 -0.00971 -0.01702 -0.02746 -1.16310 D62 3.09385 0.00109 0.00536 -0.01275 -0.00832 3.08553 D63 3.09438 0.00142 0.00183 0.01872 0.02106 3.11544 D64 0.99710 -0.00116 -0.00958 0.00865 -0.00044 0.99666 D65 -1.05660 0.00129 0.00549 0.01292 0.01870 -1.03790 D66 -1.14006 0.00168 0.00803 0.01122 0.01928 -1.12078 D67 3.04585 -0.00090 -0.00338 0.00115 -0.00222 3.04363 D68 0.99215 0.00155 0.01169 0.00542 0.01692 1.00907 Item Value Threshold Converged? Maximum Force 0.065684 0.000450 NO RMS Force 0.009823 0.000300 NO Maximum Displacement 0.577588 0.001800 NO RMS Displacement 0.099547 0.001200 NO Predicted change in Energy=-3.701585D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051503 0.026691 0.076312 2 6 0 -0.102919 -0.003028 1.590390 3 6 0 1.197520 -0.048449 2.331185 4 6 0 1.149747 -0.054092 3.622166 5 6 0 2.348027 -0.216859 4.464321 6 6 0 3.660936 -0.110029 3.754455 7 6 0 3.690291 -0.000213 2.403825 8 6 0 2.459619 0.007665 1.666424 9 6 0 2.487746 0.114715 0.179562 10 6 0 1.262981 -0.541102 -0.489049 11 1 0 1.305082 -1.620859 -0.324436 12 1 0 1.315027 -0.379217 -1.564470 13 1 0 3.431936 -0.293559 -0.189436 14 1 0 2.511595 1.190160 -0.063924 15 1 0 4.630403 0.081831 1.873163 16 1 0 4.563464 -0.165065 4.352700 17 7 0 2.301149 -1.643184 5.084932 18 8 0 1.509422 -2.423873 4.577568 19 8 0 3.075406 -1.836119 5.990383 20 1 0 2.306053 0.458661 5.322713 21 1 0 0.183827 0.064620 4.100325 22 8 0 -1.138673 0.011523 2.232476 23 1 0 -0.922006 -0.512008 -0.295647 24 1 0 -0.174048 1.073568 -0.230644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515243 0.000000 3 C 2.578790 1.497325 0.000000 4 C 3.744677 2.387444 1.291877 0.000000 5 C 5.007163 3.783165 2.429465 1.473633 0.000000 6 C 5.227775 4.342952 2.845683 2.515294 1.496347 7 C 4.406706 3.879449 2.494295 2.818089 2.468654 8 C 2.972297 2.563688 1.427568 2.354678 2.809109 9 C 2.542871 2.952262 2.514117 3.697331 4.299840 10 C 1.539445 2.545442 2.863688 4.141508 5.081174 11 H 2.171484 2.875135 3.088100 4.249064 5.098150 12 H 2.173553 3.479258 3.911437 5.199444 6.118805 13 H 3.508209 3.968298 3.377310 4.449049 4.778933 14 H 2.818296 3.316042 2.999581 4.121898 4.744624 15 H 5.015173 4.742521 3.465753 3.897750 3.465913 16 H 6.294616 5.425104 3.928066 3.492773 2.218852 17 N 5.780115 4.547689 3.368130 2.447576 1.556200 18 O 5.357524 4.169336 3.284229 2.580315 2.363682 19 O 6.944340 5.729041 4.484635 3.534436 2.340929 20 H 5.767962 4.466154 3.230363 2.119391 1.093127 21 H 4.031067 2.527167 2.042111 1.084310 2.212574 22 O 2.414791 1.218718 2.339047 2.678135 4.146127 23 H 1.089186 2.118278 3.406981 4.455457 5.782519 24 H 1.097812 2.116668 3.114978 4.227078 5.483499 6 7 8 9 10 6 C 0.000000 7 C 1.355405 0.000000 8 C 2.411823 1.434704 0.000000 9 C 3.769184 2.531139 1.490976 0.000000 10 C 4.893193 3.814854 2.525697 1.541812 0.000000 11 H 4.946717 3.969775 2.819320 2.159844 1.093044 12 H 5.819512 4.640354 3.449412 2.158909 1.088782 13 H 3.954795 2.622556 2.116684 1.092859 2.203499 14 H 4.194221 2.982632 2.096449 1.102921 2.176472 15 H 2.125073 1.082656 2.181867 2.731363 4.160243 16 H 1.084197 2.141898 3.416443 4.669258 5.871723 17 N 2.443308 3.437645 3.799554 5.214181 5.775953 18 O 3.265028 3.918607 3.910245 5.171461 5.410746 19 O 2.884720 4.075787 4.740819 6.157657 6.851642 20 H 2.149081 3.262911 3.687198 5.157840 5.988664 21 H 3.498631 3.895845 3.332619 4.547850 4.753296 22 O 5.036611 4.832018 3.642546 4.168456 3.671517 23 H 6.129296 5.368647 3.944004 3.499288 2.193723 24 H 5.655884 4.798598 3.416316 2.858814 2.176921 11 12 13 14 15 11 H 0.000000 12 H 1.754839 0.000000 13 H 2.510668 2.525739 0.000000 14 H 3.070076 2.479184 1.750487 0.000000 15 H 4.334323 4.798084 2.414862 3.077344 0.000000 16 H 5.883196 6.753600 4.682721 5.055034 2.492698 17 N 5.500355 6.839927 5.560497 5.880717 4.326264 18 O 4.971542 6.476345 5.564048 5.967330 4.830413 19 O 6.561808 7.892864 6.379402 6.791972 4.800839 20 H 6.100543 7.008385 5.676023 5.439963 4.176602 21 H 4.865856 5.793661 5.392639 4.901664 4.973187 22 O 3.895434 4.537635 5.181622 4.470693 5.780683 23 H 2.488032 2.575241 4.360712 3.839360 5.990462 24 H 3.075152 2.471239 3.856664 2.693338 5.337818 16 17 18 19 20 16 H 0.000000 17 N 2.799833 0.000000 18 O 3.805254 1.222181 0.000000 19 O 2.772859 1.206872 2.189476 0.000000 20 H 2.534929 2.115257 3.082022 2.510717 0.000000 21 H 4.392911 2.892939 2.859644 3.942887 2.480593 22 O 6.086124 4.765179 4.294533 5.940884 4.649261 23 H 7.198464 6.373297 5.771940 7.566158 6.551987 24 H 6.707107 6.462405 6.179407 7.597789 6.113001 21 22 23 24 21 H 0.000000 22 O 2.289254 0.000000 23 H 4.569457 2.590837 0.000000 24 H 4.461316 2.850509 1.754342 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.094324 -0.641383 0.147013 2 6 0 1.754855 -1.216848 -0.266051 3 6 0 0.593177 -0.277299 -0.364711 4 6 0 -0.542546 -0.768481 -0.735951 5 6 0 -1.785445 0.022929 -0.757546 6 6 0 -1.619142 1.499461 -0.580763 7 6 0 -0.397348 2.010757 -0.292809 8 6 0 0.725723 1.128602 -0.155369 9 6 0 2.068887 1.685399 0.174623 10 6 0 2.963314 0.679576 0.926624 11 1 0 2.532077 0.490223 1.912994 12 1 0 3.943877 1.125026 1.086370 13 1 0 1.941564 2.621351 0.724280 14 1 0 2.544644 1.962317 -0.781101 15 1 0 -0.256929 3.076639 -0.165048 16 1 0 -2.506298 2.118723 -0.651136 17 7 0 -2.676393 -0.461306 0.422914 18 8 0 -2.119831 -1.142166 1.271674 19 8 0 -3.823788 -0.088725 0.388159 20 1 0 -2.367869 -0.205274 -1.654000 21 1 0 -0.576480 -1.808220 -1.041765 22 8 0 1.574976 -2.394355 -0.523721 23 1 0 3.619829 -1.403475 0.720934 24 1 0 3.674697 -0.482463 -0.771193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3061614 0.5106851 0.4143867 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 883.2928803507 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-13362/572032/Gau-17123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001209 0.000037 -0.007115 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.091227484 A.U. after 17 cycles NFock= 17 Conv=0.70D-08 -V/T= 2.0087 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 0.003909178 -0.001098176 0.001511446 2 6 -0.019607598 0.001027579 -0.007744678 3 6 0.008902304 0.005947517 -0.071935066 4 6 -0.004483366 0.000058204 0.080852974 5 6 0.004849013 0.013243553 -0.004507355 6 6 -0.005287714 -0.002373243 0.003566776 7 6 -0.005412183 0.002179251 -0.001560733 8 6 0.009590769 0.001037241 -0.010621416 9 6 -0.001524343 -0.006404695 0.003062662 10 6 -0.001687113 0.002674045 0.004342016 11 1 0.000238333 -0.002152087 -0.000383250 12 1 -0.000056737 0.000349994 -0.002718171 13 1 0.001893681 0.000281738 -0.002488638 14 1 0.000403933 0.002483438 0.000315782 15 1 0.001330763 -0.000511591 -0.001773576 16 1 0.001293556 -0.001183409 0.000896497 17 7 -0.005447391 -0.013855521 0.002487585 18 8 0.003721916 0.003364795 0.002852098 19 8 0.004080729 -0.001107890 0.005128853 20 1 0.002171454 0.000132589 0.003163166 21 1 -0.002841363 -0.005436163 0.003453781 22 8 0.007128932 0.000435565 -0.005726254 23 1 -0.002560565 -0.000848768 -0.001694403 24 1 -0.000606188 0.001756033 -0.000480096 ------------------------------------------------------------------- Cartesian Forces: Max 0.080852974 RMS 0.013644931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088062683 RMS 0.008300110 Search for a local minimum. Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.45D-02 DEPred=-3.70D-02 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-01 DXNew= 8.4853D-01 2.4778D+00 Trust test= 6.62D-01 RLast= 8.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00245 0.00475 0.00638 Eigenvalues --- 0.00761 0.01239 0.01272 0.01570 0.01676 Eigenvalues --- 0.02035 0.02536 0.02820 0.03312 0.03405 Eigenvalues --- 0.04300 0.04472 0.05029 0.05556 0.05970 Eigenvalues --- 0.06270 0.06923 0.08018 0.08098 0.09510 Eigenvalues --- 0.09559 0.10673 0.12262 0.15891 0.15981 Eigenvalues --- 0.16017 0.16490 0.18707 0.19366 0.20612 Eigenvalues --- 0.21676 0.22490 0.24489 0.24800 0.24884 Eigenvalues --- 0.25000 0.27435 0.28350 0.28558 0.29204 Eigenvalues --- 0.29839 0.30738 0.30915 0.31836 0.31844 Eigenvalues --- 0.31882 0.31897 0.31967 0.31988 0.32052 Eigenvalues --- 0.33241 0.33286 0.34076 0.40769 0.46379 Eigenvalues --- 0.51808 0.53293 0.56917 0.92845 0.95146 Eigenvalues --- 1.05868 RFO step: Lambda=-1.98793241D-02 EMin= 2.30012135D-03 Quartic linear search produced a step of -0.22751. Iteration 1 RMS(Cart)= 0.08430170 RMS(Int)= 0.00276205 Iteration 2 RMS(Cart)= 0.00331861 RMS(Int)= 0.00068768 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00068766 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86339 -0.00060 0.00027 -0.00172 -0.00148 2.86192 R2 2.90913 -0.00082 -0.00074 -0.00231 -0.00302 2.90611 R3 2.05826 0.00304 0.00659 -0.00221 0.00438 2.06264 R4 2.07456 0.00188 0.00432 -0.00179 0.00254 2.07710 R5 2.82953 0.01699 -0.03215 0.06100 0.02883 2.85836 R6 2.30304 -0.00907 0.00126 -0.00619 -0.00493 2.29811 R7 2.44129 0.08806 0.07980 0.11662 0.19635 2.63764 R8 2.69771 0.00561 -0.02010 0.03264 0.01298 2.71069 R9 2.78476 0.00700 0.03843 -0.02888 0.00899 2.79375 R10 2.04905 0.00346 0.00251 0.00319 0.00570 2.05475 R11 2.82769 -0.00064 0.00376 -0.00743 -0.00403 2.82366 R12 2.94079 0.01474 -0.01204 0.04510 0.03307 2.97386 R13 2.06571 0.00248 0.00588 -0.00243 0.00345 2.06916 R14 2.56134 0.00993 -0.00399 0.01472 0.01086 2.57220 R15 2.04884 0.00163 0.00498 -0.00304 0.00194 2.05077 R16 2.71120 -0.00062 -0.01830 0.02182 0.00400 2.71520 R17 2.04592 0.00199 0.00561 -0.00296 0.00265 2.04858 R18 2.81754 -0.00106 0.00773 -0.01137 -0.00361 2.81393 R19 2.91360 0.00044 -0.00217 0.00200 -0.00021 2.91339 R20 2.06520 0.00237 0.00591 -0.00273 0.00318 2.06838 R21 2.08422 0.00236 0.00280 0.00097 0.00377 2.08799 R22 2.06555 0.00208 0.00608 -0.00347 0.00261 2.06816 R23 2.05750 0.00273 0.00710 -0.00346 0.00364 2.06114 R24 2.30959 -0.00574 0.00073 -0.00456 -0.00382 2.30576 R25 2.28066 0.00664 0.00435 -0.00005 0.00429 2.28495 A1 1.97002 0.00125 -0.00561 0.00674 0.00105 1.97107 A2 1.88012 -0.00006 0.00549 -0.00634 -0.00069 1.87943 A3 1.86953 -0.00059 0.00367 -0.00533 -0.00163 1.86790 A4 1.95476 -0.00038 -0.00551 0.00875 0.00317 1.95793 A5 1.92234 -0.00012 0.00070 0.00177 0.00253 1.92487 A6 1.86183 -0.00020 0.00197 -0.00706 -0.00505 1.85678 A7 2.05498 -0.00054 0.01048 -0.01382 -0.00343 2.05155 A8 2.15922 -0.00103 -0.00706 0.00226 -0.00476 2.15447 A9 2.06897 0.00157 -0.00342 0.01155 0.00818 2.07715 A10 2.05152 0.01187 0.00463 0.01819 0.02297 2.07449 A11 2.13680 -0.00474 -0.00162 -0.00444 -0.00596 2.13084 A12 2.09232 -0.00705 -0.00301 -0.01250 -0.01588 2.07644 A13 2.14301 -0.00757 -0.01464 0.00058 -0.01574 2.12728 A14 2.06365 0.00605 0.01132 0.00215 0.01393 2.07757 A15 2.07652 0.00152 0.00226 -0.00286 0.00008 2.07660 A16 2.02024 -0.00311 -0.02073 0.02527 0.00412 2.02437 A17 1.88036 0.00600 0.01036 -0.00040 0.00853 1.88889 A18 1.92760 0.00128 -0.00618 0.02625 0.02284 1.95044 A19 1.85569 -0.00215 0.01295 -0.02876 -0.01471 1.84098 A20 1.94132 0.00156 -0.01057 0.02178 0.01145 1.95276 A21 1.82562 -0.00364 0.01700 -0.05676 -0.04006 1.78556 A22 2.09153 0.01060 0.01349 0.00930 0.02193 2.11346 A23 2.05443 -0.00545 -0.00333 -0.00993 -0.01291 2.04152 A24 2.13640 -0.00515 -0.01015 0.00057 -0.00904 2.12736 A25 2.08752 0.01049 0.01579 0.00779 0.02357 2.11108 A26 2.10990 -0.00437 -0.01410 0.00637 -0.00773 2.10217 A27 2.08577 -0.00612 -0.00171 -0.01416 -0.01587 2.06990 A28 2.11625 -0.00311 -0.00023 -0.00471 -0.00469 2.11156 A29 2.07587 0.00136 0.00417 -0.00256 0.00151 2.07739 A30 2.09067 0.00176 -0.00385 0.00687 0.00289 2.09356 A31 1.96810 0.00183 -0.00571 0.01226 0.00657 1.97467 A32 1.90307 0.00050 0.00481 0.00503 0.00998 1.91304 A33 1.86562 -0.00135 0.00640 -0.02135 -0.01491 1.85071 A34 1.96165 -0.00059 -0.01132 0.02074 0.00931 1.97096 A35 1.91367 -0.00039 0.00207 -0.00732 -0.00537 1.90831 A36 1.84529 -0.00018 0.00486 -0.01318 -0.00815 1.83713 A37 1.94136 0.00162 -0.00497 0.00978 0.00483 1.94619 A38 1.91976 0.00022 -0.00162 0.00612 0.00448 1.92424 A39 1.92700 -0.00109 0.00012 -0.00351 -0.00343 1.92357 A40 1.90105 -0.00033 0.00034 0.00272 0.00305 1.90410 A41 1.90405 -0.00052 0.00548 -0.01054 -0.00504 1.89901 A42 1.86898 0.00005 0.00086 -0.00518 -0.00429 1.86469 A43 2.02575 0.00071 -0.01169 0.01760 0.00530 2.03105 A44 2.01130 -0.00022 0.00989 -0.01379 -0.00450 2.00680 A45 2.24583 -0.00049 0.00152 -0.00606 -0.00516 2.24067 D1 0.39702 0.00013 0.00101 0.00966 0.01074 0.40777 D2 -2.74805 -0.00020 0.00063 0.00668 0.00742 -2.74064 D3 2.56421 0.00045 -0.00585 0.02076 0.01500 2.57921 D4 -0.58087 0.00012 -0.00623 0.01778 0.01168 -0.56920 D5 -1.72177 -0.00009 0.00115 0.00691 0.00805 -1.71371 D6 1.41634 -0.00043 0.00077 0.00393 0.00472 1.42107 D7 -0.89264 -0.00025 0.00080 -0.00687 -0.00608 -0.89872 D8 1.21517 0.00054 -0.00299 0.00704 0.00402 1.21919 D9 -3.00911 0.00006 -0.00286 0.00229 -0.00060 -3.00971 D10 -3.01826 -0.00082 0.00165 -0.01006 -0.00832 -3.02659 D11 -0.91045 -0.00003 -0.00214 0.00386 0.00177 -0.90868 D12 1.14845 -0.00050 -0.00201 -0.00090 -0.00285 1.14560 D13 1.19596 -0.00025 0.00223 -0.00795 -0.00570 1.19026 D14 -2.97942 0.00054 -0.00156 0.00596 0.00440 -2.97502 D15 -0.92051 0.00006 -0.00143 0.00121 -0.00022 -0.92073 D16 3.12448 0.00033 -0.00270 0.01898 0.01683 3.14131 D17 0.05971 -0.00049 -0.00270 0.00063 -0.00232 0.05739 D18 -0.01381 0.00066 -0.00233 0.02182 0.02003 0.00622 D19 -3.07858 -0.00017 -0.00232 0.00347 0.00088 -3.07770 D20 3.04461 0.00173 -0.03397 0.13343 0.09906 -3.13952 D21 -0.09502 0.00152 -0.05809 0.21791 0.16102 0.06600 D22 -0.17176 0.00261 -0.03392 0.15162 0.11798 -0.05378 D23 2.97180 0.00240 -0.05804 0.23609 0.17994 -3.13145 D24 3.11090 0.00026 0.01181 -0.03628 -0.02453 3.08637 D25 -0.00061 -0.00015 0.00577 -0.02091 -0.01493 -0.01553 D26 0.04787 -0.00139 0.01149 -0.05635 -0.04535 0.00252 D27 -3.06364 -0.00180 0.00545 -0.04099 -0.03575 -3.09939 D28 0.20016 -0.00269 0.03671 -0.16473 -0.12583 0.07434 D29 -1.87346 -0.00235 0.02653 -0.14365 -0.11584 -1.98930 D30 2.42558 -0.00198 0.00363 -0.08969 -0.08469 2.34089 D31 -2.94341 -0.00247 0.06046 -0.24979 -0.18774 -3.13115 D32 1.26615 -0.00213 0.05028 -0.22872 -0.17775 1.08840 D33 -0.71799 -0.00176 0.02738 -0.17476 -0.14660 -0.86459 D34 -0.10552 -0.00075 -0.02590 0.08355 0.05961 -0.04591 D35 3.07869 -0.00060 -0.02600 0.08516 0.06043 3.13912 D36 1.98163 0.00341 -0.01701 0.07774 0.06230 2.04393 D37 -1.11735 0.00356 -0.01712 0.07935 0.06312 -1.05423 D38 -2.32409 -0.00130 0.00485 0.00569 0.01273 -2.31135 D39 0.86012 -0.00115 0.00475 0.00730 0.01356 0.87367 D40 0.25780 -0.00147 -0.01284 0.03937 0.02593 0.28373 D41 -2.90817 -0.00118 0.00508 -0.04914 -0.04461 -2.95279 D42 -1.91826 0.00007 -0.00194 0.02633 0.02483 -1.89344 D43 1.19895 0.00036 0.01599 -0.06218 -0.04571 1.15323 D44 2.30915 0.00096 -0.00522 0.04111 0.03599 2.34514 D45 -0.85682 0.00125 0.01271 -0.04741 -0.03456 -0.89138 D46 -0.00390 -0.00001 0.00453 -0.00389 0.00230 -0.00160 D47 3.13757 0.00031 0.00778 -0.01447 -0.00634 3.13123 D48 3.09301 -0.00015 0.00483 -0.00582 0.00139 3.09440 D49 -0.04870 0.00017 0.00808 -0.01641 -0.00725 -0.05595 D50 0.04086 -0.00027 0.00476 -0.01967 -0.01544 0.02542 D51 -3.13107 0.00013 0.01086 -0.03532 -0.02515 3.12696 D52 -3.10062 -0.00058 0.00146 -0.00923 -0.00696 -3.10758 D53 0.01063 -0.00018 0.00756 -0.02489 -0.01667 -0.00604 D54 -0.50994 0.00110 -0.00684 0.02860 0.02177 -0.48817 D55 -2.70175 0.00016 0.00823 -0.01116 -0.00321 -2.70496 D56 1.59426 0.00082 -0.00353 0.01266 0.00914 1.60339 D57 2.66129 0.00079 -0.01279 0.04394 0.03140 2.69269 D58 0.46948 -0.00015 0.00228 0.00418 0.00642 0.47590 D59 -1.51770 0.00050 -0.00949 0.02800 0.01877 -1.49893 D60 0.95568 0.00007 0.00136 -0.01047 -0.00908 0.94660 D61 -1.16310 -0.00102 0.00625 -0.02616 -0.01987 -1.18297 D62 3.08553 -0.00060 0.00189 -0.01562 -0.01365 3.07188 D63 3.11544 0.00170 -0.00479 0.02192 0.01706 3.13250 D64 0.99666 0.00061 0.00010 0.00623 0.00627 1.00293 D65 -1.03790 0.00103 -0.00425 0.01677 0.01249 -1.02540 D66 -1.12078 0.00085 -0.00439 0.01352 0.00913 -1.11165 D67 3.04363 -0.00023 0.00050 -0.00217 -0.00167 3.04196 D68 1.00907 0.00019 -0.00385 0.00837 0.00455 1.01362 Item Value Threshold Converged? Maximum Force 0.088063 0.000450 NO RMS Force 0.008300 0.000300 NO Maximum Displacement 0.437255 0.001800 NO RMS Displacement 0.083963 0.001200 NO Predicted change in Energy=-1.427891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054407 0.081067 0.013754 2 6 0 -0.137383 0.020328 1.524719 3 6 0 1.162253 -0.066218 2.293716 4 6 0 1.117757 -0.123238 3.687623 5 6 0 2.346573 -0.206295 4.505391 6 6 0 3.637547 -0.125864 3.757330 7 6 0 3.658676 -0.037906 2.399190 8 6 0 2.438570 -0.021555 1.640554 9 6 0 2.487193 0.094141 0.156784 10 6 0 1.252276 -0.512259 -0.538986 11 1 0 1.262263 -1.598233 -0.403622 12 1 0 1.326409 -0.326813 -1.611253 13 1 0 3.430835 -0.319025 -0.213152 14 1 0 2.537036 1.175707 -0.063594 15 1 0 4.601088 0.029574 1.867690 16 1 0 4.549777 -0.182816 4.342394 17 7 0 2.364886 -1.605413 5.225570 18 8 0 1.606987 -2.452891 4.782675 19 8 0 3.207838 -1.726935 6.083876 20 1 0 2.319996 0.490411 5.349676 21 1 0 0.151036 -0.166765 4.183439 22 8 0 -1.186174 0.044606 2.139838 23 1 0 -0.936878 -0.420786 -0.387205 24 1 0 -0.143067 1.138958 -0.271110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514461 0.000000 3 C 2.588472 1.512581 0.000000 4 C 3.861738 2.504823 1.395782 0.000000 5 C 5.101186 3.886619 2.512716 1.478389 0.000000 6 C 5.261912 4.388169 2.876249 2.520756 1.494215 7 C 4.414912 3.895915 2.498811 2.850195 2.487178 8 C 2.978582 2.578897 1.434435 2.438315 2.872262 9 C 2.545656 2.960591 2.519457 3.793341 4.361241 10 C 1.537849 2.544343 2.869017 4.246605 5.170768 11 H 2.174367 2.880494 3.103660 4.351411 5.216477 12 H 2.171098 3.478148 3.917096 5.306888 6.202306 13 H 3.515462 3.983408 3.390393 4.539241 4.842828 14 H 2.814214 3.318156 2.998219 4.215832 4.777220 15 H 5.011324 4.750876 3.466448 3.933078 3.477921 16 H 6.324972 5.472662 3.960555 3.494429 2.209350 17 N 5.988340 4.754017 3.522955 2.473349 1.573697 18 O 5.650113 4.446787 3.476911 2.620262 2.381401 19 O 7.124430 5.918559 4.616027 3.561224 2.354939 20 H 5.854692 4.570556 3.314980 2.141113 1.094952 21 H 4.182094 2.680855 2.145629 1.087326 2.219369 22 O 2.408829 1.216110 2.356071 2.780631 4.259002 23 H 1.091503 2.118779 3.423362 4.573213 5.896148 24 H 1.099155 2.115743 3.120039 4.342163 5.551845 6 7 8 9 10 6 C 0.000000 7 C 1.361150 0.000000 8 C 2.434989 1.436821 0.000000 9 C 3.786245 2.533415 1.489068 0.000000 10 C 4.929215 3.827355 2.529521 1.541699 0.000000 11 H 5.012322 4.004144 2.836947 2.163016 1.094423 12 H 5.848370 4.648289 3.450266 2.156519 1.090707 13 H 3.980549 2.637284 2.123512 1.094540 2.211250 14 H 4.183859 2.965845 2.085007 1.104915 2.173899 15 H 2.126807 1.084059 2.175014 2.720279 4.159352 16 H 1.085221 2.142686 3.432657 4.674429 5.899993 17 N 2.442224 3.481292 3.919997 5.347526 5.971850 18 O 3.254161 3.965171 4.059045 5.353597 5.675557 19 O 2.856727 4.078355 4.821120 6.242280 7.011559 20 H 2.156687 3.282766 3.746165 5.210673 6.068090 21 H 3.512692 3.937473 3.423473 4.662581 4.861419 22 O 5.090543 4.852488 3.659567 4.174756 3.665001 23 H 6.179767 5.387923 3.957884 3.505045 2.196316 24 H 5.667553 4.792574 3.415568 2.862343 2.178362 11 12 13 14 15 11 H 0.000000 12 H 1.754706 0.000000 13 H 2.524947 2.526530 0.000000 14 H 3.071711 2.473547 1.747990 0.000000 15 H 4.353891 4.790989 2.412658 3.050212 0.000000 16 H 5.944394 6.771761 4.692929 5.030849 2.484331 17 N 5.736169 7.032453 5.689528 5.978254 4.353060 18 O 5.267538 6.743978 5.730453 6.125197 4.860494 19 O 6.774176 8.044571 6.456353 6.831302 4.775216 20 H 6.211414 7.078813 5.730113 5.460790 4.188075 21 H 4.932044 5.914861 5.487284 5.052972 5.020379 22 O 3.893963 4.530089 5.194763 4.471777 5.793676 23 H 2.494568 2.574800 4.372364 3.836873 5.996369 24 H 3.079728 2.470593 3.860292 2.688376 5.320922 16 17 18 19 20 16 H 0.000000 17 N 2.752731 0.000000 18 O 3.742606 1.220158 0.000000 19 O 2.686608 1.209143 2.186975 0.000000 20 H 2.537671 2.099975 3.081055 2.498786 0.000000 21 H 4.401641 2.838463 2.775833 3.922987 2.548799 22 O 6.148504 4.985412 4.585175 6.164506 4.774414 23 H 7.247697 6.618778 6.109693 7.794843 6.659527 24 H 6.712249 6.635879 6.442423 7.734840 6.170942 21 22 23 24 21 H 0.000000 22 O 2.451350 0.000000 23 H 4.705196 2.581604 0.000000 24 H 4.651281 2.845759 1.753971 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.181913 -0.600535 0.122038 2 6 0 1.850188 -1.222612 -0.242816 3 6 0 0.649350 -0.306575 -0.325059 4 6 0 -0.591613 -0.850968 -0.659505 5 6 0 -1.808235 -0.017240 -0.761296 6 6 0 -1.611224 1.453084 -0.582380 7 6 0 -0.385766 1.967463 -0.288444 8 6 0 0.758519 1.111512 -0.138740 9 6 0 2.092412 1.699801 0.164523 10 6 0 3.034439 0.721352 0.893948 11 1 0 2.645166 0.531697 1.899065 12 1 0 4.008409 1.196672 1.016811 13 1 0 1.963555 2.646160 0.699143 14 1 0 2.533763 1.974358 -0.810497 15 1 0 -0.252828 3.036834 -0.170304 16 1 0 -2.493603 2.080492 -0.656342 17 7 0 -2.798895 -0.450500 0.382121 18 8 0 -2.322421 -1.111349 1.290437 19 8 0 -3.914557 0.006805 0.291588 20 1 0 -2.381802 -0.245102 -1.665741 21 1 0 -0.677639 -1.926803 -0.791623 22 8 0 1.705381 -2.407291 -0.476246 23 1 0 3.752498 -1.343448 0.682299 24 1 0 3.727631 -0.434375 -0.817495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3278431 0.4817214 0.3942017 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 872.9342805079 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= 5.54D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999940 0.010112 0.004121 0.000027 Ang= 1.25 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) = -667.099526256 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004015614 -0.000209095 0.001078710 2 6 -0.010021742 -0.002456718 0.000039311 3 6 0.006636893 0.004354846 0.027864616 4 6 -0.000736005 -0.002731802 -0.025834502 5 6 -0.000459877 0.003221653 -0.008520911 6 6 -0.002945755 -0.000184760 -0.000926180 7 6 -0.004710789 0.001627476 0.002580477 8 6 -0.000059913 0.004417039 0.002181971 9 6 -0.001553259 -0.004190611 0.001608584 10 6 -0.000200654 0.001592435 0.001197540 11 1 0.000024742 -0.001195297 0.000060100 12 1 -0.000183746 0.000085463 -0.001650517 13 1 0.000344040 -0.000558394 -0.001730985 14 1 0.000272375 0.001606204 0.000261325 15 1 0.001144258 -0.001212875 -0.000521498 16 1 0.000857614 0.000241235 0.000130338 17 7 0.004020703 -0.017456671 -0.002438513 18 8 -0.000501017 0.005847618 0.003572753 19 8 -0.000289256 0.002254653 0.004736102 20 1 0.000528751 0.003204986 -0.000127978 21 1 -0.000596680 0.000964184 -0.001060520 22 8 0.005570426 0.000289484 -0.001266941 23 1 -0.001111904 -0.000533614 -0.000874070 24 1 -0.000044817 0.001022560 -0.000359210 ------------------------------------------------------------------- Cartesian Forces: Max 0.027864616 RMS 0.005625854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025835623 RMS 0.002812769 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= -8.30D-03 DEPred=-1.43D-02 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-01 DXNew= 1.4270D+00 1.6090D+00 Trust test= 5.81D-01 RLast= 5.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00262 0.00321 0.00482 0.00636 Eigenvalues --- 0.00755 0.01243 0.01289 0.01573 0.01673 Eigenvalues --- 0.02039 0.02534 0.02819 0.03260 0.03391 Eigenvalues --- 0.04249 0.04383 0.05005 0.05544 0.05954 Eigenvalues --- 0.06150 0.07142 0.08063 0.08150 0.09558 Eigenvalues --- 0.09616 0.10730 0.12302 0.15887 0.15967 Eigenvalues --- 0.15989 0.16566 0.18841 0.19372 0.20651 Eigenvalues --- 0.21689 0.22497 0.24526 0.24766 0.24898 Eigenvalues --- 0.24996 0.27422 0.28225 0.28365 0.29031 Eigenvalues --- 0.29781 0.30717 0.30950 0.31835 0.31841 Eigenvalues --- 0.31882 0.31890 0.31967 0.31988 0.32058 Eigenvalues --- 0.33238 0.33283 0.34100 0.42555 0.50343 Eigenvalues --- 0.51681 0.55514 0.58517 0.92695 0.95040 Eigenvalues --- 1.05400 RFO step: Lambda=-6.25850533D-03 EMin= 2.30016760D-03 Quartic linear search produced a step of -0.21362. Iteration 1 RMS(Cart)= 0.06529769 RMS(Int)= 0.01755966 Iteration 2 RMS(Cart)= 0.01789196 RMS(Int)= 0.00743604 Iteration 3 RMS(Cart)= 0.00094252 RMS(Int)= 0.00737278 Iteration 4 RMS(Cart)= 0.00002764 RMS(Int)= 0.00737275 Iteration 5 RMS(Cart)= 0.00000131 RMS(Int)= 0.00737275 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00737275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86192 0.00021 0.00032 -0.00074 -0.00043 2.86148 R2 2.90611 -0.00127 0.00064 -0.00340 -0.00294 2.90317 R3 2.06264 0.00147 -0.00094 0.00375 0.00282 2.06546 R4 2.07710 0.00108 -0.00054 0.00237 0.00183 2.07893 R5 2.85836 0.00326 -0.00616 0.03728 0.03126 2.88962 R6 2.29811 -0.00544 0.00105 -0.00343 -0.00238 2.29573 R7 2.63764 -0.02584 -0.04194 0.02951 -0.01197 2.62567 R8 2.71069 -0.00238 -0.00277 0.01302 0.01039 2.72108 R9 2.79375 0.00120 -0.00192 0.00259 0.00112 2.79487 R10 2.05475 0.00001 -0.00122 0.00209 0.00088 2.05563 R11 2.82366 -0.00393 0.00086 -0.01163 -0.01080 2.81286 R12 2.97386 0.01104 -0.00706 0.05045 0.04338 3.01724 R13 2.06916 0.00193 -0.00074 0.00459 0.00386 2.07302 R14 2.57220 -0.00435 -0.00232 0.00215 -0.00063 2.57157 R15 2.05077 0.00078 -0.00041 0.00119 0.00078 2.05155 R16 2.71520 -0.00390 -0.00085 0.00793 0.00663 2.72182 R17 2.04858 0.00117 -0.00057 0.00270 0.00213 2.05070 R18 2.81393 0.00008 0.00077 -0.00303 -0.00225 2.81168 R19 2.91339 -0.00098 0.00005 -0.00018 -0.00021 2.91318 R20 2.06838 0.00109 -0.00068 0.00230 0.00162 2.07000 R21 2.08799 0.00153 -0.00080 0.00450 0.00370 2.09168 R22 2.06816 0.00119 -0.00056 0.00227 0.00171 2.06987 R23 2.06114 0.00162 -0.00078 0.00351 0.00274 2.06388 R24 2.30576 -0.00505 0.00082 -0.00577 -0.00495 2.30081 R25 2.28495 0.00293 -0.00092 0.00289 0.00197 2.28692 A1 1.97107 0.00059 -0.00022 0.00299 0.00258 1.97365 A2 1.87943 0.00005 0.00015 -0.00242 -0.00225 1.87719 A3 1.86790 -0.00017 0.00035 0.00103 0.00146 1.86936 A4 1.95793 -0.00059 -0.00068 -0.00102 -0.00164 1.95630 A5 1.92487 0.00008 -0.00054 0.00284 0.00232 1.92719 A6 1.85678 0.00003 0.00108 -0.00380 -0.00274 1.85404 A7 2.05155 -0.00069 0.00073 -0.01122 -0.01034 2.04121 A8 2.15447 0.00230 0.00102 0.00219 0.00303 2.15749 A9 2.07715 -0.00161 -0.00175 0.00890 0.00698 2.08412 A10 2.07449 -0.00278 -0.00491 0.00465 -0.00127 2.07322 A11 2.13084 -0.00053 0.00127 -0.00010 0.00071 2.13156 A12 2.07644 0.00337 0.00339 -0.00229 0.00187 2.07831 A13 2.12728 0.00101 0.00336 -0.00281 -0.00108 2.12620 A14 2.07757 -0.00173 -0.00298 0.00228 -0.00475 2.07282 A15 2.07660 0.00078 -0.00002 0.00819 0.00408 2.08068 A16 2.02437 -0.00041 -0.00088 0.00707 0.00670 2.03107 A17 1.88889 0.00240 -0.00182 0.02557 0.02353 1.91242 A18 1.95044 -0.00054 -0.00488 -0.00115 -0.00633 1.94412 A19 1.84098 0.00007 0.00314 0.00295 0.00544 1.84643 A20 1.95276 -0.00074 -0.00245 -0.01536 -0.01784 1.93492 A21 1.78556 -0.00057 0.00856 -0.02006 -0.01130 1.77425 A22 2.11346 -0.00196 -0.00469 0.00369 -0.00088 2.11258 A23 2.04152 0.00131 0.00276 -0.00153 0.00110 2.04262 A24 2.12736 0.00066 0.00193 -0.00144 0.00035 2.12770 A25 2.11108 -0.00125 -0.00503 0.00495 -0.00035 2.11074 A26 2.10217 0.00046 0.00165 -0.00153 0.00024 2.10241 A27 2.06990 0.00078 0.00339 -0.00337 0.00014 2.07004 A28 2.11156 -0.00075 0.00100 -0.00517 -0.00418 2.10738 A29 2.07739 0.00032 -0.00032 -0.00037 -0.00071 2.07668 A30 2.09356 0.00046 -0.00062 0.00654 0.00555 2.09910 A31 1.97467 0.00099 -0.00140 0.01035 0.00897 1.98364 A32 1.91304 0.00093 -0.00213 0.01238 0.01030 1.92334 A33 1.85071 -0.00099 0.00319 -0.01557 -0.01244 1.83827 A34 1.97096 -0.00128 -0.00199 -0.00063 -0.00278 1.96819 A35 1.90831 0.00013 0.00115 -0.00347 -0.00225 1.90606 A36 1.83713 0.00018 0.00174 -0.00546 -0.00370 1.83343 A37 1.94619 -0.00040 -0.00103 0.00637 0.00521 1.95141 A38 1.92424 0.00016 -0.00096 0.00027 -0.00072 1.92353 A39 1.92357 -0.00006 0.00073 -0.00304 -0.00221 1.92136 A40 1.90410 0.00010 -0.00065 0.00071 0.00013 1.90423 A41 1.89901 0.00035 0.00108 -0.00204 -0.00096 1.89805 A42 1.86469 -0.00014 0.00092 -0.00266 -0.00177 1.86292 A43 2.03105 -0.00119 -0.00113 0.02293 -0.02461 2.00643 A44 2.00680 -0.00049 0.00096 0.01105 -0.03460 1.97219 A45 2.24067 0.00224 0.00110 0.01772 -0.03396 2.20671 D1 0.40777 0.00078 -0.00230 0.03172 0.02940 0.43716 D2 -2.74064 0.00027 -0.00158 0.00888 0.00730 -2.73334 D3 2.57921 0.00046 -0.00320 0.03066 0.02740 2.60661 D4 -0.56920 -0.00005 -0.00249 0.00782 0.00530 -0.56389 D5 -1.71371 0.00043 -0.00172 0.02561 0.02388 -1.68984 D6 1.42107 -0.00008 -0.00101 0.00278 0.00178 1.42284 D7 -0.89872 -0.00003 0.00130 -0.01269 -0.01145 -0.91017 D8 1.21919 -0.00006 -0.00086 -0.00733 -0.00826 1.21093 D9 -3.00971 -0.00016 0.00013 -0.01229 -0.01220 -3.02192 D10 -3.02659 -0.00008 0.00178 -0.01096 -0.00918 -3.03576 D11 -0.90868 -0.00012 -0.00038 -0.00559 -0.00599 -0.91467 D12 1.14560 -0.00022 0.00061 -0.01055 -0.00993 1.13567 D13 1.19026 0.00021 0.00122 -0.00741 -0.00622 1.18404 D14 -2.97502 0.00017 -0.00094 -0.00205 -0.00303 -2.97804 D15 -0.92073 0.00007 0.00005 -0.00701 -0.00698 -0.92771 D16 3.14131 0.00068 -0.00359 0.02160 0.01793 -3.12394 D17 0.05739 -0.00048 0.00050 -0.02469 -0.02417 0.03323 D18 0.00622 0.00115 -0.00428 0.04341 0.03907 0.04529 D19 -3.07770 -0.00001 -0.00019 -0.00288 -0.00303 -3.08073 D20 -3.13952 -0.00038 -0.02116 0.03916 0.01794 -3.12159 D21 0.06600 -0.00157 -0.03440 -0.10220 -0.13631 -0.07031 D22 -0.05378 0.00062 -0.02520 0.08406 0.05869 0.00491 D23 -3.13145 -0.00057 -0.03844 -0.05730 -0.09555 3.05619 D24 3.08637 0.00050 0.00524 0.02086 0.02612 3.11249 D25 -0.01553 -0.00025 0.00319 -0.00857 -0.00530 -0.02084 D26 0.00252 -0.00047 0.00969 -0.02570 -0.01600 -0.01348 D27 -3.09939 -0.00122 0.00764 -0.05513 -0.04742 3.13637 D28 0.07434 -0.00008 0.02688 -0.09464 -0.06795 0.00638 D29 -1.98930 -0.00167 0.02475 -0.12159 -0.09719 -2.08650 D30 2.34089 -0.00205 0.01809 -0.11144 -0.09356 2.24733 D31 -3.13115 0.00102 0.04010 0.04643 0.08665 -3.04450 D32 1.08840 -0.00057 0.03797 0.01949 0.05741 1.14581 D33 -0.86459 -0.00095 0.03132 0.02964 0.06104 -0.80355 D34 -0.04591 -0.00050 -0.01273 0.04912 0.03610 -0.00982 D35 3.13912 -0.00084 -0.01291 0.03077 0.01761 -3.12646 D36 2.04393 0.00234 -0.01331 0.08776 0.07428 2.11820 D37 -1.05423 0.00200 -0.01348 0.06941 0.05579 -0.99845 D38 -2.31135 0.00138 -0.00272 0.05910 0.05613 -2.25522 D39 0.87367 0.00104 -0.00290 0.04076 0.03764 0.91131 D40 0.28373 -0.00271 -0.00554 -0.25860 -0.25609 0.02764 D41 -2.95279 0.00308 0.00953 0.26583 0.26821 -2.68457 D42 -1.89344 -0.00362 -0.00530 -0.28326 -0.28140 -2.17483 D43 1.15323 0.00217 0.00977 0.24117 0.24291 1.39614 D44 2.34514 -0.00259 -0.00769 -0.25891 -0.25901 2.08613 D45 -0.89138 0.00320 0.00738 0.26552 0.26530 -0.62608 D46 -0.00160 0.00083 -0.00049 0.00423 0.00337 0.00176 D47 3.13123 0.00098 0.00135 0.01037 0.01159 -3.14037 D48 3.09440 0.00119 -0.00030 0.02349 0.02278 3.11718 D49 -0.05595 0.00134 0.00155 0.02963 0.03100 -0.02495 D50 0.02542 -0.00021 0.00330 -0.01852 -0.01519 0.01022 D51 3.12696 0.00055 0.00537 0.01102 0.01649 -3.13974 D52 -3.10758 -0.00035 0.00149 -0.02456 -0.02326 -3.13084 D53 -0.00604 0.00040 0.00356 0.00498 0.00842 0.00238 D54 -0.48817 0.00054 -0.00465 0.03118 0.02653 -0.46164 D55 -2.70496 0.00075 0.00069 0.01412 0.01476 -2.69020 D56 1.60339 0.00062 -0.00195 0.02264 0.02070 1.62409 D57 2.69269 -0.00017 -0.00671 0.00234 -0.00451 2.68818 D58 0.47590 0.00003 -0.00137 -0.01472 -0.01628 0.45961 D59 -1.49893 -0.00010 -0.00401 -0.00621 -0.01035 -1.50928 D60 0.94660 -0.00049 0.00194 -0.01875 -0.01692 0.92969 D61 -1.18297 -0.00049 0.00425 -0.02374 -0.01954 -1.20251 D62 3.07188 -0.00058 0.00292 -0.01983 -0.01697 3.05491 D63 3.13250 0.00053 -0.00365 0.00608 0.00233 3.13484 D64 1.00293 0.00052 -0.00134 0.00108 -0.00028 1.00264 D65 -1.02540 0.00043 -0.00267 0.00500 0.00228 -1.02312 D66 -1.11165 0.00006 -0.00195 -0.00336 -0.00539 -1.11704 D67 3.04196 0.00005 0.00036 -0.00835 -0.00800 3.03396 D68 1.01362 -0.00004 -0.00097 -0.00444 -0.00544 1.00819 Item Value Threshold Converged? Maximum Force 0.025836 0.000450 NO RMS Force 0.002813 0.000300 NO Maximum Displacement 0.499368 0.001800 NO RMS Displacement 0.075769 0.001200 NO Predicted change in Energy=-4.750311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060611 0.094869 0.005847 2 6 0 -0.146953 -0.020365 1.513217 3 6 0 1.174285 -0.091032 2.279736 4 6 0 1.139391 -0.218717 3.662862 5 6 0 2.375830 -0.268162 4.472901 6 6 0 3.659675 -0.165228 3.726727 7 6 0 3.675852 -0.044612 2.371362 8 6 0 2.449759 -0.010624 1.616325 9 6 0 2.484807 0.119312 0.134547 10 6 0 1.246717 -0.472696 -0.567703 11 1 0 1.263240 -1.563038 -0.464628 12 1 0 1.312433 -0.256751 -1.636278 13 1 0 3.426263 -0.280035 -0.257986 14 1 0 2.529802 1.207536 -0.062709 15 1 0 4.617396 0.028603 1.836794 16 1 0 4.574373 -0.214894 4.309360 17 7 0 2.442476 -1.653882 5.263243 18 8 0 1.516125 -2.413801 5.046929 19 8 0 3.094997 -1.587242 6.280260 20 1 0 2.343643 0.455532 5.296689 21 1 0 0.175329 -0.197982 4.166292 22 8 0 -1.194633 -0.029093 2.128158 23 1 0 -0.941491 -0.397952 -0.413454 24 1 0 -0.157621 1.162032 -0.243195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514232 0.000000 3 C 2.594243 1.529122 0.000000 4 C 3.861618 2.512965 1.389446 0.000000 5 C 5.101236 3.896866 2.507002 1.478983 0.000000 6 C 5.268123 4.405794 2.876882 2.521661 1.488499 7 C 4.424508 3.918014 2.503674 2.851652 2.481229 8 C 2.984413 2.598776 1.439935 2.438992 2.869115 9 C 2.548786 2.974290 2.522607 3.791229 4.356986 10 C 1.536293 2.545024 2.873817 4.239541 5.169567 11 H 2.173151 2.877560 3.115485 4.342662 5.224343 12 H 2.169208 3.479225 3.921953 5.302101 6.201050 13 H 3.516880 3.996555 3.398110 4.539448 4.846116 14 H 2.820100 3.340105 3.001791 4.224609 4.772122 15 H 5.023993 4.775575 3.473546 3.936015 3.473003 16 H 6.332397 5.490644 3.961731 3.495293 2.205261 17 N 6.079785 4.841096 3.598906 2.513752 1.596654 18 O 5.847395 4.580555 3.628977 2.622206 2.381674 19 O 7.221885 5.974114 4.683159 3.542320 2.350260 20 H 5.822673 4.554580 3.281484 2.138744 1.096994 21 H 4.177407 2.678473 2.137392 1.087790 2.222868 22 O 2.409476 1.214850 2.374571 2.799811 4.278221 23 H 1.092994 2.118001 3.438602 4.580235 5.907447 24 H 1.100122 2.117348 3.115979 4.341197 5.541245 6 7 8 9 10 6 C 0.000000 7 C 1.360818 0.000000 8 C 2.437539 1.440327 0.000000 9 C 3.790123 2.539449 1.487877 0.000000 10 C 4.935487 3.836933 2.535902 1.541589 0.000000 11 H 5.026354 4.021089 2.854502 2.163686 1.095328 12 H 5.854891 4.657460 3.454492 2.156782 1.092156 13 H 3.993194 2.651639 2.130535 1.095399 2.209856 14 H 4.185800 2.967491 2.075928 1.106872 2.173593 15 H 2.127592 1.085186 2.179174 2.730167 4.170658 16 H 1.085634 2.142935 3.436299 4.680496 5.909780 17 N 2.461412 3.531848 4.000046 5.426743 6.068359 18 O 3.375473 4.175660 4.291384 5.611284 5.946811 19 O 2.976830 4.242238 4.965315 6.407375 7.180039 20 H 2.140576 3.253070 3.711286 5.175005 6.037876 21 H 3.512116 3.936872 3.422056 4.657181 4.861486 22 O 5.112559 4.876578 3.680204 4.187456 3.663965 23 H 6.194029 5.403694 3.971222 3.508188 2.194911 24 H 5.665126 4.794519 3.410479 2.865725 2.179405 11 12 13 14 15 11 H 0.000000 12 H 1.755440 0.000000 13 H 2.523384 2.523591 0.000000 14 H 3.072751 2.470272 1.747753 0.000000 15 H 4.368092 4.802753 2.429435 3.058765 0.000000 16 H 5.964231 6.781786 4.709888 5.031755 2.484899 17 N 5.848706 7.129683 5.774016 6.046578 4.393358 18 O 5.582563 7.025640 6.028574 6.344291 5.088044 19 O 6.989237 8.223097 6.675866 6.954386 4.967197 20 H 6.199570 7.045337 5.706797 5.415101 4.162103 21 H 4.948974 5.913229 5.490859 5.040186 5.020943 22 O 3.888015 4.528596 5.206662 4.494504 5.819614 23 H 2.494170 2.568153 4.372110 3.840637 6.012220 24 H 3.081215 2.472789 3.863159 2.693862 5.330273 16 17 18 19 20 16 H 0.000000 17 N 2.743277 0.000000 18 O 3.838240 1.217536 0.000000 19 O 2.820699 1.210185 2.167290 0.000000 20 H 2.529910 2.111993 2.996705 2.388487 0.000000 21 H 4.401403 2.909107 2.735528 3.863078 2.531099 22 O 6.170380 5.069247 4.642657 6.169985 4.774290 23 H 7.263831 6.727072 6.318173 7.906546 6.642761 24 H 6.709206 6.709005 6.601017 7.790604 6.119296 21 22 23 24 21 H 0.000000 22 O 2.461566 0.000000 23 H 4.718193 2.580684 0.000000 24 H 4.626453 2.849120 1.754135 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.197485 -0.674805 0.074089 2 6 0 1.838436 -1.263355 -0.241337 3 6 0 0.660175 -0.290893 -0.306395 4 6 0 -0.607856 -0.792963 -0.572068 5 6 0 -1.790258 0.089510 -0.674809 6 6 0 -1.546741 1.545827 -0.486481 7 6 0 -0.298853 2.020316 -0.222927 8 6 0 0.826468 1.127221 -0.120084 9 6 0 2.184122 1.661864 0.170966 10 6 0 3.115551 0.643744 0.858254 11 1 0 2.754505 0.457266 1.875414 12 1 0 4.109649 1.085905 0.953476 13 1 0 2.108847 2.606181 0.720964 14 1 0 2.607933 1.936037 -0.814112 15 1 0 -0.132248 3.083879 -0.086164 16 1 0 -2.409591 2.202051 -0.545307 17 7 0 -2.861055 -0.319321 0.436747 18 8 0 -2.519632 -1.230562 1.168502 19 8 0 -3.995435 -0.030998 0.129177 20 1 0 -2.349241 -0.096664 -1.600158 21 1 0 -0.715758 -1.852901 -0.791560 22 8 0 1.652360 -2.442117 -0.468838 23 1 0 3.770380 -1.436366 0.609302 24 1 0 3.713400 -0.519528 -0.885071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3303954 0.4695833 0.3796799 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 867.8108786037 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= 5.38D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.013599 0.002884 0.011004 Ang= -2.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.089465638 A.U. after 17 cycles NFock= 17 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001767389 -0.001089084 0.000726638 2 6 -0.003802845 0.001861987 0.001732936 3 6 0.003158407 -0.001627588 0.020637876 4 6 -0.000254962 0.008450292 -0.021496267 5 6 0.011982653 -0.001298783 -0.018418228 6 6 -0.004233145 0.002111399 -0.001900579 7 6 -0.005437007 0.001973901 -0.002391644 8 6 0.000872020 -0.002364413 0.004972015 9 6 -0.001275506 0.000029662 0.000821386 10 6 0.000314653 0.000722337 0.000622639 11 1 0.000061697 -0.000670084 0.000099133 12 1 -0.000047483 -0.000017751 -0.000708585 13 1 0.000096270 -0.000469007 -0.000495826 14 1 0.000278188 0.000803812 -0.000515685 15 1 0.000257341 -0.000758070 -0.000495814 16 1 0.000952840 -0.000774545 0.000104900 17 7 -0.045965626 0.021207655 0.042786452 18 8 0.009935805 -0.012986518 -0.017646220 19 8 0.025700794 -0.009427037 -0.006442468 20 1 -0.001369982 -0.000771310 -0.000040102 21 1 -0.000122082 -0.004626703 -0.000782913 22 8 0.007180460 -0.000713733 -0.000592261 23 1 -0.000305784 -0.000146261 -0.000748354 24 1 0.000255906 0.000579844 0.000170970 ------------------------------------------------------------------- Cartesian Forces: Max 0.045965626 RMS 0.010156927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021504211 RMS 0.004539833 Search for a local minimum. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 1.01D-02 DEPred=-4.75D-03 R=-2.12D+00 Trust test=-2.12D+00 RLast= 7.20D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00289 0.00466 0.00634 0.00747 Eigenvalues --- 0.01212 0.01259 0.01551 0.01667 0.02012 Eigenvalues --- 0.02499 0.02787 0.03223 0.03322 0.03913 Eigenvalues --- 0.04215 0.04994 0.05537 0.05851 0.05965 Eigenvalues --- 0.07136 0.08035 0.08135 0.08200 0.09587 Eigenvalues --- 0.09673 0.10731 0.12323 0.15708 0.15903 Eigenvalues --- 0.16005 0.16611 0.19013 0.19317 0.20628 Eigenvalues --- 0.21708 0.22491 0.23299 0.24645 0.24912 Eigenvalues --- 0.25191 0.25382 0.27428 0.28382 0.28970 Eigenvalues --- 0.29738 0.30664 0.30974 0.31566 0.31836 Eigenvalues --- 0.31863 0.31887 0.31949 0.31969 0.31988 Eigenvalues --- 0.33185 0.33282 0.34061 0.38777 0.44306 Eigenvalues --- 0.51209 0.52917 0.56845 0.92633 0.94861 Eigenvalues --- 1.04775 RFO step: Lambda=-6.00130170D-03 EMin= 2.28180030D-03 Quartic linear search produced a step of -0.78890. Iteration 1 RMS(Cart)= 0.04189521 RMS(Int)= 0.00982406 Iteration 2 RMS(Cart)= 0.01070835 RMS(Int)= 0.00078714 Iteration 3 RMS(Cart)= 0.00029521 RMS(Int)= 0.00073100 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00073100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86148 -0.00008 0.00034 -0.00008 0.00023 2.86172 R2 2.90317 -0.00118 0.00232 -0.00825 -0.00589 2.89728 R3 2.06546 0.00060 -0.00222 0.00801 0.00578 2.07124 R4 2.07893 0.00050 -0.00144 0.00571 0.00427 2.08320 R5 2.88962 -0.00376 -0.02466 0.02073 -0.00399 2.88563 R6 2.29573 -0.00649 0.00188 -0.00955 -0.00767 2.28806 R7 2.62567 -0.02150 0.00945 -0.09385 -0.08471 2.54096 R8 2.72108 -0.00412 -0.00820 -0.00177 -0.01007 2.71101 R9 2.79487 -0.00092 -0.00089 0.01180 0.01067 2.80554 R10 2.05563 -0.00034 -0.00069 0.00131 0.00062 2.05625 R11 2.81286 -0.00190 0.00852 -0.01944 -0.01085 2.80201 R12 3.01724 0.00987 -0.03422 0.06985 0.03562 3.05286 R13 2.07302 -0.00050 -0.00304 0.00908 0.00604 2.07906 R14 2.57157 -0.00233 0.00050 -0.00862 -0.00782 2.56375 R15 2.05155 0.00089 -0.00061 0.00429 0.00367 2.05522 R16 2.72182 -0.00829 -0.00523 -0.01001 -0.01500 2.70682 R17 2.05070 0.00042 -0.00168 0.00596 0.00428 2.05498 R18 2.81168 0.00013 0.00178 -0.00008 0.00173 2.81341 R19 2.91318 -0.00143 0.00016 -0.00435 -0.00413 2.90905 R20 2.07000 0.00043 -0.00128 0.00587 0.00459 2.07459 R21 2.09168 0.00089 -0.00292 0.00844 0.00552 2.09720 R22 2.06987 0.00068 -0.00135 0.00635 0.00500 2.07487 R23 2.06388 0.00069 -0.00216 0.00856 0.00640 2.07028 R24 2.30081 0.00368 0.00391 -0.00784 -0.00393 2.29688 R25 2.28692 0.00792 -0.00155 0.00709 0.00553 2.29245 A1 1.97365 -0.00030 -0.00204 0.00151 -0.00042 1.97324 A2 1.87719 0.00059 0.00177 0.00112 0.00289 1.88008 A3 1.86936 -0.00014 -0.00115 0.00375 0.00252 1.87188 A4 1.95630 -0.00037 0.00129 -0.00766 -0.00638 1.94992 A5 1.92719 0.00021 -0.00183 0.00351 0.00164 1.92882 A6 1.85404 0.00005 0.00216 -0.00203 0.00015 1.85418 A7 2.04121 0.00112 0.00815 -0.00648 0.00157 2.04278 A8 2.15749 0.00309 -0.00239 0.01391 0.01162 2.16911 A9 2.08412 -0.00420 -0.00550 -0.00818 -0.01357 2.07055 A10 2.07322 -0.00359 0.00101 -0.01172 -0.01028 2.06293 A11 2.13156 -0.00083 -0.00056 -0.00498 -0.00533 2.12622 A12 2.07831 0.00443 -0.00147 0.01760 0.01556 2.09387 A13 2.12620 0.00038 0.00085 0.00046 0.00310 2.12930 A14 2.07282 -0.00062 0.00375 -0.01337 -0.00660 2.06622 A15 2.08068 0.00036 -0.00322 0.00489 0.00473 2.08541 A16 2.03107 -0.00231 -0.00529 -0.00055 -0.00668 2.02439 A17 1.91242 0.00126 -0.01856 0.04809 0.02978 1.94220 A18 1.94412 0.00039 0.00499 -0.02035 -0.01573 1.92839 A19 1.84643 0.00211 -0.00429 0.02169 0.01756 1.86398 A20 1.93492 0.00081 0.01408 -0.03542 -0.02148 1.91345 A21 1.77425 -0.00212 0.00892 -0.00940 -0.00030 1.77395 A22 2.11258 -0.00014 0.00069 -0.00480 -0.00396 2.10863 A23 2.04262 0.00042 -0.00087 0.00590 0.00498 2.04760 A24 2.12770 -0.00029 -0.00027 -0.00047 -0.00080 2.12691 A25 2.11074 -0.00201 0.00027 -0.00415 -0.00358 2.10716 A26 2.10241 0.00127 -0.00019 0.00145 0.00110 2.10352 A27 2.07004 0.00075 -0.00011 0.00271 0.00244 2.07248 A28 2.10738 -0.00036 0.00330 -0.00831 -0.00504 2.10233 A29 2.07668 0.00109 0.00056 0.00471 0.00528 2.08196 A30 2.09910 -0.00073 -0.00438 0.00395 -0.00033 2.09878 A31 1.98364 -0.00019 -0.00708 0.01195 0.00483 1.98847 A32 1.92334 0.00040 -0.00812 0.01959 0.01149 1.93483 A33 1.83827 0.00021 0.00981 -0.01517 -0.00530 1.83297 A34 1.96819 -0.00049 0.00219 -0.01427 -0.01199 1.95620 A35 1.90606 0.00016 0.00177 -0.00109 0.00066 1.90673 A36 1.83343 -0.00002 0.00292 -0.00269 0.00019 1.83362 A37 1.95141 -0.00120 -0.00411 -0.00050 -0.00458 1.94683 A38 1.92353 0.00027 0.00057 -0.00170 -0.00108 1.92245 A39 1.92136 0.00043 0.00174 -0.00061 0.00107 1.92243 A40 1.90423 0.00034 -0.00011 0.00116 0.00099 1.90522 A41 1.89805 0.00044 0.00076 0.00323 0.00402 1.90207 A42 1.86292 -0.00022 0.00140 -0.00156 -0.00016 1.86277 A43 2.00643 0.00539 0.01942 -0.00033 0.02312 2.02956 A44 1.97219 0.00923 0.02730 0.00345 0.03478 2.00698 A45 2.20671 0.00210 0.02679 0.00904 0.03987 2.24658 D1 0.43716 0.00017 -0.02319 0.04624 0.02308 0.46024 D2 -2.73334 0.00038 -0.00576 0.01578 0.00990 -2.72344 D3 2.60661 -0.00007 -0.02162 0.03829 0.01675 2.62337 D4 -0.56389 0.00014 -0.00418 0.00783 0.00358 -0.56031 D5 -1.68984 0.00019 -0.01884 0.03829 0.01953 -1.67031 D6 1.42284 0.00040 -0.00140 0.00783 0.00635 1.42920 D7 -0.91017 0.00021 0.00903 -0.01631 -0.00718 -0.91734 D8 1.21093 0.00001 0.00651 -0.01635 -0.00975 1.20118 D9 -3.02192 0.00016 0.00963 -0.01965 -0.00995 -3.03186 D10 -3.03576 -0.00006 0.00724 -0.01314 -0.00588 -3.04165 D11 -0.91467 -0.00026 0.00472 -0.01318 -0.00846 -0.92313 D12 1.13567 -0.00011 0.00784 -0.01648 -0.00865 1.12701 D13 1.18404 -0.00002 0.00491 -0.00801 -0.00307 1.18097 D14 -2.97804 -0.00022 0.00239 -0.00805 -0.00564 -2.98369 D15 -0.92771 -0.00007 0.00550 -0.01135 -0.00584 -0.93355 D16 -3.12394 0.00031 -0.01415 0.03219 0.01786 -3.10608 D17 0.03323 0.00023 0.01906 -0.03605 -0.01692 0.01631 D18 0.04529 -0.00002 -0.03082 0.06093 0.02984 0.07513 D19 -3.08073 -0.00009 0.00239 -0.00731 -0.00493 -3.08566 D20 -3.12159 -0.00018 -0.01415 0.01843 0.00448 -3.11711 D21 -0.07031 0.00148 0.10753 -0.08503 0.02215 -0.04817 D22 0.00491 -0.00016 -0.04630 0.08436 0.03840 0.04332 D23 3.05619 0.00151 0.07538 -0.01910 0.05607 3.11226 D24 3.11249 -0.00042 -0.02061 0.04148 0.02097 3.13347 D25 -0.02084 -0.00016 0.00418 -0.00759 -0.00351 -0.02435 D26 -0.01348 -0.00043 0.01262 -0.02670 -0.01418 -0.02766 D27 3.13637 -0.00017 0.03741 -0.07577 -0.03866 3.09771 D28 0.00638 0.00072 0.05361 -0.09203 -0.03847 -0.03208 D29 -2.08650 -0.00143 0.07668 -0.15751 -0.08079 -2.16728 D30 2.24733 0.00019 0.07381 -0.16233 -0.08843 2.15889 D31 -3.04450 -0.00090 -0.06836 0.01280 -0.05575 -3.10025 D32 1.14581 -0.00306 -0.04529 -0.05268 -0.09808 1.04774 D33 -0.80355 -0.00144 -0.04816 -0.05750 -0.10572 -0.90927 D34 -0.00982 -0.00075 -0.02848 0.04313 0.01457 0.00475 D35 -3.12646 -0.00033 -0.01389 0.01503 0.00102 -3.12544 D36 2.11820 0.00100 -0.05860 0.12118 0.06254 2.18074 D37 -0.99845 0.00142 -0.04401 0.09309 0.04899 -0.94946 D38 -2.25522 -0.00003 -0.04428 0.10588 0.06142 -2.19380 D39 0.91131 0.00039 -0.02969 0.07778 0.04787 0.95918 D40 0.02764 0.01600 0.20203 -0.00720 0.19489 0.22253 D41 -2.68457 -0.01869 -0.21159 -0.03452 -0.24609 -2.93066 D42 -2.17483 0.01669 0.22199 -0.04993 0.17201 -2.00282 D43 1.39614 -0.01800 -0.19163 -0.07725 -0.26897 1.12717 D44 2.08613 0.01589 0.20433 -0.01495 0.18942 2.27555 D45 -0.62608 -0.01880 -0.20929 -0.04228 -0.25156 -0.87764 D46 0.00176 0.00024 -0.00265 0.01078 0.00787 0.00963 D47 -3.14037 0.00070 -0.00914 0.02671 0.01740 -3.12296 D48 3.11718 -0.00019 -0.01797 0.04035 0.02213 3.13931 D49 -0.02495 0.00027 -0.02446 0.05628 0.03166 0.00671 D50 0.01022 0.00035 0.01199 -0.02143 -0.00955 0.00068 D51 -3.13974 0.00009 -0.01301 0.02827 0.01520 -3.12454 D52 -3.13084 -0.00011 0.01835 -0.03707 -0.01891 3.13343 D53 0.00238 -0.00036 -0.00664 0.01263 0.00584 0.00822 D54 -0.46164 -0.00038 -0.02093 0.03666 0.01577 -0.44586 D55 -2.69020 0.00010 -0.01164 0.02999 0.01846 -2.67174 D56 1.62409 -0.00016 -0.01633 0.03206 0.01581 1.63990 D57 2.68818 -0.00012 0.00356 -0.01211 -0.00863 2.67955 D58 0.45961 0.00036 0.01285 -0.01878 -0.00594 0.45367 D59 -1.50928 0.00010 0.00816 -0.01672 -0.00860 -1.51788 D60 0.92969 -0.00008 0.01335 -0.02590 -0.01242 0.91727 D61 -1.20251 0.00014 0.01541 -0.02422 -0.00872 -1.21123 D62 3.05491 -0.00002 0.01339 -0.02478 -0.01131 3.04360 D63 3.13484 -0.00011 -0.00184 -0.00096 -0.00276 3.13208 D64 1.00264 0.00011 0.00022 0.00072 0.00093 1.00358 D65 -1.02312 -0.00005 -0.00180 0.00016 -0.00165 -1.02477 D66 -1.11704 -0.00033 0.00425 -0.01351 -0.00920 -1.12624 D67 3.03396 -0.00011 0.00631 -0.01184 -0.00551 3.02845 D68 1.00819 -0.00027 0.00429 -0.01240 -0.00809 1.00010 Item Value Threshold Converged? Maximum Force 0.021504 0.000450 NO RMS Force 0.004540 0.000300 NO Maximum Displacement 0.274665 0.001800 NO RMS Displacement 0.045582 0.001200 NO Predicted change in Energy=-4.442427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051106 0.113463 0.009144 2 6 0 -0.144146 -0.006669 1.515856 3 6 0 1.170690 -0.070428 2.289743 4 6 0 1.115458 -0.219135 3.624973 5 6 0 2.340058 -0.260512 4.463282 6 6 0 3.628888 -0.170559 3.735684 7 6 0 3.657381 -0.052293 2.384469 8 6 0 2.441856 0.000378 1.628518 9 6 0 2.485736 0.108406 0.144300 10 6 0 1.246354 -0.471559 -0.560917 11 1 0 1.248276 -1.564161 -0.452425 12 1 0 1.315763 -0.261081 -1.633809 13 1 0 3.419817 -0.311890 -0.250758 14 1 0 2.548858 1.196809 -0.063141 15 1 0 4.605534 -0.004070 1.854158 16 1 0 4.540289 -0.214354 4.327508 17 7 0 2.397931 -1.609343 5.350504 18 8 0 1.608880 -2.484298 5.051864 19 8 0 3.240343 -1.612867 6.223416 20 1 0 2.300159 0.515776 5.241874 21 1 0 0.138201 -0.241933 4.102939 22 8 0 -1.183662 -0.012425 2.136648 23 1 0 -0.936638 -0.369799 -0.419375 24 1 0 -0.133838 1.184326 -0.239160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514354 0.000000 3 C 2.593788 1.527010 0.000000 4 C 3.813884 2.465789 1.344620 0.000000 5 C 5.069209 3.863034 2.475445 1.484629 0.000000 6 C 5.245010 4.380671 2.853684 2.516337 1.482759 7 C 4.407100 3.899767 2.488561 2.833383 2.469850 8 C 2.974899 2.588465 1.434606 2.406938 2.848563 9 C 2.540445 2.968280 2.522747 3.755001 4.337157 10 C 1.533174 2.542163 2.879738 4.195536 5.146193 11 H 2.171603 2.870322 3.123578 4.295568 5.201506 12 H 2.169772 3.480869 3.930859 5.262762 6.182532 13 H 3.506534 3.989475 3.401620 4.509984 4.836392 14 H 2.817566 3.345722 3.006875 4.202585 4.759820 15 H 5.010209 4.761713 3.462989 3.919524 3.464920 16 H 6.311627 5.467399 3.940482 3.496147 2.204899 17 N 6.123396 4.871884 3.639044 2.560249 1.615505 18 O 5.910410 4.659947 3.694333 2.722214 2.413768 19 O 7.240927 6.016291 4.704930 3.634492 2.395297 20 H 5.750806 4.486734 3.214718 2.134943 1.100191 21 H 4.113551 2.613058 2.093592 1.088118 2.231225 22 O 2.413463 1.210789 2.360038 2.746597 4.229821 23 H 1.096055 2.122505 3.445254 4.537680 5.881243 24 H 1.102383 2.121004 3.109912 4.296739 5.506422 6 7 8 9 10 6 C 0.000000 7 C 1.356679 0.000000 8 C 2.424543 1.432389 0.000000 9 C 3.779240 2.533167 1.488791 0.000000 10 C 4.922179 3.829378 2.538814 1.539402 0.000000 11 H 5.014947 4.017151 2.864043 2.164455 1.097976 12 H 5.847238 4.655462 3.461102 2.160331 1.095544 13 H 3.994421 2.658618 2.141400 1.097827 2.201280 14 H 4.179382 2.963086 2.074755 1.109792 2.174339 15 H 2.126427 1.087451 2.175416 2.725768 4.163559 16 H 1.087577 2.140371 3.425503 4.671680 5.900242 17 N 2.488574 3.578824 4.055405 5.482968 6.129077 18 O 3.341580 4.150422 4.311237 5.619180 5.973764 19 O 2.901729 4.164951 4.934899 6.363007 7.162803 20 H 2.122542 3.213956 3.652677 5.117191 5.979775 21 H 3.510679 3.920935 3.389440 4.615678 4.799196 22 O 5.073714 4.847547 3.660976 4.177145 3.659595 23 H 6.176426 5.391416 3.968012 3.501293 2.189941 24 H 5.638546 4.773469 3.394725 2.857764 2.179544 11 12 13 14 15 11 H 0.000000 12 H 1.760181 0.000000 13 H 2.514844 2.518423 0.000000 14 H 3.076688 2.472441 1.752125 0.000000 15 H 4.361811 4.801517 2.435436 3.057460 0.000000 16 H 5.958782 6.777687 4.714391 5.023443 2.483130 17 N 5.915889 7.195105 5.839672 6.099576 4.435634 18 O 5.592307 7.051726 6.009713 6.371608 5.035553 19 O 6.966890 8.201665 6.606033 6.920493 4.852049 20 H 6.152856 6.989102 5.666362 5.354329 4.130570 21 H 4.871539 5.856390 5.452391 5.023691 5.007060 22 O 3.876275 4.530486 5.194363 4.498113 5.796091 23 H 2.490269 2.561246 4.360101 3.837948 6.001531 24 H 3.083813 2.477013 3.855808 2.688493 5.315629 16 17 18 19 20 16 H 0.000000 17 N 2.753581 0.000000 18 O 3.777631 1.215456 0.000000 19 O 2.690755 1.213114 2.189429 0.000000 20 H 2.527318 2.130139 3.084544 2.525567 0.000000 21 H 4.407898 2.921063 2.844566 3.999895 2.558389 22 O 6.132231 5.070191 4.733597 6.231767 4.696641 23 H 7.249399 6.778446 6.394156 7.944750 6.581097 24 H 6.682681 6.742314 6.670143 7.808603 6.034321 21 22 23 24 21 H 0.000000 22 O 2.380399 0.000000 23 H 4.650049 2.592680 0.000000 24 H 4.578433 2.859861 1.758485 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.207966 -0.638842 0.083108 2 6 0 1.858971 -1.250270 -0.232547 3 6 0 0.668878 -0.297709 -0.322347 4 6 0 -0.546876 -0.820556 -0.560205 5 6 0 -1.756452 0.029776 -0.694314 6 6 0 -1.550608 1.486341 -0.508248 7 6 0 -0.318220 1.985156 -0.238095 8 6 0 0.816839 1.117239 -0.137617 9 6 0 2.160578 1.673583 0.180735 10 6 0 3.103480 0.671881 0.871594 11 1 0 2.737147 0.473902 1.887545 12 1 0 4.093580 1.128869 0.976861 13 1 0 2.071786 2.612179 0.743210 14 1 0 2.591054 1.964704 -0.799865 15 1 0 -0.175650 3.052355 -0.085420 16 1 0 -2.425199 2.128047 -0.586537 17 7 0 -2.905577 -0.416494 0.349818 18 8 0 -2.564449 -1.180378 1.231547 19 8 0 -3.997626 0.072507 0.149937 20 1 0 -2.250747 -0.153302 -1.660013 21 1 0 -0.625578 -1.893402 -0.723940 22 8 0 1.678853 -2.426515 -0.456193 23 1 0 3.797070 -1.390200 0.621397 24 1 0 3.724009 -0.472201 -0.876672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3426464 0.4659644 0.3797479 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 868.2747309263 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= 4.98D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.007477 0.005370 0.008570 Ang= -1.44 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999978 0.005819 0.002320 -0.002262 Ang= 0.76 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) = -667.101996102 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002667394 -0.001588217 -0.000683957 2 6 0.000151222 0.004059747 -0.001555207 3 6 0.001455144 0.001222510 -0.018745056 4 6 0.002144236 0.001431609 0.024375225 5 6 -0.001259114 -0.001098221 -0.003260007 6 6 -0.000612687 -0.001246784 0.005316526 7 6 -0.000931926 0.002985864 -0.006656573 8 6 0.003740665 -0.004911545 -0.001169886 9 6 0.000588585 0.001705690 -0.000727394 10 6 0.000250312 -0.000400986 -0.000524712 11 1 0.000213753 0.000944910 -0.000147274 12 1 0.000054219 -0.000356802 0.001551443 13 1 -0.000411805 0.000556806 0.001604751 14 1 0.000181001 -0.000780679 -0.000566050 15 1 -0.000943259 0.000275725 0.000522983 16 1 -0.000407216 -0.001287038 -0.000523542 17 7 -0.001087982 -0.005929589 0.004798869 18 8 0.001676988 0.006032844 -0.000822012 19 8 -0.001836514 0.003380711 -0.005172803 20 1 -0.001399407 -0.000458119 0.000452143 21 1 0.000257353 -0.003680167 0.000803448 22 8 -0.000279674 -0.001227001 0.000039686 23 1 0.000776141 0.001115011 0.000352103 24 1 0.000347359 -0.000746279 0.000737294 ------------------------------------------------------------------- Cartesian Forces: Max 0.024375225 RMS 0.004248142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020646751 RMS 0.002214580 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 4 6 DE= -2.47D-03 DEPred=-4.44D-03 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 1.2000D+00 1.5104D+00 Trust test= 5.56D-01 RLast= 5.03D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00271 0.00500 0.00635 0.00748 Eigenvalues --- 0.01218 0.01273 0.01575 0.01673 0.02056 Eigenvalues --- 0.02489 0.02807 0.03228 0.03390 0.03991 Eigenvalues --- 0.04224 0.05008 0.05378 0.05554 0.05956 Eigenvalues --- 0.06618 0.07050 0.08110 0.08161 0.09581 Eigenvalues --- 0.09693 0.10813 0.12361 0.15860 0.15931 Eigenvalues --- 0.16010 0.16839 0.19101 0.19825 0.20580 Eigenvalues --- 0.21529 0.22576 0.23543 0.24685 0.24893 Eigenvalues --- 0.25005 0.26913 0.27707 0.28389 0.29023 Eigenvalues --- 0.29765 0.30719 0.30984 0.31738 0.31837 Eigenvalues --- 0.31860 0.31900 0.31962 0.31988 0.32030 Eigenvalues --- 0.33222 0.33285 0.34092 0.42534 0.47621 Eigenvalues --- 0.51356 0.53315 0.59095 0.92897 0.94999 Eigenvalues --- 1.04603 RFO step: Lambda=-1.87986426D-03 EMin= 2.24201398D-03 Quartic linear search produced a step of -0.26154. Iteration 1 RMS(Cart)= 0.04508682 RMS(Int)= 0.00240547 Iteration 2 RMS(Cart)= 0.00226292 RMS(Int)= 0.00031403 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00031402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86172 -0.00060 0.00005 -0.00132 -0.00124 2.86047 R2 2.89728 0.00082 0.00231 0.00028 0.00263 2.89991 R3 2.07124 -0.00126 -0.00225 -0.00113 -0.00338 2.06787 R4 2.08320 -0.00092 -0.00160 -0.00083 -0.00242 2.08078 R5 2.88563 0.00106 -0.00713 0.00782 0.00070 2.88633 R6 2.28806 0.00027 0.00263 -0.00098 0.00165 2.28971 R7 2.54096 0.02065 0.02529 -0.00230 0.02325 2.56422 R8 2.71101 0.00096 -0.00008 0.00100 0.00096 2.71198 R9 2.80554 -0.00599 -0.00308 -0.01686 -0.01971 2.78583 R10 2.05625 0.00020 -0.00039 -0.00023 -0.00062 2.05563 R11 2.80201 0.00009 0.00566 -0.00639 -0.00079 2.80122 R12 3.05286 -0.00361 -0.02066 0.01163 -0.00904 3.04383 R13 2.07906 0.00005 -0.00259 0.00231 -0.00028 2.07878 R14 2.56375 0.00553 0.00221 0.00294 0.00488 2.56863 R15 2.05522 -0.00057 -0.00116 -0.00035 -0.00152 2.05371 R16 2.70682 -0.00277 0.00219 -0.00446 -0.00249 2.70433 R17 2.05498 -0.00107 -0.00168 -0.00081 -0.00248 2.05250 R18 2.81341 -0.00099 0.00014 -0.00184 -0.00173 2.81168 R19 2.90905 0.00015 0.00114 -0.00094 0.00015 2.90919 R20 2.07459 -0.00114 -0.00162 -0.00145 -0.00307 2.07152 R21 2.09720 -0.00065 -0.00241 0.00055 -0.00186 2.09534 R22 2.07487 -0.00095 -0.00176 -0.00075 -0.00251 2.07237 R23 2.07028 -0.00158 -0.00239 -0.00164 -0.00403 2.06625 R24 2.29688 -0.00523 0.00232 -0.00578 -0.00346 2.29342 R25 2.29245 -0.00501 -0.00196 -0.00223 -0.00419 2.28826 A1 1.97324 -0.00036 -0.00057 -0.00030 -0.00073 1.97250 A2 1.88008 0.00016 -0.00017 0.00356 0.00334 1.88342 A3 1.87188 -0.00019 -0.00104 -0.00433 -0.00543 1.86645 A4 1.94992 0.00048 0.00210 0.00293 0.00494 1.95486 A5 1.92882 0.00002 -0.00103 -0.00138 -0.00243 1.92639 A6 1.85418 -0.00010 0.00068 -0.00068 0.00002 1.85420 A7 2.04278 0.00023 0.00229 -0.00295 -0.00059 2.04219 A8 2.16911 -0.00012 -0.00383 0.00363 -0.00035 2.16876 A9 2.07055 -0.00008 0.00173 0.00004 0.00162 2.07217 A10 2.06293 0.00136 0.00302 -0.00381 -0.00093 2.06200 A11 2.12622 -0.00048 0.00121 0.00006 0.00129 2.12751 A12 2.09387 -0.00088 -0.00456 0.00344 -0.00035 2.09352 A13 2.12930 -0.00212 -0.00053 -0.00449 -0.00603 2.12327 A14 2.06622 0.00223 0.00297 0.00593 0.00668 2.07290 A15 2.08541 -0.00004 -0.00230 0.00458 0.00007 2.08548 A16 2.02439 0.00076 -0.00001 0.00551 0.00635 2.03075 A17 1.94220 -0.00095 -0.01394 0.00876 -0.00537 1.93683 A18 1.92839 -0.00022 0.00577 -0.01139 -0.00554 1.92285 A19 1.86398 0.00036 -0.00602 0.01137 0.00554 1.86953 A20 1.91345 0.00053 0.01028 -0.00473 0.00551 1.91896 A21 1.77395 -0.00064 0.00304 -0.01099 -0.00812 1.76584 A22 2.10863 0.00200 0.00127 -0.00042 0.00079 2.10942 A23 2.04760 -0.00089 -0.00159 0.00194 0.00043 2.04803 A24 2.12691 -0.00111 0.00012 -0.00139 -0.00119 2.12572 A25 2.10716 0.00079 0.00103 -0.00302 -0.00226 2.10490 A26 2.10352 -0.00037 -0.00035 0.00022 -0.00001 2.10350 A27 2.07248 -0.00043 -0.00067 0.00268 0.00213 2.07461 A28 2.10233 -0.00056 0.00241 -0.00273 -0.00017 2.10217 A29 2.08196 0.00048 -0.00120 0.00107 0.00001 2.08197 A30 2.09878 0.00009 -0.00137 0.00161 0.00026 2.09904 A31 1.98847 -0.00049 -0.00361 0.00014 -0.00342 1.98505 A32 1.93483 -0.00096 -0.00570 -0.00327 -0.00902 1.92581 A33 1.83297 0.00078 0.00464 0.00282 0.00746 1.84043 A34 1.95620 0.00115 0.00386 0.00075 0.00466 1.96086 A35 1.90673 -0.00022 0.00041 0.00086 0.00122 1.90795 A36 1.83362 -0.00026 0.00092 -0.00117 -0.00024 1.83338 A37 1.94683 0.00061 -0.00017 0.00202 0.00191 1.94874 A38 1.92245 -0.00014 0.00047 0.00014 0.00062 1.92307 A39 1.92243 0.00001 0.00030 -0.00001 0.00024 1.92268 A40 1.90522 -0.00014 -0.00029 -0.00103 -0.00134 1.90388 A41 1.90207 -0.00043 -0.00080 -0.00015 -0.00096 1.90111 A42 1.86277 0.00006 0.00050 -0.00112 -0.00061 1.86215 A43 2.02956 -0.00227 0.00039 -0.00696 -0.00672 2.02284 A44 2.00698 -0.00344 -0.00005 -0.01003 -0.01022 1.99675 A45 2.24658 0.00570 -0.00155 0.01787 0.01618 2.26277 D1 0.46024 -0.00067 -0.01372 0.00577 -0.00792 0.45233 D2 -2.72344 0.00015 -0.00450 0.02637 0.02195 -2.70149 D3 2.62337 -0.00019 -0.01155 0.01190 0.00037 2.62373 D4 -0.56031 0.00062 -0.00232 0.03250 0.03023 -0.53008 D5 -1.67031 -0.00033 -0.01135 0.01072 -0.00066 -1.67096 D6 1.42920 0.00049 -0.00213 0.03131 0.02921 1.45841 D7 -0.91734 0.00004 0.00487 -0.00406 0.00080 -0.91654 D8 1.20118 0.00017 0.00471 -0.00391 0.00081 1.20199 D9 -3.03186 0.00017 0.00579 -0.00521 0.00058 -3.03128 D10 -3.04165 -0.00025 0.00394 -0.01069 -0.00676 -3.04841 D11 -0.92313 -0.00012 0.00378 -0.01054 -0.00676 -0.92988 D12 1.12701 -0.00012 0.00486 -0.01184 -0.00699 1.12003 D13 1.18097 -0.00044 0.00243 -0.01080 -0.00835 1.17262 D14 -2.98369 -0.00031 0.00227 -0.01065 -0.00835 -2.99203 D15 -0.93355 -0.00031 0.00335 -0.01195 -0.00857 -0.94212 D16 -3.10608 0.00008 -0.00936 0.01552 0.00632 -3.09977 D17 0.01631 0.00031 0.01075 -0.00359 0.00708 0.02339 D18 0.07513 -0.00069 -0.01802 -0.00396 -0.02179 0.05335 D19 -3.08566 -0.00045 0.00208 -0.02307 -0.02102 -3.10668 D20 -3.11711 0.00039 -0.00586 0.03531 0.02941 -3.08770 D21 -0.04817 0.00149 0.02986 0.13209 0.16202 0.11385 D22 0.04332 0.00016 -0.02539 0.05410 0.02863 0.07195 D23 3.11226 0.00126 0.01033 0.15087 0.16124 -3.00968 D24 3.13347 -0.00053 -0.01232 0.00012 -0.01222 3.12124 D25 -0.02435 0.00010 0.00230 -0.00295 -0.00065 -0.02500 D26 -0.02766 -0.00027 0.00789 -0.01940 -0.01145 -0.03911 D27 3.09771 0.00036 0.02251 -0.02247 0.00012 3.09784 D28 -0.03208 -0.00030 0.02783 -0.06939 -0.04152 -0.07360 D29 -2.16728 -0.00059 0.04655 -0.09622 -0.04948 -2.21677 D30 2.15889 0.00085 0.04760 -0.08130 -0.03361 2.12529 D31 -3.10025 -0.00150 -0.00808 -0.16725 -0.17533 3.00761 D32 1.04774 -0.00180 0.01063 -0.19408 -0.18329 0.86444 D33 -0.90927 -0.00035 0.01169 -0.17916 -0.16742 -1.07669 D34 0.00475 0.00071 -0.01325 0.05209 0.03907 0.04382 D35 -3.12544 0.00077 -0.00487 0.03946 0.03481 -3.09063 D36 2.18074 0.00028 -0.03578 0.07661 0.04097 2.22172 D37 -0.94946 0.00035 -0.02740 0.06399 0.03672 -0.91274 D38 -2.19380 -0.00005 -0.03074 0.06735 0.03678 -2.15702 D39 0.95918 0.00001 -0.02236 0.05473 0.03253 0.99171 D40 0.22253 0.00008 0.01601 -0.13407 -0.11816 0.10437 D41 -2.93066 -0.00002 -0.00579 -0.06133 -0.06722 -2.99788 D42 -2.00282 -0.00050 0.02861 -0.15523 -0.12658 -2.12940 D43 1.12717 -0.00060 0.00682 -0.08250 -0.07564 1.05153 D44 2.27555 -0.00094 0.01820 -0.14946 -0.13121 2.14434 D45 -0.87764 -0.00104 -0.00359 -0.07673 -0.08027 -0.95791 D46 0.00963 -0.00076 -0.00294 -0.02137 -0.02401 -0.01438 D47 -3.12296 -0.00033 -0.00758 -0.00533 -0.01278 -3.13575 D48 3.13931 -0.00083 -0.01175 -0.00814 -0.01955 3.11975 D49 0.00671 -0.00040 -0.01639 0.00790 -0.00832 -0.00161 D50 0.00068 0.00067 0.00647 0.00286 0.00934 0.01002 D51 -3.12454 0.00002 -0.00829 0.00596 -0.00235 -3.12688 D52 3.13343 0.00024 0.01103 -0.01292 -0.00172 3.13171 D53 0.00822 -0.00040 -0.00373 -0.00981 -0.01340 -0.00519 D54 -0.44586 -0.00024 -0.01106 0.00662 -0.00448 -0.45034 D55 -2.67174 -0.00059 -0.00869 0.00828 -0.00044 -2.67217 D56 1.63990 -0.00027 -0.00955 0.00963 0.00004 1.63994 D57 2.67955 0.00039 0.00344 0.00352 0.00707 2.68662 D58 0.45367 0.00004 0.00581 0.00517 0.01111 0.46478 D59 -1.51788 0.00036 0.00496 0.00653 0.01159 -1.50629 D60 0.91727 0.00035 0.00767 -0.00283 0.00488 0.92215 D61 -1.21123 0.00022 0.00739 -0.00364 0.00376 -1.20747 D62 3.04360 0.00047 0.00740 -0.00164 0.00577 3.04937 D63 3.13208 -0.00040 0.00011 -0.00659 -0.00642 3.12566 D64 1.00358 -0.00053 -0.00017 -0.00739 -0.00754 0.99604 D65 -1.02477 -0.00028 -0.00017 -0.00539 -0.00553 -1.03030 D66 -1.12624 -0.00017 0.00382 -0.00705 -0.00320 -1.12944 D67 3.02845 -0.00030 0.00353 -0.00785 -0.00432 3.02413 D68 1.00010 -0.00005 0.00354 -0.00585 -0.00231 0.99778 Item Value Threshold Converged? Maximum Force 0.020647 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.338450 0.001800 NO RMS Displacement 0.045133 0.001200 NO Predicted change in Energy=-1.535295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051453 0.125705 0.006458 2 6 0 -0.141984 -0.001592 1.512074 3 6 0 1.174840 -0.079028 2.282056 4 6 0 1.120609 -0.243271 3.627911 5 6 0 2.340831 -0.260733 4.454963 6 6 0 3.630112 -0.186613 3.727232 7 6 0 3.660759 -0.056450 2.374567 8 6 0 2.445931 -0.005579 1.619868 9 6 0 2.488451 0.118207 0.137759 10 6 0 1.246903 -0.456726 -0.567938 11 1 0 1.249666 -1.548573 -0.465461 12 1 0 1.315585 -0.241496 -1.637753 13 1 0 3.422247 -0.302394 -0.253108 14 1 0 2.555298 1.206085 -0.065977 15 1 0 4.608594 -0.008112 1.846392 16 1 0 4.540652 -0.247358 4.317406 17 7 0 2.392719 -1.579612 5.378161 18 8 0 1.515844 -2.396271 5.185674 19 8 0 3.286214 -1.583437 6.195422 20 1 0 2.293937 0.531213 5.217009 21 1 0 0.154477 -0.421033 4.095113 22 8 0 -1.182176 -0.032702 2.132681 23 1 0 -0.939019 -0.346843 -0.425221 24 1 0 -0.127953 1.198393 -0.229994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513697 0.000000 3 C 2.593078 1.527382 0.000000 4 C 3.824238 2.475746 1.356924 0.000000 5 C 5.065724 3.859032 2.472667 1.474199 0.000000 6 C 5.243627 4.378341 2.851047 2.512107 1.482340 7 C 4.406999 3.899713 2.487743 2.838686 2.472244 8 C 2.976114 2.590163 1.435117 2.417688 2.848493 9 C 2.543307 2.970233 2.522397 3.766009 4.336317 10 C 1.534564 2.542165 2.875815 4.203173 5.144378 11 H 2.172286 2.870624 3.116731 4.298391 5.201898 12 H 2.169576 3.479004 3.925698 5.269273 6.178405 13 H 3.509593 3.988746 3.395260 4.512576 4.830852 14 H 2.822697 3.350233 3.011717 4.219453 4.757778 15 H 5.011916 4.762332 3.462008 3.923665 3.465719 16 H 6.309586 5.464190 3.936963 3.488856 2.204158 17 N 6.143067 4.884823 3.649774 2.543117 1.610723 18 O 5.970014 4.688094 3.730537 2.686680 2.403137 19 O 7.236329 6.015691 4.694208 3.616352 2.381699 20 H 5.728449 4.465886 3.199800 2.121734 1.100041 21 H 4.130185 2.633612 2.108384 1.087791 2.221561 22 O 2.413390 1.211660 2.362199 2.753702 4.225704 23 H 1.094268 2.123105 3.445210 4.547601 5.880564 24 H 1.101101 2.115410 3.104749 4.303573 5.492975 6 7 8 9 10 6 C 0.000000 7 C 1.359259 0.000000 8 C 2.424054 1.431071 0.000000 9 C 3.778971 2.531427 1.487878 0.000000 10 C 4.919464 3.826912 2.535290 1.539479 0.000000 11 H 5.010003 4.013173 2.856655 2.162548 1.096649 12 H 5.843210 4.651106 3.456217 2.158110 1.093410 13 H 3.987445 2.649915 2.132916 1.096201 2.203420 14 H 4.181300 2.961806 2.078982 1.108809 2.174581 15 H 2.127639 1.086138 2.174495 2.725874 4.163076 16 H 1.086774 2.141327 3.423890 4.670612 5.895693 17 N 2.489408 3.598545 4.074945 5.509407 6.158722 18 O 3.388181 4.240018 4.392658 5.722763 6.077682 19 O 2.856806 4.131696 4.912372 6.342500 7.153412 20 H 2.126046 3.208274 3.640146 5.099725 5.961368 21 H 3.502903 3.922655 3.398559 4.625891 4.789437 22 O 5.071923 4.849031 3.664270 4.180430 3.656989 23 H 6.176204 5.392690 3.969476 3.504393 2.193331 24 H 5.630359 4.765785 3.390638 2.854403 2.178040 11 12 13 14 15 11 H 0.000000 12 H 1.757004 0.000000 13 H 2.513596 2.521701 0.000000 14 H 3.074476 2.470396 1.749894 0.000000 15 H 4.358908 4.799754 2.429386 3.057361 0.000000 16 H 5.949753 6.772371 4.705683 5.026747 2.483499 17 N 5.954447 7.223144 5.865356 6.117613 4.455682 18 O 5.720557 7.158374 6.131806 6.452696 5.139962 19 O 6.965350 8.187967 6.575949 6.893533 4.810862 20 H 6.140559 6.967209 5.647137 5.332326 4.124265 21 H 4.823859 5.852021 5.440535 5.072093 5.006636 22 O 3.868083 4.527535 5.192826 4.509701 5.797895 23 H 2.497222 2.562142 4.364888 3.840689 6.004246 24 H 3.082062 2.477674 3.854455 2.688271 5.310547 16 17 18 19 20 16 H 0.000000 17 N 2.741116 0.000000 18 O 3.810666 1.213627 0.000000 19 O 2.624055 1.210894 2.194196 0.000000 20 H 2.542279 2.119271 3.029286 2.532519 0.000000 21 H 4.395237 2.828117 2.635187 3.945917 2.596674 22 O 6.129426 5.070103 4.710260 6.235155 4.681286 23 H 7.247704 6.804369 6.458224 7.950766 6.561840 24 H 6.675696 6.747037 6.704711 7.789807 5.998377 21 22 23 24 21 H 0.000000 22 O 2.405947 0.000000 23 H 4.651307 2.588566 0.000000 24 H 4.626971 2.865173 1.756045 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.212357 -0.653277 0.064680 2 6 0 1.856531 -1.254205 -0.238468 3 6 0 0.671367 -0.293131 -0.306426 4 6 0 -0.562366 -0.812981 -0.527566 5 6 0 -1.749842 0.048203 -0.674279 6 6 0 -1.538098 1.501200 -0.471067 7 6 0 -0.298010 1.996216 -0.216658 8 6 0 0.830375 1.121158 -0.121868 9 6 0 2.181375 1.669054 0.175437 10 6 0 3.123825 0.659129 0.855022 11 1 0 2.766404 0.464231 1.873306 12 1 0 4.115820 1.108875 0.951041 13 1 0 2.097230 2.605347 0.739290 14 1 0 2.604174 1.961682 -0.806941 15 1 0 -0.149987 3.061231 -0.063271 16 1 0 -2.411417 2.145587 -0.527274 17 7 0 -2.919767 -0.406123 0.335322 18 8 0 -2.629265 -1.282022 1.123549 19 8 0 -3.977956 0.155875 0.160231 20 1 0 -2.228597 -0.128621 -1.648762 21 1 0 -0.680150 -1.894294 -0.540869 22 8 0 1.662453 -2.433245 -0.439266 23 1 0 3.805570 -1.408539 0.589179 24 1 0 3.712383 -0.485694 -0.901918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3458463 0.4662546 0.3764287 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 868.2190256777 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= 5.03D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999980 -0.005443 0.000677 0.002988 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) = -667.102998519 A.U. after 15 cycles NFock= 15 Conv=0.29D-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 -0.000503995 0.000436372 0.000088057 2 6 -0.000471893 -0.002379997 -0.000942501 3 6 0.000130268 0.003935185 -0.008106812 4 6 0.000292145 -0.006849390 0.007631913 5 6 0.002256150 -0.004547028 -0.003149923 6 6 -0.000168974 0.001084986 0.002631983 7 6 -0.001673015 0.001078033 -0.002908373 8 6 0.001353059 0.001152805 0.000937836 9 6 0.000013251 0.000148661 -0.000486510 10 6 -0.000020938 -0.000125407 0.000080002 11 1 0.000021564 0.000079908 -0.000046114 12 1 -0.000078387 -0.000057708 0.000164778 13 1 0.000009094 -0.000039376 0.000159760 14 1 0.000007009 -0.000391640 0.000067397 15 1 -0.000169693 -0.000138572 0.000104104 16 1 -0.000186417 -0.000160796 -0.000109042 17 7 -0.005624832 0.002616519 0.005184868 18 8 0.003190717 0.000731034 -0.000024740 19 8 0.000804982 -0.001388072 -0.002963477 20 1 -0.000370817 0.000663349 0.000972727 21 1 -0.000209844 0.003645793 0.000929428 22 8 0.001036038 0.000117400 -0.000184451 23 1 0.000114662 0.000295039 0.000121204 24 1 0.000249868 0.000092902 -0.000152116 ------------------------------------------------------------------- Cartesian Forces: Max 0.008106812 RMS 0.002233314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009018793 RMS 0.001056886 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 DE= -1.00D-03 DEPred=-1.54D-03 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 2.0182D+00 1.4443D+00 Trust test= 6.53D-01 RLast= 4.81D-01 DXMaxT set to 1.44D+00 ITU= 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00452 0.00635 0.00731 0.00761 Eigenvalues --- 0.01208 0.01355 0.01644 0.01711 0.02067 Eigenvalues --- 0.02486 0.02812 0.03235 0.03437 0.04176 Eigenvalues --- 0.04341 0.05002 0.05506 0.05555 0.05952 Eigenvalues --- 0.06507 0.07135 0.08112 0.08181 0.09583 Eigenvalues --- 0.09675 0.10728 0.12331 0.15848 0.15932 Eigenvalues --- 0.16008 0.16531 0.19087 0.19800 0.20621 Eigenvalues --- 0.21350 0.22488 0.23157 0.24586 0.24912 Eigenvalues --- 0.25062 0.25446 0.27367 0.28373 0.28966 Eigenvalues --- 0.29761 0.30653 0.30913 0.31484 0.31831 Eigenvalues --- 0.31858 0.31871 0.31939 0.31976 0.31995 Eigenvalues --- 0.33150 0.33282 0.34013 0.36238 0.44087 Eigenvalues --- 0.50659 0.52853 0.56050 0.92352 0.93543 Eigenvalues --- 1.04634 RFO step: Lambda=-2.72584853D-03 EMin= 1.77458541D-03 Quartic linear search produced a step of -0.19153. Iteration 1 RMS(Cart)= 0.05523954 RMS(Int)= 0.00287058 Iteration 2 RMS(Cart)= 0.00343443 RMS(Int)= 0.00093217 Iteration 3 RMS(Cart)= 0.00001655 RMS(Int)= 0.00093209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86047 -0.00015 0.00024 -0.00264 -0.00241 2.85806 R2 2.89991 -0.00005 -0.00050 0.00319 0.00265 2.90255 R3 2.06787 -0.00027 0.00065 -0.00606 -0.00541 2.06246 R4 2.08078 0.00011 0.00046 -0.00358 -0.00312 2.07766 R5 2.88633 0.00007 -0.00013 0.00074 0.00068 2.88701 R6 2.28971 -0.00099 -0.00032 0.00042 0.00011 2.28981 R7 2.56422 0.00902 -0.00445 0.07505 0.07129 2.63551 R8 2.71198 -0.00047 -0.00018 0.00284 0.00287 2.71485 R9 2.78583 -0.00006 0.00377 -0.03336 -0.02902 2.75681 R10 2.05563 -0.00001 0.00012 -0.00038 -0.00026 2.05537 R11 2.80122 -0.00034 0.00015 -0.00117 -0.00118 2.80004 R12 3.04383 -0.00040 0.00173 -0.01916 -0.01743 3.02639 R13 2.07878 0.00117 0.00005 0.00167 0.00172 2.08050 R14 2.56863 0.00248 -0.00093 0.01233 0.01070 2.57933 R15 2.05371 -0.00021 0.00029 -0.00321 -0.00292 2.05079 R16 2.70433 -0.00171 0.00048 -0.00429 -0.00436 2.69997 R17 2.05250 -0.00020 0.00048 -0.00473 -0.00426 2.04825 R18 2.81168 0.00018 0.00033 -0.00266 -0.00232 2.80936 R19 2.90919 -0.00003 -0.00003 0.00076 0.00062 2.90982 R20 2.07152 -0.00003 0.00059 -0.00485 -0.00426 2.06726 R21 2.09534 -0.00040 0.00036 -0.00413 -0.00377 2.09157 R22 2.07237 -0.00008 0.00048 -0.00442 -0.00394 2.06843 R23 2.06625 -0.00018 0.00077 -0.00687 -0.00609 2.06015 R24 2.29342 -0.00279 0.00066 -0.00723 -0.00657 2.28685 R25 2.28826 -0.00140 0.00080 -0.00776 -0.00695 2.28131 A1 1.97250 -0.00036 0.00014 -0.00345 -0.00330 1.96921 A2 1.88342 0.00005 -0.00064 0.00323 0.00258 1.88600 A3 1.86645 0.00028 0.00104 -0.00558 -0.00457 1.86188 A4 1.95486 0.00013 -0.00095 0.00902 0.00806 1.96292 A5 1.92639 -0.00003 0.00047 -0.00336 -0.00291 1.92348 A6 1.85420 -0.00004 -0.00000 -0.00020 -0.00020 1.85401 A7 2.04219 0.00046 0.00011 0.00008 0.00041 2.04259 A8 2.16876 0.00019 0.00007 0.00052 0.00049 2.16925 A9 2.07217 -0.00065 -0.00031 -0.00042 -0.00083 2.07134 A10 2.06200 0.00097 0.00018 0.00648 0.00577 2.06777 A11 2.12751 -0.00034 -0.00025 0.00005 -0.00061 2.12690 A12 2.09352 -0.00063 0.00007 -0.00666 -0.00531 2.08821 A13 2.12327 -0.00056 0.00115 -0.01210 -0.01485 2.10842 A14 2.07290 0.00081 -0.00128 0.01841 0.01020 2.08310 A15 2.08548 -0.00016 -0.00001 0.00317 -0.00350 2.08198 A16 2.03075 -0.00058 -0.00122 0.01002 0.00944 2.04019 A17 1.93683 0.00046 0.00103 -0.00343 -0.00304 1.93379 A18 1.92285 0.00019 0.00106 -0.00556 -0.00461 1.91824 A19 1.86953 0.00155 -0.00106 0.01601 0.01455 1.88408 A20 1.91896 -0.00051 -0.00106 0.00412 0.00307 1.92203 A21 1.76584 -0.00115 0.00155 -0.02555 -0.02392 1.74192 A22 2.10942 0.00085 -0.00015 0.00200 0.00140 2.11082 A23 2.04803 -0.00045 -0.00008 -0.00111 -0.00107 2.04696 A24 2.12572 -0.00040 0.00023 -0.00074 -0.00041 2.12531 A25 2.10490 0.00104 0.00043 0.00185 0.00152 2.10643 A26 2.10350 -0.00054 0.00000 -0.00063 -0.00026 2.10324 A27 2.07461 -0.00050 -0.00041 -0.00141 -0.00144 2.07317 A28 2.10217 -0.00011 0.00003 -0.00062 -0.00061 2.10156 A29 2.08197 0.00013 -0.00000 0.00130 0.00147 2.08343 A30 2.09904 -0.00002 -0.00005 -0.00064 -0.00086 2.09819 A31 1.98505 0.00006 0.00066 -0.00294 -0.00222 1.98283 A32 1.92581 -0.00013 0.00173 -0.01402 -0.01232 1.91349 A33 1.84043 -0.00001 -0.00143 0.00771 0.00629 1.84672 A34 1.96086 0.00011 -0.00089 0.01093 0.01006 1.97092 A35 1.90795 -0.00004 -0.00023 0.00029 -0.00002 1.90793 A36 1.83338 0.00001 0.00005 -0.00185 -0.00180 1.83158 A37 1.94874 -0.00003 -0.00037 0.00228 0.00177 1.95051 A38 1.92307 0.00001 -0.00012 0.00211 0.00205 1.92513 A39 1.92268 -0.00001 -0.00005 0.00048 0.00045 1.92313 A40 1.90388 0.00003 0.00026 -0.00055 -0.00025 1.90363 A41 1.90111 0.00002 0.00018 -0.00301 -0.00279 1.89832 A42 1.86215 -0.00002 0.00012 -0.00154 -0.00145 1.86070 A43 2.02284 0.00122 0.00129 -0.00373 -0.00288 2.01996 A44 1.99675 -0.00049 0.00196 -0.01645 -0.01494 1.98182 A45 2.26277 -0.00060 -0.00310 0.02205 0.01851 2.28128 D1 0.45233 0.00039 0.00152 0.00669 0.00821 0.46054 D2 -2.70149 -0.00002 -0.00420 0.02483 0.02068 -2.68081 D3 2.62373 0.00034 -0.00007 0.01829 0.01821 2.64194 D4 -0.53008 -0.00006 -0.00579 0.03643 0.03067 -0.49941 D5 -1.67096 0.00045 0.00013 0.01687 0.01697 -1.65399 D6 1.45841 0.00005 -0.00559 0.03501 0.02943 1.48784 D7 -0.91654 -0.00012 -0.00015 -0.00565 -0.00583 -0.92237 D8 1.20199 -0.00008 -0.00015 -0.00336 -0.00353 1.19846 D9 -3.03128 -0.00011 -0.00011 -0.00369 -0.00379 -3.03507 D10 -3.04841 -0.00001 0.00130 -0.01415 -0.01287 -3.06129 D11 -0.92988 0.00002 0.00129 -0.01186 -0.01057 -0.94046 D12 1.12003 -0.00000 0.00134 -0.01219 -0.01083 1.10920 D13 1.17262 -0.00001 0.00160 -0.01744 -0.01584 1.15678 D14 -2.99203 0.00002 0.00160 -0.01515 -0.01355 -3.00558 D15 -0.94212 -0.00001 0.00164 -0.01547 -0.01381 -0.95593 D16 -3.09977 -0.00017 -0.00121 0.00083 -0.00031 -3.10008 D17 0.02339 -0.00037 -0.00136 -0.00715 -0.00842 0.01497 D18 0.05335 0.00020 0.00417 -0.01628 -0.01206 0.04129 D19 -3.10668 0.00001 0.00403 -0.02425 -0.02017 -3.12685 D20 -3.08770 -0.00030 -0.00563 0.05660 0.05083 -3.03687 D21 0.11385 -0.00199 -0.03103 -0.12766 -0.15929 -0.04544 D22 0.07195 -0.00011 -0.00548 0.06435 0.05871 0.13066 D23 -3.00968 -0.00180 -0.03088 -0.11991 -0.15141 3.12209 D24 3.12124 0.00016 0.00234 -0.00689 -0.00490 3.11635 D25 -0.02500 0.00006 0.00012 0.00294 0.00296 -0.02204 D26 -0.03911 -0.00002 0.00219 -0.01487 -0.01299 -0.05209 D27 3.09784 -0.00012 -0.00002 -0.00504 -0.00513 3.09271 D28 -0.07360 0.00026 0.00795 -0.09837 -0.09014 -0.16375 D29 -2.21677 -0.00178 0.00948 -0.12502 -0.11492 -2.33169 D30 2.12529 -0.00076 0.00644 -0.08940 -0.08225 2.04304 D31 3.00761 0.00199 0.03358 0.08769 0.12031 3.12792 D32 0.86444 -0.00005 0.03511 0.06104 0.09553 0.95997 D33 -1.07669 0.00097 0.03207 0.09666 0.12820 -0.94849 D34 0.04382 -0.00017 -0.00748 0.08723 0.08017 0.12399 D35 -3.09063 -0.00038 -0.00667 0.06454 0.05837 -3.03226 D36 2.22172 0.00129 -0.00785 0.10296 0.09525 2.31697 D37 -0.91274 0.00107 -0.00703 0.08027 0.07345 -0.83928 D38 -2.15702 0.00049 -0.00705 0.08315 0.07610 -2.08092 D39 0.99171 0.00028 -0.00623 0.06046 0.05430 1.04601 D40 0.10437 0.00135 0.02263 -0.10598 -0.08326 0.02111 D41 -2.99788 -0.00184 0.01287 -0.15123 -0.13825 -3.13614 D42 -2.12940 0.00065 0.02424 -0.12802 -0.10399 -2.23339 D43 1.05153 -0.00254 0.01449 -0.17327 -0.15899 0.89255 D44 2.14434 0.00115 0.02513 -0.12734 -0.10210 2.04224 D45 -0.95791 -0.00203 0.01537 -0.17258 -0.15710 -1.11501 D46 -0.01438 0.00008 0.00460 -0.04216 -0.03694 -0.05132 D47 -3.13575 0.00010 0.00245 -0.03121 -0.02847 3.11897 D48 3.11975 0.00030 0.00375 -0.01844 -0.01416 3.10560 D49 -0.00161 0.00032 0.00159 -0.00750 -0.00568 -0.00729 D50 0.01002 0.00007 -0.00179 0.00426 0.00253 0.01255 D51 -3.12688 0.00018 0.00045 -0.00567 -0.00540 -3.13228 D52 3.13171 0.00005 0.00033 -0.00650 -0.00579 3.12592 D53 -0.00519 0.00016 0.00257 -0.01643 -0.01372 -0.01891 D54 -0.45034 0.00014 0.00086 0.00095 0.00180 -0.44854 D55 -2.67217 0.00005 0.00008 0.00021 0.00020 -2.67198 D56 1.63994 0.00010 -0.00001 0.00476 0.00469 1.64463 D57 2.68662 0.00003 -0.00135 0.01077 0.00964 2.69625 D58 0.46478 -0.00005 -0.00213 0.01002 0.00804 0.47282 D59 -1.50629 -0.00000 -0.00222 0.01458 0.01253 -1.49376 D60 0.92215 -0.00000 -0.00093 0.00124 0.00035 0.92249 D61 -1.20747 -0.00002 -0.00072 -0.00254 -0.00324 -1.21071 D62 3.04937 -0.00002 -0.00110 0.00127 0.00017 3.04954 D63 3.12566 -0.00004 0.00123 -0.01120 -0.00993 3.11572 D64 0.99604 -0.00006 0.00144 -0.01498 -0.01352 0.98252 D65 -1.03030 -0.00006 0.00106 -0.01117 -0.01012 -1.04042 D66 -1.12944 0.00001 0.00061 -0.00682 -0.00617 -1.13561 D67 3.02413 -0.00001 0.00083 -0.01060 -0.00975 3.01437 D68 0.99778 -0.00001 0.00044 -0.00679 -0.00635 0.99143 Item Value Threshold Converged? Maximum Force 0.009019 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.371835 0.001800 NO RMS Displacement 0.054231 0.001200 NO Predicted change in Energy=-1.810443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052092 0.133834 -0.008549 2 6 0 -0.145631 -0.038413 1.491116 3 6 0 1.169650 -0.122404 2.263754 4 6 0 1.119176 -0.331760 3.641676 5 6 0 2.333904 -0.290910 4.448515 6 6 0 3.621934 -0.233863 3.718308 7 6 0 3.653864 -0.075968 2.362924 8 6 0 2.443128 -0.024186 1.606088 9 6 0 2.490463 0.136229 0.128877 10 6 0 1.252676 -0.427948 -0.592646 11 1 0 1.262563 -1.519981 -0.518907 12 1 0 1.324651 -0.186551 -1.653330 13 1 0 3.430208 -0.271302 -0.255205 14 1 0 2.555972 1.225832 -0.054165 15 1 0 4.600322 -0.014180 1.838322 16 1 0 4.530909 -0.308488 4.306458 17 7 0 2.391105 -1.536418 5.453619 18 8 0 1.464925 -2.312040 5.382441 19 8 0 3.376129 -1.548248 6.151441 20 1 0 2.273643 0.533875 5.175285 21 1 0 0.152688 -0.387100 4.137490 22 8 0 -1.187057 -0.112780 2.106064 23 1 0 -0.938481 -0.318255 -0.456983 24 1 0 -0.123565 1.212806 -0.207299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512420 0.000000 3 C 2.592619 1.527740 0.000000 4 C 3.861708 2.512110 1.394650 0.000000 5 C 5.073343 3.867565 2.481343 1.458843 0.000000 6 C 5.246250 4.380997 2.853393 2.505845 1.481715 7 C 4.404771 3.898413 2.486626 2.850488 2.477536 8 C 2.976264 2.591350 1.436634 2.447667 2.857003 9 C 2.546268 2.972404 2.523715 3.799895 4.343528 10 C 1.535965 2.539501 2.873894 4.237518 5.157629 11 H 2.173451 2.866749 3.115294 4.329305 5.228162 12 H 2.168727 3.474366 3.920674 5.300981 6.185629 13 H 3.514455 3.986289 3.387838 4.531027 4.829830 14 H 2.827815 3.359296 3.018671 4.260249 4.756465 15 H 5.007774 4.758698 3.458643 3.933360 3.467902 16 H 6.310217 5.465265 3.937681 3.475975 2.201664 17 N 6.212425 4.937659 3.696840 2.520346 1.601498 18 O 6.111171 4.785988 3.822029 2.659194 2.390043 19 O 7.247591 6.033326 4.692088 3.587841 2.359468 20 H 5.695719 4.444491 3.182219 2.105725 1.100952 21 H 4.183652 2.685865 2.148293 1.087654 2.205377 22 O 2.412581 1.211717 2.361996 2.779346 4.232726 23 H 1.091405 2.121795 3.447461 4.586191 5.896878 24 H 1.099450 2.109656 3.092134 4.329515 5.475118 6 7 8 9 10 6 C 0.000000 7 C 1.364923 0.000000 8 C 2.427967 1.428763 0.000000 9 C 3.781694 2.527745 1.486649 0.000000 10 C 4.922944 3.824263 2.532712 1.539808 0.000000 11 H 5.017442 4.013533 2.854249 2.161110 1.094564 12 H 5.842452 4.644110 3.449805 2.153965 1.090186 13 H 3.978312 2.634915 2.121274 1.093948 2.209084 14 H 4.183126 2.956751 2.081278 1.106811 2.173369 15 H 2.130693 1.083886 2.169681 2.719619 4.157829 16 H 1.085230 2.144901 3.425151 4.670479 5.895957 17 N 2.494573 3.644156 4.134374 5.582159 6.251563 18 O 3.426492 4.348443 4.522389 5.886058 6.268693 19 O 2.776359 4.074016 4.884004 6.316102 7.158689 20 H 2.128402 3.191597 3.616536 5.066692 5.936035 21 H 3.497837 3.937527 3.433048 4.669908 4.856524 22 O 5.073499 4.847870 3.665524 4.182753 3.651665 23 H 6.183654 5.394462 3.972156 3.508198 2.198092 24 H 5.615337 4.747205 3.377341 2.846959 2.175915 11 12 13 14 15 11 H 0.000000 12 H 1.751801 0.000000 13 H 2.515437 2.528894 0.000000 14 H 3.070567 2.463393 1.745313 0.000000 15 H 4.354836 4.790758 2.412080 3.049345 0.000000 16 H 5.952643 6.768607 4.692728 5.026883 2.486590 17 N 6.078235 7.312195 5.938933 6.163838 4.502024 18 O 5.957703 7.351154 6.309517 6.577508 5.260386 19 O 6.997250 8.183962 6.532888 6.846732 4.738672 20 H 6.137136 6.931781 5.610363 5.282582 4.104768 21 H 4.919073 5.911626 5.481908 5.093849 5.020626 22 O 3.856336 4.521854 5.188435 4.524239 5.794408 23 H 2.508501 2.563272 4.373599 3.841571 6.003268 24 H 3.080029 2.479221 3.851516 2.683940 5.291990 16 17 18 19 20 16 H 0.000000 17 N 2.720764 0.000000 18 O 3.817358 1.210151 0.000000 19 O 2.504893 1.207215 2.197143 0.000000 20 H 2.561189 2.092219 2.965834 2.550214 0.000000 21 H 4.382186 2.839654 2.641451 3.974271 2.534494 22 O 6.129859 5.102559 4.754409 6.264847 4.670624 23 H 7.252910 6.892408 6.621965 7.987491 6.539596 24 H 6.659765 6.777004 6.796546 7.765620 5.931253 21 22 23 24 21 H 0.000000 22 O 2.448849 0.000000 23 H 4.722772 2.583258 0.000000 24 H 4.638233 2.870512 1.752307 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.233065 -0.664476 0.034846 2 6 0 1.867617 -1.264084 -0.217019 3 6 0 0.684376 -0.299086 -0.269031 4 6 0 -0.594828 -0.824632 -0.449274 5 6 0 -1.744023 0.054287 -0.636554 6 6 0 -1.523723 1.502406 -0.413170 7 6 0 -0.270563 1.995536 -0.190843 8 6 0 0.853879 1.118161 -0.105944 9 6 0 2.212494 1.665553 0.148325 10 6 0 3.168726 0.658192 0.813046 11 1 0 2.840027 0.478150 1.841450 12 1 0 4.160728 1.105823 0.876783 13 1 0 2.132323 2.605882 0.701566 14 1 0 2.612981 1.951067 -0.843201 15 1 0 -0.114811 3.058759 -0.049049 16 1 0 -2.394430 2.149226 -0.448073 17 7 0 -2.968912 -0.406756 0.286420 18 8 0 -2.761391 -1.365995 0.994417 19 8 0 -3.950866 0.285032 0.165747 20 1 0 -2.185522 -0.112696 -1.631185 21 1 0 -0.715927 -1.896250 -0.590566 22 8 0 1.660591 -2.447182 -0.377265 23 1 0 3.844661 -1.415263 0.538269 24 1 0 3.693568 -0.503391 -0.950435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3581643 0.4617535 0.3692311 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 866.7180859930 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.29D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 -0.002209 0.001366 0.004175 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) = -667.102368898 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002378278 0.001457630 0.001221331 2 6 0.000405096 -0.004050556 0.001767017 3 6 0.000323113 -0.005059128 0.020264010 4 6 -0.005824405 0.016872056 -0.027189766 5 6 0.006251586 -0.008984634 -0.000145078 6 6 0.000032022 0.004049001 -0.002963760 7 6 -0.002289243 -0.000609323 0.004404106 8 6 -0.003437527 0.000756021 0.004436802 9 6 -0.001837491 0.000567274 0.000214146 10 6 0.000475206 0.000248728 0.000891356 11 1 -0.000261857 -0.001258191 0.000255347 12 1 -0.000261682 0.000452618 -0.001999269 13 1 0.000662190 -0.000978553 -0.001681964 14 1 0.000092276 0.000554247 0.000017800 15 1 0.001414449 -0.000407650 -0.000246066 16 1 0.000504830 -0.000358098 0.000185161 17 7 0.000723321 0.002983306 -0.006114529 18 8 -0.000396097 -0.002321510 0.004411359 19 8 0.002011977 -0.004207741 0.006385543 20 1 -0.000349416 0.003006372 -0.000749938 21 1 -0.000379868 -0.003913709 -0.002192210 22 8 0.000464163 0.000933673 0.000235943 23 1 -0.000901864 -0.000979414 -0.000642321 24 1 0.000200942 0.001247581 -0.000765021 ------------------------------------------------------------------- Cartesian Forces: Max 0.027189766 RMS 0.005154692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024298453 RMS 0.002688997 Search for a local minimum. Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 6.30D-04 DEPred=-1.81D-03 R=-3.48D-01 Trust test=-3.48D-01 RLast= 5.20D-01 DXMaxT set to 7.22D-01 ITU= -1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00489 0.00636 0.00751 0.01176 Eigenvalues --- 0.01251 0.01392 0.01670 0.01844 0.02230 Eigenvalues --- 0.02487 0.02811 0.03231 0.03428 0.03710 Eigenvalues --- 0.04214 0.04992 0.05467 0.05547 0.05951 Eigenvalues --- 0.06710 0.07181 0.08106 0.08205 0.09569 Eigenvalues --- 0.09693 0.10737 0.12348 0.15717 0.15918 Eigenvalues --- 0.16003 0.17172 0.19114 0.20038 0.20593 Eigenvalues --- 0.21639 0.22583 0.23617 0.24659 0.24947 Eigenvalues --- 0.25035 0.27121 0.28315 0.28373 0.29149 Eigenvalues --- 0.29848 0.30777 0.30958 0.31749 0.31833 Eigenvalues --- 0.31846 0.31913 0.31939 0.31985 0.32060 Eigenvalues --- 0.33217 0.33289 0.34069 0.41598 0.48631 Eigenvalues --- 0.50639 0.53232 0.56966 0.92879 0.93385 Eigenvalues --- 1.04586 RFO step: Lambda=-1.06570999D-03 EMin= 1.87031881D-03 Quartic linear search produced a step of -0.59284. Iteration 1 RMS(Cart)= 0.02623207 RMS(Int)= 0.00097156 Iteration 2 RMS(Cart)= 0.00107458 RMS(Int)= 0.00019118 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00019117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85806 0.00053 0.00143 -0.00088 0.00057 2.85863 R2 2.90255 -0.00098 -0.00157 -0.00189 -0.00346 2.89909 R3 2.06246 0.00140 0.00321 0.00084 0.00404 2.06650 R4 2.07766 0.00135 0.00185 0.00165 0.00350 2.08116 R5 2.88701 -0.00197 -0.00040 -0.00026 -0.00067 2.88634 R6 2.28981 -0.00034 -0.00006 -0.00162 -0.00169 2.28813 R7 2.63551 -0.02430 -0.04226 0.00287 -0.03961 2.59589 R8 2.71485 -0.00301 -0.00170 -0.00259 -0.00445 2.71040 R9 2.75681 0.00904 0.01720 0.00788 0.02499 2.78180 R10 2.05537 -0.00046 0.00015 -0.00020 -0.00005 2.05532 R11 2.80004 -0.00175 0.00070 -0.00566 -0.00482 2.79521 R12 3.02639 0.00578 0.01034 0.00841 0.01875 3.04514 R13 2.08050 0.00178 -0.00102 0.00615 0.00513 2.08563 R14 2.57933 -0.00488 -0.00635 0.00134 -0.00479 2.57454 R15 2.05079 0.00055 0.00173 0.00017 0.00190 2.05269 R16 2.69997 0.00025 0.00259 -0.00520 -0.00253 2.69744 R17 2.04825 0.00133 0.00252 0.00088 0.00340 2.05165 R18 2.80936 0.00212 0.00138 0.00291 0.00428 2.81364 R19 2.90982 -0.00059 -0.00037 -0.00082 -0.00115 2.90866 R20 2.06726 0.00152 0.00252 0.00139 0.00391 2.07117 R21 2.09157 0.00055 0.00224 0.00005 0.00228 2.09385 R22 2.06843 0.00127 0.00234 0.00121 0.00355 2.07198 R23 2.06015 0.00203 0.00361 0.00155 0.00516 2.06532 R24 2.28685 0.00153 0.00389 -0.00441 -0.00052 2.28633 R25 2.28131 0.00537 0.00412 0.00002 0.00414 2.28544 A1 1.96921 0.00020 0.00195 -0.00345 -0.00151 1.96769 A2 1.88600 -0.00004 -0.00153 0.00077 -0.00077 1.88523 A3 1.86188 0.00042 0.00271 0.00320 0.00593 1.86782 A4 1.96292 -0.00049 -0.00478 0.00039 -0.00437 1.95855 A5 1.92348 -0.00024 0.00173 -0.00132 0.00041 1.92389 A6 1.85401 0.00020 0.00012 0.00083 0.00094 1.85495 A7 2.04259 -0.00004 -0.00024 -0.00031 -0.00082 2.04177 A8 2.16925 0.00042 -0.00029 0.00278 0.00231 2.17156 A9 2.07134 -0.00038 0.00049 -0.00246 -0.00214 2.06920 A10 2.06777 -0.00237 -0.00342 -0.00110 -0.00421 2.06356 A11 2.12690 0.00077 0.00036 -0.00106 -0.00055 2.12635 A12 2.08821 0.00161 0.00315 0.00190 0.00460 2.09281 A13 2.10842 0.00213 0.00880 -0.00268 0.00658 2.11500 A14 2.08310 -0.00289 -0.00605 0.00089 -0.00399 2.07911 A15 2.08198 0.00113 0.00207 0.00383 0.00706 2.08904 A16 2.04019 -0.00143 -0.00560 0.00232 -0.00398 2.03620 A17 1.93379 0.00283 0.00180 0.02436 0.02624 1.96003 A18 1.91824 -0.00105 0.00273 -0.01997 -0.01749 1.90075 A19 1.88408 0.00045 -0.00863 0.02441 0.01562 1.89970 A20 1.92203 -0.00040 -0.00182 -0.02040 -0.02249 1.89954 A21 1.74192 -0.00014 0.01418 -0.01211 0.00238 1.74429 A22 2.11082 -0.00251 -0.00083 -0.00178 -0.00234 2.10848 A23 2.04696 0.00135 0.00063 0.00156 0.00211 2.04906 A24 2.12531 0.00116 0.00024 0.00017 0.00032 2.12563 A25 2.10643 -0.00037 -0.00090 0.00302 0.00227 2.10869 A26 2.10324 -0.00035 0.00016 -0.00349 -0.00346 2.09978 A27 2.07317 0.00071 0.00085 -0.00002 0.00071 2.07388 A28 2.10156 0.00091 0.00036 0.00024 0.00042 2.10198 A29 2.08343 -0.00058 -0.00087 0.00100 0.00005 2.08349 A30 2.09819 -0.00033 0.00051 -0.00119 -0.00060 2.09759 A31 1.98283 0.00037 0.00131 0.00224 0.00349 1.98632 A32 1.91349 0.00086 0.00731 0.00048 0.00783 1.92132 A33 1.84672 -0.00029 -0.00373 0.00042 -0.00330 1.84342 A34 1.97092 -0.00129 -0.00596 -0.00350 -0.00946 1.96146 A35 1.90793 0.00019 0.00001 0.00073 0.00079 1.90872 A36 1.83158 0.00020 0.00107 -0.00032 0.00073 1.83231 A37 1.95051 -0.00100 -0.00105 -0.00211 -0.00316 1.94736 A38 1.92513 0.00015 -0.00122 -0.00022 -0.00145 1.92368 A39 1.92313 0.00002 -0.00027 -0.00026 -0.00051 1.92261 A40 1.90363 0.00037 0.00015 0.00148 0.00163 1.90525 A41 1.89832 0.00061 0.00165 0.00125 0.00290 1.90122 A42 1.86070 -0.00010 0.00086 -0.00000 0.00085 1.86156 A43 2.01996 0.00229 0.00171 0.00284 0.00470 2.02466 A44 1.98182 0.00535 0.00886 0.00188 0.01089 1.99271 A45 2.28128 -0.00760 -0.01097 -0.00476 -0.01557 2.26570 D1 0.46054 0.00085 -0.00487 0.03018 0.02531 0.48585 D2 -2.68081 -0.00012 -0.01226 -0.00221 -0.01453 -2.69535 D3 2.64194 0.00033 -0.01079 0.02887 0.01809 2.66003 D4 -0.49941 -0.00064 -0.01818 -0.00353 -0.02176 -0.52117 D5 -1.65399 0.00075 -0.01006 0.03175 0.02172 -1.63228 D6 1.48784 -0.00022 -0.01745 -0.00065 -0.01813 1.46971 D7 -0.92237 -0.00017 0.00345 -0.01304 -0.00957 -0.93194 D8 1.19846 -0.00027 0.00209 -0.01274 -0.01064 1.18782 D9 -3.03507 -0.00028 0.00225 -0.01303 -0.01078 -3.04586 D10 -3.06129 0.00010 0.00763 -0.01173 -0.00410 -3.06539 D11 -0.94046 0.00000 0.00627 -0.01143 -0.00517 -0.94563 D12 1.10920 -0.00001 0.00642 -0.01173 -0.00531 1.10388 D13 1.15678 0.00032 0.00939 -0.01215 -0.00276 1.15402 D14 -3.00558 0.00022 0.00803 -0.01185 -0.00383 -3.00941 D15 -0.95593 0.00021 0.00818 -0.01214 -0.00397 -0.95990 D16 -3.10008 -0.00051 0.00018 -0.01850 -0.01837 -3.11845 D17 0.01497 -0.00043 0.00499 -0.02984 -0.02484 -0.00987 D18 0.04129 0.00040 0.00715 0.01201 0.01905 0.06034 D19 -3.12685 0.00048 0.01196 0.00067 0.01258 -3.11427 D20 -3.03687 -0.00172 -0.03014 -0.04347 -0.07345 -3.11032 D21 -0.04544 0.00122 0.09443 -0.02738 0.06715 0.02171 D22 0.13066 -0.00178 -0.03481 -0.03234 -0.06703 0.06363 D23 3.12209 0.00115 0.08976 -0.01624 0.07357 -3.08752 D24 3.11635 0.00026 0.00290 0.02637 0.02940 -3.13744 D25 -0.02204 0.00010 -0.00176 0.01025 0.00854 -0.01349 D26 -0.05209 0.00028 0.00770 0.01485 0.02269 -0.02940 D27 3.09271 0.00013 0.00304 -0.00128 0.00183 3.09454 D28 -0.16375 0.00244 0.05344 0.02538 0.07872 -0.08503 D29 -2.33169 0.00050 0.06813 -0.03140 0.03654 -2.29515 D30 2.04304 -0.00024 0.04876 -0.01904 0.02974 2.07278 D31 3.12792 -0.00015 -0.07132 0.00955 -0.06174 3.06618 D32 0.95997 -0.00209 -0.05663 -0.04724 -0.10391 0.85606 D33 -0.94849 -0.00283 -0.07600 -0.03487 -0.11072 -1.05920 D34 0.12399 -0.00228 -0.04753 -0.00101 -0.04855 0.07544 D35 -3.03226 -0.00181 -0.03460 -0.00469 -0.03927 -3.07153 D36 2.31697 0.00086 -0.05647 0.05470 -0.00187 2.31510 D37 -0.83928 0.00133 -0.04355 0.05102 0.00742 -0.83187 D38 -2.08092 0.00074 -0.04511 0.04325 -0.00207 -2.08299 D39 1.04601 0.00120 -0.03219 0.03957 0.00722 1.05323 D40 0.02111 -0.00116 0.04936 -0.12232 -0.07275 -0.05163 D41 -3.13614 0.00112 0.08196 -0.12452 -0.04235 3.10470 D42 -2.23339 -0.00171 0.06165 -0.16144 -0.09996 -2.33335 D43 0.89255 0.00057 0.09425 -0.16365 -0.06956 0.82299 D44 2.04224 -0.00136 0.06053 -0.14193 -0.08145 1.96080 D45 -1.11501 0.00092 0.09313 -0.14414 -0.05105 -1.16606 D46 -0.05132 0.00044 0.02190 -0.01567 0.00611 -0.04521 D47 3.11897 0.00067 0.01688 0.00481 0.02168 3.14065 D48 3.10560 -0.00005 0.00839 -0.01183 -0.00360 3.10200 D49 -0.00729 0.00018 0.00337 0.00864 0.01197 0.00467 D50 0.01255 0.00019 -0.00150 0.00917 0.00778 0.02033 D51 -3.13228 0.00034 0.00320 0.02544 0.02881 -3.10348 D52 3.12592 -0.00005 0.00343 -0.01101 -0.00763 3.11829 D53 -0.01891 0.00011 0.00813 0.00525 0.01340 -0.00551 D54 -0.44854 -0.00018 -0.00106 0.00684 0.00577 -0.44277 D55 -2.67198 0.00056 -0.00012 0.00939 0.00928 -2.66269 D56 1.64463 0.00008 -0.00278 0.00932 0.00655 1.65117 D57 2.69625 -0.00033 -0.00571 -0.00925 -0.01504 2.68121 D58 0.47282 0.00040 -0.00477 -0.00671 -0.01152 0.46130 D59 -1.49376 -0.00008 -0.00743 -0.00677 -0.01426 -1.50802 D60 0.92249 -0.00010 -0.00021 -0.00568 -0.00591 0.91659 D61 -1.21071 0.00011 0.00192 -0.00503 -0.00312 -1.21382 D62 3.04954 -0.00031 -0.00010 -0.00653 -0.00663 3.04291 D63 3.11572 0.00031 0.00589 -0.00609 -0.00023 3.11549 D64 0.98252 0.00052 0.00801 -0.00544 0.00256 0.98508 D65 -1.04042 0.00010 0.00600 -0.00693 -0.00095 -1.04137 D66 -1.13561 -0.00009 0.00366 -0.00812 -0.00447 -1.14009 D67 3.01437 0.00012 0.00578 -0.00747 -0.00169 3.01268 D68 0.99143 -0.00030 0.00377 -0.00896 -0.00520 0.98623 Item Value Threshold Converged? Maximum Force 0.024298 0.000450 NO RMS Force 0.002689 0.000300 NO Maximum Displacement 0.153686 0.001800 NO RMS Displacement 0.026211 0.001200 NO Predicted change in Energy=-1.195483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048967 0.125006 -0.007267 2 6 0 -0.143751 -0.048114 1.492521 3 6 0 1.170646 -0.097138 2.268964 4 6 0 1.115439 -0.281426 3.629114 5 6 0 2.339887 -0.299862 4.446040 6 6 0 3.625018 -0.222619 3.717756 7 6 0 3.652026 -0.051232 2.366461 8 6 0 2.441592 0.003210 1.611858 9 6 0 2.488773 0.142258 0.130204 10 6 0 1.255868 -0.435464 -0.587646 11 1 0 1.269498 -1.528554 -0.503058 12 1 0 1.324625 -0.202790 -1.653294 13 1 0 3.427986 -0.269355 -0.256720 14 1 0 2.551066 1.231089 -0.065434 15 1 0 4.599939 0.005248 1.840171 16 1 0 4.536763 -0.302584 4.302769 17 7 0 2.385809 -1.558925 5.450689 18 8 0 1.411494 -2.276211 5.447134 19 8 0 3.397039 -1.629576 6.110296 20 1 0 2.294453 0.525683 5.177129 21 1 0 0.146704 -0.406687 4.107442 22 8 0 -1.183441 -0.109377 2.110087 23 1 0 -0.932978 -0.335174 -0.457378 24 1 0 -0.124403 1.204375 -0.212542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512719 0.000000 3 C 2.591917 1.527386 0.000000 4 C 3.839830 2.490988 1.373688 0.000000 5 C 5.071399 3.867184 2.479493 1.472068 0.000000 6 C 5.243550 4.380154 2.852838 2.511833 1.479164 7 C 4.400340 3.895087 2.483719 2.842808 2.471472 8 C 2.973094 2.588605 1.434281 2.430848 2.852155 9 C 2.541520 2.970242 2.523700 3.782582 4.340977 10 C 1.534132 2.536941 2.877837 4.221908 5.150872 11 H 2.172192 2.858550 3.121351 4.319017 5.210469 12 H 2.168781 3.475083 3.926701 5.287133 6.184016 13 H 3.508127 3.983228 3.391802 4.521917 4.827095 14 H 2.826124 3.365356 3.019794 4.242453 4.768837 15 H 5.003968 4.756711 3.457513 3.927371 3.462872 16 H 6.307786 5.465296 3.938186 3.487078 2.201544 17 N 6.209110 4.934401 3.706321 2.562026 1.611418 18 O 6.135902 4.798142 3.860976 2.715145 2.402094 19 O 7.237272 6.030096 4.696916 3.630354 2.378120 20 H 5.703518 4.455381 3.179350 2.106620 1.103666 21 H 4.153530 2.655324 2.127035 1.087628 2.221737 22 O 2.413536 1.210825 2.359474 2.760778 4.231644 23 H 1.093545 2.123061 3.451788 4.571468 5.895457 24 H 1.101301 2.115737 3.086901 4.301527 5.480679 6 7 8 9 10 6 C 0.000000 7 C 1.362388 0.000000 8 C 2.426170 1.427424 0.000000 9 C 3.780835 2.528129 1.488912 0.000000 10 C 4.918807 3.823082 2.536966 1.539197 0.000000 11 H 5.006916 4.011615 2.862337 2.163161 1.096442 12 H 5.842977 4.647385 3.457061 2.157583 1.092918 13 H 3.979632 2.641751 2.130457 1.096018 2.203452 14 H 4.192752 2.961515 2.081581 1.108020 2.174314 15 H 2.127844 1.085684 2.170389 2.720253 4.155879 16 H 1.086238 2.143648 3.424069 4.669308 5.890508 17 N 2.514838 3.659085 4.144877 5.586786 6.245032 18 O 3.479609 4.411469 4.578887 5.939635 6.311192 19 O 2.784914 4.070932 4.880042 6.302844 7.132527 20 H 2.111902 3.174223 3.606353 5.065197 5.935915 21 H 3.504912 3.929967 3.415035 4.648123 4.824408 22 O 5.071362 4.842608 3.660844 4.179524 3.651619 23 H 6.182212 5.392304 3.972904 3.504508 2.195011 24 H 5.616201 4.742280 3.369802 2.841524 2.175988 11 12 13 14 15 11 H 0.000000 12 H 1.756056 0.000000 13 H 2.511042 2.525664 0.000000 14 H 3.074013 2.466063 1.748403 0.000000 15 H 4.351449 4.793251 2.417815 3.054815 0.000000 16 H 5.939191 6.767752 4.692486 5.037493 2.482567 17 N 6.057572 7.309705 5.943370 6.183777 4.514959 18 O 5.998662 7.397479 6.373983 6.632359 5.327421 19 O 6.947884 8.161124 6.510764 6.858477 4.727958 20 H 6.126577 6.937284 5.607468 5.296028 4.089182 21 H 4.876060 5.883464 5.461829 5.086861 5.014131 22 O 3.854802 4.523512 5.185811 4.525073 5.790810 23 H 2.505422 2.558224 4.366074 3.839969 6.000648 24 H 3.081600 2.481040 3.846206 2.679643 5.288756 16 17 18 19 20 16 H 0.000000 17 N 2.742757 0.000000 18 O 3.869377 1.209876 0.000000 19 O 2.515359 1.209405 2.190961 0.000000 20 H 2.545287 2.104464 2.950106 2.594540 0.000000 21 H 4.395635 2.854042 2.624803 4.008935 2.574173 22 O 6.129104 5.099055 4.750236 6.268451 4.680363 23 H 7.251077 6.886013 6.642849 7.972382 6.550195 24 H 6.662239 6.783006 6.819486 7.772394 5.946431 21 22 23 24 21 H 0.000000 22 O 2.418079 0.000000 23 H 4.691312 2.589516 0.000000 24 H 4.618580 2.870908 1.756117 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.227300 -0.671859 0.056541 2 6 0 1.861015 -1.267744 -0.201347 3 6 0 0.686478 -0.295432 -0.290679 4 6 0 -0.569933 -0.811256 -0.496531 5 6 0 -1.742278 0.068660 -0.631945 6 6 0 -1.513955 1.515322 -0.424664 7 6 0 -0.258804 1.999975 -0.210634 8 6 0 0.860897 1.118676 -0.126247 9 6 0 2.219206 1.659044 0.156342 10 6 0 3.161129 0.648436 0.835002 11 1 0 2.816323 0.467166 1.859910 12 1 0 4.157858 1.089894 0.913218 13 1 0 2.141695 2.598251 0.715930 14 1 0 2.636956 1.946242 -0.828904 15 1 0 -0.100372 3.063465 -0.060307 16 1 0 -2.381789 2.167874 -0.455522 17 7 0 -2.971292 -0.402744 0.297556 18 8 0 -2.800105 -1.421933 0.926642 19 8 0 -3.939213 0.320316 0.243043 20 1 0 -2.189240 -0.082164 -1.629720 21 1 0 -0.694239 -1.889335 -0.568837 22 8 0 1.650908 -2.447024 -0.378125 23 1 0 3.833119 -1.424204 0.569181 24 1 0 3.699676 -0.511768 -0.925343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3475492 0.4618338 0.3684399 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 866.0348241256 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.11D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.005214 0.002160 0.005579 Ang= -0.91 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003123 0.000827 0.001378 Ang= -0.40 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) = -667.104285813 A.U. after 15 cycles NFock= 15 Conv=0.39D-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 -0.000133207 -0.000477523 0.000064824 2 6 0.000756619 0.002585264 0.000822148 3 6 0.000101995 -0.000661721 0.005175147 4 6 0.000805382 -0.000603322 -0.006259279 5 6 0.000928046 -0.001635886 -0.000937927 6 6 0.000106487 0.000951216 -0.000253538 7 6 0.000052548 0.000278104 0.000768337 8 6 -0.001137280 -0.001087331 0.000848182 9 6 -0.000117220 0.000562771 -0.000358260 10 6 0.000306131 -0.000152216 -0.000107672 11 1 -0.000001070 -0.000069326 0.000042527 12 1 -0.000009047 0.000022642 -0.000183515 13 1 0.000030301 -0.000157850 -0.000135872 14 1 -0.000004535 -0.000130904 -0.000009605 15 1 0.000203563 0.000350043 0.000110563 16 1 -0.000121647 -0.000559087 -0.000187111 17 7 -0.001375038 0.001948694 -0.001659734 18 8 -0.000476248 -0.000158883 0.000880215 19 8 0.001135118 -0.000757770 0.001055971 20 1 -0.000356944 0.000860749 0.000375419 21 1 0.000106148 -0.000009145 -0.000252268 22 8 -0.000869385 -0.001088543 0.000108363 23 1 -0.000055775 -0.000063263 -0.000149441 24 1 0.000125059 0.000053286 0.000242527 ------------------------------------------------------------------- Cartesian Forces: Max 0.006259279 RMS 0.001188404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006315079 RMS 0.000660710 Search for a local minimum. Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 DE= -1.29D-03 DEPred=-1.20D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-01 DXNew= 1.2145D+00 1.6386D+00 Trust test= 1.08D+00 RLast= 5.46D-01 DXMaxT set to 1.21D+00 ITU= 1 -1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.00495 0.00637 0.00761 0.01174 Eigenvalues --- 0.01340 0.01506 0.01670 0.01866 0.02226 Eigenvalues --- 0.02493 0.02825 0.03192 0.03425 0.03628 Eigenvalues --- 0.04243 0.05003 0.05559 0.05620 0.05969 Eigenvalues --- 0.06800 0.07111 0.08121 0.08178 0.09546 Eigenvalues --- 0.09698 0.10747 0.12353 0.15842 0.15996 Eigenvalues --- 0.16073 0.17284 0.19098 0.20110 0.20584 Eigenvalues --- 0.21934 0.22572 0.23614 0.24652 0.24962 Eigenvalues --- 0.25174 0.27153 0.28383 0.28596 0.29255 Eigenvalues --- 0.29900 0.30783 0.31004 0.31655 0.31833 Eigenvalues --- 0.31841 0.31902 0.31942 0.31985 0.32055 Eigenvalues --- 0.33220 0.33286 0.34078 0.42336 0.48548 Eigenvalues --- 0.50949 0.53338 0.57614 0.92904 0.93582 Eigenvalues --- 1.04856 RFO step: Lambda=-1.00921216D-03 EMin= 1.19472454D-03 Quartic linear search produced a step of 0.19074. Iteration 1 RMS(Cart)= 0.07288467 RMS(Int)= 0.00559480 Iteration 2 RMS(Cart)= 0.00704930 RMS(Int)= 0.00018775 Iteration 3 RMS(Cart)= 0.00007825 RMS(Int)= 0.00017660 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85863 0.00005 -0.00035 -0.00024 -0.00055 2.85807 R2 2.89909 0.00028 -0.00016 0.00059 0.00046 2.89955 R3 2.06650 0.00013 -0.00026 0.00092 0.00066 2.06716 R4 2.08116 -0.00000 0.00007 0.00078 0.00085 2.08201 R5 2.88634 -0.00035 0.00000 0.00111 0.00112 2.88746 R6 2.28813 0.00086 -0.00030 -0.00005 -0.00035 2.28777 R7 2.59589 -0.00632 0.00604 -0.01664 -0.01060 2.58529 R8 2.71040 -0.00072 -0.00030 -0.00259 -0.00296 2.70743 R9 2.78180 -0.00021 -0.00077 0.00047 -0.00025 2.78155 R10 2.05532 -0.00020 -0.00006 -0.00057 -0.00063 2.05469 R11 2.79521 -0.00038 -0.00114 -0.00505 -0.00615 2.78907 R12 3.04514 -0.00066 0.00025 0.00441 0.00466 3.04980 R13 2.08563 0.00091 0.00131 0.00672 0.00802 2.09365 R14 2.57454 -0.00088 0.00113 0.00013 0.00126 2.57580 R15 2.05269 -0.00016 -0.00019 -0.00037 -0.00056 2.05213 R16 2.69744 0.00035 -0.00131 -0.00234 -0.00370 2.69374 R17 2.05165 0.00014 -0.00016 0.00092 0.00076 2.05240 R18 2.81364 0.00050 0.00037 0.00263 0.00296 2.81660 R19 2.90866 -0.00014 -0.00010 -0.00097 -0.00109 2.90757 R20 2.07117 0.00013 -0.00007 0.00108 0.00101 2.07219 R21 2.09385 -0.00013 -0.00028 -0.00017 -0.00045 2.09340 R22 2.07198 0.00007 -0.00007 0.00089 0.00082 2.07279 R23 2.06532 0.00018 -0.00018 0.00132 0.00115 2.06646 R24 2.28633 0.00048 -0.00135 -0.00259 -0.00394 2.28239 R25 2.28544 0.00157 -0.00054 0.00169 0.00115 2.28659 A1 1.96769 0.00018 -0.00092 0.00012 -0.00078 1.96692 A2 1.88523 0.00006 0.00034 0.00239 0.00272 1.88795 A3 1.86782 -0.00023 0.00026 -0.00209 -0.00183 1.86598 A4 1.95855 -0.00018 0.00070 -0.00090 -0.00021 1.95834 A5 1.92389 0.00006 -0.00048 -0.00076 -0.00125 1.92264 A6 1.85495 0.00009 0.00014 0.00130 0.00145 1.85639 A7 2.04177 -0.00025 -0.00008 -0.00126 -0.00150 2.04027 A8 2.17156 -0.00016 0.00053 0.00133 0.00165 2.17320 A9 2.06920 0.00043 -0.00057 0.00129 0.00051 2.06971 A10 2.06356 -0.00072 0.00030 -0.00199 -0.00160 2.06196 A11 2.12635 0.00040 -0.00022 0.00082 0.00064 2.12699 A12 2.09281 0.00033 -0.00014 0.00101 0.00069 2.09350 A13 2.11500 0.00098 -0.00158 -0.00078 -0.00314 2.11185 A14 2.07911 -0.00067 0.00118 -0.00100 -0.00046 2.07865 A15 2.08904 -0.00031 0.00068 0.00138 0.00142 2.09046 A16 2.03620 -0.00015 0.00104 -0.00047 -0.00051 2.03569 A17 1.96003 -0.00074 0.00442 0.01200 0.01583 1.97586 A18 1.90075 0.00010 -0.00422 -0.01370 -0.01794 1.88282 A19 1.89970 0.00131 0.00576 0.02569 0.03101 1.93072 A20 1.89954 -0.00018 -0.00370 -0.01411 -0.01773 1.88181 A21 1.74429 -0.00037 -0.00411 -0.01269 -0.01639 1.72790 A22 2.10848 -0.00070 -0.00018 -0.00402 -0.00435 2.10413 A23 2.04906 0.00038 0.00020 0.00294 0.00314 2.05220 A24 2.12563 0.00031 -0.00002 0.00100 0.00098 2.12662 A25 2.10869 -0.00048 0.00072 -0.00029 0.00023 2.10892 A26 2.09978 0.00008 -0.00071 -0.00194 -0.00257 2.09721 A27 2.07388 0.00040 -0.00014 0.00234 0.00228 2.07616 A28 2.10198 0.00001 -0.00004 -0.00069 -0.00093 2.10105 A29 2.08349 -0.00006 0.00029 -0.00021 0.00010 2.08359 A30 2.09759 0.00005 -0.00028 0.00100 0.00088 2.09846 A31 1.98632 -0.00011 0.00024 -0.00054 -0.00035 1.98597 A32 1.92132 0.00013 -0.00086 0.00067 -0.00016 1.92116 A33 1.84342 0.00004 0.00057 0.00195 0.00252 1.84594 A34 1.96146 -0.00008 0.00011 -0.00305 -0.00292 1.95854 A35 1.90872 0.00002 0.00015 0.00080 0.00096 1.90967 A36 1.83231 0.00002 -0.00020 0.00060 0.00039 1.83270 A37 1.94736 -0.00016 -0.00026 -0.00102 -0.00130 1.94606 A38 1.92368 0.00002 0.00012 -0.00032 -0.00022 1.92346 A39 1.92261 0.00006 -0.00001 -0.00014 -0.00014 1.92247 A40 1.90525 0.00006 0.00026 0.00029 0.00057 1.90582 A41 1.90122 0.00005 0.00002 0.00112 0.00114 1.90236 A42 1.86156 -0.00002 -0.00011 0.00015 0.00004 1.86160 A43 2.02466 0.00023 0.00035 0.00101 0.00130 2.02596 A44 1.99271 0.00068 -0.00077 0.00239 0.00156 1.99426 A45 2.26570 -0.00092 0.00056 -0.00370 -0.00320 2.26250 D1 0.48585 -0.00021 0.00639 -0.00016 0.00624 0.49209 D2 -2.69535 0.00043 0.00117 0.04064 0.04183 -2.65352 D3 2.66003 -0.00027 0.00692 0.00052 0.00743 2.66746 D4 -0.52117 0.00037 0.00170 0.04132 0.04302 -0.47814 D5 -1.63228 -0.00025 0.00738 0.00214 0.00950 -1.62277 D6 1.46971 0.00039 0.00216 0.04294 0.04510 1.51481 D7 -0.93194 0.00006 -0.00294 -0.00291 -0.00586 -0.93780 D8 1.18782 0.00003 -0.00270 -0.00345 -0.00617 1.18165 D9 -3.04586 0.00006 -0.00278 -0.00355 -0.00634 -3.05220 D10 -3.06539 -0.00002 -0.00324 -0.00546 -0.00871 -3.07409 D11 -0.94563 -0.00005 -0.00300 -0.00600 -0.00901 -0.95464 D12 1.10388 -0.00002 -0.00308 -0.00610 -0.00918 1.09470 D13 1.15402 -0.00006 -0.00355 -0.00601 -0.00956 1.14446 D14 -3.00941 -0.00009 -0.00331 -0.00655 -0.00987 -3.01928 D15 -0.95990 -0.00006 -0.00339 -0.00665 -0.01004 -0.96993 D16 -3.11845 0.00004 -0.00356 0.01005 0.00652 -3.11193 D17 -0.00987 0.00027 -0.00634 0.00461 -0.00172 -0.01160 D18 0.06034 -0.00055 0.00133 -0.02827 -0.02691 0.03343 D19 -3.11427 -0.00032 -0.00145 -0.03371 -0.03515 3.13376 D20 -3.11032 0.00042 -0.00431 0.05497 0.05060 -3.05973 D21 0.02171 -0.00008 -0.01757 0.00600 -0.01156 0.01015 D22 0.06363 0.00019 -0.00159 0.06030 0.05868 0.12231 D23 -3.08752 -0.00031 -0.01485 0.01134 -0.00348 -3.09100 D24 -3.13744 -0.00034 0.00467 -0.01183 -0.00716 3.13858 D25 -0.01349 -0.00011 0.00219 -0.00600 -0.00381 -0.01730 D26 -0.02940 -0.00012 0.00185 -0.01742 -0.01559 -0.04500 D27 3.09454 0.00011 -0.00063 -0.01159 -0.01224 3.08230 D28 -0.08503 -0.00022 -0.00218 -0.07847 -0.08072 -0.16574 D29 -2.29515 -0.00126 -0.01495 -0.12587 -0.14081 -2.43596 D30 2.07278 -0.00049 -0.01002 -0.10918 -0.11910 1.95368 D31 3.06618 0.00028 0.01117 -0.02922 -0.01813 3.04804 D32 0.85606 -0.00076 -0.00160 -0.07662 -0.07822 0.77783 D33 -1.05920 0.00001 0.00334 -0.05993 -0.05652 -1.11572 D34 0.07544 0.00012 0.00603 0.05569 0.06171 0.13715 D35 -3.07153 0.00015 0.00364 0.04030 0.04391 -3.02762 D36 2.31510 0.00015 0.01781 0.09542 0.11340 2.42850 D37 -0.83187 0.00019 0.01542 0.08002 0.09559 -0.73628 D38 -2.08299 0.00025 0.01412 0.08618 0.10019 -1.98280 D39 1.05323 0.00028 0.01173 0.07078 0.08238 1.13561 D40 -0.05163 -0.00028 -0.02976 -0.15732 -0.18673 -0.23837 D41 3.10470 0.00011 -0.03445 -0.13792 -0.17202 2.93268 D42 -2.33335 -0.00058 -0.03890 -0.18779 -0.22707 -2.56042 D43 0.82299 -0.00018 -0.04359 -0.16839 -0.21236 0.61062 D44 1.96080 -0.00065 -0.03501 -0.17521 -0.21018 1.75061 D45 -1.16606 -0.00026 -0.03970 -0.15581 -0.19547 -1.36153 D46 -0.04521 -0.00012 -0.00588 -0.01612 -0.02200 -0.06721 D47 3.14065 -0.00022 -0.00130 -0.01906 -0.02038 3.12027 D48 3.10200 -0.00015 -0.00339 -0.00005 -0.00343 3.09857 D49 0.00467 -0.00026 0.00120 -0.00299 -0.00181 0.00287 D50 0.02033 0.00010 0.00197 -0.00499 -0.00305 0.01727 D51 -3.10348 -0.00013 0.00446 -0.01085 -0.00643 -3.10991 D52 3.11829 0.00019 -0.00256 -0.00220 -0.00477 3.11352 D53 -0.00551 -0.00004 -0.00006 -0.00806 -0.00815 -0.01366 D54 -0.44277 -0.00011 0.00144 0.00273 0.00418 -0.43859 D55 -2.66269 -0.00002 0.00181 0.00673 0.00854 -2.65416 D56 1.65117 -0.00012 0.00214 0.00472 0.00686 1.65803 D57 2.68121 0.00012 -0.00103 0.00853 0.00751 2.68873 D58 0.46130 0.00021 -0.00066 0.01253 0.01187 0.47317 D59 -1.50802 0.00010 -0.00033 0.01052 0.01019 -1.49783 D60 0.91659 -0.00004 -0.00106 0.00116 0.00007 0.91666 D61 -1.21382 0.00000 -0.00121 0.00204 0.00081 -1.21301 D62 3.04291 -0.00003 -0.00123 0.00108 -0.00018 3.04273 D63 3.11549 -0.00002 -0.00194 -0.00095 -0.00290 3.11260 D64 0.98508 0.00002 -0.00209 -0.00006 -0.00216 0.98292 D65 -1.04137 -0.00001 -0.00211 -0.00103 -0.00315 -1.04452 D66 -1.14009 -0.00004 -0.00203 -0.00151 -0.00355 -1.14363 D67 3.01268 0.00001 -0.00218 -0.00063 -0.00280 3.00988 D68 0.98623 -0.00003 -0.00220 -0.00160 -0.00380 0.98244 Item Value Threshold Converged? Maximum Force 0.006315 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.566411 0.001800 NO RMS Displacement 0.074182 0.001200 NO Predicted change in Energy=-6.746376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047337 0.142803 -0.012669 2 6 0 -0.141687 -0.075921 1.480881 3 6 0 1.174270 -0.138420 2.254876 4 6 0 1.120128 -0.370718 3.602001 5 6 0 2.339560 -0.341993 4.425867 6 6 0 3.624558 -0.268837 3.703550 7 6 0 3.651311 -0.070687 2.355242 8 6 0 2.442929 -0.011263 1.601424 9 6 0 2.489101 0.165567 0.122190 10 6 0 1.258564 -0.398788 -0.608999 11 1 0 1.275753 -1.494018 -0.551480 12 1 0 1.324550 -0.139431 -1.669270 13 1 0 3.428425 -0.236559 -0.275798 14 1 0 2.549788 1.258429 -0.048532 15 1 0 4.600875 0.001906 1.833092 16 1 0 4.535604 -0.356135 4.288047 17 7 0 2.380503 -1.506822 5.542167 18 8 0 1.338879 -2.082908 5.746866 19 8 0 3.458043 -1.647926 6.074265 20 1 0 2.276672 0.538097 5.095908 21 1 0 0.151708 -0.512211 4.075657 22 8 0 -1.179533 -0.198596 2.092004 23 1 0 -0.930829 -0.302645 -0.479167 24 1 0 -0.120751 1.228857 -0.182828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512426 0.000000 3 C 2.590979 1.527979 0.000000 4 C 3.833082 2.485606 1.368079 0.000000 5 C 5.062895 3.860094 2.472356 1.471935 0.000000 6 C 5.240471 4.377451 2.849487 2.508558 1.475912 7 C 4.396882 3.892476 2.479998 2.837483 2.466127 8 C 2.971609 2.588234 1.432712 2.425143 2.845619 9 C 2.540123 2.970758 2.523794 3.777667 4.336082 10 C 1.534375 2.536246 2.876922 4.213368 5.149918 11 H 2.172572 2.854931 3.118266 4.305512 5.218508 12 H 2.169345 3.475246 3.927023 5.280301 6.182392 13 H 3.506291 3.982138 3.390451 4.514815 4.827255 14 H 2.826830 3.370999 3.024719 4.245520 4.756658 15 H 5.003255 4.756260 3.455316 3.922179 3.457498 16 H 6.304637 5.462212 3.934432 3.483726 2.200410 17 N 6.282664 4.990287 3.759495 2.577503 1.613886 18 O 6.328320 4.941529 4.000266 2.753161 2.403578 19 O 7.248804 6.043876 4.699144 3.634446 2.381949 20 H 5.626263 4.392482 3.121606 2.096496 1.107912 21 H 4.145246 2.647507 2.121461 1.087294 2.222233 22 O 2.414140 1.210638 2.360199 2.756476 4.225103 23 H 1.093893 2.125073 3.454476 4.568040 5.895451 24 H 1.101752 2.114429 3.080410 4.292243 5.455343 6 7 8 9 10 6 C 0.000000 7 C 1.363053 0.000000 8 C 2.425185 1.425468 0.000000 9 C 3.782076 2.528451 1.490480 0.000000 10 C 4.920660 3.823560 2.537492 1.538622 0.000000 11 H 5.012308 4.014745 2.862842 2.163393 1.096874 12 H 5.845851 4.649219 3.458994 2.158364 1.093524 13 H 3.984308 2.645668 2.132116 1.096553 2.201282 14 H 4.191156 2.959397 2.084680 1.107780 2.174340 15 H 2.127230 1.086086 2.170385 2.722784 4.158775 16 H 1.085939 2.144573 3.422889 4.670622 5.892527 17 N 2.541810 3.719399 4.215454 5.673167 6.350065 18 O 3.562349 4.571596 4.763962 6.165682 6.575693 19 O 2.747710 4.044276 4.869849 6.297206 7.145913 20 H 2.099190 3.125939 3.541307 4.992171 5.870286 21 H 3.501198 3.924537 3.409175 4.642487 4.814976 22 O 5.067673 4.839701 3.660328 4.179912 3.644148 23 H 6.184482 5.392929 3.974419 3.503823 2.195345 24 H 5.601282 4.728537 3.360641 2.834599 2.175629 11 12 13 14 15 11 H 0.000000 12 H 1.756913 0.000000 13 H 2.508227 2.525370 0.000000 14 H 3.074425 2.466174 1.748897 0.000000 15 H 4.356651 4.798002 2.424648 3.053902 0.000000 16 H 5.944951 6.771076 4.697747 5.035495 2.481786 17 N 6.192994 7.415499 6.046522 6.239486 4.578597 18 O 6.326132 7.666576 6.636844 6.798344 5.504970 19 O 6.977577 8.172496 6.505085 6.838163 4.692075 20 H 6.084761 6.865363 5.548139 5.201801 4.041706 21 H 4.861874 5.875262 5.454174 5.088702 5.008842 22 O 3.833348 4.518973 5.180850 4.540117 5.789677 23 H 2.508705 2.555331 4.364495 3.838892 6.003252 24 H 3.082236 2.484073 3.840929 2.674077 5.278550 16 17 18 19 20 16 H 0.000000 17 N 2.746154 0.000000 18 O 3.915221 1.207790 0.000000 19 O 2.453658 1.210013 2.187980 0.000000 20 H 2.560286 2.095620 2.858824 2.670490 0.000000 21 H 4.391813 2.847355 2.582520 4.026926 2.580607 22 O 6.124559 5.127273 4.821934 6.282203 4.638050 23 H 7.253350 6.976491 6.861807 8.001215 6.486630 24 H 6.646997 6.820247 6.946912 7.761112 5.838650 21 22 23 24 21 H 0.000000 22 O 2.409447 0.000000 23 H 4.686387 2.585266 0.000000 24 H 4.608714 2.886781 1.757709 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.240844 -0.705304 0.022466 2 6 0 1.859320 -1.287706 -0.176610 3 6 0 0.696157 -0.299415 -0.247701 4 6 0 -0.568594 -0.800701 -0.391773 5 6 0 -1.723251 0.094672 -0.569728 6 6 0 -1.479786 1.536403 -0.368602 7 6 0 -0.212789 2.007361 -0.193019 8 6 0 0.895059 1.113487 -0.118048 9 6 0 2.269867 1.640105 0.114560 10 6 0 3.217535 0.627959 0.781526 11 1 0 2.901202 0.467511 1.819468 12 1 0 4.223143 1.055565 0.822770 13 1 0 2.221924 2.587716 0.664255 14 1 0 2.662653 1.908419 -0.885891 15 1 0 -0.039100 3.071839 -0.065342 16 1 0 -2.339789 2.199167 -0.388658 17 7 0 -3.029308 -0.381066 0.250344 18 8 0 -3.001248 -1.506872 0.686842 19 8 0 -3.910233 0.446582 0.306029 20 1 0 -2.105586 -0.044087 -1.600279 21 1 0 -0.707962 -1.877890 -0.441251 22 8 0 1.622410 -2.469939 -0.285442 23 1 0 3.858442 -1.455923 0.524209 24 1 0 3.676630 -0.564185 -0.979549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3607193 0.4559109 0.3595299 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 864.1896535571 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= 5.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999968 -0.002383 0.001798 0.007432 Ang= -0.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.104844116 A.U. after 15 cycles NFock= 15 Conv=0.72D-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 -0.000463791 0.001258139 -0.000069108 2 6 0.001000867 -0.002688235 -0.000189063 3 6 0.000059759 -0.000411667 -0.000341895 4 6 0.000332645 0.003144423 0.001542985 5 6 -0.000074674 -0.004040013 0.000903758 6 6 0.000793483 0.001219172 -0.000239334 7 6 0.001277575 -0.000514904 0.001109774 8 6 -0.001321012 0.000317021 -0.000791004 9 6 0.000405293 0.000180270 -0.000301619 10 6 0.000175887 -0.000211311 -0.000049027 11 1 -0.000036519 0.000189244 0.000007623 12 1 -0.000050277 -0.000024004 0.000227691 13 1 -0.000090127 0.000056174 0.000156560 14 1 -0.000007781 -0.000167309 0.000098384 15 1 -0.000116900 0.000112268 0.000051884 16 1 -0.000111765 -0.000235917 -0.000184858 17 7 0.000736867 0.002635293 -0.003805455 18 8 -0.002519340 -0.000062696 0.000180362 19 8 0.001472379 -0.000442553 0.001414906 20 1 -0.000689395 0.000281248 -0.000503978 21 1 -0.000008949 -0.001089229 0.000285847 22 8 -0.000970174 0.000576600 0.000412941 23 1 0.000081865 0.000064299 0.000331939 24 1 0.000124083 -0.000146313 -0.000249314 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040013 RMS 0.001085095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003074308 RMS 0.000577532 Search for a local minimum. Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -5.58D-04 DEPred=-6.75D-04 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 2.0425D+00 1.7935D+00 Trust test= 8.28D-01 RLast= 5.98D-01 DXMaxT set to 1.79D+00 ITU= 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00116 0.00510 0.00639 0.00769 0.01174 Eigenvalues --- 0.01360 0.01629 0.01815 0.01997 0.02334 Eigenvalues --- 0.02502 0.02805 0.03135 0.03369 0.03618 Eigenvalues --- 0.04267 0.05006 0.05569 0.05725 0.05982 Eigenvalues --- 0.06840 0.07191 0.08127 0.08180 0.09535 Eigenvalues --- 0.09690 0.10766 0.12356 0.15803 0.15989 Eigenvalues --- 0.16044 0.17333 0.19116 0.20460 0.20760 Eigenvalues --- 0.21988 0.22596 0.23650 0.24602 0.25061 Eigenvalues --- 0.25446 0.27154 0.28374 0.28676 0.29424 Eigenvalues --- 0.30192 0.30866 0.31099 0.31665 0.31835 Eigenvalues --- 0.31855 0.31934 0.31940 0.31992 0.32207 Eigenvalues --- 0.33235 0.33293 0.34072 0.41505 0.48048 Eigenvalues --- 0.50739 0.53474 0.56793 0.92614 0.93771 Eigenvalues --- 1.04702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-4.23001875D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.62333 -0.62333 Iteration 1 RMS(Cart)= 0.04788238 RMS(Int)= 0.00313828 Iteration 2 RMS(Cart)= 0.00343174 RMS(Int)= 0.00014026 Iteration 3 RMS(Cart)= 0.00001311 RMS(Int)= 0.00013991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85807 0.00013 -0.00035 -0.00031 -0.00063 2.85744 R2 2.89955 0.00027 0.00029 0.00059 0.00089 2.90044 R3 2.06716 -0.00023 0.00041 -0.00109 -0.00068 2.06648 R4 2.08201 -0.00011 0.00053 -0.00064 -0.00011 2.08190 R5 2.88746 -0.00025 0.00070 -0.00281 -0.00211 2.88535 R6 2.28777 0.00098 -0.00022 0.00098 0.00076 2.28853 R7 2.58529 -0.00019 -0.00661 0.00761 0.00100 2.58630 R8 2.70743 0.00004 -0.00185 0.00022 -0.00170 2.70574 R9 2.78155 -0.00149 -0.00016 -0.00854 -0.00864 2.77292 R10 2.05469 0.00027 -0.00039 0.00096 0.00057 2.05526 R11 2.78907 0.00052 -0.00383 0.00262 -0.00116 2.78791 R12 3.04980 -0.00307 0.00291 -0.01412 -0.01121 3.03859 R13 2.09365 -0.00004 0.00500 -0.00116 0.00384 2.09749 R14 2.57580 -0.00044 0.00078 -0.00046 0.00032 2.57612 R15 2.05213 -0.00017 -0.00035 -0.00053 -0.00088 2.05124 R16 2.69374 0.00151 -0.00230 0.00240 0.00004 2.69378 R17 2.05240 -0.00012 0.00047 -0.00070 -0.00022 2.05218 R18 2.81660 -0.00011 0.00185 -0.00007 0.00176 2.81836 R19 2.90757 0.00011 -0.00068 0.00081 0.00012 2.90770 R20 2.07219 -0.00015 0.00063 -0.00081 -0.00018 2.07200 R21 2.09340 -0.00018 -0.00028 -0.00079 -0.00108 2.09233 R22 2.07279 -0.00019 0.00051 -0.00087 -0.00036 2.07243 R23 2.06646 -0.00023 0.00071 -0.00120 -0.00049 2.06597 R24 2.28239 0.00223 -0.00246 0.00289 0.00043 2.28283 R25 2.28659 0.00199 0.00072 0.00170 0.00241 2.28901 A1 1.96692 -0.00017 -0.00048 -0.00328 -0.00380 1.96312 A2 1.88795 -0.00023 0.00169 -0.00249 -0.00079 1.88716 A3 1.86598 0.00036 -0.00114 0.00414 0.00301 1.86899 A4 1.95834 0.00024 -0.00013 0.00176 0.00164 1.95998 A5 1.92264 -0.00018 -0.00078 -0.00040 -0.00117 1.92147 A6 1.85639 -0.00001 0.00090 0.00058 0.00148 1.85788 A7 2.04027 -0.00015 -0.00094 -0.00081 -0.00201 2.03826 A8 2.17320 -0.00017 0.00103 -0.00028 0.00054 2.17374 A9 2.06971 0.00031 0.00032 0.00092 0.00102 2.07073 A10 2.06196 -0.00020 -0.00100 -0.00043 -0.00132 2.06064 A11 2.12699 0.00025 0.00040 0.00037 0.00076 2.12776 A12 2.09350 -0.00005 0.00043 0.00018 0.00047 2.09397 A13 2.11185 0.00009 -0.00196 0.00107 -0.00136 2.11049 A14 2.07865 0.00030 -0.00029 0.00501 0.00430 2.08295 A15 2.09046 -0.00035 0.00089 -0.00213 -0.00166 2.08880 A16 2.03569 0.00077 -0.00032 0.00502 0.00392 2.03961 A17 1.97586 -0.00186 0.00987 -0.01104 -0.00186 1.97400 A18 1.88282 -0.00043 -0.01118 -0.00710 -0.01836 1.86446 A19 1.93072 0.00134 0.01933 0.00865 0.02770 1.95842 A20 1.88181 -0.00028 -0.01105 0.00078 -0.01023 1.87158 A21 1.72790 0.00039 -0.01022 0.00322 -0.00674 1.72117 A22 2.10413 -0.00045 -0.00271 -0.00118 -0.00398 2.10015 A23 2.05220 0.00029 0.00196 0.00093 0.00288 2.05508 A24 2.12662 0.00017 0.00061 0.00039 0.00100 2.12762 A25 2.10892 -0.00020 0.00014 0.00027 0.00026 2.10917 A26 2.09721 0.00012 -0.00160 0.00041 -0.00112 2.09609 A27 2.07616 0.00007 0.00142 -0.00087 0.00062 2.07678 A28 2.10105 -0.00009 -0.00058 0.00019 -0.00056 2.10048 A29 2.08359 0.00004 0.00006 0.00150 0.00156 2.08515 A30 2.09846 0.00006 0.00055 -0.00178 -0.00109 2.09738 A31 1.98597 -0.00019 -0.00022 0.00036 0.00007 1.98603 A32 1.92116 0.00001 -0.00010 -0.00090 -0.00097 1.92018 A33 1.84594 -0.00001 0.00157 -0.00136 0.00023 1.84617 A34 1.95854 0.00016 -0.00182 0.00178 -0.00002 1.95853 A35 1.90967 0.00005 0.00060 -0.00032 0.00030 1.90997 A36 1.83270 -0.00002 0.00024 0.00023 0.00047 1.83317 A37 1.94606 0.00016 -0.00081 0.00042 -0.00042 1.94564 A38 1.92346 -0.00009 -0.00014 -0.00033 -0.00047 1.92299 A39 1.92247 -0.00005 -0.00009 -0.00011 -0.00018 1.92229 A40 1.90582 0.00001 0.00035 0.00035 0.00072 1.90654 A41 1.90236 -0.00007 0.00071 -0.00051 0.00021 1.90257 A42 1.86160 0.00004 0.00002 0.00016 0.00018 1.86178 A43 2.02596 -0.00193 0.00081 -0.00873 -0.00803 2.01793 A44 1.99426 0.00160 0.00097 0.00527 0.00613 2.00039 A45 2.26250 0.00030 -0.00199 0.00307 0.00097 2.26347 D1 0.49209 0.00031 0.00389 0.02370 0.02758 0.51967 D2 -2.65352 -0.00035 0.02607 -0.02759 -0.00150 -2.65502 D3 2.66746 0.00033 0.00463 0.02187 0.02650 2.69396 D4 -0.47814 -0.00033 0.02682 -0.02942 -0.00259 -0.48073 D5 -1.62277 0.00039 0.00592 0.02341 0.02933 -1.59344 D6 1.51481 -0.00027 0.02811 -0.02788 0.00024 1.51505 D7 -0.93780 -0.00021 -0.00366 -0.00827 -0.01193 -0.94973 D8 1.18165 -0.00016 -0.00385 -0.00777 -0.01162 1.17003 D9 -3.05220 -0.00019 -0.00395 -0.00783 -0.01179 -3.06399 D10 -3.07409 0.00004 -0.00543 -0.00386 -0.00928 -3.08337 D11 -0.95464 0.00009 -0.00562 -0.00335 -0.00897 -0.96361 D12 1.09470 0.00005 -0.00572 -0.00342 -0.00914 1.08556 D13 1.14446 0.00002 -0.00596 -0.00544 -0.01140 1.13305 D14 -3.01928 0.00007 -0.00615 -0.00494 -0.01110 -3.03037 D15 -0.96993 0.00003 -0.00626 -0.00501 -0.01127 -0.98120 D16 -3.11193 -0.00052 0.00406 -0.03021 -0.02613 -3.13806 D17 -0.01160 -0.00040 -0.00108 -0.02722 -0.02830 -0.03990 D18 0.03343 0.00010 -0.01678 0.01792 0.00117 0.03460 D19 3.13376 0.00022 -0.02191 0.02091 -0.00100 3.13276 D20 -3.05973 -0.00054 0.03154 -0.04438 -0.01288 -3.07260 D21 0.01015 0.00015 -0.00720 0.01921 0.01209 0.02224 D22 0.12231 -0.00067 0.03657 -0.04732 -0.01076 0.11155 D23 -3.09100 0.00003 -0.00217 0.01627 0.01421 -3.07679 D24 3.13858 0.00023 -0.00447 0.02020 0.01575 -3.12885 D25 -0.01730 0.00018 -0.00237 0.01230 0.00994 -0.00736 D26 -0.04500 0.00035 -0.00972 0.02323 0.01350 -0.03150 D27 3.08230 0.00030 -0.00763 0.01533 0.00769 3.08999 D28 -0.16574 0.00051 -0.05031 0.04479 -0.00559 -0.17133 D29 -2.43596 -0.00035 -0.08777 0.03819 -0.04944 -2.48539 D30 1.95368 0.00034 -0.07424 0.04368 -0.03048 1.92320 D31 3.04804 -0.00022 -0.01130 -0.01952 -0.03088 3.01716 D32 0.77783 -0.00107 -0.04876 -0.02612 -0.07473 0.70310 D33 -1.11572 -0.00039 -0.03523 -0.02063 -0.05577 -1.17149 D34 0.13715 -0.00011 0.03847 -0.01866 0.01980 0.15695 D35 -3.02762 0.00010 0.02737 -0.01188 0.01544 -3.01218 D36 2.42850 -0.00078 0.07068 -0.02144 0.04954 2.47803 D37 -0.73628 -0.00057 0.05959 -0.01466 0.04518 -0.69110 D38 -1.98280 0.00014 0.06245 -0.01339 0.04901 -1.93379 D39 1.13561 0.00035 0.05135 -0.00661 0.04465 1.18026 D40 -0.23837 0.00008 -0.11640 -0.03099 -0.14715 -0.38552 D41 2.93268 0.00076 -0.10723 -0.01842 -0.12542 2.80726 D42 -2.56042 -0.00057 -0.14154 -0.03614 -0.17796 -2.73838 D43 0.61062 0.00011 -0.13237 -0.02357 -0.15623 0.45440 D44 1.75061 -0.00089 -0.13102 -0.04142 -0.17238 1.57823 D45 -1.36153 -0.00020 -0.12185 -0.02885 -0.15064 -1.51217 D46 -0.06721 -0.00013 -0.01371 -0.00363 -0.01729 -0.08450 D47 3.12027 0.00000 -0.01270 0.00134 -0.01137 3.10890 D48 3.09857 -0.00035 -0.00214 -0.01071 -0.01277 3.08580 D49 0.00287 -0.00022 -0.00113 -0.00574 -0.00685 -0.00398 D50 0.01727 0.00009 -0.00190 0.00294 0.00102 0.01829 D51 -3.10991 0.00015 -0.00401 0.01088 0.00684 -3.10306 D52 3.11352 -0.00003 -0.00298 -0.00193 -0.00488 3.10863 D53 -0.01366 0.00002 -0.00508 0.00601 0.00094 -0.01272 D54 -0.43859 0.00009 0.00261 0.00458 0.00719 -0.43140 D55 -2.65416 0.00001 0.00532 0.00264 0.00796 -2.64619 D56 1.65803 0.00004 0.00427 0.00348 0.00775 1.66578 D57 2.68873 0.00004 0.00468 -0.00329 0.00140 2.69013 D58 0.47317 -0.00004 0.00740 -0.00523 0.00217 0.47533 D59 -1.49783 -0.00001 0.00635 -0.00439 0.00196 -1.49587 D60 0.91666 -0.00005 0.00005 -0.00652 -0.00651 0.91015 D61 -1.21301 -0.00004 0.00051 -0.00662 -0.00613 -1.21914 D62 3.04273 -0.00005 -0.00011 -0.00673 -0.00686 3.03587 D63 3.11260 -0.00006 -0.00181 -0.00597 -0.00779 3.10480 D64 0.98292 -0.00005 -0.00134 -0.00607 -0.00741 0.97551 D65 -1.04452 -0.00006 -0.00196 -0.00618 -0.00815 -1.05267 D66 -1.14363 0.00005 -0.00221 -0.00482 -0.00704 -1.15067 D67 3.00988 0.00005 -0.00175 -0.00492 -0.00666 3.00322 D68 0.98244 0.00004 -0.00237 -0.00503 -0.00740 0.97504 Item Value Threshold Converged? Maximum Force 0.003074 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.336820 0.001800 NO RMS Displacement 0.047937 0.001200 NO Predicted change in Energy=-2.414712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046516 0.140473 -0.009889 2 6 0 -0.137028 -0.118003 1.477194 3 6 0 1.179260 -0.158424 2.249890 4 6 0 1.128162 -0.394777 3.596966 5 6 0 2.345867 -0.361738 4.415051 6 6 0 3.631125 -0.287266 3.694582 7 6 0 3.654471 -0.068455 2.349236 8 6 0 2.444942 -0.009831 1.597157 9 6 0 2.490101 0.181260 0.118730 10 6 0 1.262283 -0.382276 -0.617782 11 1 0 1.287535 -1.477886 -0.576439 12 1 0 1.323162 -0.106773 -1.674011 13 1 0 3.431239 -0.213398 -0.282171 14 1 0 2.545919 1.275341 -0.041854 15 1 0 4.603212 0.015984 1.827619 16 1 0 4.542657 -0.385878 4.275644 17 7 0 2.360492 -1.480305 5.570088 18 8 0 1.278638 -1.904671 5.899960 19 8 0 3.458285 -1.729304 6.017385 20 1 0 2.276570 0.540334 5.058043 21 1 0 0.164872 -0.566386 4.071820 22 8 0 -1.173241 -0.259380 2.087841 23 1 0 -0.928717 -0.296903 -0.485537 24 1 0 -0.122205 1.230043 -0.154227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512090 0.000000 3 C 2.588140 1.526862 0.000000 4 C 3.830896 2.484099 1.368609 0.000000 5 C 5.055275 3.854242 2.467839 1.467365 0.000000 6 C 5.237471 4.375436 2.848750 2.507172 1.475300 7 C 4.393908 3.890807 2.478837 2.836469 2.462935 8 C 2.968594 2.587019 1.431814 2.425146 2.841510 9 C 2.540203 2.972674 2.524982 3.779527 4.332900 10 C 1.534846 2.533148 2.877594 4.216901 5.148202 11 H 2.172500 2.845360 3.121032 4.314608 5.223105 12 H 2.169436 3.473093 3.926879 5.282441 6.179613 13 H 3.506300 3.979572 3.389065 4.514950 4.823270 14 H 2.830135 3.383359 3.029114 4.247393 4.752268 15 H 5.001190 4.755064 3.454299 3.921134 3.454429 16 H 6.301059 5.459170 3.932919 3.481301 2.201341 17 N 6.289416 4.984502 3.763827 2.567142 1.607954 18 O 6.392570 4.975656 4.047501 2.757934 2.392608 19 O 7.218568 6.011315 4.675001 3.615088 2.382265 20 H 5.589325 4.368220 3.094846 2.080389 1.109944 21 H 4.147852 2.650335 2.124816 1.087594 2.217302 22 O 2.414511 1.211038 2.360236 2.755403 4.220249 23 H 1.093534 2.123932 3.456198 4.572435 5.894308 24 H 1.101693 2.116361 3.066176 4.274917 5.431708 6 7 8 9 10 6 C 0.000000 7 C 1.363223 0.000000 8 C 2.425528 1.425489 0.000000 9 C 3.782614 2.528493 1.491410 0.000000 10 C 4.921069 3.824166 2.538377 1.538688 0.000000 11 H 5.015138 4.018514 2.866932 2.163837 1.096681 12 H 5.846457 4.650053 3.459528 2.158386 1.093265 13 H 3.982458 2.644834 2.132157 1.096457 2.201255 14 H 4.192895 2.958376 2.085239 1.107211 2.174192 15 H 2.126608 1.085967 2.170693 2.722657 4.159376 16 H 1.085471 2.144919 3.422880 4.670607 5.891221 17 N 2.560347 3.747211 4.237170 5.700431 6.379771 18 O 3.607477 4.650151 4.844047 6.264293 6.693199 19 O 2.739482 4.031405 4.849935 6.275490 7.117750 20 H 2.092550 3.099495 3.508384 4.956949 5.839091 21 H 3.497874 3.923331 3.410634 4.646782 4.819811 22 O 5.065997 4.838551 3.659822 4.182300 3.642427 23 H 6.185923 5.393861 3.975123 3.504582 2.196647 24 H 5.585969 4.713461 3.345876 2.828179 2.175147 11 12 13 14 15 11 H 0.000000 12 H 1.756669 0.000000 13 H 2.506190 2.528354 0.000000 14 H 3.074016 2.463597 1.748682 0.000000 15 H 4.359456 4.799501 2.424325 3.051781 0.000000 16 H 5.943989 6.770631 4.694537 5.038591 2.481529 17 N 6.239475 7.445779 6.082803 6.254748 4.612456 18 O 6.490452 7.784565 6.761127 6.857378 5.596934 19 O 6.946502 8.145486 6.479438 6.824565 4.680922 20 H 6.066201 6.829955 5.515365 5.159625 4.015451 21 H 4.868009 5.879409 5.454446 5.097416 5.007440 22 O 3.826038 4.517394 5.178832 4.552265 5.788864 23 H 2.512919 2.553347 4.365495 3.839518 6.004234 24 H 3.081966 2.487149 3.837559 2.670874 5.266045 16 17 18 19 20 16 H 0.000000 17 N 2.763186 0.000000 18 O 3.949551 1.208019 0.000000 19 O 2.452411 1.211290 2.189841 0.000000 20 H 2.570051 2.086197 2.771776 2.732772 0.000000 21 H 4.386242 2.810837 2.524594 3.998021 2.580064 22 O 6.121598 5.109204 4.821922 6.249242 4.621995 23 H 7.253460 6.992133 6.944919 7.974055 6.458026 24 H 6.632940 6.802761 6.960027 7.724406 5.779064 21 22 23 24 21 H 0.000000 22 O 2.412669 0.000000 23 H 4.694471 2.585241 0.000000 24 H 4.600983 2.889624 1.758349 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.234122 -0.735103 0.012313 2 6 0 1.841012 -1.303929 -0.136338 3 6 0 0.694100 -0.300152 -0.227630 4 6 0 -0.578445 -0.786579 -0.358425 5 6 0 -1.717724 0.120600 -0.537953 6 6 0 -1.459629 1.560613 -0.347539 7 6 0 -0.183687 2.017920 -0.201863 8 6 0 0.913724 1.111174 -0.127561 9 6 0 2.298057 1.625337 0.081151 10 6 0 3.242725 0.611140 0.749409 11 1 0 2.942233 0.471945 1.794894 12 1 0 4.254661 1.024575 0.766293 13 1 0 2.266694 2.579911 0.619687 14 1 0 2.681003 1.876735 -0.926851 15 1 0 0.004314 3.081871 -0.092372 16 1 0 -2.312385 2.232179 -0.354889 17 7 0 -3.040571 -0.367213 0.235114 18 8 0 -3.088360 -1.545736 0.496096 19 8 0 -3.866447 0.499731 0.418308 20 1 0 -2.074861 -0.014479 -1.580154 21 1 0 -0.739087 -1.862152 -0.372451 22 8 0 1.586753 -2.485059 -0.219397 23 1 0 3.856275 -1.484404 0.509597 24 1 0 3.644044 -0.613309 -1.002998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3599949 0.4562886 0.3571860 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 863.9920964862 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.17D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001238 0.000127 0.004870 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.105095746 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066360 -0.000163228 -0.000189157 2 6 0.000107211 0.001282136 0.000292220 3 6 0.000058497 -0.000787516 -0.000645674 4 6 -0.000977234 0.000560262 -0.000077147 5 6 0.000645010 -0.001937164 0.002809179 6 6 0.000527636 0.000485280 -0.000310874 7 6 0.001540849 -0.000736024 0.001646897 8 6 -0.001653681 0.000197245 -0.001150797 9 6 0.000131964 -0.000128142 0.000098744 10 6 -0.000014242 -0.000039534 -0.000113725 11 1 0.000008354 0.000065743 -0.000003354 12 1 0.000029275 -0.000002551 0.000054399 13 1 -0.000054314 0.000042002 0.000073686 14 1 0.000014082 0.000079006 0.000072254 15 1 -0.000081825 0.000078513 -0.000066920 16 1 0.000070507 0.000117402 -0.000035387 17 7 0.001987565 0.003523939 -0.003117577 18 8 -0.001998770 -0.000862420 0.000245129 19 8 0.000133944 -0.001006354 0.000552686 20 1 -0.000052334 0.000215938 -0.000458412 21 1 0.000033706 -0.000137666 0.000250082 22 8 -0.000396999 -0.000693525 -0.000020357 23 1 0.000030901 -0.000011487 -0.000031774 24 1 -0.000023741 -0.000141855 0.000125880 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523939 RMS 0.000912019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002816720 RMS 0.000452261 Search for a local minimum. Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -2.52D-04 DEPred=-2.41D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 3.0162D+00 1.2642D+00 Trust test= 1.04D+00 RLast= 4.21D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00125 0.00537 0.00639 0.00773 0.01174 Eigenvalues --- 0.01359 0.01619 0.01811 0.02045 0.02254 Eigenvalues --- 0.02505 0.02795 0.03112 0.03393 0.03766 Eigenvalues --- 0.04305 0.05007 0.05579 0.05882 0.06004 Eigenvalues --- 0.06831 0.07269 0.08130 0.08210 0.09502 Eigenvalues --- 0.09695 0.10793 0.12368 0.15088 0.15956 Eigenvalues --- 0.15996 0.16266 0.19096 0.20395 0.20652 Eigenvalues --- 0.22113 0.22683 0.23297 0.24585 0.24683 Eigenvalues --- 0.25235 0.27155 0.28393 0.28835 0.29194 Eigenvalues --- 0.29775 0.30758 0.30968 0.31647 0.31834 Eigenvalues --- 0.31850 0.31906 0.31962 0.31997 0.32059 Eigenvalues --- 0.33223 0.33286 0.34043 0.41479 0.48035 Eigenvalues --- 0.50604 0.53455 0.56599 0.91724 0.93371 Eigenvalues --- 1.04593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-1.90991467D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29549 -0.42321 0.12772 Iteration 1 RMS(Cart)= 0.01454211 RMS(Int)= 0.00021454 Iteration 2 RMS(Cart)= 0.00023897 RMS(Int)= 0.00003177 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85744 0.00010 -0.00012 0.00072 0.00061 2.85805 R2 2.90044 0.00011 0.00020 0.00064 0.00084 2.90128 R3 2.06648 -0.00001 -0.00028 0.00028 -0.00001 2.06647 R4 2.08190 -0.00016 -0.00014 -0.00031 -0.00045 2.08145 R5 2.88535 0.00016 -0.00077 -0.00292 -0.00368 2.88167 R6 2.28853 0.00041 0.00027 0.00065 0.00091 2.28945 R7 2.58630 0.00020 0.00165 -0.00091 0.00074 2.58704 R8 2.70574 0.00000 -0.00012 -0.00157 -0.00169 2.70405 R9 2.77292 0.00091 -0.00252 0.00709 0.00457 2.77749 R10 2.05526 0.00010 0.00025 0.00024 0.00049 2.05574 R11 2.78791 0.00022 0.00044 0.00152 0.00196 2.78987 R12 3.03859 -0.00282 -0.00391 -0.01289 -0.01680 3.02179 R13 2.09749 -0.00009 0.00011 0.00012 0.00023 2.09772 R14 2.57612 -0.00051 -0.00007 -0.00149 -0.00156 2.57456 R15 2.05124 0.00003 -0.00019 0.00018 -0.00001 2.05124 R16 2.69378 0.00210 0.00048 0.00343 0.00392 2.69770 R17 2.05218 -0.00003 -0.00016 0.00014 -0.00003 2.05215 R18 2.81836 -0.00024 0.00014 -0.00023 -0.00009 2.81826 R19 2.90770 0.00005 0.00018 0.00011 0.00028 2.90798 R20 2.07200 -0.00009 -0.00018 0.00008 -0.00010 2.07190 R21 2.09233 0.00007 -0.00026 0.00008 -0.00018 2.09214 R22 2.07243 -0.00007 -0.00021 0.00006 -0.00016 2.07227 R23 2.06597 -0.00005 -0.00029 0.00025 -0.00004 2.06593 R24 2.28283 0.00216 0.00063 0.00292 0.00355 2.28637 R25 2.28901 0.00053 0.00057 0.00086 0.00142 2.29043 A1 1.96312 0.00004 -0.00102 0.00142 0.00039 1.96351 A2 1.88716 0.00007 -0.00058 0.00065 0.00007 1.88723 A3 1.86899 -0.00014 0.00112 -0.00157 -0.00045 1.86854 A4 1.95998 -0.00008 0.00051 -0.00128 -0.00077 1.95921 A5 1.92147 0.00009 -0.00019 0.00040 0.00021 1.92169 A6 1.85788 0.00001 0.00025 0.00030 0.00056 1.85843 A7 2.03826 -0.00021 -0.00040 0.00116 0.00068 2.03893 A8 2.17374 -0.00006 -0.00005 -0.00086 -0.00102 2.17272 A9 2.07073 0.00028 0.00024 0.00058 0.00071 2.07144 A10 2.06064 0.00016 -0.00018 0.00079 0.00059 2.06124 A11 2.12776 0.00019 0.00014 0.00089 0.00103 2.12879 A12 2.09397 -0.00034 0.00005 -0.00143 -0.00138 2.09259 A13 2.11049 0.00004 -0.00000 0.00142 0.00136 2.11186 A14 2.08295 0.00024 0.00133 0.00097 0.00223 2.08518 A15 2.08880 -0.00027 -0.00067 -0.00220 -0.00295 2.08585 A16 2.03961 0.00052 0.00122 0.00026 0.00165 2.04126 A17 1.97400 -0.00119 -0.00257 -0.00824 -0.01076 1.96324 A18 1.86446 -0.00012 -0.00313 -0.00089 -0.00400 1.86046 A19 1.95842 0.00052 0.00422 0.00298 0.00727 1.96569 A20 1.87158 -0.00028 -0.00076 -0.00118 -0.00200 1.86958 A21 1.72117 0.00057 0.00010 0.00875 0.00876 1.72993 A22 2.10015 -0.00045 -0.00062 -0.00184 -0.00245 2.09769 A23 2.05508 0.00031 0.00045 0.00143 0.00189 2.05697 A24 2.12762 0.00015 0.00017 0.00046 0.00063 2.12825 A25 2.10917 0.00015 0.00005 0.00194 0.00199 2.11116 A26 2.09609 0.00004 -0.00000 -0.00031 -0.00032 2.09577 A27 2.07678 -0.00019 -0.00011 -0.00137 -0.00148 2.07530 A28 2.10048 0.00011 -0.00005 0.00131 0.00127 2.10176 A29 2.08515 -0.00002 0.00045 -0.00031 0.00013 2.08528 A30 2.09738 -0.00009 -0.00043 -0.00100 -0.00143 2.09594 A31 1.98603 -0.00001 0.00007 -0.00073 -0.00068 1.98535 A32 1.92018 -0.00001 -0.00027 -0.00009 -0.00035 1.91983 A33 1.84617 -0.00007 -0.00026 0.00001 -0.00024 1.84593 A34 1.95853 0.00002 0.00037 -0.00055 -0.00018 1.95834 A35 1.90997 0.00006 -0.00004 0.00091 0.00088 1.91085 A36 1.83317 -0.00000 0.00009 0.00062 0.00071 1.83387 A37 1.94564 0.00010 0.00004 0.00040 0.00043 1.94607 A38 1.92299 -0.00003 -0.00011 -0.00028 -0.00039 1.92260 A39 1.92229 -0.00000 -0.00003 0.00014 0.00011 1.92240 A40 1.90654 -0.00006 0.00014 -0.00056 -0.00041 1.90612 A41 1.90257 -0.00003 -0.00008 0.00017 0.00009 1.90265 A42 1.86178 0.00002 0.00005 0.00012 0.00017 1.86195 A43 2.01793 -0.00102 -0.00254 -0.00372 -0.00627 2.01166 A44 2.00039 0.00163 0.00161 0.00833 0.00994 2.01033 A45 2.26347 -0.00058 0.00070 -0.00411 -0.00343 2.26004 D1 0.51967 -0.00015 0.00735 -0.01117 -0.00382 0.51585 D2 -2.65502 0.00022 -0.00579 0.02016 0.01437 -2.64066 D3 2.69396 -0.00017 0.00688 -0.01136 -0.00448 2.68948 D4 -0.48073 0.00020 -0.00626 0.01997 0.01370 -0.46703 D5 -1.59344 -0.00019 0.00745 -0.01148 -0.00402 -1.59747 D6 1.51505 0.00018 -0.00569 0.01985 0.01416 1.52921 D7 -0.94973 0.00009 -0.00278 0.00654 0.00376 -0.94597 D8 1.17003 0.00006 -0.00265 0.00591 0.00326 1.17328 D9 -3.06399 0.00006 -0.00267 0.00596 0.00329 -3.06070 D10 -3.08337 0.00003 -0.00163 0.00558 0.00395 -3.07942 D11 -0.96361 0.00000 -0.00150 0.00495 0.00344 -0.96017 D12 1.08556 0.00000 -0.00153 0.00500 0.00348 1.08904 D13 1.13305 0.00001 -0.00215 0.00574 0.00360 1.13665 D14 -3.03037 -0.00002 -0.00202 0.00511 0.00309 -3.02728 D15 -0.98120 -0.00002 -0.00205 0.00517 0.00312 -0.97808 D16 -3.13806 -0.00007 -0.00855 0.00206 -0.00649 3.13864 D17 -0.03990 0.00004 -0.00814 0.00873 0.00059 -0.03931 D18 0.03460 -0.00041 0.00378 -0.02732 -0.02354 0.01106 D19 3.13276 -0.00030 0.00419 -0.02065 -0.01647 3.11629 D20 -3.07260 -0.00011 -0.01027 -0.00412 -0.01439 -3.08700 D21 0.02224 0.00000 0.00505 0.00076 0.00586 0.02810 D22 0.11155 -0.00023 -0.01067 -0.01071 -0.02138 0.09017 D23 -3.07679 -0.00012 0.00464 -0.00584 -0.00112 -3.07791 D24 -3.12885 0.00004 0.00557 -0.00071 0.00488 -3.12397 D25 -0.00736 0.00004 0.00343 -0.00030 0.00313 -0.00423 D26 -0.03150 0.00017 0.00598 0.00615 0.01213 -0.01937 D27 3.08999 0.00017 0.00383 0.00655 0.01038 3.10037 D28 -0.17133 0.00008 0.00866 0.01169 0.02038 -0.15095 D29 -2.48539 0.00004 0.00338 0.01575 0.01914 -2.46625 D30 1.92320 -0.00003 0.00620 0.00965 0.01582 1.93902 D31 3.01716 -0.00005 -0.00681 0.00672 -0.00002 3.01715 D32 0.70310 -0.00009 -0.01209 0.01078 -0.00126 0.70184 D33 -1.17149 -0.00016 -0.00926 0.00467 -0.00458 -1.17607 D34 0.15695 -0.00001 -0.00203 -0.00882 -0.01085 0.14610 D35 -3.01218 0.00009 -0.00105 -0.00664 -0.00769 -3.01988 D36 2.47803 -0.00074 0.00015 -0.01790 -0.01773 2.46030 D37 -0.69110 -0.00065 0.00114 -0.01573 -0.01458 -0.70568 D38 -1.93379 0.00002 0.00169 -0.00693 -0.00521 -1.93900 D39 1.18026 0.00011 0.00267 -0.00475 -0.00206 1.17820 D40 -0.38552 0.00033 -0.01963 -0.00556 -0.02524 -0.41076 D41 2.80726 -0.00014 -0.01509 -0.01467 -0.02980 2.77746 D42 -2.73838 0.00024 -0.02358 -0.00070 -0.02421 -2.76259 D43 0.45440 -0.00023 -0.01904 -0.00982 -0.02878 0.42562 D44 1.57823 0.00009 -0.02409 -0.00479 -0.02892 1.54931 D45 -1.51217 -0.00038 -0.01955 -0.01390 -0.03349 -1.54566 D46 -0.08450 -0.00001 -0.00230 0.00453 0.00223 -0.08228 D47 3.10890 -0.00003 -0.00076 -0.00134 -0.00211 3.10679 D48 3.08580 -0.00011 -0.00333 0.00225 -0.00107 3.08473 D49 -0.00398 -0.00013 -0.00179 -0.00363 -0.00541 -0.00939 D50 0.01829 -0.00004 0.00069 -0.00301 -0.00233 0.01596 D51 -3.10306 -0.00004 0.00284 -0.00343 -0.00059 -3.10365 D52 3.10863 -0.00001 -0.00083 0.00283 0.00199 3.11062 D53 -0.01272 -0.00001 0.00132 0.00241 0.00374 -0.00898 D54 -0.43140 -0.00002 0.00159 -0.00490 -0.00330 -0.43471 D55 -2.64619 -0.00003 0.00126 -0.00350 -0.00224 -2.64843 D56 1.66578 0.00001 0.00141 -0.00418 -0.00277 1.66301 D57 2.69013 -0.00002 -0.00055 -0.00447 -0.00502 2.68511 D58 0.47533 -0.00003 -0.00087 -0.00307 -0.00395 0.47138 D59 -1.49587 0.00001 -0.00072 -0.00375 -0.00449 -1.50036 D60 0.91015 -0.00004 -0.00193 0.00169 -0.00025 0.90990 D61 -1.21914 -0.00002 -0.00191 0.00216 0.00024 -1.21890 D62 3.03587 0.00000 -0.00201 0.00223 0.00022 3.03609 D63 3.10480 -0.00004 -0.00193 0.00050 -0.00144 3.10336 D64 0.97551 -0.00003 -0.00192 0.00097 -0.00095 0.97456 D65 -1.05267 -0.00000 -0.00201 0.00104 -0.00097 -1.05363 D66 -1.15067 0.00001 -0.00163 0.00151 -0.00012 -1.15079 D67 3.00322 0.00002 -0.00161 0.00198 0.00037 3.00359 D68 0.97504 0.00005 -0.00170 0.00206 0.00035 0.97540 Item Value Threshold Converged? Maximum Force 0.002817 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.097400 0.001800 NO RMS Displacement 0.014545 0.001200 NO Predicted change in Energy=-9.630847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047405 0.133060 -0.007234 2 6 0 -0.135234 -0.119605 1.481338 3 6 0 1.180074 -0.154413 2.252134 4 6 0 1.130757 -0.377753 3.601894 5 6 0 2.353053 -0.356526 4.417862 6 6 0 3.638556 -0.281866 3.695728 7 6 0 3.657255 -0.064921 2.350842 8 6 0 2.444812 -0.005596 1.599581 9 6 0 2.489898 0.184504 0.121073 10 6 0 1.264082 -0.384723 -0.614705 11 1 0 1.293905 -1.480073 -0.571714 12 1 0 1.323756 -0.110392 -1.671283 13 1 0 3.432328 -0.207893 -0.278862 14 1 0 2.542117 1.278586 -0.040049 15 1 0 4.604350 0.021954 1.826669 16 1 0 4.551699 -0.381647 4.274049 17 7 0 2.349876 -1.482287 5.553494 18 8 0 1.255446 -1.873973 5.889129 19 8 0 3.441740 -1.780845 5.986792 20 1 0 2.287932 0.544404 5.063099 21 1 0 0.169382 -0.549245 4.081241 22 8 0 -1.170489 -0.278352 2.090297 23 1 0 -0.927097 -0.311977 -0.480408 24 1 0 -0.129710 1.221359 -0.155672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512415 0.000000 3 C 2.587293 1.524917 0.000000 4 C 3.830770 2.483169 1.369002 0.000000 5 C 5.058000 3.856277 2.471257 1.469783 0.000000 6 C 5.241221 4.378509 2.853830 2.511385 1.476337 7 C 4.395933 3.891272 2.480762 2.836580 2.461412 8 C 2.968539 2.585268 1.430921 2.423736 2.841528 9 C 2.541066 2.972225 2.524267 3.778824 4.332879 10 C 1.535291 2.534121 2.877302 4.218712 5.149115 11 H 2.172544 2.847514 3.121610 4.319807 5.223029 12 H 2.169888 3.473868 3.926294 5.283477 6.180431 13 H 3.506932 3.979145 3.388429 4.515125 4.821426 14 H 2.831772 3.381976 3.027004 4.242540 4.752085 15 H 5.001437 4.754256 3.455112 3.921357 3.453386 16 H 6.304448 5.462164 3.937973 3.486353 2.203488 17 N 6.267216 4.961363 3.745753 2.552448 1.599064 18 O 6.363387 4.943725 4.023718 2.735995 2.381599 19 O 7.194825 5.987785 4.659194 3.605142 2.382323 20 H 5.597435 4.375117 3.101164 2.079555 1.110066 21 H 4.150682 2.652711 2.126740 1.087853 2.217853 22 O 2.414583 1.211522 2.359385 2.755093 4.223627 23 H 1.093531 2.124265 3.454241 4.572119 5.895288 24 H 1.101455 2.116132 3.066889 4.273785 5.437927 6 7 8 9 10 6 C 0.000000 7 C 1.362400 0.000000 8 C 2.428000 1.427562 0.000000 9 C 3.783527 2.529191 1.491361 0.000000 10 C 4.922250 3.824137 2.537897 1.538836 0.000000 11 H 5.014395 4.016144 2.865867 2.163602 1.096598 12 H 5.847437 4.650245 3.459234 2.158563 1.093241 13 H 3.980624 2.643175 2.131821 1.096402 2.201216 14 H 4.194427 2.960558 2.084941 1.107114 2.174903 15 H 2.125664 1.085953 2.171620 2.721468 4.157293 16 H 1.085468 2.144544 3.425371 4.671056 5.891380 17 N 2.559883 3.738334 4.221736 5.684100 6.358480 18 O 3.609020 4.643365 4.827592 6.247533 6.672166 19 O 2.744931 4.026285 4.836631 6.259014 7.090212 20 H 2.092035 3.098816 3.510423 4.959227 5.843715 21 H 3.500754 3.923533 3.410538 4.648238 4.824660 22 O 5.069945 4.839479 3.658634 4.182167 3.640809 23 H 6.187585 5.393820 3.973662 3.504872 2.196495 24 H 5.593996 4.719982 3.348804 2.830901 2.175515 11 12 13 14 15 11 H 0.000000 12 H 1.756693 0.000000 13 H 2.505406 2.528720 0.000000 14 H 3.074232 2.464668 1.749036 0.000000 15 H 4.355155 4.797446 2.420687 3.052305 0.000000 16 H 5.941480 6.770537 4.691714 5.040460 2.480995 17 N 6.215566 7.425121 6.067302 6.240761 4.608104 18 O 6.472954 7.763680 6.749723 6.837347 5.595828 19 O 6.907797 8.119260 6.460084 6.818523 4.680638 20 H 6.069408 6.834493 5.514720 5.161953 4.014128 21 H 4.876576 5.883597 5.456541 5.094691 5.007825 22 O 3.821476 4.516520 5.177240 4.554765 5.788649 23 H 2.511102 2.554439 4.365323 3.841777 6.002585 24 H 3.081802 2.486604 3.840059 2.674940 5.270633 16 17 18 19 20 16 H 0.000000 17 N 2.774241 0.000000 18 O 3.962425 1.209896 0.000000 19 O 2.474521 1.212044 2.190455 0.000000 20 H 2.569982 2.086097 2.756248 2.755225 0.000000 21 H 4.389757 2.791531 2.490561 3.981995 2.578443 22 O 6.125593 5.082929 4.781453 6.221962 4.634130 23 H 7.254442 6.965354 6.911897 7.941598 6.465313 24 H 6.641359 6.786208 6.931043 7.713517 5.791272 21 22 23 24 21 H 0.000000 22 O 2.415057 0.000000 23 H 4.697575 2.582420 0.000000 24 H 4.601731 2.894259 1.758522 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.226828 -0.740392 0.018905 2 6 0 1.832235 -1.304508 -0.136925 3 6 0 0.690016 -0.298832 -0.233474 4 6 0 -0.583045 -0.780928 -0.378614 5 6 0 -1.723363 0.131113 -0.546302 6 6 0 -1.462119 1.571456 -0.354637 7 6 0 -0.185060 2.022307 -0.206354 8 6 0 0.911523 1.111249 -0.132789 9 6 0 2.296209 1.623387 0.078199 10 6 0 3.236463 0.608532 0.752001 11 1 0 2.932088 0.473000 1.796757 12 1 0 4.249341 1.019499 0.771012 13 1 0 2.264861 2.578948 0.614873 14 1 0 2.681879 1.871619 -0.929442 15 1 0 0.007635 3.085510 -0.097905 16 1 0 -2.312314 2.246274 -0.360311 17 7 0 -3.025493 -0.367441 0.236581 18 8 0 -3.068526 -1.555146 0.463192 19 8 0 -3.847213 0.492214 0.470719 20 1 0 -2.083576 0.000161 -1.588100 21 1 0 -0.749736 -1.855816 -0.394541 22 8 0 1.573750 -2.486256 -0.203594 23 1 0 3.842806 -1.490169 0.523102 24 1 0 3.643266 -0.623747 -0.994099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3538034 0.4592032 0.3588728 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 864.5803340575 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.11D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000832 -0.000334 0.000155 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.105190090 A.U. after 13 cycles NFock= 13 Conv=0.86D-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 0.000025718 0.000321875 -0.000020858 2 6 -0.001010239 -0.000828283 -0.000415052 3 6 0.000375152 0.000778201 0.000782078 4 6 0.000031685 -0.000858093 -0.000680443 5 6 -0.000127194 -0.000162297 0.001805425 6 6 -0.000330836 -0.000340539 -0.000214887 7 6 0.001022500 -0.000141881 0.000735944 8 6 -0.000358086 -0.000142308 -0.000997690 9 6 0.000117143 -0.000328137 0.000235425 10 6 -0.000108202 0.000086633 0.000096122 11 1 0.000016662 0.000026818 -0.000008470 12 1 0.000000949 0.000014506 0.000052161 13 1 -0.000036308 0.000099231 0.000007028 14 1 -0.000004787 0.000133054 0.000007066 15 1 -0.000095725 -0.000002686 -0.000138897 16 1 0.000016029 0.000106982 0.000034407 17 7 0.000844418 0.001458464 -0.001312023 18 8 -0.000548361 -0.000725222 0.000657319 19 8 -0.000429983 -0.000012200 -0.000335537 20 1 0.000130346 0.000107241 -0.000189740 21 1 0.000266312 0.000205653 0.000023405 22 8 0.000169811 0.000169852 -0.000104766 23 1 0.000019009 0.000025983 0.000068215 24 1 0.000013987 0.000007155 -0.000086230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805425 RMS 0.000493352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210684 RMS 0.000232101 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= -9.43D-05 DEPred=-9.63D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 3.0162D+00 3.0401D-01 Trust test= 9.80D-01 RLast= 1.01D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00103 0.00552 0.00639 0.00770 0.01284 Eigenvalues --- 0.01336 0.01651 0.01842 0.02058 0.02215 Eigenvalues --- 0.02520 0.02814 0.03201 0.03358 0.03776 Eigenvalues --- 0.04308 0.05007 0.05563 0.05656 0.05984 Eigenvalues --- 0.06951 0.07324 0.08134 0.08213 0.09504 Eigenvalues --- 0.09687 0.10789 0.12367 0.15100 0.15900 Eigenvalues --- 0.15994 0.16734 0.19152 0.20355 0.20612 Eigenvalues --- 0.21631 0.22400 0.23248 0.24625 0.24919 Eigenvalues --- 0.27001 0.27692 0.28387 0.28908 0.29046 Eigenvalues --- 0.29728 0.30728 0.31044 0.31643 0.31834 Eigenvalues --- 0.31849 0.31897 0.31972 0.31998 0.32103 Eigenvalues --- 0.33224 0.33284 0.34135 0.41611 0.47737 Eigenvalues --- 0.50568 0.53111 0.56223 0.91171 0.93457 Eigenvalues --- 1.04684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-6.36969819D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02927 0.23698 -0.26727 0.00103 Iteration 1 RMS(Cart)= 0.01316857 RMS(Int)= 0.00021223 Iteration 2 RMS(Cart)= 0.00023150 RMS(Int)= 0.00002230 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85805 0.00001 -0.00015 0.00013 -0.00002 2.85803 R2 2.90128 -0.00000 0.00026 -0.00010 0.00017 2.90144 R3 2.06647 -0.00006 -0.00018 -0.00010 -0.00028 2.06620 R4 2.08145 0.00002 -0.00004 -0.00006 -0.00010 2.08134 R5 2.88167 0.00087 -0.00067 0.00086 0.00018 2.88186 R6 2.28945 -0.00022 0.00023 -0.00005 0.00017 2.28962 R7 2.58704 -0.00005 0.00030 -0.00055 -0.00025 2.58678 R8 2.70405 0.00029 -0.00050 0.00043 -0.00009 2.70396 R9 2.77749 0.00019 -0.00217 0.00325 0.00110 2.77859 R10 2.05574 -0.00026 0.00017 -0.00061 -0.00044 2.05530 R11 2.78987 -0.00001 -0.00024 0.00065 0.00042 2.79030 R12 3.02179 -0.00121 -0.00348 -0.00593 -0.00941 3.01239 R13 2.09772 -0.00003 0.00102 -0.00060 0.00042 2.09814 R14 2.57456 -0.00012 0.00004 -0.00051 -0.00047 2.57410 R15 2.05124 0.00002 -0.00023 0.00015 -0.00009 2.05115 R16 2.69770 0.00080 0.00013 0.00234 0.00245 2.70015 R17 2.05215 -0.00002 -0.00006 -0.00006 -0.00012 2.05204 R18 2.81826 -0.00029 0.00046 -0.00090 -0.00043 2.81783 R19 2.90798 0.00003 0.00004 0.00014 0.00019 2.90817 R20 2.07190 -0.00007 -0.00005 -0.00020 -0.00025 2.07165 R21 2.09214 0.00013 -0.00029 0.00041 0.00011 2.09226 R22 2.07227 -0.00003 -0.00010 -0.00009 -0.00019 2.07208 R23 2.06593 -0.00005 -0.00013 -0.00009 -0.00023 2.06570 R24 2.28637 0.00091 0.00022 0.00160 0.00183 2.28820 R25 2.29043 -0.00050 0.00068 -0.00052 0.00017 2.29060 A1 1.96351 -0.00001 -0.00100 -0.00015 -0.00118 1.96234 A2 1.88723 -0.00005 -0.00021 -0.00038 -0.00058 1.88665 A3 1.86854 0.00008 0.00079 0.00061 0.00140 1.86994 A4 1.95921 0.00003 0.00041 -0.00035 0.00006 1.95928 A5 1.92169 -0.00004 -0.00030 0.00032 0.00003 1.92171 A6 1.85843 -0.00001 0.00041 -0.00000 0.00040 1.85883 A7 2.03893 -0.00016 -0.00051 -0.00040 -0.00097 2.03796 A8 2.17272 0.00006 0.00011 0.00001 0.00014 2.17285 A9 2.07144 0.00010 0.00029 0.00035 0.00065 2.07210 A10 2.06124 0.00011 -0.00033 0.00070 0.00040 2.06164 A11 2.12879 -0.00007 0.00023 0.00003 0.00023 2.12902 A12 2.09259 -0.00004 0.00008 -0.00082 -0.00073 2.09186 A13 2.11186 0.00017 -0.00032 0.00101 0.00064 2.11249 A14 2.08518 0.00004 0.00121 0.00013 0.00127 2.08645 A15 2.08585 -0.00022 -0.00053 -0.00136 -0.00196 2.08389 A16 2.04126 -0.00012 0.00109 -0.00199 -0.00093 2.04033 A17 1.96324 0.00038 -0.00083 -0.00160 -0.00255 1.96069 A18 1.86046 0.00007 -0.00499 0.00391 -0.00111 1.85935 A19 1.96569 -0.00045 0.00756 -0.00548 0.00207 1.96777 A20 1.86958 0.00002 -0.00276 0.00124 -0.00156 1.86802 A21 1.72993 0.00016 -0.00152 0.00639 0.00486 1.73478 A22 2.09769 0.00023 -0.00113 0.00075 -0.00037 2.09732 A23 2.05697 -0.00012 0.00082 -0.00043 0.00038 2.05735 A24 2.12825 -0.00011 0.00028 -0.00038 -0.00010 2.12815 A25 2.11116 -0.00013 0.00013 0.00017 0.00028 2.11144 A26 2.09577 0.00024 -0.00031 0.00124 0.00094 2.09671 A27 2.07530 -0.00010 0.00012 -0.00117 -0.00104 2.07426 A28 2.10176 -0.00013 -0.00011 -0.00008 -0.00022 2.10154 A29 2.08528 0.00002 0.00042 0.00018 0.00059 2.08587 A30 2.09594 0.00011 -0.00033 -0.00001 -0.00032 2.09563 A31 1.98535 0.00008 -0.00000 0.00056 0.00054 1.98590 A32 1.91983 -0.00002 -0.00027 0.00058 0.00032 1.92015 A33 1.84593 -0.00005 0.00005 -0.00098 -0.00093 1.84500 A34 1.95834 0.00004 -0.00001 0.00066 0.00066 1.95901 A35 1.91085 -0.00006 0.00010 -0.00069 -0.00059 1.91027 A36 1.83387 -0.00001 0.00014 -0.00033 -0.00019 1.83369 A37 1.94607 0.00019 -0.00010 0.00060 0.00049 1.94656 A38 1.92260 -0.00003 -0.00014 0.00002 -0.00012 1.92248 A39 1.92240 -0.00007 -0.00004 -0.00015 -0.00020 1.92220 A40 1.90612 -0.00006 0.00018 -0.00019 -0.00001 1.90611 A41 1.90265 -0.00007 0.00006 -0.00039 -0.00032 1.90233 A42 1.86195 0.00003 0.00005 0.00008 0.00013 1.86208 A43 2.01166 0.00101 -0.00232 0.00303 0.00069 2.01236 A44 2.01033 -0.00052 0.00192 0.00011 0.00202 2.01235 A45 2.26004 -0.00048 0.00016 -0.00284 -0.00270 2.25735 D1 0.51585 0.00012 0.00723 0.00333 0.01055 0.52640 D2 -2.64066 -0.00008 -0.00002 -0.00000 -0.00002 -2.64068 D3 2.68948 0.00011 0.00692 0.00250 0.00941 2.69889 D4 -0.46703 -0.00009 -0.00033 -0.00083 -0.00116 -0.46819 D5 -1.59747 0.00012 0.00768 0.00261 0.01030 -1.58717 D6 1.52921 -0.00008 0.00043 -0.00072 -0.00028 1.52893 D7 -0.94597 -0.00006 -0.00306 0.00011 -0.00294 -0.94891 D8 1.17328 -0.00003 -0.00299 0.00028 -0.00271 1.17058 D9 -3.06070 -0.00005 -0.00304 0.00030 -0.00273 -3.06343 D10 -3.07942 -0.00000 -0.00235 0.00098 -0.00136 -3.08078 D11 -0.96017 0.00003 -0.00228 0.00115 -0.00112 -0.96129 D12 1.08904 0.00001 -0.00232 0.00117 -0.00115 1.08789 D13 1.13665 0.00001 -0.00292 0.00100 -0.00192 1.13473 D14 -3.02728 0.00004 -0.00285 0.00117 -0.00169 -3.02897 D15 -0.97808 0.00002 -0.00290 0.00119 -0.00171 -0.97979 D16 3.13864 -0.00012 -0.00715 -0.00287 -0.01002 3.12862 D17 -0.03931 -0.00023 -0.00752 -0.00560 -0.01313 -0.05244 D18 0.01106 0.00007 -0.00035 0.00026 -0.00008 0.01098 D19 3.11629 -0.00005 -0.00071 -0.00247 -0.00318 3.11311 D20 -3.08700 0.00010 -0.00390 0.00833 0.00443 -3.08257 D21 0.02810 -0.00009 0.00340 -0.00152 0.00192 0.03002 D22 0.09017 0.00022 -0.00355 0.01099 0.00744 0.09762 D23 -3.07791 0.00002 0.00375 0.00113 0.00494 -3.07298 D24 -3.12397 0.00008 0.00434 -0.00067 0.00369 -3.12028 D25 -0.00423 0.00013 0.00274 0.00387 0.00662 0.00240 D26 -0.01937 -0.00004 0.00396 -0.00342 0.00055 -0.01882 D27 3.10037 0.00001 0.00236 0.00112 0.00349 3.10386 D28 -0.15095 -0.00024 -0.00081 -0.01076 -0.01158 -0.16252 D29 -2.46625 0.00015 -0.01246 0.00137 -0.01104 -2.47729 D30 1.93902 -0.00024 -0.00753 -0.00746 -0.01500 1.92401 D31 3.01715 -0.00005 -0.00820 -0.00092 -0.00912 3.00803 D32 0.70184 0.00035 -0.01985 0.01120 -0.00859 0.69326 D33 -1.17607 -0.00005 -0.01493 0.00237 -0.01255 -1.18862 D34 0.14610 0.00010 0.00489 0.00301 0.00789 0.15400 D35 -3.01988 0.00002 0.00384 0.00020 0.00402 -3.01586 D36 2.46030 0.00008 0.01255 -0.00737 0.00526 2.46556 D37 -0.70568 -0.00000 0.01150 -0.01019 0.00138 -0.70430 D38 -1.93900 0.00007 0.01279 -0.00170 0.01109 -1.92791 D39 1.17820 -0.00001 0.01174 -0.00452 0.00721 1.18542 D40 -0.41076 -0.00015 -0.03973 -0.00456 -0.04428 -0.45504 D41 2.77746 -0.00033 -0.03409 -0.01047 -0.04455 2.73291 D42 -2.76259 0.00009 -0.04786 0.00543 -0.04243 -2.80502 D43 0.42562 -0.00009 -0.04222 -0.00048 -0.04270 0.38293 D44 1.54931 0.00014 -0.04653 0.00261 -0.04393 1.50538 D45 -1.54566 -0.00004 -0.04089 -0.00330 -0.04420 -1.58986 D46 -0.08228 0.00006 -0.00452 0.00404 -0.00046 -0.08274 D47 3.10679 -0.00004 -0.00307 -0.00198 -0.00504 3.10175 D48 3.08473 0.00015 -0.00343 0.00697 0.00357 3.08829 D49 -0.00939 0.00004 -0.00198 0.00096 -0.00101 -0.01041 D50 0.01596 -0.00011 0.00021 -0.00429 -0.00409 0.01187 D51 -3.10365 -0.00016 0.00181 -0.00886 -0.00705 -3.11070 D52 3.11062 0.00001 -0.00124 0.00172 0.00049 3.11111 D53 -0.00898 -0.00005 0.00037 -0.00285 -0.00248 -0.01146 D54 -0.43471 0.00007 0.00181 -0.00005 0.00177 -0.43294 D55 -2.64843 -0.00004 0.00205 -0.00186 0.00019 -2.64824 D56 1.66301 0.00000 0.00198 -0.00124 0.00073 1.66375 D57 2.68511 0.00012 0.00022 0.00447 0.00469 2.68980 D58 0.47138 0.00001 0.00045 0.00266 0.00311 0.47450 D59 -1.50036 0.00005 0.00038 0.00328 0.00366 -1.49670 D60 0.90990 -0.00002 -0.00174 -0.00176 -0.00350 0.90640 D61 -1.21890 -0.00006 -0.00163 -0.00204 -0.00367 -1.22257 D62 3.03609 -0.00003 -0.00182 -0.00182 -0.00364 3.03245 D63 3.10336 0.00006 -0.00211 0.00005 -0.00207 3.10130 D64 0.97456 0.00001 -0.00200 -0.00024 -0.00224 0.97233 D65 -1.05363 0.00005 -0.00219 -0.00001 -0.00221 -1.05584 D66 -1.15079 0.00004 -0.00187 -0.00040 -0.00227 -1.15306 D67 3.00359 -0.00001 -0.00176 -0.00069 -0.00244 3.00115 D68 0.97540 0.00002 -0.00195 -0.00046 -0.00242 0.97298 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.087869 0.001800 NO RMS Displacement 0.013170 0.001200 NO Predicted change in Energy=-3.131121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047260 0.134644 -0.006555 2 6 0 -0.135065 -0.133376 1.479317 3 6 0 1.180102 -0.162974 2.250759 4 6 0 1.131713 -0.387902 3.600153 5 6 0 2.353087 -0.356556 4.418224 6 6 0 3.639118 -0.284962 3.696261 7 6 0 3.658037 -0.070535 2.351225 8 6 0 2.444774 -0.011448 1.598801 9 6 0 2.490667 0.184929 0.121369 10 6 0 1.264261 -0.378601 -0.618011 11 1 0 1.293936 -1.474145 -0.583252 12 1 0 1.323692 -0.096247 -1.672364 13 1 0 3.432969 -0.205899 -0.280032 14 1 0 2.543863 1.279852 -0.034026 15 1 0 4.604651 0.018962 1.826752 16 1 0 4.552199 -0.381189 4.275192 17 7 0 2.347497 -1.470732 5.558264 18 8 0 1.250971 -1.827475 5.927790 19 8 0 3.440516 -1.801397 5.964755 20 1 0 2.285262 0.552162 5.052548 21 1 0 0.172127 -0.566225 4.080062 22 8 0 -1.170356 -0.297518 2.086967 23 1 0 -0.926927 -0.305829 -0.483689 24 1 0 -0.128751 1.224239 -0.145215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512402 0.000000 3 C 2.586593 1.525013 0.000000 4 C 3.830322 2.483436 1.368867 0.000000 5 C 5.057827 3.857186 2.472099 1.470367 0.000000 6 C 5.241784 4.379757 2.855016 2.511357 1.476561 7 C 4.396641 3.892531 2.481693 2.835993 2.461136 8 C 2.967953 2.585481 1.430875 2.423067 2.841946 9 C 2.541646 2.973181 2.524464 3.778469 4.333024 10 C 1.535378 2.533187 2.878094 4.220256 5.152640 11 H 2.172461 2.844977 3.124699 4.325172 5.233122 12 H 2.169733 3.473103 3.926317 5.284065 6.182449 13 H 3.507528 3.978874 3.388533 4.514946 4.823117 14 H 2.833050 3.385864 3.026852 4.240616 4.747290 15 H 5.001467 4.754874 3.455491 3.920687 3.453445 16 H 6.305114 5.463403 3.939160 3.486467 2.203897 17 N 6.267321 4.958775 3.743345 2.546538 1.594086 18 O 6.383711 4.957820 4.036848 2.739432 2.378456 19 O 7.181182 5.973795 4.646253 3.594424 2.379459 20 H 5.586547 4.369889 3.095613 2.079387 1.110286 21 H 4.152082 2.654355 2.127199 1.087620 2.216957 22 O 2.414735 1.211614 2.359997 2.756342 4.225269 23 H 1.093384 2.123718 3.455023 4.574112 5.898289 24 H 1.101400 2.117134 3.062376 4.267967 5.429862 6 7 8 9 10 6 C 0.000000 7 C 1.362153 0.000000 8 C 2.429116 1.428860 0.000000 9 C 3.784123 2.529876 1.491132 0.000000 10 C 4.925613 3.826412 2.538241 1.538935 0.000000 11 H 5.022775 4.021225 2.867972 2.163604 1.096496 12 H 5.849696 4.651783 3.458978 2.158325 1.093122 13 H 3.982418 2.644331 2.131749 1.096268 2.201670 14 H 4.190855 2.958775 2.084082 1.107174 2.174601 15 H 2.125956 1.085891 2.172085 2.721177 4.158501 16 H 1.085421 2.144220 3.426517 4.671686 5.895251 17 N 2.557614 3.736732 4.220938 5.685203 6.364945 18 O 3.614183 4.655387 4.843890 6.269062 6.704247 19 O 2.735888 4.012580 4.822549 6.244426 7.077658 20 H 2.091223 3.093447 3.503066 4.949099 5.836438 21 H 3.499491 3.922519 3.410185 4.648775 4.826992 22 O 5.071590 4.840944 3.659140 4.183231 3.640171 23 H 6.190410 5.395738 3.973889 3.505265 2.196507 24 H 5.588511 4.716822 3.345376 2.830650 2.175572 11 12 13 14 15 11 H 0.000000 12 H 1.756603 0.000000 13 H 2.505166 2.529755 0.000000 14 H 3.073836 2.463050 1.748852 0.000000 15 H 4.358706 4.798101 2.421144 3.049456 0.000000 16 H 5.951076 6.773320 4.693981 5.036053 2.481477 17 N 6.231230 7.430973 6.071553 6.235221 4.608483 18 O 6.520763 7.795177 6.776996 6.846189 5.610260 19 O 6.898644 8.106421 6.445388 6.803194 4.668188 20 H 6.070494 6.824184 5.507113 5.144866 4.008694 21 H 4.881524 5.885354 5.456496 5.094983 5.006707 22 O 3.819326 4.515900 5.177034 4.558743 5.789523 23 H 2.511395 2.553852 4.365794 3.842260 6.003497 24 H 3.081750 2.487058 3.840484 2.675504 5.267488 16 17 18 19 20 16 H 0.000000 17 N 2.773822 0.000000 18 O 3.964964 1.210862 0.000000 19 O 2.471326 1.212132 2.190013 0.000000 20 H 2.571853 2.086078 2.738335 2.775963 0.000000 21 H 4.388319 2.781268 2.483697 3.969897 2.581058 22 O 6.127232 5.079530 4.791191 6.209592 4.632271 23 H 7.257648 6.970226 6.940152 7.930556 6.457882 24 H 6.635411 6.776750 6.935270 7.695834 5.770259 21 22 23 24 21 H 0.000000 22 O 2.418035 0.000000 23 H 4.701442 2.582170 0.000000 24 H 4.598832 2.895397 1.758624 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.226238 -0.744606 0.012267 2 6 0 1.829387 -1.308087 -0.124318 3 6 0 0.689235 -0.300430 -0.226023 4 6 0 -0.585182 -0.780041 -0.366138 5 6 0 -1.723659 0.133322 -0.543945 6 6 0 -1.460829 1.573674 -0.352794 7 6 0 -0.183306 2.022724 -0.205324 8 6 0 0.913252 1.109630 -0.131422 9 6 0 2.299337 1.621302 0.069665 10 6 0 3.244052 0.607644 0.739240 11 1 0 2.948954 0.477036 1.787173 12 1 0 4.257503 1.017239 0.747204 13 1 0 2.272238 2.578544 0.603292 14 1 0 2.678154 1.866177 -0.941457 15 1 0 0.012303 3.085832 -0.101896 16 1 0 -2.309685 2.250061 -0.361873 17 7 0 -3.025703 -0.363593 0.229920 18 8 0 -3.092513 -1.558145 0.416382 19 8 0 -3.828844 0.502600 0.501835 20 1 0 -2.073319 0.002559 -1.589591 21 1 0 -0.756271 -1.854098 -0.373010 22 8 0 1.568881 -2.489932 -0.182535 23 1 0 3.846649 -1.492491 0.513512 24 1 0 3.632047 -0.632684 -1.005512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3544035 0.4593422 0.3585430 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 864.6217180269 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-13362/572032/Gau-17123.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000196 -0.000126 0.000883 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.105220083 A.U. after 13 cycles NFock= 13 Conv=0.95D-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 0.000174506 -0.000214034 -0.000018110 2 6 -0.001234389 0.000480549 -0.000189982 3 6 0.000524567 0.000100026 0.000563503 4 6 0.000063813 -0.000437059 -0.000357074 5 6 -0.000314187 -0.000384562 0.001115975 6 6 -0.000121575 -0.000062258 -0.000420956 7 6 0.000364690 0.000008271 0.000343892 8 6 0.000100667 0.000177828 -0.000522964 9 6 -0.000077788 -0.000322185 0.000272346 10 6 -0.000083378 0.000101302 0.000033781 11 1 0.000016530 -0.000033321 -0.000016646 12 1 0.000022385 0.000003660 -0.000032970 13 1 0.000014131 0.000033995 -0.000050312 14 1 0.000022318 0.000136186 0.000029032 15 1 -0.000029690 -0.000128105 -0.000111329 16 1 0.000005692 0.000120356 0.000004604 17 7 0.000033354 0.000741009 -0.000359437 18 8 -0.000035739 -0.000292655 0.000129591 19 8 0.000012461 -0.000066942 -0.000129149 20 1 0.000059952 -0.000011954 -0.000152026 21 1 0.000045065 0.000280001 0.000090458 22 8 0.000470655 -0.000257331 -0.000219727 23 1 -0.000025008 0.000006199 -0.000066610 24 1 -0.000009034 0.000021024 0.000064109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234389 RMS 0.000302452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784477 RMS 0.000134899 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= -3.00D-05 DEPred=-3.13D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 3.0162D+00 3.5152D-01 Trust test= 9.58D-01 RLast= 1.17D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00098 0.00555 0.00639 0.00768 0.01306 Eigenvalues --- 0.01423 0.01651 0.01800 0.02208 0.02288 Eigenvalues --- 0.02559 0.02830 0.03263 0.03319 0.03753 Eigenvalues --- 0.04337 0.05005 0.05406 0.05594 0.05982 Eigenvalues --- 0.06942 0.07231 0.08138 0.08221 0.09501 Eigenvalues --- 0.09685 0.10872 0.12380 0.15095 0.15876 Eigenvalues --- 0.15995 0.17012 0.19170 0.20378 0.20760 Eigenvalues --- 0.21230 0.22363 0.23209 0.24613 0.24880 Eigenvalues --- 0.26859 0.27470 0.28333 0.28457 0.28892 Eigenvalues --- 0.29558 0.30581 0.31189 0.31647 0.31836 Eigenvalues --- 0.31851 0.31890 0.31955 0.32006 0.32132 Eigenvalues --- 0.33221 0.33287 0.34124 0.40425 0.47285 Eigenvalues --- 0.51216 0.53183 0.56219 0.91205 0.93412 Eigenvalues --- 1.05171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-1.84079046D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23065 -0.01268 -0.27932 0.11240 -0.05105 Iteration 1 RMS(Cart)= 0.00530932 RMS(Int)= 0.00003558 Iteration 2 RMS(Cart)= 0.00003634 RMS(Int)= 0.00001069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85803 -0.00002 0.00014 -0.00012 0.00002 2.85804 R2 2.90144 -0.00003 0.00019 -0.00032 -0.00013 2.90132 R3 2.06620 0.00005 0.00001 0.00003 0.00004 2.06623 R4 2.08134 0.00001 -0.00007 0.00008 0.00001 2.08135 R5 2.88186 0.00078 -0.00057 0.00223 0.00165 2.88351 R6 2.28962 -0.00048 0.00018 -0.00062 -0.00045 2.28917 R7 2.58678 0.00008 -0.00050 0.00040 -0.00010 2.58668 R8 2.70396 0.00022 -0.00043 0.00085 0.00042 2.70438 R9 2.77859 0.00009 0.00177 -0.00161 0.00016 2.77875 R10 2.05530 -0.00005 -0.00006 -0.00009 -0.00015 2.05516 R11 2.79030 0.00025 0.00028 0.00072 0.00100 2.79130 R12 3.01239 -0.00052 -0.00491 -0.00011 -0.00502 3.00737 R13 2.09814 -0.00010 0.00032 -0.00049 -0.00017 2.09797 R14 2.57410 -0.00014 -0.00040 -0.00005 -0.00045 2.57365 R15 2.05115 -0.00000 0.00000 -0.00009 -0.00009 2.05106 R16 2.70015 0.00013 0.00123 -0.00019 0.00104 2.70120 R17 2.05204 0.00002 0.00002 -0.00002 -0.00000 2.05204 R18 2.81783 -0.00024 -0.00008 -0.00090 -0.00098 2.81685 R19 2.90817 -0.00001 0.00004 -0.00007 -0.00003 2.90813 R20 2.07165 0.00002 -0.00002 -0.00000 -0.00002 2.07163 R21 2.09226 0.00013 0.00003 0.00040 0.00043 2.09268 R22 2.07208 0.00003 -0.00001 0.00004 0.00002 2.07210 R23 2.06570 0.00003 0.00003 -0.00001 0.00002 2.06572 R24 2.28820 0.00016 0.00097 -0.00017 0.00079 2.28899 R25 2.29060 -0.00001 0.00026 0.00001 0.00027 2.29087 A1 1.96234 0.00008 0.00001 0.00011 0.00012 1.96246 A2 1.88665 0.00004 0.00007 0.00013 0.00020 1.88685 A3 1.86994 -0.00010 -0.00005 -0.00021 -0.00026 1.86968 A4 1.95928 -0.00007 -0.00026 0.00005 -0.00021 1.95906 A5 1.92171 0.00004 0.00006 0.00005 0.00011 1.92182 A6 1.85883 0.00001 0.00020 -0.00015 0.00004 1.85888 A7 2.03796 -0.00012 -0.00003 -0.00044 -0.00047 2.03749 A8 2.17285 0.00016 -0.00014 0.00082 0.00068 2.17353 A9 2.07210 -0.00004 0.00027 -0.00038 -0.00011 2.07198 A10 2.06164 0.00005 0.00022 -0.00018 0.00005 2.06168 A11 2.12902 -0.00013 0.00027 -0.00058 -0.00032 2.12871 A12 2.09186 0.00007 -0.00046 0.00066 0.00018 2.09203 A13 2.11249 0.00004 0.00037 0.00019 0.00055 2.11305 A14 2.08645 0.00006 0.00049 0.00021 0.00072 2.08716 A15 2.08389 -0.00010 -0.00092 -0.00048 -0.00138 2.08250 A16 2.04033 -0.00021 -0.00012 -0.00101 -0.00121 2.03912 A17 1.96069 0.00035 -0.00201 0.00272 0.00067 1.96136 A18 1.85935 0.00001 -0.00092 -0.00029 -0.00121 1.85814 A19 1.96777 -0.00017 0.00195 -0.00146 0.00046 1.96822 A20 1.86802 0.00002 -0.00107 -0.00018 -0.00126 1.86676 A21 1.73478 0.00004 0.00261 0.00032 0.00295 1.73774 A22 2.09732 0.00026 -0.00060 0.00155 0.00095 2.09827 A23 2.05735 -0.00011 0.00048 -0.00077 -0.00028 2.05707 A24 2.12815 -0.00015 0.00010 -0.00080 -0.00070 2.12744 A25 2.11144 -0.00007 0.00049 -0.00078 -0.00029 2.11115 A26 2.09671 0.00013 0.00008 0.00101 0.00110 2.09781 A27 2.07426 -0.00006 -0.00048 -0.00032 -0.00080 2.07346 A28 2.10154 -0.00008 0.00021 -0.00064 -0.00043 2.10110 A29 2.08587 0.00003 0.00007 0.00032 0.00040 2.08627 A30 2.09563 0.00005 -0.00027 0.00029 0.00003 2.09565 A31 1.98590 0.00013 -0.00004 0.00077 0.00073 1.98663 A32 1.92015 -0.00000 0.00005 0.00051 0.00056 1.92071 A33 1.84500 -0.00008 -0.00015 -0.00094 -0.00109 1.84391 A34 1.95901 -0.00005 -0.00004 0.00018 0.00015 1.95915 A35 1.91027 -0.00000 0.00009 -0.00020 -0.00011 1.91015 A36 1.83369 0.00000 0.00010 -0.00051 -0.00041 1.83328 A37 1.94656 0.00009 0.00017 0.00038 0.00055 1.94711 A38 1.92248 -0.00001 -0.00009 0.00008 -0.00001 1.92247 A39 1.92220 -0.00002 -0.00002 0.00001 -0.00001 1.92219 A40 1.90611 -0.00004 -0.00011 -0.00004 -0.00014 1.90597 A41 1.90233 -0.00003 -0.00001 -0.00027 -0.00029 1.90205 A42 1.86208 0.00001 0.00006 -0.00020 -0.00014 1.86194 A43 2.01236 0.00043 -0.00065 0.00175 0.00110 2.01346 A44 2.01235 -0.00026 0.00233 -0.00212 0.00021 2.01256 A45 2.25735 -0.00016 -0.00159 0.00035 -0.00124 2.25611 D1 0.52640 -0.00004 0.00023 0.00278 0.00301 0.52941 D2 -2.64068 0.00012 0.00535 0.00253 0.00788 -2.63280 D3 2.69889 -0.00005 -0.00005 0.00302 0.00296 2.70186 D4 -0.46819 0.00011 0.00507 0.00276 0.00783 -0.46036 D5 -1.58717 -0.00007 0.00018 0.00280 0.00298 -1.58419 D6 1.52893 0.00009 0.00531 0.00254 0.00785 1.53678 D7 -0.94891 0.00004 0.00057 -0.00024 0.00033 -0.94858 D8 1.17058 0.00005 0.00048 0.00003 0.00051 1.17109 D9 -3.06343 0.00004 0.00049 -0.00015 0.00033 -3.06310 D10 -3.08078 -0.00001 0.00067 -0.00053 0.00014 -3.08064 D11 -0.96129 -0.00001 0.00058 -0.00026 0.00032 -0.96097 D12 1.08789 -0.00002 0.00059 -0.00044 0.00014 1.08803 D13 1.13473 -0.00000 0.00055 -0.00040 0.00015 1.13488 D14 -3.02897 -0.00000 0.00046 -0.00013 0.00033 -3.02863 D15 -0.97979 -0.00001 0.00047 -0.00031 0.00015 -0.97964 D16 3.12862 0.00003 -0.00179 -0.00073 -0.00252 3.12610 D17 -0.05244 -0.00003 -0.00125 -0.00386 -0.00510 -0.05754 D18 0.01098 -0.00012 -0.00659 -0.00051 -0.00711 0.00388 D19 3.11311 -0.00018 -0.00606 -0.00363 -0.00969 3.10342 D20 -3.08257 0.00002 0.00126 -0.00234 -0.00108 -3.08365 D21 0.03002 -0.00012 0.00039 -0.00571 -0.00533 0.02469 D22 0.09762 0.00008 0.00071 0.00075 0.00146 0.09907 D23 -3.07298 -0.00006 -0.00016 -0.00262 -0.00279 -3.07577 D24 -3.12028 0.00005 0.00058 0.00319 0.00377 -3.11651 D25 0.00240 0.00004 0.00141 0.00199 0.00339 0.00579 D26 -0.01882 -0.00001 0.00115 -0.00001 0.00114 -0.01768 D27 3.10386 -0.00002 0.00197 -0.00121 0.00076 3.10462 D28 -0.16252 -0.00003 -0.00200 -0.00048 -0.00249 -0.16502 D29 -2.47729 0.00008 -0.00253 -0.00014 -0.00266 -2.47996 D30 1.92401 -0.00013 -0.00422 -0.00156 -0.00578 1.91824 D31 3.00803 0.00010 -0.00114 0.00287 0.00171 3.00974 D32 0.69326 0.00022 -0.00166 0.00321 0.00154 0.69480 D33 -1.18862 0.00000 -0.00336 0.00179 -0.00157 -1.19019 D34 0.15400 -0.00003 0.00139 -0.00021 0.00118 0.15518 D35 -3.01586 -0.00007 0.00054 -0.00092 -0.00037 -3.01624 D36 2.46556 0.00010 0.00010 0.00134 0.00145 2.46701 D37 -0.70430 0.00005 -0.00075 0.00063 -0.00011 -0.70440 D38 -1.92791 0.00008 0.00353 0.00094 0.00445 -1.92346 D39 1.18542 0.00003 0.00268 0.00023 0.00290 1.18832 D40 -0.45504 -0.00001 -0.01622 0.00000 -0.01619 -0.47123 D41 2.73291 -0.00020 -0.01786 0.00020 -0.01764 2.71527 D42 -2.80502 0.00012 -0.01574 0.00022 -0.01554 -2.82056 D43 0.38293 -0.00006 -0.01738 0.00041 -0.01698 0.36595 D44 1.50538 0.00014 -0.01659 0.00078 -0.01581 1.48957 D45 -1.58986 -0.00004 -0.01823 0.00098 -0.01726 -1.60712 D46 -0.08274 0.00007 0.00032 0.00087 0.00119 -0.08155 D47 3.10175 0.00006 -0.00197 0.00299 0.00102 3.10277 D48 3.08829 0.00012 0.00120 0.00160 0.00280 3.09109 D49 -0.01041 0.00010 -0.00109 0.00372 0.00263 -0.00777 D50 0.01187 -0.00007 -0.00167 -0.00083 -0.00249 0.00937 D51 -3.11070 -0.00006 -0.00250 0.00038 -0.00212 -3.11282 D52 3.11111 -0.00005 0.00060 -0.00289 -0.00229 3.10882 D53 -0.01146 -0.00004 -0.00023 -0.00168 -0.00191 -0.01337 D54 -0.43294 0.00002 -0.00054 0.00079 0.00025 -0.43269 D55 -2.64824 -0.00001 -0.00050 -0.00049 -0.00098 -2.64923 D56 1.66375 0.00003 -0.00056 0.00036 -0.00020 1.66354 D57 2.68980 0.00001 0.00029 -0.00042 -0.00013 2.68967 D58 0.47450 -0.00002 0.00033 -0.00169 -0.00136 0.47313 D59 -1.49670 0.00002 0.00027 -0.00085 -0.00058 -1.49728 D60 0.90640 -0.00002 -0.00046 -0.00156 -0.00202 0.90438 D61 -1.22257 -0.00004 -0.00038 -0.00190 -0.00227 -1.22484 D62 3.03245 -0.00001 -0.00038 -0.00149 -0.00187 3.03058 D63 3.10130 0.00004 -0.00046 -0.00008 -0.00054 3.10076 D64 0.97233 0.00002 -0.00038 -0.00041 -0.00079 0.97154 D65 -1.05584 0.00005 -0.00038 -0.00000 -0.00038 -1.05623 D66 -1.15306 0.00001 -0.00030 -0.00073 -0.00103 -1.15409 D67 3.00115 -0.00001 -0.00022 -0.00106 -0.00128 2.99987 D68 0.97298 0.00002 -0.00022 -0.00065 -0.00087 0.97211 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.030859 0.001800 NO RMS Displacement 0.005309 0.001200 NO Predicted change in Energy=-9.141619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047356 0.134753 -0.006615 2 6 0 -0.135579 -0.137276 1.478512 3 6 0 1.180083 -0.163973 2.250946 4 6 0 1.131723 -0.389372 3.600209 5 6 0 2.352521 -0.356830 4.419242 6 6 0 3.638723 -0.286630 3.696362 7 6 0 3.658443 -0.073259 2.351409 8 6 0 2.444820 -0.012301 1.598667 9 6 0 2.490936 0.185529 0.121960 10 6 0 1.264610 -0.375971 -0.619060 11 1 0 1.294735 -1.471618 -0.587733 12 1 0 1.324307 -0.090422 -1.672547 13 1 0 3.433340 -0.204260 -0.280183 14 1 0 2.544452 1.280990 -0.031124 15 1 0 4.604795 0.014252 1.826129 16 1 0 4.551833 -0.381637 4.275360 17 7 0 2.346719 -1.466731 5.559743 18 8 0 1.250494 -1.811145 5.942981 19 8 0 3.440343 -1.810390 5.954074 20 1 0 2.284772 0.555036 5.048884 21 1 0 0.172297 -0.565225 4.081170 22 8 0 -1.169922 -0.311468 2.084504 23 1 0 -0.926485 -0.304970 -0.485473 24 1 0 -0.129523 1.224697 -0.142121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512410 0.000000 3 C 2.586972 1.525888 0.000000 4 C 3.830680 2.484191 1.368814 0.000000 5 C 5.058583 3.858333 2.472511 1.470449 0.000000 6 C 5.241830 4.380243 2.854678 2.510947 1.477092 7 C 4.397327 3.893668 2.482054 2.836149 2.462068 8 C 2.968079 2.586217 1.431095 2.423340 2.843037 9 C 2.542053 2.973722 2.524494 3.778384 4.333583 10 C 1.535312 2.533242 2.879067 4.221382 5.154455 11 H 2.172403 2.845284 3.127488 4.328590 5.237505 12 H 2.169676 3.473131 3.926832 5.284734 6.183695 13 H 3.507850 3.979282 3.389013 4.515434 4.824525 14 H 2.834065 3.387189 3.026098 4.239397 4.746056 15 H 5.001597 4.755517 3.455559 3.920778 3.454659 16 H 6.305117 5.463873 3.938824 3.486122 2.204154 17 N 6.267430 4.958397 3.742507 2.544935 1.591432 18 O 6.392857 4.965332 4.043421 2.743014 2.377241 19 O 7.174778 5.968014 4.640326 3.590224 2.377374 20 H 5.583326 4.368633 3.092858 2.078483 1.110198 21 H 4.153096 2.655515 2.127523 1.087541 2.216099 22 O 2.414963 1.211377 2.360505 2.756991 4.226188 23 H 1.093403 2.123885 3.456226 4.575602 5.900067 24 H 1.101404 2.116946 3.061085 4.266262 5.428425 6 7 8 9 10 6 C 0.000000 7 C 1.361916 0.000000 8 C 2.429195 1.429411 0.000000 9 C 3.783742 2.529919 1.490613 0.000000 10 C 4.926182 3.826978 2.538398 1.538918 0.000000 11 H 5.025132 4.022571 2.869259 2.163492 1.096508 12 H 5.849804 4.651957 3.458683 2.158107 1.093132 13 H 3.982697 2.644448 2.131688 1.096257 2.201753 14 H 4.189155 2.958282 2.082966 1.107399 2.174669 15 H 2.126404 1.085890 2.172081 2.720649 4.157891 16 H 1.085373 2.143556 3.426456 4.671157 5.895865 17 N 2.556189 3.735745 4.220795 5.685090 6.366972 18 O 3.615948 4.660242 4.851321 6.277713 6.717165 19 O 2.731019 4.005545 4.815990 6.236876 7.070889 20 H 2.090670 3.091617 3.500212 4.945060 5.833789 21 H 3.498829 3.922667 3.410705 4.649201 4.829196 22 O 5.071664 4.841601 3.659495 4.183356 3.638731 23 H 6.191059 5.396587 3.974291 3.505471 2.196311 24 H 5.587284 4.717104 3.344810 2.831327 2.175596 11 12 13 14 15 11 H 0.000000 12 H 1.756530 0.000000 13 H 2.504879 2.529755 0.000000 14 H 3.073834 2.462476 1.748748 0.000000 15 H 4.357871 4.797217 2.420042 3.049431 0.000000 16 H 5.953690 6.773428 4.694194 5.033857 2.481585 17 N 6.236839 7.432736 6.072834 6.232726 4.607829 18 O 6.539683 7.807855 6.787831 6.850223 5.615324 19 O 6.893014 8.099460 6.437830 6.795723 4.661029 20 H 6.071158 6.820318 5.504061 5.138183 4.007630 21 H 4.886725 5.887090 5.457664 5.093780 5.006799 22 O 3.815932 4.515027 5.176221 4.561620 5.789664 23 H 2.511045 2.553672 4.365818 3.843059 6.003371 24 H 3.081752 2.487039 3.841220 2.676869 5.268107 16 17 18 19 20 16 H 0.000000 17 N 2.773012 0.000000 18 O 3.965261 1.211281 0.000000 19 O 2.468771 1.212276 2.189877 0.000000 20 H 2.572015 2.086230 2.732756 2.783875 0.000000 21 H 4.387682 2.779748 2.486195 3.967157 2.579536 22 O 6.127256 5.077272 4.795341 6.202813 4.633929 23 H 7.258332 6.971957 6.952180 7.924850 6.456074 24 H 6.633969 6.773981 6.938966 7.688907 5.764009 21 22 23 24 21 H 0.000000 22 O 2.419220 0.000000 23 H 4.704177 2.581488 0.000000 24 H 4.596859 2.898291 1.758670 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.226269 -0.746253 0.009667 2 6 0 1.828902 -1.309689 -0.121821 3 6 0 0.688854 -0.300847 -0.226047 4 6 0 -0.585925 -0.779766 -0.364712 5 6 0 -1.724421 0.133530 -0.543426 6 6 0 -1.460185 1.574027 -0.351208 7 6 0 -0.182888 2.022977 -0.203654 8 6 0 0.914041 1.109287 -0.131992 9 6 0 2.300147 1.620412 0.066475 10 6 0 3.246677 0.607220 0.734151 11 1 0 2.955180 0.478473 1.783334 12 1 0 4.260223 1.016666 0.738054 13 1 0 2.274831 2.578257 0.599084 14 1 0 2.676334 1.864509 -0.946063 15 1 0 0.013759 3.085724 -0.098505 16 1 0 -2.308452 2.251065 -0.361083 17 7 0 -3.025602 -0.362219 0.227170 18 8 0 -3.102801 -1.558831 0.398517 19 8 0 -3.820108 0.506945 0.515142 20 1 0 -2.069847 0.004603 -1.590612 21 1 0 -0.758074 -1.853557 -0.373854 22 8 0 1.566582 -2.491365 -0.169407 23 1 0 3.848169 -1.493243 0.510443 24 1 0 3.628874 -0.636343 -1.009607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3544206 0.4594044 0.3584475 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 864.6225625603 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-13362/572032/Gau-17123.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000097 -0.000059 0.000355 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.105230930 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048533 -0.000006749 0.000037678 2 6 -0.000681387 -0.000005098 -0.000192258 3 6 0.000384982 0.000110861 0.000278262 4 6 -0.000112264 -0.000140288 -0.000192138 5 6 -0.000049300 -0.000124274 0.000473943 6 6 0.000040909 -0.000008621 -0.000232624 7 6 -0.000085913 0.000029165 0.000034845 8 6 0.000182908 -0.000080813 -0.000055715 9 6 -0.000092220 -0.000038373 0.000122695 10 6 -0.000007432 0.000034762 0.000026656 11 1 0.000005378 -0.000024814 0.000000229 12 1 -0.000000372 0.000005427 -0.000026888 13 1 0.000014008 0.000003051 -0.000031191 14 1 0.000007521 0.000049949 -0.000013515 15 1 0.000014589 -0.000066030 -0.000001450 16 1 0.000009961 0.000032029 0.000007565 17 7 -0.000217251 0.000244297 0.000019117 18 8 0.000179667 0.000006414 -0.000162067 19 8 0.000114986 -0.000076947 0.000020264 20 1 0.000032573 0.000001108 -0.000024314 21 1 -0.000055543 0.000075557 0.000017253 22 8 0.000253578 -0.000058724 -0.000089172 23 1 -0.000010118 0.000002203 -0.000024742 24 1 0.000022206 0.000035907 0.000007567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681387 RMS 0.000143158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449947 RMS 0.000065797 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= -1.08D-05 DEPred=-9.14D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 3.0162D+00 1.4420D-01 Trust test= 1.19D+00 RLast= 4.81D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00130 0.00564 0.00639 0.00737 0.01212 Eigenvalues --- 0.01407 0.01595 0.01660 0.02113 0.02226 Eigenvalues --- 0.02572 0.02781 0.03230 0.03324 0.03745 Eigenvalues --- 0.04347 0.05005 0.05360 0.05587 0.05981 Eigenvalues --- 0.06933 0.07133 0.08143 0.08227 0.09509 Eigenvalues --- 0.09708 0.10857 0.12385 0.15150 0.15900 Eigenvalues --- 0.15993 0.16881 0.19163 0.20021 0.20430 Eigenvalues --- 0.20949 0.22412 0.23375 0.24535 0.24689 Eigenvalues --- 0.26489 0.27808 0.28041 0.28414 0.28914 Eigenvalues --- 0.29515 0.30507 0.31307 0.31652 0.31834 Eigenvalues --- 0.31851 0.31877 0.31939 0.32011 0.32097 Eigenvalues --- 0.33222 0.33286 0.34248 0.38962 0.46973 Eigenvalues --- 0.51117 0.53324 0.56264 0.91608 0.94852 Eigenvalues --- 1.04687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-6.97259206D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13160 0.11472 -0.27705 -0.08872 0.12843 RFO-DIIS coefs: -0.00899 Iteration 1 RMS(Cart)= 0.00281186 RMS(Int)= 0.00001194 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000974 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85804 -0.00003 0.00005 -0.00016 -0.00011 2.85794 R2 2.90132 -0.00001 -0.00010 -0.00005 -0.00015 2.90116 R3 2.06623 0.00002 0.00002 0.00002 0.00004 2.06628 R4 2.08135 0.00003 0.00001 0.00008 0.00009 2.08145 R5 2.88351 0.00045 0.00064 0.00074 0.00138 2.88489 R6 2.28917 -0.00025 -0.00014 -0.00021 -0.00035 2.28882 R7 2.58668 0.00000 -0.00031 0.00001 -0.00030 2.58638 R8 2.70438 0.00004 0.00026 0.00003 0.00030 2.70468 R9 2.77875 0.00021 0.00118 -0.00034 0.00083 2.77958 R10 2.05516 0.00004 -0.00022 0.00029 0.00008 2.05523 R11 2.79130 0.00014 0.00026 0.00061 0.00086 2.79216 R12 3.00737 -0.00021 -0.00108 -0.00120 -0.00228 3.00510 R13 2.09797 -0.00001 -0.00031 0.00007 -0.00024 2.09773 R14 2.57365 -0.00008 -0.00015 -0.00017 -0.00032 2.57333 R15 2.05106 0.00001 0.00007 -0.00007 -0.00000 2.05105 R16 2.70120 -0.00010 0.00058 -0.00036 0.00023 2.70143 R17 2.05204 0.00001 0.00001 0.00001 0.00001 2.05205 R18 2.81685 -0.00005 -0.00042 -0.00007 -0.00049 2.81636 R19 2.90813 -0.00001 0.00001 -0.00005 -0.00004 2.90809 R20 2.07163 0.00002 -0.00003 0.00007 0.00004 2.07167 R21 2.09268 0.00005 0.00021 0.00007 0.00029 2.09297 R22 2.07210 0.00002 0.00001 0.00005 0.00006 2.07216 R23 2.06572 0.00003 0.00002 0.00005 0.00007 2.06579 R24 2.28899 -0.00022 0.00036 -0.00026 0.00010 2.28909 R25 2.29087 0.00013 -0.00024 0.00047 0.00022 2.29109 A1 1.96246 0.00001 0.00016 -0.00033 -0.00016 1.96230 A2 1.88685 0.00001 0.00000 0.00016 0.00016 1.88701 A3 1.86968 -0.00001 -0.00005 0.00005 -0.00000 1.86968 A4 1.95906 -0.00002 -0.00019 0.00009 -0.00009 1.95897 A5 1.92182 0.00000 0.00014 -0.00014 0.00000 1.92183 A6 1.85888 0.00001 -0.00008 0.00019 0.00011 1.85899 A7 2.03749 -0.00005 -0.00009 -0.00033 -0.00041 2.03708 A8 2.17353 0.00010 0.00010 0.00046 0.00056 2.17409 A9 2.07198 -0.00004 0.00001 -0.00015 -0.00015 2.07184 A10 2.06168 -0.00001 0.00023 -0.00030 -0.00008 2.06160 A11 2.12871 -0.00003 -0.00010 -0.00009 -0.00018 2.12853 A12 2.09203 0.00005 -0.00016 0.00037 0.00020 2.09224 A13 2.11305 -0.00004 0.00032 -0.00018 0.00014 2.11319 A14 2.08716 0.00000 -0.00018 0.00020 0.00004 2.08721 A15 2.08250 0.00003 -0.00036 0.00003 -0.00030 2.08220 A16 2.03912 -0.00010 -0.00091 -0.00004 -0.00096 2.03816 A17 1.96136 0.00009 0.00015 0.00014 0.00034 1.96170 A18 1.85814 0.00002 0.00172 -0.00160 0.00013 1.85827 A19 1.96822 -0.00001 -0.00268 0.00204 -0.00065 1.96757 A20 1.86676 0.00002 0.00057 -0.00054 0.00006 1.86682 A21 1.73774 -0.00001 0.00197 -0.00043 0.00155 1.73929 A22 2.09827 0.00006 0.00054 0.00008 0.00061 2.09889 A23 2.05707 -0.00003 -0.00032 0.00006 -0.00026 2.05681 A24 2.12744 -0.00004 -0.00025 -0.00013 -0.00038 2.12707 A25 2.11115 0.00002 -0.00006 -0.00006 -0.00011 2.11104 A26 2.09781 -0.00003 0.00050 -0.00019 0.00031 2.09811 A27 2.07346 0.00000 -0.00037 0.00019 -0.00018 2.07328 A28 2.10110 0.00000 -0.00009 -0.00008 -0.00017 2.10094 A29 2.08627 -0.00003 0.00001 0.00001 0.00002 2.08629 A30 2.09565 0.00003 0.00011 0.00006 0.00016 2.09582 A31 1.98663 0.00008 0.00024 0.00033 0.00057 1.98720 A32 1.92071 -0.00002 0.00028 0.00008 0.00036 1.92107 A33 1.84391 -0.00002 -0.00037 -0.00010 -0.00047 1.84344 A34 1.95915 -0.00003 0.00016 -0.00018 -0.00001 1.95914 A35 1.91015 -0.00003 -0.00021 -0.00004 -0.00025 1.90990 A36 1.83328 0.00001 -0.00017 -0.00014 -0.00031 1.83297 A37 1.94711 0.00004 0.00022 -0.00006 0.00016 1.94727 A38 1.92247 -0.00000 0.00004 -0.00000 0.00003 1.92251 A39 1.92219 -0.00002 -0.00003 0.00000 -0.00003 1.92216 A40 1.90597 -0.00001 -0.00009 0.00007 -0.00002 1.90595 A41 1.90205 -0.00001 -0.00013 0.00001 -0.00013 1.90192 A42 1.86194 0.00001 -0.00001 -0.00002 -0.00003 1.86191 A43 2.01346 -0.00006 0.00148 -0.00130 0.00018 2.01364 A44 2.01256 0.00004 -0.00050 0.00071 0.00021 2.01277 A45 2.25611 0.00002 -0.00087 0.00061 -0.00025 2.25585 D1 0.52941 0.00002 -0.00013 0.00322 0.00309 0.53251 D2 -2.63280 0.00003 0.00115 0.00228 0.00343 -2.62937 D3 2.70186 0.00001 -0.00025 0.00323 0.00298 2.70484 D4 -0.46036 0.00001 0.00102 0.00230 0.00332 -0.45704 D5 -1.58419 0.00002 -0.00037 0.00356 0.00319 -1.58100 D6 1.53678 0.00002 0.00091 0.00262 0.00352 1.54030 D7 -0.94858 0.00000 0.00058 -0.00118 -0.00061 -0.94919 D8 1.17109 0.00001 0.00063 -0.00114 -0.00050 1.17058 D9 -3.06310 0.00000 0.00062 -0.00116 -0.00054 -3.06364 D10 -3.08064 -0.00001 0.00059 -0.00122 -0.00063 -3.08127 D11 -0.96097 -0.00000 0.00065 -0.00118 -0.00053 -0.96149 D12 1.08803 -0.00001 0.00064 -0.00120 -0.00056 1.08747 D13 1.13488 -0.00000 0.00071 -0.00143 -0.00072 1.13416 D14 -3.02863 0.00000 0.00077 -0.00138 -0.00061 -3.02924 D15 -0.97964 -0.00000 0.00076 -0.00140 -0.00064 -0.98028 D16 3.12610 -0.00004 0.00058 -0.00329 -0.00272 3.12338 D17 -0.05754 -0.00006 -0.00056 -0.00372 -0.00427 -0.06182 D18 0.00388 -0.00005 -0.00061 -0.00242 -0.00304 0.00084 D19 3.10342 -0.00006 -0.00175 -0.00285 -0.00460 3.09882 D20 -3.08365 0.00001 0.00338 -0.00250 0.00089 -3.08277 D21 0.02469 -0.00004 -0.00196 -0.00103 -0.00302 0.02167 D22 0.09907 0.00003 0.00449 -0.00208 0.00242 0.10149 D23 -3.07577 -0.00002 -0.00085 -0.00060 -0.00148 -3.07725 D24 -3.11651 0.00002 -0.00069 0.00219 0.00149 -3.11503 D25 0.00579 0.00004 0.00076 0.00184 0.00259 0.00838 D26 -0.01768 0.00000 -0.00184 0.00173 -0.00011 -0.01779 D27 3.10462 0.00002 -0.00039 0.00139 0.00100 3.10562 D28 -0.16502 -0.00002 -0.00386 0.00113 -0.00273 -0.16774 D29 -2.47996 0.00000 0.00098 -0.00207 -0.00112 -2.48107 D30 1.91824 -0.00005 -0.00237 -0.00079 -0.00315 1.91508 D31 3.00974 0.00003 0.00150 -0.00034 0.00116 3.01090 D32 0.69480 0.00005 0.00635 -0.00354 0.00277 0.69757 D33 -1.19019 0.00001 0.00300 -0.00226 0.00073 -1.18946 D34 0.15518 -0.00000 0.00062 0.00026 0.00088 0.15606 D35 -3.01624 -0.00001 -0.00027 0.00037 0.00010 -3.01614 D36 2.46701 0.00002 -0.00287 0.00262 -0.00029 2.46672 D37 -0.70440 0.00001 -0.00376 0.00272 -0.00107 -0.70548 D38 -1.92346 0.00002 -0.00148 0.00276 0.00128 -1.92218 D39 1.18832 0.00001 -0.00237 0.00286 0.00049 1.18881 D40 -0.47123 0.00003 0.00363 0.00389 0.00752 -0.46370 D41 2.71527 -0.00007 0.00105 0.00348 0.00454 2.71981 D42 -2.82056 0.00010 0.00746 0.00179 0.00924 -2.81131 D43 0.36595 -0.00000 0.00488 0.00138 0.00626 0.37220 D44 1.48957 0.00008 0.00669 0.00190 0.00859 1.49816 D45 -1.60712 -0.00002 0.00411 0.00149 0.00561 -1.60151 D46 -0.08155 0.00002 0.00184 -0.00058 0.00125 -0.08030 D47 3.10277 0.00002 0.00013 0.00072 0.00085 3.10362 D48 3.09109 0.00004 0.00277 -0.00070 0.00207 3.09316 D49 -0.00777 0.00003 0.00106 0.00061 0.00167 -0.00611 D50 0.00937 -0.00003 -0.00141 -0.00038 -0.00179 0.00759 D51 -3.11282 -0.00005 -0.00287 -0.00003 -0.00290 -3.11572 D52 3.10882 -0.00003 0.00030 -0.00168 -0.00138 3.10744 D53 -0.01337 -0.00004 -0.00116 -0.00133 -0.00249 -0.01586 D54 -0.43269 0.00000 -0.00025 0.00032 0.00007 -0.43262 D55 -2.64923 -0.00001 -0.00089 0.00023 -0.00066 -2.64989 D56 1.66354 0.00000 -0.00062 0.00040 -0.00023 1.66332 D57 2.68967 0.00002 0.00119 -0.00003 0.00117 2.69084 D58 0.47313 0.00001 0.00056 -0.00012 0.00044 0.47357 D59 -1.49728 0.00002 0.00082 0.00005 0.00087 -1.49641 D60 0.90438 0.00001 -0.00034 -0.00061 -0.00095 0.90343 D61 -1.22484 -0.00000 -0.00047 -0.00062 -0.00109 -1.22593 D62 3.03058 0.00000 -0.00033 -0.00064 -0.00097 3.02961 D63 3.10076 0.00003 0.00037 -0.00037 0.00000 3.10076 D64 0.97154 0.00001 0.00024 -0.00037 -0.00013 0.97141 D65 -1.05623 0.00002 0.00038 -0.00040 -0.00002 -1.05624 D66 -1.15409 -0.00000 0.00012 -0.00066 -0.00055 -1.15464 D67 2.99987 -0.00002 -0.00001 -0.00067 -0.00068 2.99919 D68 0.97211 -0.00001 0.00013 -0.00069 -0.00056 0.97154 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.015181 0.001800 NO RMS Displacement 0.002812 0.001200 NO Predicted change in Energy=-3.281231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047507 0.136060 -0.006305 2 6 0 -0.136061 -0.139605 1.478074 3 6 0 1.180127 -0.165254 2.251093 4 6 0 1.131620 -0.390613 3.600194 5 6 0 2.352295 -0.356047 4.420117 6 6 0 3.638619 -0.287377 3.696374 7 6 0 3.658687 -0.076200 2.351250 8 6 0 2.444976 -0.014460 1.598479 9 6 0 2.490885 0.184606 0.122193 10 6 0 1.264001 -0.374430 -0.619719 11 1 0 1.293303 -1.470193 -0.590613 12 1 0 1.323901 -0.086814 -1.672668 13 1 0 3.432916 -0.205215 -0.280854 14 1 0 2.545397 1.280373 -0.029434 15 1 0 4.605021 0.009333 1.825602 16 1 0 4.551799 -0.381034 4.275478 17 7 0 2.347452 -1.463831 5.561001 18 8 0 1.251445 -1.815198 5.938678 19 8 0 3.441206 -1.802357 5.959748 20 1 0 2.284433 0.557370 5.047272 21 1 0 0.171916 -0.564394 4.081448 22 8 0 -1.169875 -0.317747 2.083449 23 1 0 -0.926937 -0.301671 -0.486488 24 1 0 -0.128532 1.226477 -0.139073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512354 0.000000 3 C 2.587223 1.526620 0.000000 4 C 3.830740 2.484635 1.368654 0.000000 5 C 5.059094 3.859323 2.472861 1.470889 0.000000 6 C 5.241819 4.380742 2.854459 2.510967 1.477549 7 C 4.397613 3.894428 2.482180 2.836333 2.462760 8 C 2.968242 2.586873 1.431254 2.423481 2.843750 9 C 2.542106 2.973949 2.524422 3.778224 4.334013 10 C 1.535230 2.532993 2.879645 4.222021 5.156032 11 H 2.172381 2.844822 3.129053 4.330647 5.241202 12 H 2.169608 3.472961 3.927178 5.285106 6.184829 13 H 3.507876 3.979413 3.389308 4.515847 4.825932 14 H 2.834279 3.388087 3.025657 4.238533 4.744856 15 H 5.001796 4.756135 3.455636 3.920925 3.455400 16 H 6.305131 5.464411 3.938637 3.486220 2.204396 17 N 6.268204 4.959002 3.742250 2.544564 1.590228 18 O 6.390424 4.962839 4.040506 2.740859 2.376346 19 O 7.177908 5.970509 4.641842 3.590919 2.376552 20 H 5.581585 4.368493 3.091972 2.078866 1.110072 21 H 4.153133 2.655721 2.127440 1.087583 2.216339 22 O 2.415103 1.211192 2.360905 2.757301 4.226957 23 H 1.093426 2.123972 3.457265 4.576739 5.901787 24 H 1.101454 2.116932 3.059803 4.264397 5.426333 6 7 8 9 10 6 C 0.000000 7 C 1.361748 0.000000 8 C 2.429081 1.429535 0.000000 9 C 3.783495 2.529916 1.490354 0.000000 10 C 4.926972 3.827547 2.538638 1.538895 0.000000 11 H 5.027706 4.024030 2.870128 2.163482 1.096542 12 H 5.850194 4.652231 3.458677 2.158019 1.093166 13 H 3.983392 2.644918 2.131738 1.096280 2.201739 14 H 4.187436 2.957593 2.082492 1.107550 2.174577 15 H 2.126443 1.085896 2.172083 2.720642 4.158038 16 H 1.085371 2.143181 3.426281 4.670877 5.896831 17 N 2.554994 3.734617 4.220399 5.684941 6.368827 18 O 3.613968 4.657099 4.848144 6.274307 6.714801 19 O 2.730750 4.006017 4.817646 6.239245 7.075916 20 H 2.091015 3.091685 3.499562 4.943478 5.833037 21 H 3.499008 3.922944 3.410919 4.649121 4.830084 22 O 5.071891 4.842012 3.659826 4.183306 3.637868 23 H 6.191999 5.397364 3.974843 3.505491 2.196191 24 H 5.585144 4.716111 3.343943 2.831095 2.175563 11 12 13 14 15 11 H 0.000000 12 H 1.756565 0.000000 13 H 2.504808 2.529646 0.000000 14 H 3.073805 2.462006 1.748678 0.000000 15 H 4.358276 4.797175 2.420128 3.049385 0.000000 16 H 5.956753 6.773945 4.694994 5.031718 2.481353 17 N 6.241284 7.434366 6.073682 6.230794 4.606521 18 O 6.538534 7.805457 6.784795 6.846549 5.611843 19 O 6.901525 8.104310 6.441742 6.795292 4.661314 20 H 6.072816 6.818738 5.503588 5.134566 4.008071 21 H 4.889391 5.887700 5.458279 5.092733 5.007038 22 O 3.813920 4.514495 5.175739 4.563059 5.789896 23 H 2.511126 2.553324 4.365766 3.843028 6.003753 24 H 3.081807 2.487210 3.841062 2.676719 5.267629 16 17 18 19 20 16 H 0.000000 17 N 2.772033 0.000000 18 O 3.964265 1.211333 0.000000 19 O 2.467862 1.212393 2.189899 0.000000 20 H 2.572395 2.086419 2.736922 2.781914 0.000000 21 H 4.388011 2.780471 2.485799 3.968478 2.579515 22 O 6.127524 5.077250 4.792489 6.204178 4.634903 23 H 7.259419 6.974551 6.951178 7.930113 6.455490 24 H 6.631579 6.771934 6.935069 7.688464 5.759190 21 22 23 24 21 H 0.000000 22 O 2.419347 0.000000 23 H 4.705587 2.581444 0.000000 24 H 4.594593 2.899763 1.758802 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.226800 -0.745288 0.005652 2 6 0 1.829505 -1.309642 -0.121958 3 6 0 0.688610 -0.300613 -0.225820 4 6 0 -0.585878 -0.779907 -0.364277 5 6 0 -1.725073 0.133073 -0.543772 6 6 0 -1.460808 1.573646 -0.348671 7 6 0 -0.184043 2.022959 -0.199179 8 6 0 0.913455 1.109594 -0.129657 9 6 0 2.299460 1.620837 0.067259 10 6 0 3.248226 0.607422 0.731359 11 1 0 2.959582 0.477494 1.781219 12 1 0 4.261558 1.017507 0.732999 13 1 0 2.275047 2.578102 0.600999 14 1 0 2.673463 1.866525 -0.945868 15 1 0 0.012199 3.085499 -0.091162 16 1 0 -2.309109 2.250633 -0.358824 17 7 0 -3.025874 -0.362722 0.224948 18 8 0 -3.099165 -1.558594 0.403410 19 8 0 -3.823428 0.505422 0.508019 20 1 0 -2.068312 0.005833 -1.591749 21 1 0 -0.757383 -1.853814 -0.376398 22 8 0 1.567031 -2.491213 -0.166489 23 1 0 3.850970 -1.492148 0.503842 24 1 0 3.626077 -0.633993 -1.014834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3552931 0.4593594 0.3583854 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 864.6329203637 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= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000038 -0.000146 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) = -667.105234347 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038403 0.000023818 0.000030290 2 6 -0.000266425 0.000007021 -0.000103799 3 6 0.000245574 -0.000038373 0.000020023 4 6 -0.000113977 0.000200302 0.000070368 5 6 0.000051599 -0.000125684 0.000000884 6 6 0.000042700 0.000059572 0.000026271 7 6 -0.000233643 0.000016571 -0.000148859 8 6 0.000147350 -0.000056458 0.000120620 9 6 -0.000056350 0.000066389 -0.000003793 10 6 0.000041180 -0.000012622 -0.000001688 11 1 -0.000002882 -0.000003428 0.000003142 12 1 -0.000004238 -0.000002424 -0.000004978 13 1 0.000008674 -0.000008788 -0.000007423 14 1 0.000006109 -0.000012510 -0.000003840 15 1 0.000023555 -0.000033458 0.000033335 16 1 0.000000524 -0.000023317 0.000027081 17 7 -0.000176288 -0.000143312 -0.000129160 18 8 0.000152357 0.000077998 0.000023551 19 8 0.000057963 0.000050007 0.000105251 20 1 0.000018343 0.000039871 0.000006412 21 1 -0.000020623 -0.000048600 -0.000041776 22 8 0.000085493 -0.000053299 -0.000019490 23 1 0.000002144 0.000008905 -0.000006191 24 1 0.000029269 0.000011821 0.000003770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266425 RMS 0.000082770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192101 RMS 0.000037822 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 11 12 13 14 15 DE= -3.42D-06 DEPred=-3.28D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 3.0162D+00 6.9847D-02 Trust test= 1.04D+00 RLast= 2.33D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00117 0.00481 0.00637 0.00699 0.01098 Eigenvalues --- 0.01369 0.01655 0.01689 0.02102 0.02415 Eigenvalues --- 0.02598 0.02763 0.03294 0.03479 0.03740 Eigenvalues --- 0.04346 0.05004 0.05582 0.05705 0.05990 Eigenvalues --- 0.06934 0.08106 0.08146 0.08515 0.09517 Eigenvalues --- 0.09711 0.10810 0.12381 0.15596 0.15915 Eigenvalues --- 0.16100 0.16987 0.19088 0.19597 0.20416 Eigenvalues --- 0.20809 0.22399 0.23433 0.24133 0.24662 Eigenvalues --- 0.26481 0.27972 0.28396 0.28691 0.28949 Eigenvalues --- 0.29537 0.30511 0.31325 0.31727 0.31837 Eigenvalues --- 0.31852 0.31898 0.31934 0.32014 0.32057 Eigenvalues --- 0.33229 0.33288 0.34298 0.38409 0.46842 Eigenvalues --- 0.50419 0.53141 0.56447 0.91327 0.94297 Eigenvalues --- 1.04115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-2.16720919D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85100 -0.84411 -0.10238 0.10879 0.03047 RFO-DIIS coefs: -0.03585 -0.00792 Iteration 1 RMS(Cart)= 0.00272413 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85794 -0.00002 -0.00011 -0.00005 -0.00016 2.85777 R2 2.90116 0.00002 -0.00009 0.00010 0.00001 2.90117 R3 2.06628 -0.00000 0.00004 -0.00006 -0.00002 2.06625 R4 2.08145 0.00001 0.00009 -0.00003 0.00005 2.08150 R5 2.88489 0.00019 0.00104 0.00007 0.00110 2.88600 R6 2.28882 -0.00007 -0.00028 0.00002 -0.00025 2.28857 R7 2.58638 0.00004 -0.00026 0.00048 0.00022 2.58660 R8 2.70468 -0.00004 0.00015 -0.00010 0.00004 2.70472 R9 2.77958 0.00009 0.00028 0.00027 0.00056 2.78013 R10 2.05523 0.00001 0.00013 -0.00013 0.00000 2.05523 R11 2.79216 -0.00002 0.00063 -0.00053 0.00010 2.79226 R12 3.00510 0.00001 -0.00175 0.00076 -0.00099 3.00410 R13 2.09773 0.00004 -0.00001 0.00015 0.00014 2.09787 R14 2.57333 0.00003 -0.00023 0.00022 -0.00000 2.57333 R15 2.05105 0.00002 -0.00004 0.00009 0.00005 2.05111 R16 2.70143 -0.00017 -0.00000 -0.00027 -0.00028 2.70115 R17 2.05205 0.00000 0.00002 -0.00002 -0.00001 2.05204 R18 2.81636 0.00002 -0.00028 0.00017 -0.00011 2.81625 R19 2.90809 -0.00001 -0.00006 -0.00001 -0.00006 2.90803 R20 2.07167 0.00001 0.00006 -0.00002 0.00004 2.07171 R21 2.09297 -0.00001 0.00018 -0.00012 0.00006 2.09303 R22 2.07216 0.00000 0.00006 -0.00005 0.00001 2.07218 R23 2.06579 0.00000 0.00007 -0.00006 0.00000 2.06579 R24 2.28909 -0.00015 -0.00005 -0.00008 -0.00013 2.28896 R25 2.29109 0.00007 0.00031 -0.00014 0.00016 2.29125 A1 1.96230 -0.00001 -0.00019 -0.00018 -0.00037 1.96193 A2 1.88701 0.00001 0.00018 0.00009 0.00028 1.88728 A3 1.86968 0.00001 -0.00003 0.00002 -0.00001 1.86967 A4 1.95897 -0.00001 -0.00003 0.00011 0.00009 1.95906 A5 1.92183 -0.00000 -0.00006 -0.00011 -0.00016 1.92166 A6 1.85899 0.00001 0.00014 0.00007 0.00021 1.85920 A7 2.03708 -0.00002 -0.00035 -0.00004 -0.00040 2.03669 A8 2.17409 0.00005 0.00049 0.00008 0.00057 2.17467 A9 2.07184 -0.00003 -0.00013 -0.00004 -0.00016 2.07167 A10 2.06160 -0.00003 -0.00017 -0.00000 -0.00017 2.06143 A11 2.12853 0.00000 -0.00012 0.00005 -0.00008 2.12845 A12 2.09224 0.00003 0.00025 -0.00002 0.00023 2.09246 A13 2.11319 -0.00005 -0.00000 -0.00025 -0.00026 2.11293 A14 2.08721 -0.00002 0.00014 -0.00015 -0.00002 2.08718 A15 2.08220 0.00007 -0.00018 0.00047 0.00027 2.08247 A16 2.03816 -0.00002 -0.00055 0.00031 -0.00026 2.03790 A17 1.96170 0.00008 0.00044 0.00075 0.00116 1.96286 A18 1.85827 -0.00001 -0.00079 0.00028 -0.00052 1.85775 A19 1.96757 -0.00004 0.00081 -0.00066 0.00015 1.96772 A20 1.86682 -0.00000 -0.00042 -0.00038 -0.00082 1.86600 A21 1.73929 -0.00001 0.00057 -0.00044 0.00013 1.73942 A22 2.09889 -0.00001 0.00032 -0.00019 0.00014 2.09902 A23 2.05681 -0.00002 -0.00008 -0.00015 -0.00023 2.05658 A24 2.12707 0.00003 -0.00026 0.00036 0.00010 2.12717 A25 2.11104 0.00005 -0.00008 0.00022 0.00013 2.11116 A26 2.09811 -0.00007 0.00011 -0.00037 -0.00026 2.09785 A27 2.07328 0.00002 -0.00003 0.00016 0.00013 2.07341 A28 2.10094 0.00001 -0.00014 0.00002 -0.00013 2.10081 A29 2.08629 -0.00002 0.00004 -0.00005 -0.00002 2.08627 A30 2.09582 0.00001 0.00011 0.00004 0.00015 2.09597 A31 1.98720 0.00003 0.00043 -0.00007 0.00036 1.98756 A32 1.92107 -0.00001 0.00023 -0.00018 0.00005 1.92112 A33 1.84344 -0.00000 -0.00029 0.00013 -0.00016 1.84327 A34 1.95914 -0.00001 -0.00010 0.00003 -0.00007 1.95907 A35 1.90990 -0.00001 -0.00012 0.00007 -0.00005 1.90985 A36 1.83297 0.00000 -0.00022 0.00004 -0.00018 1.83279 A37 1.94727 0.00001 0.00007 -0.00006 0.00000 1.94728 A38 1.92251 -0.00000 0.00001 -0.00002 -0.00001 1.92250 A39 1.92216 -0.00001 -0.00001 0.00000 -0.00001 1.92215 A40 1.90595 -0.00000 0.00001 0.00005 0.00007 1.90601 A41 1.90192 -0.00000 -0.00006 0.00002 -0.00004 1.90188 A42 1.86191 0.00000 -0.00003 0.00001 -0.00002 1.86189 A43 2.01364 0.00004 -0.00033 0.00077 0.00043 2.01407 A44 2.01277 -0.00001 0.00040 -0.00049 -0.00009 2.01267 A45 2.25585 -0.00003 0.00001 -0.00040 -0.00039 2.25546 D1 0.53251 0.00001 0.00285 0.00040 0.00325 0.53576 D2 -2.62937 0.00002 0.00343 0.00070 0.00414 -2.62524 D3 2.70484 0.00001 0.00282 0.00049 0.00331 2.70815 D4 -0.45704 0.00001 0.00340 0.00079 0.00419 -0.45285 D5 -1.58100 0.00002 0.00306 0.00063 0.00369 -1.57732 D6 1.54030 0.00002 0.00364 0.00093 0.00457 1.54487 D7 -0.94919 -0.00000 -0.00076 -0.00047 -0.00122 -0.95042 D8 1.17058 0.00000 -0.00068 -0.00046 -0.00114 1.16945 D9 -3.06364 -0.00000 -0.00072 -0.00045 -0.00117 -3.06481 D10 -3.08127 -0.00001 -0.00083 -0.00054 -0.00137 -3.08264 D11 -0.96149 0.00000 -0.00076 -0.00053 -0.00129 -0.96278 D12 1.08747 -0.00000 -0.00079 -0.00053 -0.00132 1.08615 D13 1.13416 -0.00001 -0.00095 -0.00063 -0.00158 1.13258 D14 -3.02924 -0.00000 -0.00088 -0.00062 -0.00150 -3.03075 D15 -0.98028 -0.00001 -0.00092 -0.00062 -0.00153 -0.98181 D16 3.12338 -0.00004 -0.00255 -0.00080 -0.00335 3.12003 D17 -0.06182 -0.00003 -0.00366 -0.00013 -0.00380 -0.06561 D18 0.00084 -0.00004 -0.00310 -0.00109 -0.00419 -0.00335 D19 3.09882 -0.00003 -0.00422 -0.00042 -0.00463 3.09419 D20 -3.08277 -0.00001 -0.00003 -0.00002 -0.00005 -3.08282 D21 0.02167 0.00002 -0.00227 0.00202 -0.00024 0.02143 D22 0.10149 -0.00002 0.00107 -0.00068 0.00039 0.10188 D23 -3.07725 0.00001 -0.00117 0.00136 0.00020 -3.07705 D24 -3.11503 0.00001 0.00164 -0.00018 0.00146 -3.11356 D25 0.00838 0.00002 0.00204 -0.00017 0.00188 0.01026 D26 -0.01779 0.00002 0.00049 0.00051 0.00100 -0.01679 D27 3.10562 0.00002 0.00090 0.00052 0.00142 3.10704 D28 -0.16774 0.00002 -0.00185 0.00057 -0.00128 -0.16902 D29 -2.48107 0.00002 -0.00294 0.00045 -0.00248 -2.48355 D30 1.91508 0.00000 -0.00336 0.00048 -0.00287 1.91221 D31 3.01090 -0.00001 0.00037 -0.00145 -0.00108 3.00981 D32 0.69757 -0.00002 -0.00072 -0.00157 -0.00228 0.69529 D33 -1.18946 -0.00003 -0.00114 -0.00154 -0.00268 -1.19214 D34 0.15606 -0.00002 0.00122 -0.00036 0.00086 0.15692 D35 -3.01614 -0.00001 0.00062 0.00030 0.00092 -3.01522 D36 2.46672 0.00004 0.00209 0.00041 0.00252 2.46924 D37 -0.70548 0.00005 0.00150 0.00107 0.00258 -0.70290 D38 -1.92218 0.00001 0.00293 -0.00062 0.00230 -1.91988 D39 1.18881 0.00001 0.00233 0.00004 0.00236 1.19117 D40 -0.46370 -0.00005 0.00227 -0.00094 0.00133 -0.46237 D41 2.71981 0.00007 0.00075 0.00181 0.00256 2.72237 D42 -2.81131 -0.00006 0.00190 -0.00149 0.00041 -2.81090 D43 0.37220 0.00006 0.00038 0.00126 0.00163 0.37384 D44 1.49816 -0.00004 0.00180 -0.00058 0.00122 1.49938 D45 -1.60151 0.00009 0.00029 0.00216 0.00244 -1.59907 D46 -0.08030 0.00002 0.00022 0.00025 0.00047 -0.07983 D47 3.10362 0.00001 0.00053 0.00006 0.00059 3.10421 D48 3.09316 0.00001 0.00084 -0.00043 0.00042 3.09357 D49 -0.00611 0.00000 0.00115 -0.00062 0.00053 -0.00557 D50 0.00759 -0.00002 -0.00116 -0.00031 -0.00147 0.00612 D51 -3.11572 -0.00003 -0.00157 -0.00032 -0.00188 -3.11760 D52 3.10744 -0.00001 -0.00146 -0.00013 -0.00159 3.10585 D53 -0.01586 -0.00002 -0.00187 -0.00014 -0.00201 -0.01787 D54 -0.43262 -0.00000 0.00020 0.00013 0.00033 -0.43229 D55 -2.64989 -0.00000 -0.00020 0.00029 0.00009 -2.64980 D56 1.66332 0.00000 0.00009 0.00027 0.00036 1.66368 D57 2.69084 0.00000 0.00060 0.00014 0.00074 2.69158 D58 0.47357 0.00001 0.00020 0.00030 0.00050 0.47407 D59 -1.49641 0.00001 0.00050 0.00028 0.00077 -1.49563 D60 0.90343 0.00001 -0.00078 0.00020 -0.00058 0.90285 D61 -1.22593 0.00001 -0.00085 0.00023 -0.00062 -1.22654 D62 3.02961 0.00000 -0.00079 0.00018 -0.00061 3.02900 D63 3.10076 0.00001 -0.00019 -0.00008 -0.00027 3.10050 D64 0.97141 0.00000 -0.00026 -0.00005 -0.00031 0.97110 D65 -1.05624 0.00000 -0.00020 -0.00010 -0.00030 -1.05654 D66 -1.15464 -0.00000 -0.00059 0.00003 -0.00056 -1.15520 D67 2.99919 -0.00001 -0.00067 0.00006 -0.00061 2.99859 D68 0.97154 -0.00001 -0.00060 0.00000 -0.00060 0.97094 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.014779 0.001800 NO RMS Displacement 0.002724 0.001200 NO Predicted change in Energy=-1.019490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047648 0.137512 -0.006340 2 6 0 -0.136460 -0.142432 1.477134 3 6 0 1.180120 -0.167044 2.250675 4 6 0 1.131311 -0.392243 3.599909 5 6 0 2.352149 -0.356710 4.420075 6 6 0 3.638410 -0.289014 3.696019 7 6 0 3.658499 -0.078542 2.350786 8 6 0 2.444969 -0.016002 1.598072 9 6 0 2.490755 0.184666 0.122060 10 6 0 1.263595 -0.372505 -0.620726 11 1 0 1.292358 -1.468342 -0.593603 12 1 0 1.323572 -0.083032 -1.673164 13 1 0 3.432548 -0.205136 -0.281614 14 1 0 2.546038 1.280618 -0.028182 15 1 0 4.604981 0.005670 1.825200 16 1 0 4.551546 -0.382887 4.275211 17 7 0 2.348020 -1.460985 5.563630 18 8 0 1.252523 -1.812674 5.942259 19 8 0 3.442059 -1.796345 5.964531 20 1 0 2.284546 0.558570 5.044670 21 1 0 0.171529 -0.566362 4.080886 22 8 0 -1.169692 -0.325568 2.081742 23 1 0 -0.927372 -0.297883 -0.488078 24 1 0 -0.127272 1.228450 -0.135857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512267 0.000000 3 C 2.587331 1.527204 0.000000 4 C 3.830877 2.485120 1.368769 0.000000 5 C 5.059292 3.860051 2.473040 1.471184 0.000000 6 C 5.241795 4.381162 2.854311 2.511064 1.477602 7 C 4.397527 3.894748 2.481979 2.836441 2.462902 8 C 2.968307 2.587351 1.431275 2.423758 2.844011 9 C 2.542086 2.974135 2.524374 3.778405 4.334193 10 C 1.535234 2.532608 2.879952 4.222753 5.157022 11 H 2.172385 2.843854 3.129839 4.332374 5.243649 12 H 2.169605 3.472693 3.927358 5.285628 6.185502 13 H 3.507841 3.979314 3.389302 4.516295 4.826605 14 H 2.834498 3.389225 3.025665 4.238273 4.743989 15 H 5.001887 4.756506 3.455508 3.921009 3.455424 16 H 6.305163 5.464838 3.938509 3.486277 2.204318 17 N 6.270486 4.960915 3.743521 2.545348 1.589703 18 O 6.393708 4.965513 4.042417 2.742065 2.376141 19 O 7.181166 5.973102 4.643675 3.592004 2.376087 20 H 5.579347 4.368064 3.090741 2.078781 1.110147 21 H 4.153179 2.655956 2.127530 1.087583 2.216778 22 O 2.415267 1.211057 2.361204 2.757515 4.227545 23 H 1.093414 2.124091 3.458237 4.578068 5.903277 24 H 1.101481 2.116870 3.058138 4.262231 5.423723 6 7 8 9 10 6 C 0.000000 7 C 1.361747 0.000000 8 C 2.429037 1.429385 0.000000 9 C 3.783473 2.529846 1.490294 0.000000 10 C 4.927576 3.827775 2.538859 1.538862 0.000000 11 H 5.029477 4.024872 2.870757 2.163508 1.096549 12 H 5.850558 4.652319 3.458758 2.157964 1.093168 13 H 3.983840 2.645110 2.131737 1.096299 2.201674 14 H 4.186490 2.957088 2.082341 1.107583 2.174531 15 H 2.126280 1.085892 2.172029 2.720786 4.158177 16 H 1.085399 2.143262 3.426272 4.670935 5.897536 17 N 2.554720 3.735087 4.221733 5.686759 6.372365 18 O 3.613805 4.657747 4.849939 6.276726 6.719150 19 O 2.730704 4.007099 4.819727 6.242102 7.080863 20 H 2.090504 3.090416 3.497843 4.941094 5.831462 21 H 3.499187 3.923031 3.411128 4.649210 4.830667 22 O 5.071990 4.841987 3.659993 4.183248 3.636815 23 H 6.192989 5.397913 3.975445 3.505526 2.196246 24 H 5.582681 4.714199 3.342393 2.830207 2.175469 11 12 13 14 15 11 H 0.000000 12 H 1.756561 0.000000 13 H 2.504683 2.529644 0.000000 14 H 3.073792 2.461692 1.748598 0.000000 15 H 4.358531 4.797297 2.420269 3.049551 0.000000 16 H 5.958681 6.774429 4.695573 5.030756 2.481207 17 N 6.247080 7.437704 6.076202 6.230888 4.606605 18 O 6.545047 7.809697 6.787729 6.847466 5.612087 19 O 6.909264 8.109118 6.445646 6.795819 4.661942 20 H 6.073132 6.816480 5.501859 5.130649 4.006882 21 H 4.890877 5.888115 5.458583 5.092551 5.007079 22 O 3.811180 4.513813 5.174995 4.564895 5.789852 23 H 2.511634 2.552908 4.365791 3.842882 6.004192 24 H 3.081811 2.487618 3.840407 2.675986 5.266417 16 17 18 19 20 16 H 0.000000 17 N 2.770892 0.000000 18 O 3.963191 1.211263 0.000000 19 O 2.466297 1.212480 2.189709 0.000000 20 H 2.572489 2.086133 2.737432 2.780576 0.000000 21 H 4.388162 2.781365 2.487277 3.969551 2.580540 22 O 6.127574 5.078093 4.793976 6.205440 4.635990 23 H 7.260488 6.978837 6.956706 7.935582 6.454550 24 H 6.629122 6.770840 6.935110 7.687927 5.753560 21 22 23 24 21 H 0.000000 22 O 2.419388 0.000000 23 H 4.706920 2.581367 0.000000 24 H 4.592554 2.901612 1.758952 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.227624 -0.745358 0.001535 2 6 0 1.830136 -1.310101 -0.121122 3 6 0 0.688874 -0.300578 -0.224739 4 6 0 -0.585728 -0.780008 -0.362827 5 6 0 -1.725036 0.133368 -0.542007 6 6 0 -1.460457 1.573709 -0.345224 7 6 0 -0.183630 2.022804 -0.195618 8 6 0 0.913925 1.109588 -0.128144 9 6 0 2.300252 1.620643 0.066516 10 6 0 3.250717 0.607028 0.727801 11 1 0 2.964748 0.476578 1.778337 12 1 0 4.264009 1.017218 0.727082 13 1 0 2.276920 2.577561 0.600965 14 1 0 2.672115 1.867239 -0.947214 15 1 0 0.012348 3.085209 -0.085846 16 1 0 -2.308835 2.250662 -0.354227 17 7 0 -3.027230 -0.362433 0.223257 18 8 0 -3.101594 -1.558250 0.401160 19 8 0 -3.825876 0.505657 0.503776 20 1 0 -2.066292 0.008027 -1.590940 21 1 0 -0.757113 -1.853932 -0.375068 22 8 0 1.566921 -2.491531 -0.161123 23 1 0 3.854137 -1.492047 0.497005 24 1 0 3.622905 -0.633068 -1.020427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3564145 0.4590654 0.3581258 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 864.5720594789 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= 5.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000006 0.000065 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) = -667.105236005 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000064110 0.000071700 0.000025063 2 6 0.000058149 -0.000070541 -0.000022628 3 6 0.000056554 -0.000047373 0.000030007 4 6 0.000016434 0.000155430 0.000038598 5 6 -0.000028208 -0.000021058 -0.000152370 6 6 0.000052410 -0.000000843 0.000067454 7 6 -0.000134783 -0.000019115 -0.000122099 8 6 0.000025764 -0.000023371 0.000147914 9 6 -0.000009971 0.000079423 -0.000057029 10 6 0.000052154 -0.000029117 0.000000278 11 1 -0.000005823 0.000001424 0.000004759 12 1 -0.000006860 0.000000367 -0.000002462 13 1 0.000003841 -0.000013151 0.000000044 14 1 0.000001389 -0.000027088 0.000002557 15 1 0.000021332 0.000004315 0.000021971 16 1 -0.000011714 -0.000012974 0.000010107 17 7 -0.000044798 -0.000089392 0.000001607 18 8 -0.000014334 0.000046795 -0.000042468 19 8 0.000064539 0.000035553 0.000032533 20 1 -0.000000226 0.000020757 0.000012980 21 1 -0.000015531 -0.000043396 -0.000020755 22 8 -0.000043929 -0.000022288 0.000028994 23 1 0.000003165 0.000001408 0.000005526 24 1 0.000024557 0.000002536 -0.000010581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155430 RMS 0.000050387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097093 RMS 0.000024077 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 11 12 13 14 15 16 DE= -1.66D-06 DEPred=-1.02D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 3.0162D+00 5.0096D-02 Trust test= 1.63D+00 RLast= 1.67D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00122 0.00283 0.00636 0.00686 0.01112 Eigenvalues --- 0.01370 0.01647 0.01737 0.02053 0.02413 Eigenvalues --- 0.02632 0.02846 0.03299 0.03370 0.03726 Eigenvalues --- 0.04397 0.05004 0.05544 0.05639 0.05992 Eigenvalues --- 0.06979 0.07751 0.08144 0.08248 0.09494 Eigenvalues --- 0.09720 0.10890 0.12398 0.14985 0.15906 Eigenvalues --- 0.15972 0.17085 0.19078 0.20181 0.20531 Eigenvalues --- 0.21567 0.22397 0.23440 0.24317 0.24730 Eigenvalues --- 0.26939 0.28118 0.28396 0.28721 0.29463 Eigenvalues --- 0.30387 0.31124 0.31434 0.31642 0.31837 Eigenvalues --- 0.31851 0.31900 0.31986 0.32011 0.32649 Eigenvalues --- 0.33237 0.33322 0.34353 0.39289 0.48763 Eigenvalues --- 0.50424 0.53178 0.56209 0.91864 0.93657 Eigenvalues --- 1.05428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.81090734D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98202 -0.50820 -0.70860 0.18299 0.05848 RFO-DIIS coefs: 0.00575 -0.02157 0.00912 Iteration 1 RMS(Cart)= 0.00346424 RMS(Int)= 0.00001394 Iteration 2 RMS(Cart)= 0.00001492 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85777 -0.00000 -0.00021 0.00005 -0.00016 2.85761 R2 2.90117 0.00004 -0.00003 0.00015 0.00012 2.90129 R3 2.06625 -0.00001 -0.00001 -0.00001 -0.00002 2.06623 R4 2.08150 0.00000 0.00009 -0.00005 0.00004 2.08154 R5 2.88600 -0.00002 0.00128 -0.00048 0.00080 2.88680 R6 2.28857 0.00006 -0.00030 0.00017 -0.00013 2.28843 R7 2.58660 -0.00010 0.00022 -0.00041 -0.00019 2.58641 R8 2.70472 -0.00005 0.00008 -0.00008 0.00000 2.70472 R9 2.78013 -0.00008 0.00077 -0.00090 -0.00013 2.78001 R10 2.05523 0.00001 0.00011 -0.00010 0.00001 2.05524 R11 2.79226 -0.00003 0.00031 -0.00028 0.00002 2.79229 R12 3.00410 -0.00000 -0.00068 0.00014 -0.00054 3.00357 R13 2.09787 0.00002 0.00002 0.00006 0.00008 2.09796 R14 2.57333 0.00003 -0.00004 0.00012 0.00008 2.57341 R15 2.05111 -0.00000 0.00007 -0.00004 0.00003 2.05114 R16 2.70115 -0.00009 -0.00048 0.00008 -0.00039 2.70075 R17 2.05204 0.00001 -0.00001 0.00004 0.00004 2.05208 R18 2.81625 0.00005 -0.00010 0.00020 0.00010 2.81635 R19 2.90803 -0.00001 -0.00007 0.00002 -0.00005 2.90798 R20 2.07171 0.00001 0.00006 -0.00000 0.00006 2.07176 R21 2.09303 -0.00003 0.00008 -0.00012 -0.00004 2.09299 R22 2.07218 -0.00000 0.00004 -0.00003 0.00001 2.07219 R23 2.06579 0.00000 0.00003 -0.00001 0.00002 2.06581 R24 2.28896 -0.00001 -0.00030 0.00023 -0.00007 2.28889 R25 2.29125 0.00006 0.00022 -0.00009 0.00014 2.29139 A1 1.96193 -0.00002 -0.00045 -0.00008 -0.00053 1.96139 A2 1.88728 -0.00000 0.00030 -0.00009 0.00021 1.88749 A3 1.86967 0.00002 0.00003 0.00016 0.00020 1.86987 A4 1.95906 0.00000 0.00010 -0.00003 0.00008 1.95914 A5 1.92166 -0.00001 -0.00019 -0.00000 -0.00019 1.92148 A6 1.85920 0.00000 0.00024 0.00005 0.00029 1.85948 A7 2.03669 0.00000 -0.00043 0.00003 -0.00041 2.03628 A8 2.17467 0.00000 0.00065 -0.00015 0.00050 2.17516 A9 2.07167 -0.00001 -0.00022 0.00013 -0.00009 2.07158 A10 2.06143 -0.00004 -0.00023 0.00001 -0.00022 2.06121 A11 2.12845 0.00002 -0.00009 0.00007 -0.00002 2.12843 A12 2.09246 0.00002 0.00030 -0.00006 0.00025 2.09271 A13 2.11293 -0.00002 -0.00033 0.00009 -0.00024 2.11269 A14 2.08718 -0.00001 -0.00016 0.00003 -0.00014 2.08705 A15 2.08247 0.00003 0.00050 -0.00010 0.00039 2.08287 A16 2.03790 0.00004 -0.00031 0.00032 0.00002 2.03792 A17 1.96286 -0.00004 0.00104 -0.00028 0.00076 1.96362 A18 1.85775 -0.00001 -0.00020 0.00012 -0.00008 1.85767 A19 1.96772 -0.00000 -0.00027 -0.00028 -0.00054 1.96718 A20 1.86600 -0.00000 -0.00038 0.00005 -0.00033 1.86567 A21 1.73942 0.00000 0.00005 0.00009 0.00013 1.73956 A22 2.09902 -0.00005 0.00020 -0.00025 -0.00005 2.09897 A23 2.05658 0.00001 -0.00028 0.00003 -0.00026 2.05632 A24 2.12717 0.00004 0.00010 0.00021 0.00030 2.12747 A25 2.11116 -0.00000 0.00014 -0.00014 -0.00000 2.11116 A26 2.09785 -0.00003 -0.00041 0.00013 -0.00028 2.09757 A27 2.07341 0.00003 0.00026 0.00003 0.00030 2.07371 A28 2.10081 0.00002 -0.00008 -0.00000 -0.00008 2.10073 A29 2.08627 -0.00001 -0.00011 0.00011 0.00000 2.08627 A30 2.09597 -0.00001 0.00020 -0.00013 0.00008 2.09605 A31 1.98756 -0.00001 0.00043 -0.00017 0.00025 1.98782 A32 1.92112 0.00000 0.00006 -0.00004 0.00003 1.92115 A33 1.84327 0.00000 -0.00010 -0.00004 -0.00014 1.84313 A34 1.95907 -0.00000 -0.00012 0.00001 -0.00011 1.95896 A35 1.90985 0.00000 -0.00011 0.00013 0.00002 1.90986 A36 1.83279 0.00000 -0.00021 0.00014 -0.00007 1.83271 A37 1.94728 0.00000 -0.00006 0.00001 -0.00005 1.94723 A38 1.92250 -0.00001 0.00001 -0.00008 -0.00007 1.92243 A39 1.92215 -0.00000 -0.00001 -0.00002 -0.00003 1.92212 A40 1.90601 0.00001 0.00009 0.00003 0.00012 1.90613 A41 1.90188 0.00000 -0.00002 0.00003 0.00001 1.90189 A42 1.86189 0.00000 -0.00000 0.00003 0.00003 1.86192 A43 2.01407 -0.00007 0.00006 0.00024 0.00030 2.01437 A44 2.01267 0.00000 -0.00002 -0.00038 -0.00040 2.01228 A45 2.25546 0.00007 -0.00006 0.00015 0.00009 2.25555 D1 0.53576 0.00002 0.00367 0.00005 0.00371 0.53948 D2 -2.62524 -0.00000 0.00353 0.00022 0.00375 -2.62148 D3 2.70815 0.00001 0.00371 -0.00011 0.00361 2.71176 D4 -0.45285 -0.00001 0.00358 0.00007 0.00365 -0.44920 D5 -1.57732 0.00003 0.00415 -0.00001 0.00414 -1.57318 D6 1.54487 0.00001 0.00401 0.00016 0.00418 1.54905 D7 -0.95042 -0.00001 -0.00149 -0.00016 -0.00165 -0.95206 D8 1.16945 -0.00001 -0.00140 -0.00017 -0.00157 1.16787 D9 -3.06481 -0.00001 -0.00141 -0.00019 -0.00160 -3.06641 D10 -3.08264 -0.00000 -0.00162 0.00003 -0.00159 -3.08423 D11 -0.96278 0.00000 -0.00154 0.00002 -0.00152 -0.96430 D12 1.08615 0.00000 -0.00154 0.00000 -0.00154 1.08461 D13 1.13258 -0.00000 -0.00186 -0.00001 -0.00187 1.13070 D14 -3.03075 0.00000 -0.00178 -0.00002 -0.00180 -3.03255 D15 -0.98181 -0.00000 -0.00179 -0.00004 -0.00183 -0.98364 D16 3.12003 -0.00004 -0.00390 -0.00013 -0.00402 3.11601 D17 -0.06561 -0.00003 -0.00421 0.00027 -0.00394 -0.06955 D18 -0.00335 -0.00002 -0.00378 -0.00029 -0.00407 -0.00742 D19 3.09419 -0.00001 -0.00409 0.00011 -0.00398 3.09021 D20 -3.08282 -0.00001 -0.00032 -0.00001 -0.00034 -3.08316 D21 0.02143 0.00002 -0.00022 0.00054 0.00032 0.02175 D22 0.10188 -0.00002 -0.00001 -0.00041 -0.00042 0.10147 D23 -3.07705 0.00000 0.00009 0.00015 0.00025 -3.07681 D24 -3.11356 0.00001 0.00136 0.00031 0.00167 -3.11189 D25 0.01026 0.00001 0.00211 -0.00053 0.00159 0.01184 D26 -0.01679 0.00002 0.00103 0.00072 0.00175 -0.01504 D27 3.10704 0.00002 0.00178 -0.00012 0.00166 3.10870 D28 -0.16902 0.00000 -0.00056 -0.00026 -0.00082 -0.16984 D29 -2.48355 -0.00000 -0.00097 0.00013 -0.00083 -2.48438 D30 1.91221 0.00002 -0.00137 0.00008 -0.00129 1.91092 D31 3.00981 -0.00002 -0.00066 -0.00082 -0.00147 3.00834 D32 0.69529 -0.00003 -0.00107 -0.00042 -0.00149 0.69380 D33 -1.19214 -0.00001 -0.00147 -0.00047 -0.00194 -1.19408 D34 0.15692 0.00001 0.00019 0.00060 0.00079 0.15771 D35 -3.01522 0.00001 0.00057 0.00005 0.00063 -3.01459 D36 2.46924 -0.00000 0.00119 0.00020 0.00139 2.47063 D37 -0.70290 -0.00000 0.00157 -0.00034 0.00123 -0.70167 D38 -1.91988 -0.00000 0.00091 0.00021 0.00112 -1.91875 D39 1.19117 0.00000 0.00129 -0.00033 0.00096 1.19213 D40 -0.46237 0.00001 0.01067 0.00007 0.01074 -0.45163 D41 2.72237 0.00005 0.01092 0.00002 0.01093 2.73330 D42 -2.81090 -0.00001 0.01032 0.00015 0.01048 -2.80042 D43 0.37384 0.00002 0.01057 0.00010 0.01068 0.38452 D44 1.49938 -0.00001 0.01084 0.00015 0.01099 1.51037 D45 -1.59907 0.00003 0.01108 0.00010 0.01118 -1.58789 D46 -0.07983 -0.00000 0.00080 -0.00028 0.00052 -0.07931 D47 3.10421 -0.00001 0.00103 -0.00090 0.00013 3.10434 D48 3.09357 -0.00000 0.00041 0.00029 0.00070 3.09427 D49 -0.00557 -0.00001 0.00064 -0.00033 0.00031 -0.00526 D50 0.00612 -0.00001 -0.00146 -0.00035 -0.00182 0.00431 D51 -3.11760 -0.00001 -0.00222 0.00049 -0.00173 -3.11933 D52 3.10585 -0.00000 -0.00171 0.00026 -0.00145 3.10441 D53 -0.01787 -0.00000 -0.00247 0.00111 -0.00136 -0.01923 D54 -0.43229 -0.00000 0.00023 0.00045 0.00068 -0.43161 D55 -2.64980 0.00001 0.00000 0.00060 0.00060 -2.64920 D56 1.66368 0.00000 0.00027 0.00048 0.00075 1.66443 D57 2.69158 -0.00000 0.00098 -0.00039 0.00059 2.69217 D58 0.47407 0.00000 0.00075 -0.00024 0.00052 0.47459 D59 -1.49563 0.00000 0.00102 -0.00036 0.00066 -1.49497 D60 0.90285 0.00000 -0.00044 -0.00015 -0.00059 0.90226 D61 -1.22654 0.00000 -0.00048 -0.00008 -0.00056 -1.22710 D62 3.02900 -0.00000 -0.00052 -0.00015 -0.00066 3.02833 D63 3.10050 -0.00000 -0.00011 -0.00033 -0.00044 3.10006 D64 0.97110 -0.00000 -0.00014 -0.00026 -0.00041 0.97069 D65 -1.05654 -0.00001 -0.00018 -0.00033 -0.00051 -1.05705 D66 -1.15520 -0.00000 -0.00051 -0.00007 -0.00058 -1.15579 D67 2.99859 0.00000 -0.00055 -0.00000 -0.00055 2.99804 D68 0.97094 -0.00000 -0.00058 -0.00007 -0.00065 0.97029 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.022840 0.001800 NO RMS Displacement 0.003464 0.001200 NO Predicted change in Energy=-8.763586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047825 0.139235 -0.005858 2 6 0 -0.136685 -0.144947 1.476720 3 6 0 1.180259 -0.168527 2.250508 4 6 0 1.131210 -0.392703 3.599803 5 6 0 2.352040 -0.356534 4.419834 6 6 0 3.638329 -0.290481 3.695649 7 6 0 3.658454 -0.081056 2.350211 8 6 0 2.445046 -0.017462 1.597786 9 6 0 2.490642 0.184232 0.121855 10 6 0 1.262887 -0.371029 -0.621330 11 1 0 1.290698 -1.466930 -0.595690 12 1 0 1.322768 -0.080163 -1.673400 13 1 0 3.431982 -0.206170 -0.282380 14 1 0 2.547069 1.280234 -0.027451 15 1 0 4.605118 0.001799 1.824697 16 1 0 4.551284 -0.384553 4.275126 17 7 0 2.348531 -1.458547 5.565176 18 8 0 1.253377 -1.818245 5.937102 19 8 0 3.442589 -1.784258 5.974113 20 1 0 2.285033 0.560003 5.042726 21 1 0 0.171328 -0.567029 4.080514 22 8 0 -1.169404 -0.332207 2.080801 23 1 0 -0.928098 -0.293570 -0.488897 24 1 0 -0.125548 1.230690 -0.132322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512181 0.000000 3 C 2.587295 1.527627 0.000000 4 C 3.830649 2.485241 1.368670 0.000000 5 C 5.058842 3.860109 2.472730 1.471117 0.000000 6 C 5.241521 4.381274 2.854018 2.511032 1.477615 7 C 4.397282 3.894887 2.481742 2.836471 2.462913 8 C 2.968271 2.587710 1.431276 2.423849 2.843866 9 C 2.542075 2.974368 2.524422 3.778496 4.334082 10 C 1.535298 2.532139 2.880154 4.223243 5.157499 11 H 2.172398 2.842524 3.130318 4.333771 5.245465 12 H 2.169644 3.472384 3.927489 5.285929 6.185732 13 H 3.507823 3.979141 3.389277 4.516602 4.826976 14 H 2.834752 3.390605 3.025917 4.237965 4.742930 15 H 5.001969 4.756818 3.455428 3.921055 3.455358 16 H 6.304996 5.464938 3.938217 3.486120 2.204177 17 N 6.271510 4.961584 3.743799 2.545699 1.589419 18 O 6.390902 4.962581 4.039541 2.740449 2.376081 19 O 7.186297 5.977047 4.646930 3.593918 2.375600 20 H 5.577407 4.367845 3.089945 2.078696 1.110191 21 H 4.152743 2.655705 2.127362 1.087587 2.216969 22 O 2.415439 1.210987 2.361463 2.757509 4.227557 23 H 1.093402 2.124164 3.459067 4.579088 5.904143 24 H 1.101502 2.116959 3.056275 4.259531 5.420318 6 7 8 9 10 6 C 0.000000 7 C 1.361788 0.000000 8 C 2.428888 1.429177 0.000000 9 C 3.783457 2.529770 1.490347 0.000000 10 C 4.928035 3.827909 2.539092 1.538837 0.000000 11 H 5.031004 4.025575 2.871379 2.163578 1.096555 12 H 5.850876 4.652405 3.458916 2.157955 1.093178 13 H 3.984270 2.645275 2.131825 1.096331 2.201599 14 H 4.185627 2.956614 2.082263 1.107563 2.174507 15 H 2.126164 1.085911 2.172043 2.721023 4.158432 16 H 1.085416 2.143491 3.426243 4.671127 5.898222 17 N 2.554033 3.734886 4.222111 5.687589 6.374494 18 O 3.611948 4.654890 4.846912 6.273583 6.716216 19 O 2.731498 4.010008 4.823785 6.247406 7.088596 20 H 2.090299 3.089802 3.496667 4.939479 5.830363 21 H 3.499242 3.923030 3.411122 4.649150 4.830865 22 O 5.071861 4.841887 3.660139 4.183314 3.635803 23 H 6.193763 5.398347 3.976001 3.505580 2.196350 24 H 5.579794 4.711934 3.340526 2.829157 2.175404 11 12 13 14 15 11 H 0.000000 12 H 1.756591 0.000000 13 H 2.504551 2.529743 0.000000 14 H 3.073804 2.461450 1.748558 0.000000 15 H 4.358993 4.797627 2.420593 3.049658 0.000000 16 H 5.960521 6.775023 4.696331 5.029967 2.481284 17 N 6.251028 7.439698 6.077518 6.230394 4.606081 18 O 6.542338 7.806759 6.784325 6.844714 5.608797 19 O 6.920524 8.116775 6.452456 6.797929 4.664668 20 H 6.073623 6.814844 5.500842 5.127776 4.006257 21 H 4.891799 5.888156 5.458656 5.092337 5.007072 22 O 3.808320 4.513144 5.174289 4.566931 5.789841 23 H 2.512217 2.552447 4.365843 3.842730 6.004701 24 H 3.081820 2.488146 3.839675 2.675133 5.264912 16 17 18 19 20 16 H 0.000000 17 N 2.769443 0.000000 18 O 3.961543 1.211228 0.000000 19 O 2.464739 1.212551 2.189788 0.000000 20 H 2.572409 2.086032 2.742313 2.775424 0.000000 21 H 4.388073 2.781948 2.486622 3.970958 2.581433 22 O 6.127322 5.077930 4.790536 6.207803 4.637043 23 H 7.261392 6.981781 6.955353 7.943271 6.453808 24 H 6.626263 6.768644 6.930754 7.688307 5.748203 21 22 23 24 21 H 0.000000 22 O 2.418999 0.000000 23 H 4.707763 2.581292 0.000000 24 H 4.589980 2.903480 1.759147 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.228061 -0.744719 -0.003298 2 6 0 1.830488 -1.309972 -0.121498 3 6 0 0.688837 -0.300156 -0.224201 4 6 0 -0.585489 -0.779791 -0.363132 5 6 0 -1.724828 0.133681 -0.541059 6 6 0 -1.460709 1.573671 -0.341018 7 6 0 -0.183952 2.022806 -0.190561 8 6 0 0.913777 1.109917 -0.125976 9 6 0 2.300336 1.620966 0.067463 10 6 0 3.252415 0.606553 0.725133 11 1 0 2.968764 0.474263 1.776073 12 1 0 4.265630 1.016952 0.722869 13 1 0 2.277645 2.576869 0.603818 14 1 0 2.670312 1.869717 -0.946410 15 1 0 0.011429 3.085079 -0.078281 16 1 0 -2.309486 2.250168 -0.348556 17 7 0 -3.027775 -0.362993 0.221765 18 8 0 -3.097567 -1.557827 0.407705 19 8 0 -3.831612 0.503524 0.492457 20 1 0 -2.065036 0.010820 -1.590672 21 1 0 -0.756420 -1.853781 -0.376346 22 8 0 1.566875 -2.491334 -0.158673 23 1 0 3.857000 -1.491665 0.488673 24 1 0 3.619400 -0.630113 -1.026541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576178 0.4589402 0.3580062 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 864.5771775645 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= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000129 -0.000017 -0.000108 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.105237153 A.U. after 12 cycles NFock= 12 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 -0.000064169 0.000052662 0.000002117 2 6 0.000251311 -0.000030183 0.000054604 3 6 -0.000132957 -0.000005787 -0.000082914 4 6 0.000009135 0.000057663 0.000014040 5 6 0.000001458 0.000024319 -0.000125919 6 6 0.000038047 0.000013581 0.000070697 7 6 0.000004070 -0.000012742 -0.000043421 8 6 -0.000052542 -0.000038075 0.000056469 9 6 0.000019168 0.000051269 -0.000055302 10 6 0.000034696 -0.000021006 0.000001774 11 1 -0.000002409 0.000005809 0.000002820 12 1 -0.000004810 0.000000020 0.000004672 13 1 -0.000004459 -0.000007176 0.000014287 14 1 -0.000001542 -0.000017527 -0.000000990 15 1 -0.000001391 0.000016344 0.000006055 16 1 -0.000012886 -0.000013937 -0.000003581 17 7 0.000043411 -0.000064196 0.000001861 18 8 -0.000046544 -0.000003753 0.000030885 19 8 -0.000014096 0.000026098 0.000011928 20 1 0.000007585 0.000010722 0.000017995 21 1 -0.000000077 -0.000018149 -0.000009903 22 8 -0.000090458 -0.000018192 0.000033156 23 1 0.000006007 0.000000277 0.000007487 24 1 0.000013455 -0.000008041 -0.000008815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251311 RMS 0.000047851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158985 RMS 0.000020900 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 11 12 13 14 15 16 17 DE= -1.15D-06 DEPred=-8.76D-07 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 3.0162D+00 9.1594D-02 Trust test= 1.31D+00 RLast= 3.05D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00110 0.00251 0.00636 0.00687 0.01119 Eigenvalues --- 0.01372 0.01646 0.01713 0.02064 0.02365 Eigenvalues --- 0.02619 0.02832 0.03297 0.03458 0.03727 Eigenvalues --- 0.04390 0.05004 0.05486 0.05602 0.05997 Eigenvalues --- 0.06965 0.07633 0.08145 0.08224 0.09481 Eigenvalues --- 0.09719 0.10892 0.12395 0.15104 0.15896 Eigenvalues --- 0.15974 0.17157 0.19065 0.20208 0.20539 Eigenvalues --- 0.21262 0.22416 0.23485 0.24679 0.24790 Eigenvalues --- 0.26797 0.27951 0.28375 0.28960 0.29497 Eigenvalues --- 0.30564 0.30980 0.31352 0.31636 0.31836 Eigenvalues --- 0.31854 0.31893 0.31968 0.32012 0.32395 Eigenvalues --- 0.33240 0.33309 0.34324 0.40090 0.47620 Eigenvalues --- 0.52568 0.53366 0.56383 0.92103 0.94992 Eigenvalues --- 1.06259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.42693940D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24895 -0.08931 -0.17894 -0.04674 0.06521 RFO-DIIS coefs: 0.00587 -0.00223 -0.00001 -0.00279 Iteration 1 RMS(Cart)= 0.00114645 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85761 0.00001 -0.00007 0.00003 -0.00003 2.85757 R2 2.90129 0.00002 0.00005 0.00006 0.00011 2.90141 R3 2.06623 -0.00001 -0.00001 -0.00002 -0.00003 2.06620 R4 2.08154 -0.00001 0.00002 -0.00003 -0.00001 2.08152 R5 2.88680 -0.00016 0.00022 -0.00042 -0.00020 2.88660 R6 2.28843 0.00010 -0.00003 0.00009 0.00006 2.28850 R7 2.58641 -0.00003 -0.00002 0.00003 0.00001 2.58642 R8 2.70472 -0.00002 -0.00005 -0.00003 -0.00007 2.70465 R9 2.78001 -0.00002 0.00003 -0.00009 -0.00006 2.77995 R10 2.05524 -0.00000 0.00001 -0.00002 -0.00001 2.05524 R11 2.79229 -0.00001 -0.00007 0.00002 -0.00006 2.79223 R12 3.00357 0.00006 -0.00001 0.00019 0.00018 3.00375 R13 2.09796 0.00002 0.00009 0.00001 0.00011 2.09806 R14 2.57341 0.00003 0.00005 0.00005 0.00010 2.57351 R15 2.05114 -0.00001 0.00002 -0.00004 -0.00002 2.05112 R16 2.70075 0.00002 -0.00021 0.00009 -0.00012 2.70064 R17 2.05208 -0.00000 0.00001 -0.00001 -0.00000 2.05207 R18 2.81635 0.00003 0.00009 0.00007 0.00016 2.81651 R19 2.90798 -0.00001 -0.00002 -0.00001 -0.00003 2.90795 R20 2.07176 -0.00001 0.00002 -0.00003 -0.00000 2.07176 R21 2.09299 -0.00002 -0.00004 -0.00003 -0.00007 2.09292 R22 2.07219 -0.00001 0.00000 -0.00001 -0.00001 2.07218 R23 2.06581 -0.00000 0.00000 -0.00001 -0.00001 2.06580 R24 2.28889 0.00005 -0.00009 0.00009 0.00001 2.28889 R25 2.29139 -0.00002 0.00005 -0.00005 0.00000 2.29139 A1 1.96139 -0.00002 -0.00021 -0.00008 -0.00028 1.96111 A2 1.88749 0.00000 0.00009 -0.00004 0.00005 1.88755 A3 1.86987 0.00002 0.00007 0.00010 0.00017 1.87003 A4 1.95914 0.00001 0.00005 -0.00001 0.00004 1.95918 A5 1.92148 -0.00000 -0.00009 -0.00001 -0.00009 1.92138 A6 1.85948 0.00000 0.00011 0.00003 0.00014 1.85963 A7 2.03628 0.00002 -0.00013 0.00007 -0.00006 2.03622 A8 2.17516 -0.00003 0.00016 -0.00013 0.00003 2.17519 A9 2.07158 0.00001 -0.00003 0.00006 0.00003 2.07162 A10 2.06121 -0.00001 -0.00009 0.00005 -0.00003 2.06118 A11 2.12843 0.00002 0.00002 0.00002 0.00003 2.12846 A12 2.09271 -0.00001 0.00008 -0.00007 0.00001 2.09272 A13 2.11269 0.00001 -0.00015 0.00004 -0.00010 2.11259 A14 2.08705 -0.00001 -0.00006 0.00001 -0.00005 2.08700 A15 2.08287 0.00000 0.00023 -0.00006 0.00017 2.08304 A16 2.03792 0.00003 0.00008 0.00006 0.00014 2.03806 A17 1.96362 -0.00002 0.00031 -0.00004 0.00027 1.96389 A18 1.85767 0.00000 -0.00015 0.00009 -0.00005 1.85762 A19 1.96718 0.00000 0.00007 0.00002 0.00009 1.96727 A20 1.86567 -0.00001 -0.00022 -0.00004 -0.00026 1.86541 A21 1.73956 -0.00001 -0.00019 -0.00011 -0.00031 1.73925 A22 2.09897 -0.00003 -0.00010 -0.00006 -0.00016 2.09881 A23 2.05632 0.00001 -0.00005 0.00004 -0.00001 2.05631 A24 2.12747 0.00002 0.00015 0.00002 0.00018 2.12765 A25 2.11116 -0.00000 0.00005 -0.00003 0.00002 2.11118 A26 2.09757 0.00000 -0.00020 0.00010 -0.00011 2.09746 A27 2.07371 0.00000 0.00015 -0.00006 0.00009 2.07380 A28 2.10073 0.00002 -0.00001 0.00006 0.00005 2.10078 A29 2.08627 0.00000 -0.00002 0.00005 0.00003 2.08630 A30 2.09605 -0.00002 0.00003 -0.00011 -0.00008 2.09597 A31 1.98782 -0.00003 0.00006 -0.00010 -0.00004 1.98778 A32 1.92115 0.00000 -0.00003 -0.00010 -0.00013 1.92101 A33 1.84313 0.00001 0.00003 0.00007 0.00009 1.84322 A34 1.95896 0.00001 -0.00006 0.00005 -0.00001 1.95895 A35 1.90986 0.00001 0.00002 0.00003 0.00005 1.90991 A36 1.83271 -0.00000 -0.00001 0.00007 0.00007 1.83278 A37 1.94723 -0.00001 -0.00005 0.00001 -0.00005 1.94718 A38 1.92243 -0.00000 -0.00002 -0.00002 -0.00004 1.92239 A39 1.92212 0.00000 -0.00001 -0.00002 -0.00003 1.92209 A40 1.90613 0.00000 0.00005 -0.00000 0.00005 1.90618 A41 1.90189 0.00000 0.00002 0.00002 0.00004 1.90193 A42 1.86192 0.00000 0.00002 0.00001 0.00003 1.86195 A43 2.01437 0.00001 0.00002 0.00013 0.00014 2.01451 A44 2.01228 -0.00001 -0.00006 -0.00009 -0.00016 2.01212 A45 2.25555 -0.00000 0.00002 -0.00003 -0.00001 2.25554 D1 0.53948 0.00001 0.00125 0.00009 0.00134 0.54082 D2 -2.62148 0.00000 0.00119 0.00007 0.00126 -2.62023 D3 2.71176 0.00000 0.00124 0.00001 0.00124 2.71300 D4 -0.44920 -0.00001 0.00118 -0.00002 0.00116 -0.44804 D5 -1.57318 0.00001 0.00144 0.00008 0.00152 -1.57166 D6 1.54905 0.00001 0.00138 0.00005 0.00143 1.55048 D7 -0.95206 -0.00001 -0.00064 -0.00004 -0.00069 -0.95275 D8 1.16787 -0.00001 -0.00063 -0.00005 -0.00068 1.16719 D9 -3.06641 -0.00001 -0.00063 -0.00006 -0.00069 -3.06710 D10 -3.08423 0.00000 -0.00064 0.00007 -0.00058 -3.08481 D11 -0.96430 0.00000 -0.00063 0.00005 -0.00057 -0.96487 D12 1.08461 0.00000 -0.00063 0.00005 -0.00058 1.08403 D13 1.13070 0.00000 -0.00075 0.00003 -0.00072 1.12998 D14 -3.03255 0.00000 -0.00074 0.00002 -0.00072 -3.03326 D15 -0.98364 -0.00000 -0.00074 0.00002 -0.00072 -0.98436 D16 3.11601 -0.00002 -0.00140 -0.00010 -0.00149 3.11451 D17 -0.06955 -0.00001 -0.00124 -0.00009 -0.00132 -0.07087 D18 -0.00742 -0.00001 -0.00134 -0.00007 -0.00142 -0.00884 D19 3.09021 -0.00000 -0.00118 -0.00006 -0.00124 3.08897 D20 -3.08316 -0.00000 -0.00001 -0.00001 -0.00002 -3.08318 D21 0.02175 0.00001 0.00048 -0.00012 0.00036 0.02211 D22 0.10147 -0.00001 -0.00017 -0.00003 -0.00019 0.10127 D23 -3.07681 -0.00000 0.00033 -0.00014 0.00019 -3.07662 D24 -3.11189 -0.00000 0.00042 -0.00005 0.00037 -3.11152 D25 0.01184 0.00000 0.00045 0.00000 0.00045 0.01230 D26 -0.01504 0.00001 0.00058 -0.00003 0.00054 -0.01450 D27 3.10870 0.00001 0.00061 0.00002 0.00062 3.10932 D28 -0.16984 0.00000 -0.00032 0.00002 -0.00030 -0.17014 D29 -2.48438 -0.00001 -0.00083 -0.00003 -0.00086 -2.48524 D30 1.91092 0.00001 -0.00066 0.00008 -0.00059 1.91033 D31 3.00834 -0.00001 -0.00080 0.00013 -0.00067 3.00767 D32 0.69380 -0.00002 -0.00132 0.00008 -0.00123 0.69257 D33 -1.19408 -0.00000 -0.00115 0.00018 -0.00096 -1.19504 D34 0.15771 0.00000 0.00041 0.00003 0.00043 0.15814 D35 -3.01459 0.00001 0.00045 0.00003 0.00047 -3.01412 D36 2.47063 0.00000 0.00102 0.00005 0.00107 2.47171 D37 -0.70167 0.00000 0.00106 0.00005 0.00112 -0.70055 D38 -1.91875 -0.00001 0.00071 -0.00010 0.00061 -1.91815 D39 1.19213 -0.00000 0.00075 -0.00010 0.00065 1.19278 D40 -0.45163 -0.00000 0.00279 -0.00001 0.00278 -0.44886 D41 2.73330 0.00003 0.00326 0.00002 0.00328 2.73658 D42 -2.80042 -0.00002 0.00230 -0.00008 0.00222 -2.79819 D43 0.38452 0.00001 0.00278 -0.00005 0.00273 0.38724 D44 1.51037 -0.00001 0.00263 0.00002 0.00265 1.51302 D45 -1.58789 0.00002 0.00311 0.00005 0.00316 -1.58473 D46 -0.07931 -0.00000 0.00000 -0.00009 -0.00008 -0.07939 D47 3.10434 -0.00001 -0.00005 -0.00028 -0.00033 3.10401 D48 3.09427 -0.00001 -0.00004 -0.00008 -0.00012 3.09415 D49 -0.00526 -0.00001 -0.00009 -0.00028 -0.00037 -0.00563 D50 0.00431 0.00000 -0.00050 0.00010 -0.00040 0.00390 D51 -3.11933 -0.00000 -0.00053 0.00004 -0.00049 -3.11982 D52 3.10441 0.00001 -0.00045 0.00029 -0.00016 3.10424 D53 -0.01923 0.00000 -0.00048 0.00024 -0.00024 -0.01948 D54 -0.43161 -0.00000 0.00022 0.00006 0.00028 -0.43133 D55 -2.64920 0.00000 0.00028 0.00016 0.00044 -2.64876 D56 1.66443 -0.00000 0.00029 0.00009 0.00038 1.66480 D57 2.69217 0.00000 0.00025 0.00011 0.00036 2.69254 D58 0.47459 0.00001 0.00031 0.00021 0.00052 0.47511 D59 -1.49497 -0.00000 0.00032 0.00014 0.00046 -1.49451 D60 0.90226 -0.00000 -0.00010 -0.00005 -0.00016 0.90210 D61 -1.22710 0.00000 -0.00008 -0.00003 -0.00011 -1.22721 D62 3.02833 -0.00000 -0.00014 -0.00006 -0.00019 3.02814 D63 3.10006 -0.00001 -0.00015 -0.00023 -0.00038 3.09967 D64 0.97069 -0.00001 -0.00013 -0.00021 -0.00034 0.97036 D65 -1.05705 -0.00001 -0.00018 -0.00024 -0.00042 -1.05747 D66 -1.15579 -0.00000 -0.00019 -0.00009 -0.00028 -1.15607 D67 2.99804 0.00000 -0.00016 -0.00007 -0.00023 2.99780 D68 0.97029 -0.00000 -0.00022 -0.00010 -0.00032 0.96997 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007176 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-1.693007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047872 0.139915 -0.005678 2 6 0 -0.136603 -0.145967 1.476562 3 6 0 1.180259 -0.169266 2.250291 4 6 0 1.131196 -0.393186 3.599631 5 6 0 2.352062 -0.356746 4.419538 6 6 0 3.638378 -0.291126 3.695423 7 6 0 3.658406 -0.081785 2.349916 8 6 0 2.445003 -0.018008 1.597616 9 6 0 2.490623 0.184217 0.121671 10 6 0 1.262664 -0.370413 -0.621618 11 1 0 1.290158 -1.466328 -0.596480 12 1 0 1.322428 -0.079059 -1.673554 13 1 0 3.431801 -0.206513 -0.282617 14 1 0 2.547485 1.280201 -0.027334 15 1 0 4.605089 0.001072 1.824435 16 1 0 4.551259 -0.385466 4.274948 17 7 0 2.348570 -1.457640 5.566086 18 8 0 1.253501 -1.819007 5.936648 19 8 0 3.442567 -1.780461 5.977477 20 1 0 2.285261 0.560297 5.041806 21 1 0 0.171329 -0.567835 4.080246 22 8 0 -1.169225 -0.334688 2.080422 23 1 0 -0.928355 -0.291968 -0.489126 24 1 0 -0.124901 1.231542 -0.131013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512163 0.000000 3 C 2.587140 1.527522 0.000000 4 C 3.830490 2.485126 1.368673 0.000000 5 C 5.058546 3.859920 2.472631 1.471084 0.000000 6 C 5.241411 4.381198 2.854051 2.511086 1.477585 7 C 4.397098 3.894735 2.481691 2.836468 2.462818 8 C 2.968151 2.587608 1.431237 2.423822 2.843699 9 C 2.542074 2.974402 2.524485 3.778577 4.333993 10 C 1.535358 2.531933 2.880123 4.223357 5.157541 11 H 2.172416 2.841919 3.130264 4.334080 5.245879 12 H 2.169674 3.472245 3.927456 5.285994 6.185711 13 H 3.507825 3.978930 3.389167 4.516578 4.826869 14 H 2.834890 3.391163 3.026192 4.238039 4.742621 15 H 5.001864 4.756709 3.455405 3.921058 3.455245 16 H 6.304903 5.464831 3.938226 3.486107 2.204132 17 N 6.272135 4.961933 3.744243 2.545979 1.589514 18 O 6.390789 4.962239 4.039336 2.740360 2.376272 19 O 7.188126 5.978316 4.648215 3.594596 2.375571 20 H 5.576497 4.367516 3.089636 2.078669 1.110247 21 H 4.152557 2.655553 2.127330 1.087584 2.217042 22 O 2.415469 1.211020 2.361418 2.757418 4.227459 23 H 1.093387 2.124175 3.459150 4.579294 5.904262 24 H 1.101495 2.117065 3.055538 4.258547 5.418996 6 7 8 9 10 6 C 0.000000 7 C 1.361842 0.000000 8 C 2.428895 1.429115 0.000000 9 C 3.783516 2.529733 1.490433 0.000000 10 C 4.928199 3.827910 2.539117 1.538822 0.000000 11 H 5.031467 4.025767 2.871472 2.163598 1.096548 12 H 5.851027 4.652431 3.458968 2.157968 1.093174 13 H 3.984298 2.645210 2.131802 1.096328 2.201577 14 H 4.185455 2.956428 2.082382 1.107528 2.174503 15 H 2.126148 1.085911 2.172045 2.721014 4.158483 16 H 1.085404 2.143632 3.426288 4.671239 5.898427 17 N 2.554162 3.735291 4.222629 5.688368 6.375652 18 O 3.611807 4.654692 4.846697 6.273543 6.716350 19 O 2.732075 4.011395 4.825407 6.249530 7.091422 20 H 2.090119 3.089348 3.496055 4.938759 5.829777 21 H 3.499299 3.923009 3.411064 4.649196 4.830892 22 O 5.071802 4.841757 3.660059 4.183355 3.635434 23 H 6.193989 5.398399 3.976065 3.505601 2.196423 24 H 5.578745 4.710971 3.339752 2.828728 2.175383 11 12 13 14 15 11 H 0.000000 12 H 1.756601 0.000000 13 H 2.504452 2.529903 0.000000 14 H 3.073796 2.461381 1.748572 0.000000 15 H 4.359226 4.797730 2.420612 3.049418 0.000000 16 H 5.961028 6.775243 4.696447 5.029830 2.481396 17 N 6.252802 7.440823 6.078325 6.230706 4.606482 18 O 6.542743 7.806878 6.784127 6.844601 5.608576 19 O 6.924482 8.119608 6.454936 6.799013 4.666163 20 H 6.073525 6.814095 5.500185 5.126715 4.005722 21 H 4.891915 5.888136 5.458553 5.092501 5.007052 22 O 3.807227 4.512873 5.173956 4.567761 5.789729 23 H 2.512458 2.552298 4.365880 3.842712 6.004785 24 H 3.081810 2.488347 3.839416 2.674840 5.264089 16 17 18 19 20 16 H 0.000000 17 N 2.769194 0.000000 18 O 3.961249 1.211230 0.000000 19 O 2.464511 1.212553 2.189786 0.000000 20 H 2.572409 2.085893 2.743421 2.773803 0.000000 21 H 4.388047 2.782060 2.486515 3.971265 2.581858 22 O 6.127191 5.077968 4.789915 6.208537 4.637269 23 H 7.261633 6.983024 6.955783 7.945913 6.453286 24 H 6.625231 6.768065 6.929816 7.688474 5.746086 21 22 23 24 21 H 0.000000 22 O 2.418830 0.000000 23 H 4.707926 2.581166 0.000000 24 H 4.589140 2.904157 1.759223 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.228183 -0.744801 -0.005091 2 6 0 1.830440 -1.309969 -0.121438 3 6 0 0.688947 -0.300091 -0.223737 4 6 0 -0.585409 -0.779618 -0.362805 5 6 0 -1.724593 0.134074 -0.540332 6 6 0 -1.460543 1.573921 -0.339400 7 6 0 -0.183658 2.022869 -0.188983 8 6 0 0.913978 1.109908 -0.125223 9 6 0 2.300728 1.620931 0.067572 10 6 0 3.253234 0.606154 0.724030 11 1 0 2.970391 0.473318 1.775112 12 1 0 4.266491 1.016434 0.721168 13 1 0 2.278228 2.576444 0.604622 14 1 0 2.670048 1.870377 -0.946329 15 1 0 0.011752 3.085099 -0.076350 16 1 0 -2.309380 2.250332 -0.346231 17 7 0 -3.028231 -0.363035 0.221221 18 8 0 -3.097178 -1.557682 0.408688 19 8 0 -3.833543 0.503017 0.489013 20 1 0 -2.064435 0.012080 -1.590224 21 1 0 -0.756373 -1.853598 -0.376055 22 8 0 1.566612 -2.491350 -0.157534 23 1 0 3.857868 -1.491908 0.485647 24 1 0 3.618057 -0.629472 -1.028803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3580716 0.4588557 0.3579289 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 864.5651445503 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= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000055 -0.000000 0.000013 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) = -667.105237368 A.U. after 9 cycles NFock= 9 Conv=0.97D-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 -0.000029215 0.000024198 -0.000003720 2 6 0.000169997 -0.000007198 0.000049392 3 6 -0.000125882 -0.000000502 -0.000043740 4 6 0.000028134 0.000006071 -0.000001513 5 6 -0.000020331 0.000033770 -0.000052476 6 6 0.000003023 -0.000008978 0.000024106 7 6 0.000046125 -0.000011418 0.000019951 8 6 -0.000044080 0.000000224 -0.000009530 9 6 0.000010135 0.000007079 -0.000018307 10 6 0.000013237 -0.000007389 -0.000000637 11 1 -0.000000770 0.000002441 -0.000000058 12 1 -0.000001750 -0.000000147 0.000001529 13 1 -0.000001699 -0.000002272 0.000005352 14 1 0.000000639 -0.000004553 0.000002320 15 1 -0.000005530 0.000007338 -0.000004085 16 1 -0.000001444 0.000000240 0.000000422 17 7 0.000048305 -0.000022625 0.000023169 18 8 -0.000037228 -0.000007555 0.000005190 19 8 -0.000015276 0.000012691 -0.000016014 20 1 0.000004269 -0.000001830 0.000002840 21 1 0.000002176 0.000000316 0.000002017 22 8 -0.000051843 -0.000014185 0.000014074 23 1 0.000003315 -0.000000840 0.000003600 24 1 0.000005693 -0.000004878 -0.000003881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169997 RMS 0.000031341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115818 RMS 0.000013725 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 11 12 13 14 15 16 17 18 DE= -2.15D-07 DEPred=-1.69D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 9.07D-03 DXMaxT set to 1.79D+00 ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00111 0.00248 0.00636 0.00691 0.01127 Eigenvalues --- 0.01377 0.01640 0.01725 0.02033 0.02317 Eigenvalues --- 0.02634 0.02777 0.03301 0.03540 0.03733 Eigenvalues --- 0.04356 0.05002 0.05344 0.05593 0.05989 Eigenvalues --- 0.06948 0.07745 0.08145 0.08222 0.09465 Eigenvalues --- 0.09725 0.10823 0.12398 0.15130 0.15932 Eigenvalues --- 0.15975 0.17194 0.19121 0.19712 0.20314 Eigenvalues --- 0.20804 0.22424 0.23510 0.24187 0.24706 Eigenvalues --- 0.26445 0.27697 0.28374 0.28806 0.29490 Eigenvalues --- 0.30466 0.31029 0.31402 0.31676 0.31834 Eigenvalues --- 0.31853 0.31907 0.31973 0.32014 0.32281 Eigenvalues --- 0.33242 0.33311 0.34359 0.38365 0.47210 Eigenvalues --- 0.51264 0.53239 0.56538 0.91885 0.95141 Eigenvalues --- 1.04260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.01097912D-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. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97253 0.16859 -0.11019 -0.07827 0.04734 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038245 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85757 0.00001 -0.00002 0.00003 0.00000 2.85758 R2 2.90141 0.00001 0.00002 0.00004 0.00006 2.90146 R3 2.06620 -0.00000 -0.00001 -0.00001 -0.00001 2.06619 R4 2.08152 -0.00000 0.00000 -0.00002 -0.00001 2.08151 R5 2.88660 -0.00012 0.00009 -0.00036 -0.00027 2.88633 R6 2.28850 0.00005 -0.00001 0.00007 0.00006 2.28856 R7 2.58642 -0.00002 -0.00001 -0.00000 -0.00001 2.58641 R8 2.70465 0.00001 -0.00001 -0.00001 -0.00002 2.70463 R9 2.77995 -0.00002 -0.00004 -0.00002 -0.00006 2.77988 R10 2.05524 -0.00000 -0.00000 0.00000 -0.00000 2.05523 R11 2.79223 -0.00001 -0.00003 -0.00000 -0.00004 2.79219 R12 3.00375 0.00002 -0.00000 0.00010 0.00009 3.00384 R13 2.09806 -0.00000 0.00002 -0.00000 0.00002 2.09808 R14 2.57351 0.00000 0.00002 0.00000 0.00003 2.57353 R15 2.05112 -0.00000 0.00001 -0.00001 -0.00000 2.05111 R16 2.70064 0.00004 -0.00007 0.00010 0.00002 2.70066 R17 2.05207 -0.00000 0.00000 -0.00001 -0.00000 2.05207 R18 2.81651 0.00000 0.00003 0.00005 0.00007 2.81659 R19 2.90795 -0.00001 -0.00001 -0.00000 -0.00001 2.90794 R20 2.07176 -0.00000 0.00001 -0.00001 -0.00000 2.07176 R21 2.09292 -0.00000 -0.00001 -0.00002 -0.00003 2.09289 R22 2.07218 -0.00000 -0.00000 -0.00001 -0.00001 2.07217 R23 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06580 R24 2.28889 0.00004 -0.00002 0.00005 0.00003 2.28892 R25 2.29139 -0.00002 0.00001 -0.00003 -0.00002 2.29138 A1 1.96111 -0.00001 -0.00007 -0.00005 -0.00013 1.96099 A2 1.88755 0.00000 0.00003 -0.00003 -0.00000 1.88755 A3 1.87003 0.00001 0.00002 0.00008 0.00010 1.87013 A4 1.95918 0.00000 0.00002 -0.00001 0.00000 1.95918 A5 1.92138 0.00000 -0.00003 -0.00000 -0.00003 1.92135 A6 1.85963 0.00000 0.00004 0.00003 0.00007 1.85970 A7 2.03622 0.00002 -0.00005 0.00006 0.00001 2.03623 A8 2.17519 -0.00002 0.00006 -0.00011 -0.00005 2.17514 A9 2.07162 0.00001 -0.00001 0.00006 0.00004 2.07166 A10 2.06118 0.00001 -0.00003 0.00006 0.00003 2.06121 A11 2.12846 0.00001 0.00000 0.00001 0.00001 2.12847 A12 2.09272 -0.00001 0.00003 -0.00007 -0.00004 2.09268 A13 2.11259 0.00001 -0.00005 0.00004 -0.00000 2.11259 A14 2.08700 -0.00000 -0.00002 0.00000 -0.00002 2.08698 A15 2.08304 -0.00001 0.00007 -0.00005 0.00003 2.08306 A16 2.03806 0.00002 0.00004 0.00005 0.00009 2.03815 A17 1.96389 -0.00001 0.00012 -0.00010 0.00002 1.96391 A18 1.85762 -0.00000 -0.00003 0.00010 0.00007 1.85769 A19 1.96727 -0.00001 -0.00004 -0.00004 -0.00008 1.96719 A20 1.86541 -0.00000 -0.00007 0.00001 -0.00005 1.86536 A21 1.73925 0.00000 -0.00004 -0.00002 -0.00006 1.73919 A22 2.09881 -0.00001 -0.00003 -0.00006 -0.00009 2.09872 A23 2.05631 0.00001 -0.00003 0.00004 0.00001 2.05632 A24 2.12765 0.00001 0.00006 0.00002 0.00008 2.12772 A25 2.11118 -0.00001 0.00001 -0.00000 0.00001 2.11119 A26 2.09746 0.00001 -0.00006 0.00006 0.00000 2.09746 A27 2.07380 -0.00000 0.00005 -0.00005 -0.00000 2.07380 A28 2.10078 0.00000 -0.00001 0.00004 0.00003 2.10081 A29 2.08630 0.00000 -0.00000 0.00004 0.00004 2.08634 A30 2.09597 -0.00001 0.00001 -0.00008 -0.00007 2.09589 A31 1.98778 -0.00002 0.00002 -0.00004 -0.00002 1.98776 A32 1.92101 0.00000 -0.00001 -0.00005 -0.00006 1.92095 A33 1.84322 0.00000 -0.00001 0.00003 0.00002 1.84324 A34 1.95895 0.00001 -0.00002 0.00002 0.00000 1.95895 A35 1.90991 0.00001 0.00001 0.00002 0.00003 1.90994 A36 1.83278 -0.00000 -0.00000 0.00004 0.00004 1.83282 A37 1.94718 -0.00001 -0.00001 -0.00001 -0.00002 1.94716 A38 1.92239 -0.00000 -0.00001 -0.00001 -0.00002 1.92237 A39 1.92209 0.00000 -0.00000 -0.00001 -0.00001 1.92208 A40 1.90618 0.00000 0.00002 0.00000 0.00002 1.90621 A41 1.90193 0.00000 0.00000 0.00002 0.00003 1.90196 A42 1.86195 -0.00000 0.00000 0.00001 0.00001 1.86196 A43 2.01451 -0.00000 0.00004 -0.00002 0.00003 2.01454 A44 2.01212 -0.00001 -0.00006 -0.00001 -0.00008 2.01204 A45 2.25554 0.00002 0.00001 0.00003 0.00005 2.25558 D1 0.54082 0.00001 0.00044 0.00015 0.00059 0.54141 D2 -2.62023 0.00000 0.00046 0.00012 0.00058 -2.61965 D3 2.71300 0.00000 0.00044 0.00007 0.00051 2.71351 D4 -0.44804 -0.00000 0.00046 0.00004 0.00050 -0.44755 D5 -1.57166 0.00001 0.00051 0.00013 0.00064 -1.57102 D6 1.55048 0.00000 0.00052 0.00010 0.00063 1.55111 D7 -0.95275 -0.00000 -0.00022 -0.00003 -0.00026 -0.95301 D8 1.16719 -0.00000 -0.00021 -0.00005 -0.00026 1.16693 D9 -3.06710 -0.00000 -0.00022 -0.00005 -0.00027 -3.06737 D10 -3.08481 0.00000 -0.00022 0.00006 -0.00017 -3.08497 D11 -0.96487 0.00000 -0.00021 0.00004 -0.00017 -0.96504 D12 1.08403 0.00000 -0.00022 0.00004 -0.00018 1.08385 D13 1.12998 0.00000 -0.00026 0.00003 -0.00023 1.12975 D14 -3.03326 0.00000 -0.00025 0.00001 -0.00024 -3.03350 D15 -0.98436 0.00000 -0.00025 0.00001 -0.00025 -0.98461 D16 3.11451 -0.00001 -0.00050 -0.00013 -0.00063 3.11388 D17 -0.07087 -0.00000 -0.00043 -0.00013 -0.00057 -0.07144 D18 -0.00884 -0.00000 -0.00052 -0.00010 -0.00062 -0.00946 D19 3.08897 -0.00000 -0.00045 -0.00010 -0.00055 3.08841 D20 -3.08318 -0.00000 -0.00009 -0.00003 -0.00012 -3.08330 D21 0.02211 -0.00000 0.00017 -0.00005 0.00012 0.02223 D22 0.10127 -0.00000 -0.00016 -0.00003 -0.00018 0.10109 D23 -3.07662 -0.00000 0.00011 -0.00005 0.00005 -3.07657 D24 -3.11152 0.00000 0.00020 -0.00003 0.00017 -3.11135 D25 0.01230 0.00000 0.00015 -0.00000 0.00014 0.01244 D26 -0.01450 0.00000 0.00027 -0.00002 0.00024 -0.01425 D27 3.10932 0.00000 0.00021 -0.00000 0.00021 3.10953 D28 -0.17014 -0.00000 -0.00002 0.00003 0.00001 -0.17013 D29 -2.48524 0.00000 -0.00012 0.00014 0.00002 -2.48521 D30 1.91033 0.00000 -0.00011 0.00016 0.00005 1.91039 D31 3.00767 -0.00000 -0.00028 0.00006 -0.00022 3.00745 D32 0.69257 0.00000 -0.00038 0.00017 -0.00021 0.69236 D33 -1.19504 0.00000 -0.00036 0.00018 -0.00018 -1.19522 D34 0.15814 0.00000 0.00008 0.00000 0.00008 0.15822 D35 -3.01412 0.00000 0.00010 -0.00002 0.00008 -3.01404 D36 2.47171 -0.00000 0.00026 -0.00014 0.00012 2.47182 D37 -0.70055 -0.00000 0.00027 -0.00016 0.00011 -0.70044 D38 -1.91815 -0.00000 0.00015 -0.00017 -0.00002 -1.91817 D39 1.19278 -0.00001 0.00017 -0.00019 -0.00002 1.19276 D40 -0.44886 0.00000 0.00112 -0.00005 0.00108 -0.44778 D41 2.73658 0.00000 0.00132 -0.00015 0.00117 2.73775 D42 -2.79819 -0.00000 0.00099 0.00002 0.00101 -2.79718 D43 0.38724 -0.00001 0.00119 -0.00009 0.00110 0.38834 D44 1.51302 0.00000 0.00111 0.00002 0.00113 1.51415 D45 -1.58473 0.00000 0.00130 -0.00008 0.00122 -1.58351 D46 -0.07939 -0.00000 0.00003 -0.00005 -0.00002 -0.07941 D47 3.10401 -0.00000 0.00001 -0.00017 -0.00017 3.10384 D48 3.09415 -0.00000 0.00002 -0.00003 -0.00001 3.09414 D49 -0.00563 -0.00000 -0.00001 -0.00015 -0.00016 -0.00580 D50 0.00390 -0.00000 -0.00021 0.00007 -0.00014 0.00376 D51 -3.11982 0.00000 -0.00015 0.00004 -0.00011 -3.11993 D52 3.10424 0.00000 -0.00018 0.00019 0.00001 3.10425 D53 -0.01948 0.00000 -0.00013 0.00017 0.00004 -0.01944 D54 -0.43133 0.00000 0.00010 0.00011 0.00020 -0.43113 D55 -2.64876 0.00000 0.00011 0.00016 0.00027 -2.64849 D56 1.66480 -0.00000 0.00012 0.00012 0.00024 1.66504 D57 2.69254 -0.00000 0.00004 0.00013 0.00017 2.69271 D58 0.47511 0.00000 0.00005 0.00018 0.00024 0.47535 D59 -1.49451 -0.00000 0.00006 0.00015 0.00021 -1.49430 D60 0.90210 -0.00000 -0.00005 -0.00010 -0.00016 0.90195 D61 -1.22721 -0.00000 -0.00004 -0.00008 -0.00012 -1.22734 D62 3.02814 -0.00000 -0.00006 -0.00010 -0.00016 3.02798 D63 3.09967 -0.00001 -0.00006 -0.00019 -0.00025 3.09942 D64 0.97036 -0.00000 -0.00005 -0.00017 -0.00022 0.97014 D65 -1.05747 -0.00000 -0.00007 -0.00019 -0.00026 -1.05774 D66 -1.15607 -0.00000 -0.00007 -0.00012 -0.00019 -1.15626 D67 2.99780 0.00000 -0.00006 -0.00010 -0.00016 2.99765 D68 0.96997 0.00000 -0.00008 -0.00012 -0.00020 0.96977 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002282 0.001800 NO RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-4.868304D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047874 0.140164 -0.005567 2 6 0 -0.136521 -0.146329 1.476562 3 6 0 1.180208 -0.169446 2.250241 4 6 0 1.131178 -0.393153 3.599613 5 6 0 2.352052 -0.356667 4.419448 6 6 0 3.638390 -0.291225 3.695397 7 6 0 3.658383 -0.081970 2.349862 8 6 0 2.444949 -0.018156 1.597590 9 6 0 2.490637 0.184118 0.121614 10 6 0 1.262578 -0.370254 -0.621691 11 1 0 1.289908 -1.466173 -0.596704 12 1 0 1.322289 -0.078754 -1.673588 13 1 0 3.431737 -0.206855 -0.282617 14 1 0 2.547754 1.280076 -0.027370 15 1 0 4.605048 0.000926 1.824361 16 1 0 4.551240 -0.385612 4.274963 17 7 0 2.348574 -1.457432 5.566189 18 8 0 1.253513 -1.819578 5.936068 19 8 0 3.442549 -1.779253 5.978394 20 1 0 2.285375 0.560441 5.041654 21 1 0 0.171332 -0.567883 4.080238 22 8 0 -1.169145 -0.335650 2.080295 23 1 0 -0.928445 -0.291400 -0.489122 24 1 0 -0.124623 1.231844 -0.130536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512165 0.000000 3 C 2.587028 1.527380 0.000000 4 C 3.830394 2.485021 1.368668 0.000000 5 C 5.058383 3.859769 2.472595 1.471051 0.000000 6 C 5.241353 4.381116 2.854114 2.511110 1.477565 7 C 4.397014 3.894623 2.481718 2.836454 2.462751 8 C 2.968054 2.587482 1.431227 2.423780 2.843607 9 C 2.542075 2.974398 2.524537 3.778604 4.333940 10 C 1.535388 2.531854 2.880122 4.223411 5.157540 11 H 2.172423 2.841676 3.130277 4.334241 5.246040 12 H 2.169692 3.472195 3.927449 5.286021 6.185688 13 H 3.507829 3.978799 3.389123 4.516523 4.826756 14 H 2.834988 3.391427 3.026352 4.238088 4.742511 15 H 5.001770 4.756588 3.455420 3.921044 3.455190 16 H 6.304857 5.464742 3.938284 3.486112 2.204120 17 N 6.272141 4.961828 3.744262 2.546009 1.589564 18 O 6.390401 4.961769 4.039013 2.740196 2.376349 19 O 7.188533 5.978518 4.648525 3.594761 2.375553 20 H 5.576300 4.367492 3.089678 2.078700 1.110258 21 H 4.152492 2.655487 2.127315 1.087583 2.217028 22 O 2.415465 1.211053 2.361348 2.757376 4.227399 23 H 1.093379 2.124171 3.459105 4.579319 5.904234 24 H 1.101487 2.117136 3.055209 4.258129 5.418453 6 7 8 9 10 6 C 0.000000 7 C 1.361856 0.000000 8 C 2.428922 1.429128 0.000000 9 C 3.783545 2.529728 1.490473 0.000000 10 C 4.928284 3.827939 2.539130 1.538818 0.000000 11 H 5.031700 4.025909 2.871551 2.163607 1.096545 12 H 5.851109 4.652472 3.458995 2.157983 1.093172 13 H 3.984271 2.645167 2.131792 1.096326 2.201572 14 H 4.185387 2.956331 2.082419 1.107511 2.174507 15 H 2.126160 1.085909 2.172054 2.720963 4.158492 16 H 1.085403 2.143690 3.426341 4.671293 5.898538 17 N 2.554120 3.735272 4.222628 5.688433 6.375830 18 O 3.611663 4.654412 4.846342 6.273209 6.716012 19 O 2.732152 4.011683 4.825776 6.250027 7.092156 20 H 2.090070 3.089269 3.495971 4.938678 5.829732 21 H 3.499305 3.922988 3.411022 4.649235 4.830943 22 O 5.071777 4.841699 3.659984 4.183372 3.635272 23 H 6.194045 5.398396 3.976031 3.505602 2.196446 24 H 5.578331 4.710586 3.339404 2.828586 2.175380 11 12 13 14 15 11 H 0.000000 12 H 1.756604 0.000000 13 H 2.504389 2.530016 0.000000 14 H 3.073792 2.461345 1.748582 0.000000 15 H 4.359368 4.797760 2.420576 3.049195 0.000000 16 H 5.961295 6.775363 4.696464 5.029765 2.481482 17 N 6.253168 7.440994 6.078299 6.230692 4.606491 18 O 6.542425 7.806540 6.783625 6.844377 5.608311 19 O 6.925591 8.120347 6.455448 6.799217 4.666523 20 H 6.073648 6.813999 5.500068 5.126569 4.005610 21 H 4.892027 5.888163 5.458487 5.092619 5.007031 22 O 3.806751 4.512747 5.173786 4.568168 5.789654 23 H 2.512520 2.552251 4.365888 3.842748 6.004765 24 H 3.081803 2.488420 3.839360 2.674803 5.263703 16 17 18 19 20 16 H 0.000000 17 N 2.769080 0.000000 18 O 3.961128 1.211247 0.000000 19 O 2.464368 1.212544 2.189816 0.000000 20 H 2.572348 2.085892 2.743941 2.773212 0.000000 21 H 4.388022 2.782038 2.486355 3.971307 2.581979 22 O 6.127142 5.077815 4.789394 6.208614 4.637492 23 H 7.261703 6.983214 6.955525 7.946576 6.453197 24 H 6.624823 6.767687 6.929222 7.688332 5.745469 21 22 23 24 21 H 0.000000 22 O 2.418798 0.000000 23 H 4.707972 2.581046 0.000000 24 H 4.588815 2.904452 1.759257 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.228158 -0.744769 -0.005740 2 6 0 1.830346 -1.309899 -0.121468 3 6 0 0.688969 -0.300098 -0.223687 4 6 0 -0.585384 -0.779558 -0.362962 5 6 0 -1.724512 0.134191 -0.540280 6 6 0 -1.460566 1.573983 -0.338961 7 6 0 -0.183656 2.022877 -0.188465 8 6 0 0.913984 1.109880 -0.124982 9 6 0 2.300761 1.620961 0.067773 10 6 0 3.253424 0.606023 0.723741 11 1 0 2.970845 0.472893 1.774853 12 1 0 4.266693 1.016269 0.720728 13 1 0 2.278207 2.576257 0.605203 14 1 0 2.669903 1.870815 -0.946076 15 1 0 0.011787 3.085084 -0.075696 16 1 0 -2.309445 2.250341 -0.345584 17 7 0 -3.028247 -0.363084 0.221102 18 8 0 -3.096727 -1.557660 0.409296 19 8 0 -3.834059 0.502790 0.487920 20 1 0 -2.064392 0.012522 -1.590209 21 1 0 -0.756376 -1.853531 -0.376310 22 8 0 1.566503 -2.491324 -0.157139 23 1 0 3.858081 -1.491964 0.484541 24 1 0 3.617548 -0.629098 -1.029590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3581917 0.4588555 0.3579251 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 864.5697381039 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= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000023 -0.000003 -0.000005 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) = -667.105237423 A.U. after 8 cycles NFock= 8 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 -0.000009326 0.000006688 -0.000004668 2 6 0.000083796 0.000002845 0.000030308 3 6 -0.000084115 0.000005894 -0.000016563 4 6 0.000023234 -0.000014863 -0.000005777 5 6 -0.000016832 0.000030298 -0.000015155 6 6 -0.000007179 -0.000007363 -0.000003232 7 6 0.000041222 -0.000003544 0.000029199 8 6 -0.000017836 0.000005701 -0.000031129 9 6 0.000001012 -0.000010311 0.000002393 10 6 0.000002578 0.000000470 -0.000000620 11 1 0.000000500 0.000000367 -0.000000861 12 1 0.000000385 -0.000000093 0.000000492 13 1 0.000000226 0.000000469 0.000001307 14 1 0.000002022 0.000002303 0.000001751 15 1 -0.000004928 0.000001015 -0.000006422 16 1 -0.000000197 0.000003944 -0.000000834 17 7 0.000020083 -0.000008329 0.000025354 18 8 -0.000007356 -0.000006424 0.000001249 19 8 -0.000016178 0.000001948 -0.000013200 20 1 0.000001171 -0.000006120 0.000000054 21 1 0.000002705 0.000006638 0.000003756 22 8 -0.000018661 -0.000009622 0.000002188 23 1 0.000001249 -0.000000237 0.000001285 24 1 0.000002427 -0.000001673 -0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084115 RMS 0.000018313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062643 RMS 0.000007642 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 10 11 12 13 14 15 16 17 18 19 DE= -5.54D-08 DEPred=-4.87D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.57D-03 DXMaxT set to 1.79D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00107 0.00228 0.00635 0.00662 0.01135 Eigenvalues --- 0.01376 0.01648 0.01732 0.02071 0.02379 Eigenvalues --- 0.02664 0.02819 0.03295 0.03535 0.03751 Eigenvalues --- 0.04364 0.05003 0.05239 0.05592 0.05978 Eigenvalues --- 0.06983 0.07828 0.08144 0.08224 0.09450 Eigenvalues --- 0.09732 0.10777 0.12399 0.15088 0.15889 Eigenvalues --- 0.15977 0.17467 0.17574 0.19169 0.20318 Eigenvalues --- 0.21171 0.22431 0.22806 0.23745 0.24807 Eigenvalues --- 0.26659 0.27643 0.28400 0.29017 0.29583 Eigenvalues --- 0.30401 0.31411 0.31467 0.31743 0.31837 Eigenvalues --- 0.31852 0.31918 0.31985 0.32019 0.32481 Eigenvalues --- 0.33245 0.33313 0.34418 0.35454 0.46428 Eigenvalues --- 0.49088 0.53286 0.56281 0.92381 0.94253 Eigenvalues --- 1.03740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.37753432D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73004 0.41265 -0.14269 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018773 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85758 0.00001 -0.00001 0.00002 0.00002 2.85759 R2 2.90146 0.00000 0.00000 0.00003 0.00003 2.90149 R3 2.06619 -0.00000 0.00000 -0.00001 -0.00001 2.06618 R4 2.08151 -0.00000 0.00000 -0.00001 -0.00001 2.08150 R5 2.88633 -0.00006 0.00004 -0.00029 -0.00025 2.88608 R6 2.28856 0.00002 -0.00001 0.00005 0.00005 2.28860 R7 2.58641 -0.00000 0.00000 -0.00001 -0.00000 2.58641 R8 2.70463 0.00002 -0.00001 0.00002 0.00001 2.70464 R9 2.77988 -0.00001 0.00001 -0.00007 -0.00006 2.77982 R10 2.05523 -0.00000 -0.00000 -0.00000 -0.00000 2.05523 R11 2.79219 0.00000 0.00000 -0.00001 -0.00001 2.79219 R12 3.00384 0.00002 0.00000 0.00005 0.00005 3.00389 R13 2.09808 -0.00001 0.00001 -0.00001 -0.00000 2.09808 R14 2.57353 -0.00001 0.00001 -0.00001 -0.00000 2.57353 R15 2.05111 -0.00000 -0.00000 -0.00000 -0.00001 2.05111 R16 2.70066 0.00003 -0.00002 0.00010 0.00007 2.70074 R17 2.05207 -0.00000 0.00000 -0.00000 -0.00000 2.05207 R18 2.81659 -0.00001 0.00000 0.00001 0.00002 2.81660 R19 2.90794 -0.00001 -0.00000 -0.00000 -0.00001 2.90794 R20 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07175 R21 2.09289 0.00000 -0.00000 -0.00001 -0.00001 2.09289 R22 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 R23 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R24 2.28892 0.00001 -0.00001 0.00003 0.00003 2.28895 R25 2.29138 -0.00002 0.00001 -0.00003 -0.00002 2.29136 A1 1.96099 -0.00000 -0.00001 -0.00006 -0.00006 1.96092 A2 1.88755 0.00000 0.00001 -0.00002 -0.00001 1.88753 A3 1.87013 0.00000 -0.00000 0.00006 0.00006 1.87019 A4 1.95918 -0.00000 0.00001 -0.00001 -0.00000 1.95918 A5 1.92135 0.00000 -0.00000 -0.00001 -0.00001 1.92134 A6 1.85970 0.00000 0.00000 0.00004 0.00004 1.85974 A7 2.03623 0.00001 -0.00001 0.00003 0.00002 2.03625 A8 2.17514 -0.00001 0.00002 -0.00008 -0.00006 2.17507 A9 2.07166 0.00000 -0.00001 0.00005 0.00004 2.07170 A10 2.06121 0.00001 -0.00001 0.00007 0.00005 2.06126 A11 2.12847 -0.00000 0.00000 -0.00001 -0.00001 2.12847 A12 2.09268 -0.00001 0.00001 -0.00006 -0.00005 2.09263 A13 2.11259 0.00001 -0.00001 0.00005 0.00004 2.11262 A14 2.08698 -0.00000 -0.00000 0.00001 0.00001 2.08699 A15 2.08306 -0.00001 0.00002 -0.00006 -0.00004 2.08302 A16 2.03815 0.00000 -0.00000 0.00004 0.00003 2.03818 A17 1.96391 -0.00000 0.00003 -0.00009 -0.00006 1.96385 A18 1.85769 0.00000 -0.00003 0.00007 0.00004 1.85773 A19 1.96719 -0.00000 0.00003 -0.00004 -0.00000 1.96718 A20 1.86536 -0.00000 -0.00002 0.00002 -0.00001 1.86535 A21 1.73919 0.00000 -0.00003 0.00003 -0.00000 1.73919 A22 2.09872 0.00000 0.00000 -0.00003 -0.00003 2.09869 A23 2.05632 0.00000 -0.00000 0.00002 0.00002 2.05634 A24 2.12772 -0.00000 0.00000 0.00001 0.00001 2.12774 A25 2.11119 -0.00001 0.00000 -0.00001 -0.00000 2.11118 A26 2.09746 0.00001 -0.00002 0.00007 0.00005 2.09752 A27 2.07380 -0.00001 0.00001 -0.00006 -0.00005 2.07375 A28 2.10081 -0.00000 -0.00000 0.00001 0.00001 2.10083 A29 2.08634 0.00000 -0.00001 0.00005 0.00004 2.08638 A30 2.09589 -0.00000 0.00001 -0.00006 -0.00006 2.09584 A31 1.98776 -0.00001 -0.00000 0.00001 0.00001 1.98777 A32 1.92095 0.00000 -0.00000 -0.00002 -0.00003 1.92093 A33 1.84324 -0.00000 0.00001 -0.00003 -0.00002 1.84323 A34 1.95895 0.00000 -0.00000 0.00001 0.00001 1.95896 A35 1.90994 0.00000 -0.00000 0.00001 0.00001 1.90995 A36 1.83282 -0.00000 -0.00000 0.00001 0.00001 1.83282 A37 1.94716 -0.00000 -0.00000 -0.00001 -0.00001 1.94715 A38 1.92237 -0.00000 0.00000 -0.00001 -0.00001 1.92236 A39 1.92208 0.00000 -0.00000 0.00000 0.00000 1.92208 A40 1.90621 0.00000 0.00000 0.00001 0.00001 1.90621 A41 1.90196 0.00000 -0.00000 0.00001 0.00001 1.90197 A42 1.86196 -0.00000 0.00000 0.00000 0.00000 1.86196 A43 2.01454 0.00001 0.00001 -0.00002 -0.00000 2.01454 A44 2.01204 -0.00001 -0.00000 0.00000 0.00000 2.01204 A45 2.25558 0.00000 -0.00001 0.00002 0.00000 2.25559 D1 0.54141 0.00000 0.00003 0.00034 0.00038 0.54179 D2 -2.61965 0.00000 0.00002 0.00037 0.00040 -2.61925 D3 2.71351 0.00000 0.00004 0.00028 0.00032 2.71383 D4 -0.44755 0.00000 0.00003 0.00031 0.00034 -0.44721 D5 -1.57102 0.00000 0.00004 0.00035 0.00039 -1.57063 D6 1.55111 0.00000 0.00004 0.00038 0.00041 1.55152 D7 -0.95301 0.00000 -0.00003 -0.00007 -0.00010 -0.95311 D8 1.16693 -0.00000 -0.00003 -0.00008 -0.00011 1.16682 D9 -3.06737 -0.00000 -0.00003 -0.00009 -0.00011 -3.06748 D10 -3.08497 0.00000 -0.00004 0.00000 -0.00003 -3.08501 D11 -0.96504 0.00000 -0.00004 -0.00000 -0.00004 -0.96508 D12 1.08385 0.00000 -0.00003 -0.00001 -0.00004 1.08381 D13 1.12975 0.00000 -0.00004 -0.00004 -0.00008 1.12967 D14 -3.03350 -0.00000 -0.00004 -0.00004 -0.00008 -3.03358 D15 -0.98461 0.00000 -0.00004 -0.00005 -0.00009 -0.98469 D16 3.11388 -0.00000 -0.00004 -0.00030 -0.00034 3.11354 D17 -0.07144 -0.00000 -0.00004 -0.00035 -0.00038 -0.07182 D18 -0.00946 -0.00000 -0.00003 -0.00032 -0.00036 -0.00981 D19 3.08841 -0.00000 -0.00003 -0.00037 -0.00040 3.08801 D20 -3.08330 0.00000 0.00003 -0.00010 -0.00007 -3.08337 D21 0.02223 -0.00000 0.00002 -0.00006 -0.00004 0.02219 D22 0.10109 0.00000 0.00002 -0.00006 -0.00004 0.10105 D23 -3.07657 -0.00000 0.00001 -0.00001 0.00000 -3.07656 D24 -3.11135 0.00000 0.00001 0.00010 0.00010 -3.11125 D25 0.01244 0.00000 0.00003 0.00005 0.00008 0.01252 D26 -0.01425 -0.00000 0.00001 0.00005 0.00006 -0.01419 D27 3.10953 -0.00000 0.00003 0.00001 0.00004 3.10958 D28 -0.17013 -0.00000 -0.00005 0.00003 -0.00002 -0.17015 D29 -2.48521 0.00000 -0.00013 0.00015 0.00002 -2.48520 D30 1.91039 -0.00000 -0.00010 0.00012 0.00002 1.91041 D31 3.00745 -0.00000 -0.00004 -0.00002 -0.00006 3.00739 D32 0.69236 0.00000 -0.00012 0.00010 -0.00002 0.69234 D33 -1.19522 0.00000 -0.00009 0.00007 -0.00001 -1.19524 D34 0.15822 0.00000 0.00004 0.00000 0.00004 0.15827 D35 -3.01404 0.00000 0.00005 -0.00005 -0.00000 -3.01404 D36 2.47182 -0.00000 0.00012 -0.00014 -0.00002 2.47180 D37 -0.70044 -0.00000 0.00013 -0.00019 -0.00006 -0.70050 D38 -1.91817 -0.00000 0.00009 -0.00012 -0.00003 -1.91820 D39 1.19276 -0.00000 0.00010 -0.00017 -0.00007 1.19268 D40 -0.44778 0.00000 0.00011 -0.00044 -0.00033 -0.44811 D41 2.73775 -0.00001 0.00015 -0.00049 -0.00034 2.73741 D42 -2.79718 0.00000 0.00004 -0.00036 -0.00032 -2.79750 D43 0.38834 -0.00001 0.00009 -0.00041 -0.00032 0.38802 D44 1.51415 0.00000 0.00007 -0.00038 -0.00031 1.51384 D45 -1.58351 -0.00000 0.00012 -0.00043 -0.00031 -1.58382 D46 -0.07941 -0.00000 -0.00001 -0.00001 -0.00001 -0.07942 D47 3.10384 -0.00000 -0.00000 -0.00009 -0.00009 3.10375 D48 3.09414 0.00000 -0.00001 0.00004 0.00003 3.09417 D49 -0.00580 0.00000 -0.00001 -0.00004 -0.00005 -0.00584 D50 0.00376 -0.00000 -0.00002 -0.00002 -0.00003 0.00373 D51 -3.11993 -0.00000 -0.00004 0.00003 -0.00001 -3.11994 D52 3.10425 0.00000 -0.00003 0.00007 0.00004 3.10430 D53 -0.01944 0.00000 -0.00005 0.00011 0.00006 -0.01937 D54 -0.43113 0.00000 -0.00002 0.00021 0.00019 -0.43094 D55 -2.64849 -0.00000 -0.00001 0.00020 0.00019 -2.64830 D56 1.66504 0.00000 -0.00001 0.00021 0.00020 1.66525 D57 2.69271 0.00000 0.00000 0.00016 0.00017 2.69288 D58 0.47535 -0.00000 0.00001 0.00016 0.00017 0.47552 D59 -1.49430 0.00000 0.00001 0.00017 0.00018 -1.49412 D60 0.90195 -0.00000 0.00002 -0.00021 -0.00019 0.90175 D61 -1.22734 -0.00000 0.00002 -0.00019 -0.00017 -1.22751 D62 3.02798 -0.00000 0.00002 -0.00021 -0.00019 3.02779 D63 3.09942 -0.00000 0.00001 -0.00022 -0.00021 3.09921 D64 0.97014 -0.00000 0.00001 -0.00020 -0.00019 0.96994 D65 -1.05774 -0.00000 0.00001 -0.00022 -0.00021 -1.05794 D66 -1.15626 -0.00000 0.00001 -0.00019 -0.00018 -1.15644 D67 2.99765 0.00000 0.00001 -0.00018 -0.00017 2.99748 D68 0.96977 0.00000 0.00001 -0.00019 -0.00018 0.96959 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001310 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-2.164708D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5354 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1015 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5274 -DE/DX = -0.0001 ! ! R6 R(2,22) 1.2111 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3687 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4312 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4711 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0876 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4776 -DE/DX = 0.0 ! ! R12 R(5,17) 1.5896 -DE/DX = 0.0 ! ! R13 R(5,20) 1.1103 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3619 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0854 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4291 -DE/DX = 0.0 ! ! R17 R(7,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,9) 1.4905 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5388 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0963 -DE/DX = 0.0 ! ! R21 R(9,14) 1.1075 -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(17,18) 1.2112 -DE/DX = 0.0 ! ! R25 R(17,19) 1.2125 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.3562 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.1484 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.1508 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.2529 -DE/DX = 0.0 ! ! A5 A(10,1,24) 110.0853 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.5529 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6673 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.6262 -DE/DX = 0.0 ! ! A9 A(3,2,22) 118.6974 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0986 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.9525 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.9016 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0423 -DE/DX = 0.0 ! ! A14 A(3,4,21) 119.5751 -DE/DX = 0.0 ! ! A15 A(5,4,21) 119.3507 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.7771 -DE/DX = 0.0 ! ! A17 A(4,5,17) 112.5236 -DE/DX = 0.0 ! ! A18 A(4,5,20) 106.4377 -DE/DX = 0.0 ! ! A19 A(6,5,17) 112.7116 -DE/DX = 0.0 ! ! A20 A(6,5,20) 106.877 -DE/DX = 0.0 ! ! A21 A(17,5,20) 99.6481 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.2479 -DE/DX = 0.0 ! ! A23 A(5,6,16) 117.8183 -DE/DX = 0.0 ! ! A24 A(7,6,16) 121.9095 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.9623 -DE/DX = 0.0 ! ! A26 A(6,7,15) 120.1758 -DE/DX = 0.0 ! ! A27 A(8,7,15) 118.8199 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.3678 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.5384 -DE/DX = 0.0 ! ! A30 A(7,8,9) 120.0859 -DE/DX = 0.0 ! ! A31 A(8,9,10) 113.8901 -DE/DX = 0.0 ! ! A32 A(8,9,13) 110.0624 -DE/DX = 0.0 ! ! A33 A(8,9,14) 105.6101 -DE/DX = 0.0 ! ! A34 A(10,9,13) 112.2396 -DE/DX = 0.0 ! ! A35 A(10,9,14) 109.4314 -DE/DX = 0.0 ! ! A36 A(13,9,14) 105.0126 -DE/DX = 0.0 ! ! A37 A(1,10,9) 111.5641 -DE/DX = 0.0 ! ! A38 A(1,10,11) 110.1436 -DE/DX = 0.0 ! ! A39 A(1,10,12) 110.1272 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.2175 -DE/DX = 0.0 ! ! A41 A(9,10,12) 108.9742 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.6825 -DE/DX = 0.0 ! ! A43 A(5,17,18) 115.4247 -DE/DX = 0.0 ! ! A44 A(5,17,19) 115.2816 -DE/DX = 0.0 ! ! A45 A(18,17,19) 129.2354 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 31.0204 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -150.0948 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 155.4727 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -25.6426 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -90.0127 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 88.872 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -54.6033 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 66.86 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -175.7471 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -176.756 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -55.2927 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 62.1002 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 64.7299 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -173.8068 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -56.4139 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 178.412 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -4.0933 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) -0.5418 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) 176.9529 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -176.6601 -DE/DX = 0.0 ! ! D21 D(2,3,4,21) 1.2737 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 5.792 -DE/DX = 0.0 ! ! D23 D(8,3,4,21) -176.2742 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.2673 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.7126 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.8167 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 178.1632 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -9.7476 -DE/DX = 0.0 ! ! D29 D(3,4,5,17) -142.3923 -DE/DX = 0.0 ! ! D30 D(3,4,5,20) 109.457 -DE/DX = 0.0 ! ! D31 D(21,4,5,6) 172.314 -DE/DX = 0.0 ! ! D32 D(21,4,5,17) 39.6693 -DE/DX = 0.0 ! ! D33 D(21,4,5,20) -68.4813 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 9.0656 -DE/DX = 0.0 ! ! D35 D(4,5,6,16) -172.6917 -DE/DX = 0.0 ! ! D36 D(17,5,6,7) 141.6251 -DE/DX = 0.0 ! ! D37 D(17,5,6,16) -40.1322 -DE/DX = 0.0 ! ! D38 D(20,5,6,7) -109.9028 -DE/DX = 0.0 ! ! D39 D(20,5,6,16) 68.3399 -DE/DX = 0.0 ! ! D40 D(4,5,17,18) -25.6558 -DE/DX = 0.0 ! ! D41 D(4,5,17,19) 156.8616 -DE/DX = 0.0 ! ! D42 D(6,5,17,18) -160.2668 -DE/DX = 0.0 ! ! D43 D(6,5,17,19) 22.2505 -DE/DX = 0.0 ! ! D44 D(20,5,17,18) 86.7544 -DE/DX = 0.0 ! ! D45 D(20,5,17,19) -90.7283 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) -4.5498 -DE/DX = 0.0 ! ! D47 D(5,6,7,15) 177.837 -DE/DX = 0.0 ! ! D48 D(16,6,7,8) 177.2811 -DE/DX = 0.0 ! ! D49 D(16,6,7,15) -0.3321 -DE/DX = 0.0 ! ! D50 D(6,7,8,3) 0.2157 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) -178.7586 -DE/DX = 0.0 ! ! D52 D(15,7,8,3) 177.8606 -DE/DX = 0.0 ! ! D53 D(15,7,8,9) -1.1137 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -24.7019 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -151.7474 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 95.4 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 154.2809 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 27.2355 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -85.6172 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 51.6777 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -70.3213 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 173.4902 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 177.5837 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 55.5847 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -60.6038 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -66.2485 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 171.7525 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 55.564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047874 0.140164 -0.005567 2 6 0 -0.136521 -0.146329 1.476562 3 6 0 1.180208 -0.169446 2.250241 4 6 0 1.131178 -0.393153 3.599613 5 6 0 2.352052 -0.356667 4.419448 6 6 0 3.638390 -0.291225 3.695397 7 6 0 3.658383 -0.081970 2.349862 8 6 0 2.444949 -0.018156 1.597590 9 6 0 2.490637 0.184118 0.121614 10 6 0 1.262578 -0.370254 -0.621691 11 1 0 1.289908 -1.466173 -0.596704 12 1 0 1.322289 -0.078754 -1.673588 13 1 0 3.431737 -0.206855 -0.282617 14 1 0 2.547754 1.280076 -0.027370 15 1 0 4.605048 0.000926 1.824361 16 1 0 4.551240 -0.385612 4.274963 17 7 0 2.348574 -1.457432 5.566189 18 8 0 1.253513 -1.819578 5.936068 19 8 0 3.442549 -1.779253 5.978394 20 1 0 2.285375 0.560441 5.041654 21 1 0 0.171332 -0.567883 4.080238 22 8 0 -1.169145 -0.335650 2.080295 23 1 0 -0.928445 -0.291400 -0.489122 24 1 0 -0.124623 1.231844 -0.130536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512165 0.000000 3 C 2.587028 1.527380 0.000000 4 C 3.830394 2.485021 1.368668 0.000000 5 C 5.058383 3.859769 2.472595 1.471051 0.000000 6 C 5.241353 4.381116 2.854114 2.511110 1.477565 7 C 4.397014 3.894623 2.481718 2.836454 2.462751 8 C 2.968054 2.587482 1.431227 2.423780 2.843607 9 C 2.542075 2.974398 2.524537 3.778604 4.333940 10 C 1.535388 2.531854 2.880122 4.223411 5.157540 11 H 2.172423 2.841676 3.130277 4.334241 5.246040 12 H 2.169692 3.472195 3.927449 5.286021 6.185688 13 H 3.507829 3.978799 3.389123 4.516523 4.826756 14 H 2.834988 3.391427 3.026352 4.238088 4.742511 15 H 5.001770 4.756588 3.455420 3.921044 3.455190 16 H 6.304857 5.464742 3.938284 3.486112 2.204120 17 N 6.272141 4.961828 3.744262 2.546009 1.589564 18 O 6.390401 4.961769 4.039013 2.740196 2.376349 19 O 7.188533 5.978518 4.648525 3.594761 2.375553 20 H 5.576300 4.367492 3.089678 2.078700 1.110258 21 H 4.152492 2.655487 2.127315 1.087583 2.217028 22 O 2.415465 1.211053 2.361348 2.757376 4.227399 23 H 1.093379 2.124171 3.459105 4.579319 5.904234 24 H 1.101487 2.117136 3.055209 4.258129 5.418453 6 7 8 9 10 6 C 0.000000 7 C 1.361856 0.000000 8 C 2.428922 1.429128 0.000000 9 C 3.783545 2.529728 1.490473 0.000000 10 C 4.928284 3.827939 2.539130 1.538818 0.000000 11 H 5.031700 4.025909 2.871551 2.163607 1.096545 12 H 5.851109 4.652472 3.458995 2.157983 1.093172 13 H 3.984271 2.645167 2.131792 1.096326 2.201572 14 H 4.185387 2.956331 2.082419 1.107511 2.174507 15 H 2.126160 1.085909 2.172054 2.720963 4.158492 16 H 1.085403 2.143690 3.426341 4.671293 5.898538 17 N 2.554120 3.735272 4.222628 5.688433 6.375830 18 O 3.611663 4.654412 4.846342 6.273209 6.716012 19 O 2.732152 4.011683 4.825776 6.250027 7.092156 20 H 2.090070 3.089269 3.495971 4.938678 5.829732 21 H 3.499305 3.922988 3.411022 4.649235 4.830943 22 O 5.071777 4.841699 3.659984 4.183372 3.635272 23 H 6.194045 5.398396 3.976031 3.505602 2.196446 24 H 5.578331 4.710586 3.339404 2.828586 2.175380 11 12 13 14 15 11 H 0.000000 12 H 1.756604 0.000000 13 H 2.504389 2.530016 0.000000 14 H 3.073792 2.461345 1.748582 0.000000 15 H 4.359368 4.797760 2.420576 3.049195 0.000000 16 H 5.961295 6.775363 4.696464 5.029765 2.481482 17 N 6.253168 7.440994 6.078299 6.230692 4.606491 18 O 6.542425 7.806540 6.783625 6.844377 5.608311 19 O 6.925591 8.120347 6.455448 6.799217 4.666523 20 H 6.073648 6.813999 5.500068 5.126569 4.005610 21 H 4.892027 5.888163 5.458487 5.092619 5.007031 22 O 3.806751 4.512747 5.173786 4.568168 5.789654 23 H 2.512520 2.552251 4.365888 3.842748 6.004765 24 H 3.081803 2.488420 3.839360 2.674803 5.263703 16 17 18 19 20 16 H 0.000000 17 N 2.769080 0.000000 18 O 3.961128 1.211247 0.000000 19 O 2.464368 1.212544 2.189816 0.000000 20 H 2.572348 2.085892 2.743941 2.773212 0.000000 21 H 4.388022 2.782038 2.486355 3.971307 2.581979 22 O 6.127142 5.077815 4.789394 6.208614 4.637492 23 H 7.261703 6.983214 6.955525 7.946576 6.453197 24 H 6.624823 6.767687 6.929222 7.688332 5.745469 21 22 23 24 21 H 0.000000 22 O 2.418798 0.000000 23 H 4.707972 2.581046 0.000000 24 H 4.588815 2.904452 1.759257 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.228158 -0.744769 -0.005740 2 6 0 1.830346 -1.309899 -0.121468 3 6 0 0.688969 -0.300098 -0.223687 4 6 0 -0.585384 -0.779558 -0.362962 5 6 0 -1.724512 0.134191 -0.540280 6 6 0 -1.460566 1.573983 -0.338961 7 6 0 -0.183656 2.022877 -0.188465 8 6 0 0.913984 1.109880 -0.124982 9 6 0 2.300761 1.620961 0.067773 10 6 0 3.253424 0.606023 0.723741 11 1 0 2.970845 0.472893 1.774853 12 1 0 4.266693 1.016269 0.720728 13 1 0 2.278207 2.576257 0.605203 14 1 0 2.669903 1.870815 -0.946076 15 1 0 0.011787 3.085084 -0.075696 16 1 0 -2.309445 2.250341 -0.345584 17 7 0 -3.028247 -0.363084 0.221102 18 8 0 -3.096727 -1.557660 0.409296 19 8 0 -3.834059 0.502790 0.487920 20 1 0 -2.064392 0.012522 -1.590209 21 1 0 -0.756376 -1.853531 -0.376310 22 8 0 1.566503 -2.491324 -0.157139 23 1 0 3.858081 -1.491964 0.484541 24 1 0 3.617548 -0.629098 -1.029590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3581917 0.4588555 0.3579251 ********************************************************************** 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 -- -19.36393 -19.36387 -19.30141 -14.75342 -10.45533 Alpha occ. eigenvalues -- -10.45404 -10.44129 -10.43326 -10.43246 -10.40724 Alpha occ. eigenvalues -- -10.40685 -10.37771 -10.35108 -10.34382 -1.40842 Alpha occ. eigenvalues -- -1.24406 -1.20381 -1.08768 -1.01987 -0.97798 Alpha occ. eigenvalues -- -0.95454 -0.90654 -0.85641 -0.82174 -0.79650 Alpha occ. eigenvalues -- -0.77990 -0.73788 -0.72550 -0.70340 -0.69224 Alpha occ. eigenvalues -- -0.67861 -0.67104 -0.65703 -0.64600 -0.61900 Alpha occ. eigenvalues -- -0.60801 -0.59665 -0.58927 -0.58092 -0.56869 Alpha occ. eigenvalues -- -0.56245 -0.52197 -0.51233 -0.50480 -0.49944 Alpha occ. eigenvalues -- -0.48621 -0.47685 -0.46896 -0.46274 -0.41004 Alpha virt. eigenvalues -- -0.32103 -0.23714 -0.22911 -0.16668 -0.10680 Alpha virt. eigenvalues -- -0.08660 -0.05710 -0.04315 -0.03892 -0.01610 Alpha virt. eigenvalues -- -0.00820 -0.00119 0.00680 0.01398 0.01865 Alpha virt. eigenvalues -- 0.03313 0.03512 0.03882 0.05929 0.07034 Alpha virt. eigenvalues -- 0.09973 0.11057 0.12107 0.13056 0.15384 Alpha virt. eigenvalues -- 0.19385 0.20894 0.24482 0.27302 0.28630 Alpha virt. eigenvalues -- 0.30599 0.32246 0.33751 0.35024 0.36542 Alpha virt. eigenvalues -- 0.36871 0.38661 0.39425 0.40180 0.40471 Alpha virt. eigenvalues -- 0.42223 0.43344 0.44839 0.45095 0.47768 Alpha virt. eigenvalues -- 0.48007 0.50287 0.52217 0.53413 0.55754 Alpha virt. eigenvalues -- 0.56757 0.57969 0.58470 0.61398 0.61857 Alpha virt. eigenvalues -- 0.62934 0.63885 0.64526 0.66077 0.66825 Alpha virt. eigenvalues -- 0.68074 0.68678 0.69876 0.72342 0.72655 Alpha virt. eigenvalues -- 0.74059 0.75804 0.76355 0.77764 0.78652 Alpha virt. eigenvalues -- 0.79712 0.80056 0.82420 0.82581 0.84667 Alpha virt. eigenvalues -- 0.85796 0.88654 0.90363 0.91166 0.92381 Alpha virt. eigenvalues -- 0.95239 0.96487 0.98271 0.99820 1.03620 Alpha virt. eigenvalues -- 1.09463 1.11216 1.12340 1.16629 1.20282 Alpha virt. eigenvalues -- 1.20673 1.22906 1.25038 1.26123 1.27395 Alpha virt. eigenvalues -- 1.28768 1.31093 1.33522 1.35042 1.45432 Alpha virt. eigenvalues -- 1.47113 1.48132 1.49158 1.50261 1.54358 Alpha virt. eigenvalues -- 1.54824 1.55845 1.57642 1.59538 1.62730 Alpha virt. eigenvalues -- 1.63770 1.63889 1.64564 1.66805 1.68612 Alpha virt. eigenvalues -- 1.69642 1.73284 1.74533 1.76134 1.77519 Alpha virt. eigenvalues -- 1.78251 1.79425 1.80995 1.82698 1.84302 Alpha virt. eigenvalues -- 1.86287 1.87787 1.88897 1.91909 1.93849 Alpha virt. eigenvalues -- 1.97035 1.99038 1.99820 2.02141 2.04804 Alpha virt. eigenvalues -- 2.09248 2.10448 2.13113 2.15317 2.19632 Alpha virt. eigenvalues -- 2.22324 2.22891 2.25057 2.27792 2.30746 Alpha virt. eigenvalues -- 2.33391 2.37193 2.38816 2.41195 2.42815 Alpha virt. eigenvalues -- 2.47281 2.48604 2.50731 2.52894 2.55331 Alpha virt. eigenvalues -- 2.59319 2.61946 2.66206 2.70708 2.73615 Alpha virt. eigenvalues -- 2.74090 2.81763 2.84430 2.90156 2.97565 Alpha virt. eigenvalues -- 3.13582 3.50174 3.65815 3.73198 3.80891 Alpha virt. eigenvalues -- 3.87706 3.94579 3.98036 4.02297 4.12660 Alpha virt. eigenvalues -- 4.16212 4.24178 4.33247 4.41567 4.55564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.302845 0.342923 -0.123114 0.011413 -0.000083 -0.000013 2 C 0.342923 4.542186 0.233668 -0.039529 0.005703 -0.000481 3 C -0.123114 0.233668 5.211180 0.430083 -0.024071 -0.021975 4 C 0.011413 -0.039529 0.430083 5.217867 0.280231 -0.050693 5 C -0.000083 0.005703 -0.024071 0.280231 5.436946 0.332436 6 C -0.000013 -0.000481 -0.021975 -0.050693 0.332436 4.984016 7 C -0.000261 0.004574 -0.033133 -0.032113 -0.027494 0.518327 8 C -0.015887 -0.017489 0.431172 -0.050844 -0.034965 -0.003043 9 C -0.038633 -0.021024 -0.050427 0.008446 0.000057 0.006292 10 C 0.313786 -0.025728 0.002298 -0.000834 -0.000013 -0.000207 11 H -0.038303 -0.002209 0.000569 -0.000208 -0.000004 0.000006 12 H -0.024185 0.002584 0.000213 0.000023 -0.000000 0.000002 13 H 0.003484 0.000241 0.003470 -0.000224 0.000018 0.000229 14 H -0.002472 0.000184 -0.002617 -0.000345 -0.000040 -0.000255 15 H 0.000014 -0.000029 0.004224 -0.000206 0.004577 -0.039091 16 H -0.000000 0.000005 0.000333 0.003118 -0.034852 0.354655 17 N 0.000000 -0.000024 0.000885 -0.026547 0.160111 -0.025499 18 O -0.000000 -0.000022 0.001694 0.009129 -0.108789 0.003997 19 O -0.000000 0.000000 0.000069 0.003739 -0.106689 0.008648 20 H 0.000001 -0.000119 -0.002674 -0.019726 0.335613 -0.020786 21 H 0.000802 -0.005613 -0.029610 0.340452 -0.032533 0.002722 22 O -0.073878 0.581059 -0.094194 0.003739 0.000953 -0.000013 23 H 0.357406 -0.020950 0.005204 -0.000176 0.000002 -0.000000 24 H 0.360924 -0.027618 0.002542 -0.000388 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000261 -0.015887 -0.038633 0.313786 -0.038303 -0.024185 2 C 0.004574 -0.017489 -0.021024 -0.025728 -0.002209 0.002584 3 C -0.033133 0.431172 -0.050427 0.002298 0.000569 0.000213 4 C -0.032113 -0.050844 0.008446 -0.000834 -0.000208 0.000023 5 C -0.027494 -0.034965 0.000057 -0.000013 -0.000004 -0.000000 6 C 0.518327 -0.003043 0.006292 -0.000207 0.000006 0.000002 7 C 4.967764 0.449376 -0.063260 0.003760 0.000040 -0.000132 8 C 0.449376 4.834873 0.358549 -0.031297 -0.003430 0.003725 9 C -0.063260 0.358549 5.205487 0.333667 -0.041111 -0.026527 10 C 0.003760 -0.031297 0.333667 5.062810 0.385300 0.376609 11 H 0.000040 -0.003430 -0.041111 0.385300 0.532536 -0.027779 12 H -0.000132 0.003725 -0.026527 0.376609 -0.027779 0.503406 13 H -0.002606 -0.035023 0.369637 -0.027838 -0.002578 -0.001580 14 H -0.001787 -0.025644 0.351256 -0.028932 0.004413 -0.004974 15 H 0.372816 -0.039002 -0.005717 0.000126 -0.000003 -0.000003 16 H -0.019417 0.002787 -0.000112 0.000001 0.000000 -0.000000 17 N 0.001357 -0.000133 0.000002 0.000000 -0.000000 -0.000000 18 O 0.000012 0.000017 -0.000000 0.000000 0.000000 0.000000 19 O 0.001221 -0.000012 -0.000000 0.000000 0.000000 0.000000 20 H -0.001741 0.000794 0.000010 -0.000001 0.000000 0.000000 21 H 0.000036 0.004343 -0.000108 -0.000036 -0.000003 0.000000 22 O -0.000056 0.004091 0.000104 0.002268 0.000096 -0.000050 23 H 0.000008 0.000152 0.003545 -0.025035 -0.002577 -0.001912 24 H -0.000018 -0.000366 -0.002561 -0.037568 0.004523 -0.004750 13 14 15 16 17 18 1 C 0.003484 -0.002472 0.000014 -0.000000 0.000000 -0.000000 2 C 0.000241 0.000184 -0.000029 0.000005 -0.000024 -0.000022 3 C 0.003470 -0.002617 0.004224 0.000333 0.000885 0.001694 4 C -0.000224 -0.000345 -0.000206 0.003118 -0.026547 0.009129 5 C 0.000018 -0.000040 0.004577 -0.034852 0.160111 -0.108789 6 C 0.000229 -0.000255 -0.039091 0.354655 -0.025499 0.003997 7 C -0.002606 -0.001787 0.372816 -0.019417 0.001357 0.000012 8 C -0.035023 -0.025644 -0.039002 0.002787 -0.000133 0.000017 9 C 0.369637 0.351256 -0.005717 -0.000112 0.000002 -0.000000 10 C -0.027838 -0.028932 0.000126 0.000001 0.000000 0.000000 11 H -0.002578 0.004413 -0.000003 0.000000 -0.000000 0.000000 12 H -0.001580 -0.004974 -0.000003 -0.000000 -0.000000 0.000000 13 H 0.492901 -0.021851 0.004210 -0.000008 0.000000 -0.000000 14 H -0.021851 0.494782 0.000347 0.000004 -0.000000 0.000000 15 H 0.004210 0.000347 0.482447 -0.003820 -0.000028 0.000001 16 H -0.000008 0.000004 -0.003820 0.432920 -0.003621 0.000115 17 N 0.000000 -0.000000 -0.000028 -0.003621 5.808946 0.299171 18 O -0.000000 0.000000 0.000001 0.000115 0.299171 8.160925 19 O -0.000000 0.000000 0.000003 0.010587 0.301646 -0.085084 20 H -0.000001 0.000009 -0.000136 -0.000190 -0.022159 -0.001006 21 H 0.000001 0.000002 0.000010 -0.000072 -0.003140 0.010615 22 O 0.000002 -0.000003 0.000000 -0.000000 -0.000000 0.000001 23 H -0.000092 -0.000010 -0.000000 0.000000 -0.000000 0.000000 24 H 0.000006 0.003954 -0.000001 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000001 0.000802 -0.073878 0.357406 0.360924 2 C 0.000000 -0.000119 -0.005613 0.581059 -0.020950 -0.027618 3 C 0.000069 -0.002674 -0.029610 -0.094194 0.005204 0.002542 4 C 0.003739 -0.019726 0.340452 0.003739 -0.000176 -0.000388 5 C -0.106689 0.335613 -0.032533 0.000953 0.000002 0.000002 6 C 0.008648 -0.020786 0.002722 -0.000013 -0.000000 0.000000 7 C 0.001221 -0.001741 0.000036 -0.000056 0.000008 -0.000018 8 C -0.000012 0.000794 0.004343 0.004091 0.000152 -0.000366 9 C -0.000000 0.000010 -0.000108 0.000104 0.003545 -0.002561 10 C 0.000000 -0.000001 -0.000036 0.002268 -0.025035 -0.037568 11 H 0.000000 0.000000 -0.000003 0.000096 -0.002577 0.004523 12 H 0.000000 0.000000 0.000000 -0.000050 -0.001912 -0.004750 13 H -0.000000 -0.000001 0.000001 0.000002 -0.000092 0.000006 14 H 0.000000 0.000009 0.000002 -0.000003 -0.000010 0.003954 15 H 0.000003 -0.000136 0.000010 0.000000 -0.000000 -0.000001 16 H 0.010587 -0.000190 -0.000072 -0.000000 0.000000 0.000000 17 N 0.301646 -0.022159 -0.003140 -0.000000 -0.000000 -0.000000 18 O -0.085084 -0.001006 0.010615 0.000001 0.000000 0.000000 19 O 8.165197 -0.001003 0.000117 -0.000000 0.000000 0.000000 20 H -0.001003 0.423864 0.000135 0.000007 -0.000000 0.000000 21 H 0.000117 0.000135 0.418379 0.019295 -0.000015 -0.000023 22 O -0.000000 0.000007 0.019295 7.955610 0.002094 -0.000404 23 H 0.000000 -0.000000 -0.000015 0.002094 0.474403 -0.017770 24 H 0.000000 0.000000 -0.000023 -0.000404 -0.017770 0.513771 Mulliken charges: 1 1 C -0.376770 2 C 0.447708 3 C 0.054209 4 C -0.086407 5 C -0.187115 6 C -0.049275 7 C -0.137275 8 C 0.167256 9 C -0.387574 10 C -0.303137 11 H 0.190724 12 H 0.205328 13 H 0.217603 14 H 0.233980 15 H 0.219260 16 H 0.257569 17 N 0.509031 18 O -0.290775 19 O -0.298438 20 H 0.309108 21 H 0.274245 22 O -0.400721 23 H 0.225722 24 H 0.205744 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054696 2 C 0.447708 3 C 0.054209 4 C 0.187838 5 C 0.121994 6 C 0.208294 7 C 0.081985 8 C 0.167256 9 C 0.064009 10 C 0.092916 17 N 0.509031 18 O -0.290775 19 O -0.298438 22 O -0.400721 Electronic spatial extent (au): = 2936.4921 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8610 Y= 5.8924 Z= -2.1763 Tot= 6.9023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4938 YY= -70.5420 ZZ= -72.6947 XY= 2.8298 XZ= 6.5209 YZ= -0.1808 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7497 YY= -4.2985 ZZ= -6.4512 XY= 2.8298 XZ= 6.5209 YZ= -0.1808 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.6621 YYY= 40.0307 ZZZ= 0.2617 XYY= -8.7376 XXY= 13.1963 XXZ= -12.8190 XZZ= -7.8925 YZZ= -5.2410 YYZ= 0.1590 XYZ= -0.7928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2411.1594 YYYY= -845.8249 ZZZZ= -144.7227 XXXY= -1.4455 XXXZ= 51.7005 YYYX= 25.0991 YYYZ= -1.1845 ZZZX= -4.7401 ZZZY= 0.7453 XXYY= -554.1076 XXZZ= -424.0591 YYZZ= -172.4116 XXYZ= -2.6069 YYXZ= 8.0260 ZZXY= 2.4770 N-N= 8.645697381039D+02 E-N=-3.266022857069D+03 KE= 6.609737738824D+02 B after Tr= 0.043504 0.304613 -0.088436 Rot= 0.999480 -0.031808 0.005222 0.000572 Ang= -3.69 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 C,8,B8,3,A7,4,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,9,B12,10,A11,1,D10,0 H,9,B13,10,A12,1,D11,0 H,7,B14,8,A13,3,D12,0 H,6,B15,5,A14,4,D13,0 N,5,B16,6,A15,7,D14,0 O,17,B17,5,A16,6,D15,0 O,17,B18,5,A17,6,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=1.51216548 B2=1.52738003 B3=1.36866816 B4=1.4710513 B5=1.47756511 B6=1.36185603 B7=1.43122741 B8=1.49047263 B9=1.53538845 B10=1.09654474 B11=1.09317202 B12=1.09632604 B13=1.10751113 B14=1.08590905 B15=1.08540317 B16=1.58956364 B17=1.21124679 B18=1.21254381 B19=1.11025805 B20=1.08758266 B21=1.21105281 B22=1.09337948 B23=1.10148712 A1=116.66726325 A2=118.098594 A3=121.04226776 A4=116.77714924 A5=120.24792714 A6=119.90161605 A7=119.53838503 A8=112.35617609 A9=110.14359575 A10=110.12717542 A11=112.23961405 A12=109.43144863 A13=118.81985358 A14=117.81829283 A15=112.71155707 A16=115.42468148 A17=115.28163027 A18=106.87698609 A19=119.35073693 A20=118.69739815 A21=108.14838415 A22=107.15080926 D1=178.41196545 D2=-176.66006122 D3=-9.74762001 D4=9.06557647 D5=5.79201634 D6=178.16323133 D7=31.0204228 D8=66.86000611 D9=-175.74711321 D10=177.58368078 D11=-66.24854824 D12=177.8606253 D13=-172.69173906 D14=141.62510846 D15=-160.26681884 D16=22.25049762 D17=-109.90279302 D18=172.31402601 D19=-0.54180718 D20=155.47265771 D21=-90.01272667 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\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\\1,1\C,-0.0478736096,0.1401638811,-0.0055674958\C,-0.13 65212216,-0.1463289812,1.4765620144\C,1.1802078489,-0.1694459405,2.250 241483\C,1.1311783747,-0.3931533908,3.599613046\C,2.3520515838,-0.3566 666776,4.4194479445\C,3.63839006,-0.2912251881,3.6953972566\C,3.658382 6154,-0.0819701264,2.3498622422\C,2.4449487757,-0.0181556113,1.5975903 332\C,2.4906374527,0.1841183669,0.1216138935\C,1.2625780291,-0.3702535 341,-0.6216910622\H,1.289907931,-1.4661728294,-0.5967043769\H,1.322289 2616,-0.0787541502,-1.6735882723\H,3.4317368493,-0.2068552194,-0.28261 6686\H,2.5477541676,1.2800757041,-0.0273696393\H,4.6050480074,0.000926 3957,1.8243612751\H,4.5512399388,-0.3856122787,4.2749627922\N,2.348573 8149,-1.457432031,5.5661894601\O,1.2535126154,-1.8195783384,5.93606756 36\O,3.4425485705,-1.779253254,5.9783943069\H,2.2853749442,0.560441464 1,5.0416535589\H,0.1713317997,-0.5678826907,4.0802379128\O,-1.16914545 21,-0.3356499868,2.0802951159\H,-0.9284452281,-0.2913997375,-0.4891222 114\H,-0.1246232462,1.2318443765,-0.1305357927\\Version=ES64L-G16RevC. 01\State=1-A\HF=-667.1052374\RMSD=9.130e-09\RMSF=1.831e-05\Dipole=1.77 5356,1.4030966,-1.5012429\Quadrupole=-3.5157332,-6.0652555,9.5809887,1 .3201784,1.9067691,0.8026375\PG=C01 [X(C10H10N1O3)]\\@ The archive entry for this job was punched. THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 2 hours 14 minutes 55.6 seconds. Elapsed time: 0 days 0 hours 11 minutes 19.5 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 10:49:26 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-13362/572032/Gau-17123.chk" -------------------------- C10H10O3N(+1) meta-arenium -------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0478736096,0.1401638811,-0.0055674958 C,0,-0.1365212216,-0.1463289812,1.4765620144 C,0,1.1802078489,-0.1694459405,2.250241483 C,0,1.1311783747,-0.3931533908,3.599613046 C,0,2.3520515838,-0.3566666776,4.4194479445 C,0,3.63839006,-0.2912251881,3.6953972566 C,0,3.6583826154,-0.0819701264,2.3498622422 C,0,2.4449487757,-0.0181556113,1.5975903332 C,0,2.4906374527,0.1841183669,0.1216138935 C,0,1.2625780291,-0.3702535341,-0.6216910622 H,0,1.289907931,-1.4661728294,-0.5967043769 H,0,1.3222892616,-0.0787541502,-1.6735882723 H,0,3.4317368493,-0.2068552194,-0.282616686 H,0,2.5477541676,1.2800757041,-0.0273696393 H,0,4.6050480074,0.0009263957,1.8243612751 H,0,4.5512399388,-0.3856122787,4.2749627922 N,0,2.3485738149,-1.457432031,5.5661894601 O,0,1.2535126154,-1.8195783384,5.9360675636 O,0,3.4425485705,-1.779253254,5.9783943069 H,0,2.2853749442,0.5604414641,5.0416535589 H,0,0.1713317997,-0.5678826907,4.0802379128 O,0,-1.1691454521,-0.3356499868,2.0802951159 H,0,-0.9284452281,-0.2913997375,-0.4891222114 H,0,-0.1246232462,1.2318443765,-0.1305357927 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5354 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0934 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.1015 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5274 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.2111 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3687 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4312 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4711 calculate D2E/DX2 analytically ! ! R10 R(4,21) 1.0876 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4776 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.5896 calculate D2E/DX2 analytically ! ! R13 R(5,20) 1.1103 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3619 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.4291 calculate D2E/DX2 analytically ! ! R17 R(7,15) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.4905 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5388 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.0963 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.1075 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(17,18) 1.2112 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.2125 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 112.3562 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 108.1484 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 107.1508 calculate D2E/DX2 analytically ! ! A4 A(10,1,23) 112.2529 calculate D2E/DX2 analytically ! ! A5 A(10,1,24) 110.0853 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 106.5529 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.6673 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 124.6262 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 118.6974 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.0986 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 121.9525 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.9016 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.0423 calculate D2E/DX2 analytically ! ! A14 A(3,4,21) 119.5751 calculate D2E/DX2 analytically ! ! A15 A(5,4,21) 119.3507 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.7771 calculate D2E/DX2 analytically ! ! A17 A(4,5,17) 112.5236 calculate D2E/DX2 analytically ! ! A18 A(4,5,20) 106.4377 calculate D2E/DX2 analytically ! ! A19 A(6,5,17) 112.7116 calculate D2E/DX2 analytically ! ! A20 A(6,5,20) 106.877 calculate D2E/DX2 analytically ! ! A21 A(17,5,20) 99.6481 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 120.2479 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 117.8183 calculate D2E/DX2 analytically ! ! A24 A(7,6,16) 121.9095 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.9623 calculate D2E/DX2 analytically ! ! A26 A(6,7,15) 120.1758 calculate D2E/DX2 analytically ! ! A27 A(8,7,15) 118.8199 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 120.3678 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 119.5384 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 120.0859 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 113.8901 calculate D2E/DX2 analytically ! ! A32 A(8,9,13) 110.0624 calculate D2E/DX2 analytically ! ! A33 A(8,9,14) 105.6101 calculate D2E/DX2 analytically ! ! A34 A(10,9,13) 112.2396 calculate D2E/DX2 analytically ! ! A35 A(10,9,14) 109.4314 calculate D2E/DX2 analytically ! ! A36 A(13,9,14) 105.0126 calculate D2E/DX2 analytically ! ! A37 A(1,10,9) 111.5641 calculate D2E/DX2 analytically ! ! A38 A(1,10,11) 110.1436 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 110.1272 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 109.2175 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 108.9742 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 106.6825 calculate D2E/DX2 analytically ! ! A43 A(5,17,18) 115.4247 calculate D2E/DX2 analytically ! ! A44 A(5,17,19) 115.2816 calculate D2E/DX2 analytically ! ! A45 A(18,17,19) 129.2354 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 31.0204 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,22) -150.0948 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 155.4727 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,22) -25.6426 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) -90.0127 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,22) 88.872 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -54.6033 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 66.86 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,12) -175.7471 calculate D2E/DX2 analytically ! ! D10 D(23,1,10,9) -176.756 calculate D2E/DX2 analytically ! ! D11 D(23,1,10,11) -55.2927 calculate D2E/DX2 analytically ! ! D12 D(23,1,10,12) 62.1002 calculate D2E/DX2 analytically ! ! D13 D(24,1,10,9) 64.7299 calculate D2E/DX2 analytically ! ! D14 D(24,1,10,11) -173.8068 calculate D2E/DX2 analytically ! ! D15 D(24,1,10,12) -56.4139 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 178.412 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -4.0933 calculate D2E/DX2 analytically ! ! D18 D(22,2,3,4) -0.5418 calculate D2E/DX2 analytically ! ! D19 D(22,2,3,8) 176.9529 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -176.6601 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,21) 1.2737 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 5.792 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,21) -176.2742 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -178.2673 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 0.7126 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.8167 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 178.1632 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -9.7476 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,17) -142.3923 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,20) 109.457 calculate D2E/DX2 analytically ! ! D31 D(21,4,5,6) 172.314 calculate D2E/DX2 analytically ! ! D32 D(21,4,5,17) 39.6693 calculate D2E/DX2 analytically ! ! D33 D(21,4,5,20) -68.4813 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,7) 9.0656 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,16) -172.6917 calculate D2E/DX2 analytically ! ! D36 D(17,5,6,7) 141.6251 calculate D2E/DX2 analytically ! ! D37 D(17,5,6,16) -40.1322 calculate D2E/DX2 analytically ! ! D38 D(20,5,6,7) -109.9028 calculate D2E/DX2 analytically ! ! D39 D(20,5,6,16) 68.3399 calculate D2E/DX2 analytically ! ! D40 D(4,5,17,18) -25.6558 calculate D2E/DX2 analytically ! ! D41 D(4,5,17,19) 156.8616 calculate D2E/DX2 analytically ! ! D42 D(6,5,17,18) -160.2668 calculate D2E/DX2 analytically ! ! D43 D(6,5,17,19) 22.2505 calculate D2E/DX2 analytically ! ! D44 D(20,5,17,18) 86.7544 calculate D2E/DX2 analytically ! ! D45 D(20,5,17,19) -90.7283 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) -4.5498 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,15) 177.837 calculate D2E/DX2 analytically ! ! D48 D(16,6,7,8) 177.2811 calculate D2E/DX2 analytically ! ! D49 D(16,6,7,15) -0.3321 calculate D2E/DX2 analytically ! ! D50 D(6,7,8,3) 0.2157 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,9) -178.7586 calculate D2E/DX2 analytically ! ! D52 D(15,7,8,3) 177.8606 calculate D2E/DX2 analytically ! ! D53 D(15,7,8,9) -1.1137 calculate D2E/DX2 analytically ! ! D54 D(3,8,9,10) -24.7019 calculate D2E/DX2 analytically ! ! D55 D(3,8,9,13) -151.7474 calculate D2E/DX2 analytically ! ! D56 D(3,8,9,14) 95.4 calculate D2E/DX2 analytically ! ! D57 D(7,8,9,10) 154.2809 calculate D2E/DX2 analytically ! ! D58 D(7,8,9,13) 27.2355 calculate D2E/DX2 analytically ! ! D59 D(7,8,9,14) -85.6172 calculate D2E/DX2 analytically ! ! D60 D(8,9,10,1) 51.6777 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,11) -70.3213 calculate D2E/DX2 analytically ! ! D62 D(8,9,10,12) 173.4902 calculate D2E/DX2 analytically ! ! D63 D(13,9,10,1) 177.5837 calculate D2E/DX2 analytically ! ! D64 D(13,9,10,11) 55.5847 calculate D2E/DX2 analytically ! ! D65 D(13,9,10,12) -60.6038 calculate D2E/DX2 analytically ! ! D66 D(14,9,10,1) -66.2485 calculate D2E/DX2 analytically ! ! D67 D(14,9,10,11) 171.7525 calculate D2E/DX2 analytically ! ! D68 D(14,9,10,12) 55.564 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 -0.047874 0.140164 -0.005567 2 6 0 -0.136521 -0.146329 1.476562 3 6 0 1.180208 -0.169446 2.250241 4 6 0 1.131178 -0.393153 3.599613 5 6 0 2.352052 -0.356667 4.419448 6 6 0 3.638390 -0.291225 3.695397 7 6 0 3.658383 -0.081970 2.349862 8 6 0 2.444949 -0.018156 1.597590 9 6 0 2.490637 0.184118 0.121614 10 6 0 1.262578 -0.370254 -0.621691 11 1 0 1.289908 -1.466173 -0.596704 12 1 0 1.322289 -0.078754 -1.673588 13 1 0 3.431737 -0.206855 -0.282617 14 1 0 2.547754 1.280076 -0.027370 15 1 0 4.605048 0.000926 1.824361 16 1 0 4.551240 -0.385612 4.274963 17 7 0 2.348574 -1.457432 5.566189 18 8 0 1.253513 -1.819578 5.936068 19 8 0 3.442549 -1.779253 5.978394 20 1 0 2.285375 0.560441 5.041654 21 1 0 0.171332 -0.567883 4.080238 22 8 0 -1.169145 -0.335650 2.080295 23 1 0 -0.928445 -0.291400 -0.489122 24 1 0 -0.124623 1.231844 -0.130536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512165 0.000000 3 C 2.587028 1.527380 0.000000 4 C 3.830394 2.485021 1.368668 0.000000 5 C 5.058383 3.859769 2.472595 1.471051 0.000000 6 C 5.241353 4.381116 2.854114 2.511110 1.477565 7 C 4.397014 3.894623 2.481718 2.836454 2.462751 8 C 2.968054 2.587482 1.431227 2.423780 2.843607 9 C 2.542075 2.974398 2.524537 3.778604 4.333940 10 C 1.535388 2.531854 2.880122 4.223411 5.157540 11 H 2.172423 2.841676 3.130277 4.334241 5.246040 12 H 2.169692 3.472195 3.927449 5.286021 6.185688 13 H 3.507829 3.978799 3.389123 4.516523 4.826756 14 H 2.834988 3.391427 3.026352 4.238088 4.742511 15 H 5.001770 4.756588 3.455420 3.921044 3.455190 16 H 6.304857 5.464742 3.938284 3.486112 2.204120 17 N 6.272141 4.961828 3.744262 2.546009 1.589564 18 O 6.390401 4.961769 4.039013 2.740196 2.376349 19 O 7.188533 5.978518 4.648525 3.594761 2.375553 20 H 5.576300 4.367492 3.089678 2.078700 1.110258 21 H 4.152492 2.655487 2.127315 1.087583 2.217028 22 O 2.415465 1.211053 2.361348 2.757376 4.227399 23 H 1.093379 2.124171 3.459105 4.579319 5.904234 24 H 1.101487 2.117136 3.055209 4.258129 5.418453 6 7 8 9 10 6 C 0.000000 7 C 1.361856 0.000000 8 C 2.428922 1.429128 0.000000 9 C 3.783545 2.529728 1.490473 0.000000 10 C 4.928284 3.827939 2.539130 1.538818 0.000000 11 H 5.031700 4.025909 2.871551 2.163607 1.096545 12 H 5.851109 4.652472 3.458995 2.157983 1.093172 13 H 3.984271 2.645167 2.131792 1.096326 2.201572 14 H 4.185387 2.956331 2.082419 1.107511 2.174507 15 H 2.126160 1.085909 2.172054 2.720963 4.158492 16 H 1.085403 2.143690 3.426341 4.671293 5.898538 17 N 2.554120 3.735272 4.222628 5.688433 6.375830 18 O 3.611663 4.654412 4.846342 6.273209 6.716012 19 O 2.732152 4.011683 4.825776 6.250027 7.092156 20 H 2.090070 3.089269 3.495971 4.938678 5.829732 21 H 3.499305 3.922988 3.411022 4.649235 4.830943 22 O 5.071777 4.841699 3.659984 4.183372 3.635272 23 H 6.194045 5.398396 3.976031 3.505602 2.196446 24 H 5.578331 4.710586 3.339404 2.828586 2.175380 11 12 13 14 15 11 H 0.000000 12 H 1.756604 0.000000 13 H 2.504389 2.530016 0.000000 14 H 3.073792 2.461345 1.748582 0.000000 15 H 4.359368 4.797760 2.420576 3.049195 0.000000 16 H 5.961295 6.775363 4.696464 5.029765 2.481482 17 N 6.253168 7.440994 6.078299 6.230692 4.606491 18 O 6.542425 7.806540 6.783625 6.844377 5.608311 19 O 6.925591 8.120347 6.455448 6.799217 4.666523 20 H 6.073648 6.813999 5.500068 5.126569 4.005610 21 H 4.892027 5.888163 5.458487 5.092619 5.007031 22 O 3.806751 4.512747 5.173786 4.568168 5.789654 23 H 2.512520 2.552251 4.365888 3.842748 6.004765 24 H 3.081803 2.488420 3.839360 2.674803 5.263703 16 17 18 19 20 16 H 0.000000 17 N 2.769080 0.000000 18 O 3.961128 1.211247 0.000000 19 O 2.464368 1.212544 2.189816 0.000000 20 H 2.572348 2.085892 2.743941 2.773212 0.000000 21 H 4.388022 2.782038 2.486355 3.971307 2.581979 22 O 6.127142 5.077815 4.789394 6.208614 4.637492 23 H 7.261703 6.983214 6.955525 7.946576 6.453197 24 H 6.624823 6.767687 6.929222 7.688332 5.745469 21 22 23 24 21 H 0.000000 22 O 2.418798 0.000000 23 H 4.707972 2.581046 0.000000 24 H 4.588815 2.904452 1.759257 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.228158 -0.744769 -0.005740 2 6 0 1.830346 -1.309899 -0.121468 3 6 0 0.688969 -0.300098 -0.223687 4 6 0 -0.585384 -0.779558 -0.362962 5 6 0 -1.724512 0.134191 -0.540280 6 6 0 -1.460566 1.573983 -0.338961 7 6 0 -0.183656 2.022877 -0.188465 8 6 0 0.913984 1.109880 -0.124982 9 6 0 2.300761 1.620961 0.067773 10 6 0 3.253424 0.606023 0.723741 11 1 0 2.970845 0.472893 1.774853 12 1 0 4.266693 1.016269 0.720728 13 1 0 2.278207 2.576257 0.605203 14 1 0 2.669903 1.870815 -0.946076 15 1 0 0.011787 3.085084 -0.075696 16 1 0 -2.309445 2.250341 -0.345584 17 7 0 -3.028247 -0.363084 0.221102 18 8 0 -3.096727 -1.557660 0.409296 19 8 0 -3.834059 0.502790 0.487920 20 1 0 -2.064392 0.012522 -1.590209 21 1 0 -0.756376 -1.853531 -0.376310 22 8 0 1.566503 -2.491324 -0.157139 23 1 0 3.858081 -1.491964 0.484541 24 1 0 3.617548 -0.629098 -1.029590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3581917 0.4588555 0.3579251 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 864.5697381039 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= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572032/Gau-17123.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) = -667.105237423 A.U. after 1 cycles NFock= 1 Conv=0.69D-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 0.89011639D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=365566136. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.20D-14 1.33D-09 XBig12= 2.56D+02 1.02D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.20D-14 1.33D-09 XBig12= 9.05D+01 3.26D+00. 72 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 7.53D-01 1.49D-01. 72 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 3.18D-03 1.32D-02. 72 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 8.70D-06 4.41D-04. 60 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 1.22D-08 9.22D-06. 13 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 9.08D-12 2.47D-07. 2 vectors produced by pass 7 Test12= 1.20D-14 1.33D-09 XBig12= 6.47D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 435 with 75 vectors. Isotropic polarizability for W= 0.000000 121.88 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 -- -19.36393 -19.36387 -19.30141 -14.75342 -10.45533 Alpha occ. eigenvalues -- -10.45404 -10.44129 -10.43326 -10.43246 -10.40724 Alpha occ. eigenvalues -- -10.40685 -10.37771 -10.35108 -10.34382 -1.40842 Alpha occ. eigenvalues -- -1.24406 -1.20381 -1.08768 -1.01987 -0.97798 Alpha occ. eigenvalues -- -0.95454 -0.90654 -0.85641 -0.82174 -0.79650 Alpha occ. eigenvalues -- -0.77990 -0.73788 -0.72550 -0.70340 -0.69224 Alpha occ. eigenvalues -- -0.67861 -0.67104 -0.65703 -0.64600 -0.61900 Alpha occ. eigenvalues -- -0.60801 -0.59665 -0.58927 -0.58092 -0.56869 Alpha occ. eigenvalues -- -0.56245 -0.52197 -0.51233 -0.50480 -0.49944 Alpha occ. eigenvalues -- -0.48621 -0.47685 -0.46896 -0.46274 -0.41004 Alpha virt. eigenvalues -- -0.32103 -0.23714 -0.22911 -0.16668 -0.10680 Alpha virt. eigenvalues -- -0.08660 -0.05710 -0.04315 -0.03892 -0.01610 Alpha virt. eigenvalues -- -0.00820 -0.00119 0.00680 0.01398 0.01865 Alpha virt. eigenvalues -- 0.03313 0.03512 0.03882 0.05929 0.07034 Alpha virt. eigenvalues -- 0.09973 0.11057 0.12107 0.13056 0.15384 Alpha virt. eigenvalues -- 0.19385 0.20894 0.24482 0.27302 0.28630 Alpha virt. eigenvalues -- 0.30599 0.32246 0.33751 0.35024 0.36542 Alpha virt. eigenvalues -- 0.36871 0.38661 0.39425 0.40180 0.40471 Alpha virt. eigenvalues -- 0.42223 0.43344 0.44839 0.45095 0.47768 Alpha virt. eigenvalues -- 0.48007 0.50287 0.52217 0.53413 0.55754 Alpha virt. eigenvalues -- 0.56757 0.57969 0.58470 0.61398 0.61857 Alpha virt. eigenvalues -- 0.62934 0.63885 0.64527 0.66077 0.66825 Alpha virt. eigenvalues -- 0.68074 0.68678 0.69876 0.72342 0.72655 Alpha virt. eigenvalues -- 0.74059 0.75804 0.76355 0.77764 0.78652 Alpha virt. eigenvalues -- 0.79712 0.80056 0.82420 0.82581 0.84667 Alpha virt. eigenvalues -- 0.85796 0.88654 0.90363 0.91166 0.92381 Alpha virt. eigenvalues -- 0.95239 0.96487 0.98271 0.99820 1.03620 Alpha virt. eigenvalues -- 1.09463 1.11216 1.12340 1.16629 1.20282 Alpha virt. eigenvalues -- 1.20673 1.22906 1.25038 1.26123 1.27395 Alpha virt. eigenvalues -- 1.28768 1.31093 1.33522 1.35042 1.45432 Alpha virt. eigenvalues -- 1.47113 1.48132 1.49158 1.50261 1.54358 Alpha virt. eigenvalues -- 1.54824 1.55845 1.57642 1.59538 1.62730 Alpha virt. eigenvalues -- 1.63770 1.63889 1.64564 1.66805 1.68612 Alpha virt. eigenvalues -- 1.69642 1.73284 1.74533 1.76134 1.77519 Alpha virt. eigenvalues -- 1.78251 1.79425 1.80995 1.82698 1.84302 Alpha virt. eigenvalues -- 1.86287 1.87787 1.88897 1.91909 1.93849 Alpha virt. eigenvalues -- 1.97035 1.99038 1.99820 2.02141 2.04804 Alpha virt. eigenvalues -- 2.09248 2.10448 2.13113 2.15317 2.19632 Alpha virt. eigenvalues -- 2.22324 2.22891 2.25057 2.27792 2.30746 Alpha virt. eigenvalues -- 2.33391 2.37193 2.38816 2.41195 2.42815 Alpha virt. eigenvalues -- 2.47281 2.48604 2.50731 2.52894 2.55331 Alpha virt. eigenvalues -- 2.59319 2.61946 2.66206 2.70708 2.73615 Alpha virt. eigenvalues -- 2.74090 2.81763 2.84430 2.90156 2.97565 Alpha virt. eigenvalues -- 3.13582 3.50174 3.65815 3.73198 3.80891 Alpha virt. eigenvalues -- 3.87706 3.94579 3.98036 4.02297 4.12660 Alpha virt. eigenvalues -- 4.16213 4.24178 4.33247 4.41567 4.55564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.302845 0.342923 -0.123114 0.011413 -0.000083 -0.000013 2 C 0.342923 4.542186 0.233668 -0.039529 0.005703 -0.000481 3 C -0.123114 0.233668 5.211178 0.430082 -0.024071 -0.021975 4 C 0.011413 -0.039529 0.430082 5.217869 0.280231 -0.050693 5 C -0.000083 0.005703 -0.024071 0.280231 5.436947 0.332436 6 C -0.000013 -0.000481 -0.021975 -0.050693 0.332436 4.984018 7 C -0.000261 0.004574 -0.033133 -0.032113 -0.027494 0.518327 8 C -0.015887 -0.017489 0.431172 -0.050844 -0.034965 -0.003043 9 C -0.038633 -0.021024 -0.050427 0.008446 0.000057 0.006292 10 C 0.313786 -0.025728 0.002298 -0.000834 -0.000013 -0.000207 11 H -0.038303 -0.002209 0.000569 -0.000208 -0.000004 0.000006 12 H -0.024185 0.002584 0.000213 0.000023 -0.000000 0.000002 13 H 0.003484 0.000241 0.003470 -0.000224 0.000018 0.000229 14 H -0.002472 0.000184 -0.002617 -0.000345 -0.000040 -0.000255 15 H 0.000014 -0.000029 0.004224 -0.000206 0.004577 -0.039091 16 H -0.000000 0.000005 0.000333 0.003118 -0.034852 0.354655 17 N 0.000000 -0.000024 0.000885 -0.026547 0.160111 -0.025499 18 O -0.000000 -0.000022 0.001694 0.009129 -0.108789 0.003997 19 O -0.000000 0.000000 0.000069 0.003739 -0.106689 0.008647 20 H 0.000001 -0.000119 -0.002674 -0.019726 0.335614 -0.020786 21 H 0.000802 -0.005613 -0.029610 0.340452 -0.032533 0.002722 22 O -0.073878 0.581060 -0.094194 0.003739 0.000953 -0.000013 23 H 0.357406 -0.020950 0.005204 -0.000176 0.000002 -0.000000 24 H 0.360924 -0.027618 0.002542 -0.000388 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000261 -0.015887 -0.038633 0.313786 -0.038303 -0.024185 2 C 0.004574 -0.017489 -0.021024 -0.025728 -0.002209 0.002584 3 C -0.033133 0.431172 -0.050427 0.002298 0.000569 0.000213 4 C -0.032113 -0.050844 0.008446 -0.000834 -0.000208 0.000023 5 C -0.027494 -0.034965 0.000057 -0.000013 -0.000004 -0.000000 6 C 0.518327 -0.003043 0.006292 -0.000207 0.000006 0.000002 7 C 4.967764 0.449376 -0.063260 0.003760 0.000040 -0.000132 8 C 0.449376 4.834872 0.358549 -0.031297 -0.003430 0.003725 9 C -0.063260 0.358549 5.205487 0.333667 -0.041111 -0.026527 10 C 0.003760 -0.031297 0.333667 5.062811 0.385300 0.376609 11 H 0.000040 -0.003430 -0.041111 0.385300 0.532536 -0.027779 12 H -0.000132 0.003725 -0.026527 0.376609 -0.027779 0.503406 13 H -0.002606 -0.035023 0.369637 -0.027838 -0.002578 -0.001580 14 H -0.001787 -0.025644 0.351256 -0.028932 0.004413 -0.004974 15 H 0.372816 -0.039002 -0.005717 0.000126 -0.000003 -0.000003 16 H -0.019417 0.002787 -0.000112 0.000001 0.000000 -0.000000 17 N 0.001357 -0.000133 0.000002 0.000000 -0.000000 -0.000000 18 O 0.000012 0.000017 -0.000000 0.000000 0.000000 0.000000 19 O 0.001221 -0.000012 -0.000000 0.000000 0.000000 0.000000 20 H -0.001741 0.000794 0.000010 -0.000001 0.000000 0.000000 21 H 0.000036 0.004343 -0.000108 -0.000036 -0.000003 0.000000 22 O -0.000056 0.004091 0.000104 0.002268 0.000096 -0.000050 23 H 0.000008 0.000152 0.003545 -0.025035 -0.002577 -0.001912 24 H -0.000018 -0.000366 -0.002561 -0.037568 0.004523 -0.004750 13 14 15 16 17 18 1 C 0.003484 -0.002472 0.000014 -0.000000 0.000000 -0.000000 2 C 0.000241 0.000184 -0.000029 0.000005 -0.000024 -0.000022 3 C 0.003470 -0.002617 0.004224 0.000333 0.000885 0.001694 4 C -0.000224 -0.000345 -0.000206 0.003118 -0.026547 0.009129 5 C 0.000018 -0.000040 0.004577 -0.034852 0.160111 -0.108789 6 C 0.000229 -0.000255 -0.039091 0.354655 -0.025499 0.003997 7 C -0.002606 -0.001787 0.372816 -0.019417 0.001357 0.000012 8 C -0.035023 -0.025644 -0.039002 0.002787 -0.000133 0.000017 9 C 0.369637 0.351256 -0.005717 -0.000112 0.000002 -0.000000 10 C -0.027838 -0.028932 0.000126 0.000001 0.000000 0.000000 11 H -0.002578 0.004413 -0.000003 0.000000 -0.000000 0.000000 12 H -0.001580 -0.004974 -0.000003 -0.000000 -0.000000 0.000000 13 H 0.492901 -0.021851 0.004210 -0.000008 0.000000 -0.000000 14 H -0.021851 0.494782 0.000347 0.000004 -0.000000 0.000000 15 H 0.004210 0.000347 0.482447 -0.003820 -0.000028 0.000001 16 H -0.000008 0.000004 -0.003820 0.432920 -0.003621 0.000115 17 N 0.000000 -0.000000 -0.000028 -0.003621 5.808947 0.299171 18 O -0.000000 0.000000 0.000001 0.000115 0.299171 8.160925 19 O -0.000000 0.000000 0.000003 0.010587 0.301645 -0.085084 20 H -0.000001 0.000009 -0.000136 -0.000190 -0.022159 -0.001006 21 H 0.000001 0.000002 0.000010 -0.000072 -0.003140 0.010615 22 O 0.000002 -0.000003 0.000000 -0.000000 -0.000000 0.000001 23 H -0.000092 -0.000010 -0.000000 0.000000 -0.000000 0.000000 24 H 0.000006 0.003954 -0.000001 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000001 0.000802 -0.073878 0.357406 0.360924 2 C 0.000000 -0.000119 -0.005613 0.581060 -0.020950 -0.027618 3 C 0.000069 -0.002674 -0.029610 -0.094194 0.005204 0.002542 4 C 0.003739 -0.019726 0.340452 0.003739 -0.000176 -0.000388 5 C -0.106689 0.335614 -0.032533 0.000953 0.000002 0.000002 6 C 0.008647 -0.020786 0.002722 -0.000013 -0.000000 0.000000 7 C 0.001221 -0.001741 0.000036 -0.000056 0.000008 -0.000018 8 C -0.000012 0.000794 0.004343 0.004091 0.000152 -0.000366 9 C -0.000000 0.000010 -0.000108 0.000104 0.003545 -0.002561 10 C 0.000000 -0.000001 -0.000036 0.002268 -0.025035 -0.037568 11 H 0.000000 0.000000 -0.000003 0.000096 -0.002577 0.004523 12 H 0.000000 0.000000 0.000000 -0.000050 -0.001912 -0.004750 13 H -0.000000 -0.000001 0.000001 0.000002 -0.000092 0.000006 14 H 0.000000 0.000009 0.000002 -0.000003 -0.000010 0.003954 15 H 0.000003 -0.000136 0.000010 0.000000 -0.000000 -0.000001 16 H 0.010587 -0.000190 -0.000072 -0.000000 0.000000 0.000000 17 N 0.301645 -0.022159 -0.003140 -0.000000 -0.000000 -0.000000 18 O -0.085084 -0.001006 0.010615 0.000001 0.000000 0.000000 19 O 8.165197 -0.001003 0.000117 -0.000000 0.000000 0.000000 20 H -0.001003 0.423864 0.000135 0.000007 -0.000000 0.000000 21 H 0.000117 0.000135 0.418379 0.019295 -0.000015 -0.000023 22 O -0.000000 0.000007 0.019295 7.955609 0.002094 -0.000404 23 H 0.000000 -0.000000 -0.000015 0.002094 0.474403 -0.017770 24 H 0.000000 0.000000 -0.000023 -0.000404 -0.017770 0.513771 Mulliken charges: 1 1 C -0.376770 2 C 0.447707 3 C 0.054211 4 C -0.086409 5 C -0.187115 6 C -0.049276 7 C -0.137275 8 C 0.167257 9 C -0.387574 10 C -0.303137 11 H 0.190724 12 H 0.205328 13 H 0.217602 14 H 0.233980 15 H 0.219260 16 H 0.257569 17 N 0.509031 18 O -0.290775 19 O -0.298439 20 H 0.309108 21 H 0.274245 22 O -0.400721 23 H 0.225722 24 H 0.205744 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054696 2 C 0.447707 3 C 0.054211 4 C 0.187836 5 C 0.121994 6 C 0.208293 7 C 0.081985 8 C 0.167257 9 C 0.064009 10 C 0.092915 17 N 0.509031 18 O -0.290775 19 O -0.298439 22 O -0.400721 APT charges: 1 1 C -0.081191 2 C 0.813373 3 C -0.479596 4 C 0.225457 5 C -0.354582 6 C 0.195023 7 C -0.353603 8 C 0.714763 9 C -0.180470 10 C 0.140292 11 H -0.006253 12 H 0.012006 13 H 0.028516 14 H 0.052270 15 H 0.084391 16 H 0.126132 17 N 1.437730 18 O -0.595556 19 O -0.618514 20 H 0.194400 21 H 0.151301 22 O -0.576160 23 H 0.040102 24 H 0.030169 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010920 2 C 0.813373 3 C -0.479596 4 C 0.376758 5 C -0.160182 6 C 0.321156 7 C -0.269213 8 C 0.714763 9 C -0.099684 10 C 0.146044 17 N 1.437730 18 O -0.595556 19 O -0.618514 22 O -0.576160 Electronic spatial extent (au): = 2936.4922 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8610 Y= 5.8924 Z= -2.1763 Tot= 6.9023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4939 YY= -70.5420 ZZ= -72.6947 XY= 2.8298 XZ= 6.5209 YZ= -0.1808 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7496 YY= -4.2985 ZZ= -6.4512 XY= 2.8298 XZ= 6.5209 YZ= -0.1808 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.6621 YYY= 40.0307 ZZZ= 0.2617 XYY= -8.7376 XXY= 13.1962 XXZ= -12.8190 XZZ= -7.8925 YZZ= -5.2410 YYZ= 0.1590 XYZ= -0.7928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2411.1599 YYYY= -845.8249 ZZZZ= -144.7227 XXXY= -1.4455 XXXZ= 51.7005 YYYX= 25.0990 YYYZ= -1.1845 ZZZX= -4.7401 ZZZY= 0.7453 XXYY= -554.1076 XXZZ= -424.0591 YYZZ= -172.4117 XXYZ= -2.6069 YYXZ= 8.0260 ZZXY= 2.4770 N-N= 8.645697381039D+02 E-N=-3.266022853201D+03 KE= 6.609737734642D+02 Exact polarizability: 174.869 6.036 126.895 1.099 0.322 63.889 Approx polarizability: 267.469 12.318 242.390 -1.039 1.135 102.507 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 --- -1.4636 -0.0005 -0.0002 0.0003 2.2020 3.3888 Low frequencies --- 33.0444 45.7419 85.0910 Diagonal vibrational polarizability: 52.2305716 17.5302533 32.8024121 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 -- 33.0443 45.7417 85.0910 Red. masses -- 14.0684 5.4181 2.9629 Frc consts -- 0.0091 0.0067 0.0126 IR Inten -- 0.6798 1.2736 3.3639 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.02 0.00 -0.20 -0.01 0.04 -0.20 2 6 0.02 -0.01 -0.11 0.00 -0.00 0.05 -0.01 0.00 -0.01 3 6 0.01 -0.01 -0.02 0.01 0.01 0.07 -0.01 -0.01 -0.02 4 6 0.01 -0.01 -0.01 0.00 0.01 0.09 -0.00 -0.01 -0.08 5 6 0.00 -0.01 0.02 0.01 0.03 0.09 -0.01 -0.01 -0.10 6 6 0.00 -0.01 0.05 0.01 0.01 0.19 -0.01 -0.01 -0.13 7 6 0.00 -0.01 0.08 0.01 0.01 0.18 -0.02 -0.01 -0.04 8 6 0.00 -0.01 0.05 0.02 0.01 0.07 -0.02 -0.01 0.05 9 6 -0.00 -0.02 0.11 0.04 0.01 -0.08 -0.05 0.01 0.21 10 6 -0.01 -0.05 0.06 0.13 0.01 -0.21 0.01 -0.06 -0.00 11 1 -0.03 -0.13 0.04 0.29 0.01 -0.17 0.09 -0.23 -0.00 12 1 -0.01 -0.05 0.10 0.13 0.01 -0.37 0.00 -0.04 -0.01 13 1 -0.02 -0.05 0.16 0.10 -0.00 -0.06 -0.13 -0.11 0.43 14 1 0.01 0.05 0.13 -0.08 0.03 -0.12 -0.05 0.29 0.28 15 1 -0.01 -0.02 0.12 0.02 -0.00 0.24 -0.03 -0.01 -0.02 16 1 -0.01 -0.02 0.07 0.01 0.01 0.24 -0.00 -0.00 -0.19 17 7 -0.01 0.03 0.02 -0.06 -0.02 -0.09 0.03 0.01 0.01 18 8 0.21 0.11 0.59 -0.05 -0.02 -0.12 0.04 0.02 0.05 19 8 -0.26 -0.01 -0.55 -0.12 -0.04 -0.19 0.06 0.02 0.04 20 1 -0.00 0.02 0.02 0.12 0.11 0.04 -0.07 -0.06 -0.07 21 1 0.02 -0.01 -0.05 -0.01 0.02 0.08 0.00 -0.01 -0.09 22 8 0.03 -0.01 -0.24 -0.02 -0.00 0.24 -0.01 -0.00 0.15 23 1 0.00 -0.04 -0.07 0.11 0.01 -0.30 0.12 0.01 -0.41 24 1 0.03 0.06 -0.02 -0.15 -0.00 -0.27 -0.20 0.22 -0.25 4 5 6 A A A Frequencies -- 103.7441 177.8897 194.4828 Red. masses -- 5.9644 5.3677 3.2546 Frc consts -- 0.0378 0.1001 0.0725 IR Inten -- 2.0003 4.2510 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.09 0.05 0.06 0.05 -0.03 -0.06 0.08 2 6 -0.09 -0.00 0.03 0.07 -0.01 -0.00 -0.06 -0.00 0.09 3 6 -0.02 0.05 -0.15 -0.01 -0.09 -0.09 -0.04 0.01 0.17 4 6 -0.01 0.09 -0.28 0.00 -0.09 -0.23 -0.01 0.01 0.01 5 6 -0.02 0.10 -0.12 -0.02 -0.07 -0.15 -0.00 -0.01 -0.11 6 6 -0.01 0.08 0.09 -0.03 -0.10 0.06 -0.02 0.00 -0.14 7 6 0.00 0.05 0.11 -0.07 -0.10 0.25 -0.04 0.00 0.07 8 6 0.00 0.04 -0.05 -0.05 -0.08 0.05 -0.04 0.01 0.16 9 6 0.03 -0.02 -0.10 -0.07 -0.01 -0.07 -0.03 0.01 0.02 10 6 -0.05 -0.03 0.01 0.00 0.10 -0.02 0.14 0.06 -0.15 11 1 -0.11 0.05 0.00 0.03 0.16 -0.01 0.44 0.21 -0.05 12 1 -0.03 -0.07 0.03 -0.02 0.16 -0.08 0.14 0.05 -0.49 13 1 0.10 0.04 -0.20 -0.07 0.06 -0.19 0.03 0.00 0.04 14 1 0.06 -0.17 -0.13 -0.14 -0.14 -0.13 -0.21 0.06 -0.03 15 1 0.01 0.04 0.25 -0.09 -0.12 0.47 -0.06 0.01 0.06 16 1 -0.01 0.08 0.23 -0.04 -0.11 0.12 -0.01 0.01 -0.29 17 7 0.09 -0.05 0.00 -0.02 0.06 -0.02 0.04 -0.01 -0.03 18 8 0.27 -0.05 0.05 -0.14 0.09 0.08 0.07 -0.00 0.01 19 8 0.01 -0.14 0.04 0.10 0.18 0.00 0.05 -0.01 0.01 20 1 -0.16 0.25 -0.09 -0.12 0.01 -0.12 -0.01 -0.09 -0.09 21 1 -0.02 0.09 -0.39 0.01 -0.09 -0.37 0.00 0.01 -0.04 22 8 -0.17 0.01 0.18 0.17 -0.04 0.05 -0.08 0.01 -0.12 23 1 -0.15 -0.08 0.20 0.03 0.10 0.13 -0.09 -0.03 0.20 24 1 0.02 -0.16 0.12 0.10 0.02 0.07 -0.01 -0.29 0.06 7 8 9 A A A Frequencies -- 259.2519 290.7481 308.0275 Red. masses -- 2.8906 6.6994 3.8669 Frc consts -- 0.1145 0.3337 0.2162 IR Inten -- 1.3139 8.0311 10.8732 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.10 0.02 0.07 -0.01 -0.07 0.00 0.04 2 6 0.02 0.01 -0.00 0.05 -0.09 0.07 -0.03 -0.07 0.02 3 6 0.02 0.00 -0.13 -0.08 -0.14 0.13 -0.03 -0.08 -0.04 4 6 0.00 0.02 -0.13 -0.14 0.05 -0.05 -0.04 -0.06 0.05 5 6 -0.03 0.02 0.03 -0.09 0.19 -0.04 0.01 0.01 0.12 6 6 0.02 0.00 0.05 0.01 0.17 -0.05 -0.04 0.01 0.19 7 6 0.05 -0.01 -0.11 0.07 -0.00 -0.06 -0.02 -0.01 -0.11 8 6 0.04 -0.01 -0.06 -0.03 -0.13 0.05 -0.07 -0.06 -0.08 9 6 0.02 0.03 0.12 -0.04 -0.09 -0.03 -0.16 0.04 0.06 10 6 0.16 0.04 -0.05 0.01 0.03 0.02 -0.06 0.07 -0.07 11 1 0.40 0.13 0.02 0.02 0.03 0.02 0.10 0.12 -0.03 12 1 0.16 0.04 -0.31 -0.01 0.08 -0.01 -0.07 0.10 -0.23 13 1 -0.09 -0.09 0.34 -0.05 -0.01 -0.18 -0.33 -0.09 0.29 14 1 0.01 0.33 0.19 -0.10 -0.22 -0.09 -0.16 0.36 0.14 15 1 0.05 -0.00 -0.14 0.23 -0.02 -0.14 0.05 -0.02 -0.14 16 1 0.03 0.02 0.16 0.09 0.27 -0.11 -0.07 -0.04 0.40 17 7 -0.10 -0.02 0.05 -0.07 0.09 0.01 0.14 0.06 -0.05 18 8 -0.11 -0.02 0.02 0.17 0.06 -0.07 0.14 0.05 -0.06 19 8 -0.11 -0.03 0.02 -0.22 -0.09 0.11 0.13 0.06 -0.06 20 1 -0.13 0.08 0.05 -0.16 0.22 -0.02 0.15 0.15 0.05 21 1 0.01 0.02 -0.18 -0.31 0.08 -0.16 -0.11 -0.04 0.08 22 8 0.02 0.01 0.02 0.31 -0.14 -0.01 0.01 -0.08 -0.01 23 1 -0.07 -0.04 0.25 0.13 0.08 -0.14 -0.05 0.07 0.14 24 1 0.15 -0.22 0.12 -0.11 0.15 -0.05 -0.04 -0.11 0.04 10 11 12 A A A Frequencies -- 359.0577 419.8804 438.3961 Red. masses -- 3.1018 4.1045 4.1639 Frc consts -- 0.2356 0.4263 0.4715 IR Inten -- 1.8829 4.7789 1.8606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 -0.03 0.18 -0.15 -0.02 0.02 0.08 0.01 2 6 -0.06 0.01 0.12 0.11 0.03 -0.02 -0.05 0.19 -0.05 3 6 -0.04 -0.00 0.21 0.01 0.07 0.10 -0.12 -0.03 -0.10 4 6 0.01 -0.03 -0.17 0.03 0.05 -0.06 -0.11 -0.10 0.04 5 6 0.01 -0.02 -0.01 -0.03 0.02 0.04 -0.07 -0.05 0.05 6 6 0.04 -0.04 0.13 -0.17 0.05 0.05 -0.01 -0.06 0.03 7 6 0.07 0.01 -0.16 -0.16 0.11 -0.12 0.00 -0.06 -0.05 8 6 0.03 0.00 0.04 -0.14 0.09 0.08 -0.04 -0.09 0.02 9 6 0.05 0.01 -0.02 -0.05 -0.12 0.00 0.02 -0.20 0.04 10 6 0.00 0.03 0.04 -0.00 -0.16 -0.04 0.18 -0.01 0.12 11 1 -0.01 0.03 0.03 -0.05 -0.24 -0.07 0.39 0.03 0.17 12 1 0.02 -0.02 0.04 -0.05 -0.03 0.06 0.15 0.07 -0.14 13 1 0.07 0.07 -0.14 0.17 -0.09 -0.05 0.08 -0.03 -0.27 14 1 0.03 -0.12 -0.06 -0.14 -0.22 -0.06 -0.00 -0.53 -0.06 15 1 0.07 0.02 -0.31 -0.17 0.13 -0.27 0.01 -0.06 -0.07 16 1 0.03 -0.05 0.34 -0.23 -0.03 0.12 -0.00 -0.05 0.06 17 7 0.01 -0.05 0.00 0.03 -0.01 -0.01 0.04 0.04 -0.03 18 8 -0.07 -0.04 0.04 -0.02 -0.01 0.00 0.09 0.03 -0.04 19 8 0.06 0.01 -0.03 0.05 0.03 -0.03 0.01 0.02 -0.00 20 1 -0.08 0.17 0.00 -0.00 0.06 0.03 0.02 0.01 0.01 21 1 0.08 -0.03 -0.52 0.06 0.05 -0.26 -0.12 -0.10 0.12 22 8 -0.04 0.01 -0.06 0.10 0.04 0.04 -0.03 0.19 0.02 23 1 0.09 0.06 -0.27 -0.00 -0.17 0.18 -0.08 -0.10 -0.15 24 1 -0.31 0.21 -0.11 0.37 -0.28 0.04 -0.01 0.21 0.02 13 14 15 A A A Frequencies -- 482.6273 493.5754 529.8724 Red. masses -- 5.2446 3.8080 2.6934 Frc consts -- 0.7198 0.5466 0.4455 IR Inten -- 3.5554 1.0714 7.6055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.02 0.05 0.03 -0.02 0.06 -0.01 -0.03 2 6 -0.07 -0.02 -0.03 0.04 -0.01 -0.11 -0.00 0.12 -0.04 3 6 -0.05 -0.00 -0.13 0.04 -0.06 -0.03 -0.08 -0.04 0.12 4 6 -0.10 0.12 0.03 0.07 -0.07 -0.09 -0.08 -0.03 0.03 5 6 -0.02 0.11 0.06 0.11 0.01 0.18 0.01 0.04 -0.10 6 6 0.00 0.21 -0.05 0.11 0.04 -0.08 0.10 0.04 0.02 7 6 0.04 0.09 0.04 0.09 0.01 0.00 0.12 -0.02 0.02 8 6 -0.02 -0.01 0.04 -0.06 -0.08 0.19 0.01 -0.08 -0.05 9 6 -0.02 -0.05 0.02 -0.14 -0.02 0.00 -0.04 -0.03 -0.03 10 6 0.03 0.01 0.03 -0.09 0.08 -0.03 -0.07 -0.02 -0.07 11 1 0.21 0.09 0.08 -0.09 0.06 -0.04 -0.27 -0.12 -0.14 12 1 0.04 -0.02 -0.19 -0.12 0.15 -0.01 -0.09 0.04 0.18 13 1 0.05 0.03 -0.13 -0.07 0.06 -0.15 -0.22 -0.18 0.25 14 1 -0.05 -0.24 -0.04 -0.33 -0.19 -0.11 -0.02 0.33 0.08 15 1 0.17 0.08 -0.04 0.20 0.02 -0.23 0.19 -0.04 0.06 16 1 0.08 0.30 -0.36 0.12 0.06 -0.39 0.15 0.10 0.06 17 7 0.08 -0.17 0.03 0.04 0.02 0.13 -0.03 -0.05 -0.06 18 8 -0.17 -0.17 0.09 -0.02 -0.00 -0.06 -0.03 -0.03 0.05 19 8 0.22 -0.02 -0.12 -0.05 -0.01 -0.04 0.04 -0.02 0.01 20 1 -0.05 0.15 0.06 -0.02 0.00 0.22 0.02 0.11 -0.10 21 1 -0.25 0.13 0.27 0.06 -0.06 -0.35 -0.14 -0.02 0.04 22 8 0.12 -0.06 0.01 -0.13 0.03 0.03 0.01 0.13 0.02 23 1 -0.10 -0.02 -0.07 0.01 0.10 0.14 -0.21 -0.03 0.29 24 1 -0.16 0.09 0.01 0.22 -0.00 0.05 0.37 -0.25 0.07 16 17 18 A A A Frequencies -- 547.7078 595.3432 609.6652 Red. masses -- 4.3975 4.3010 3.9386 Frc consts -- 0.7772 0.8982 0.8625 IR Inten -- 22.7503 3.6829 22.4192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 -0.00 -0.03 -0.04 0.04 0.05 -0.01 0.02 2 6 -0.14 0.10 -0.07 0.02 0.05 0.20 0.01 0.06 0.16 3 6 -0.10 0.07 -0.01 0.02 0.02 -0.06 -0.02 -0.02 0.06 4 6 -0.01 -0.10 -0.04 0.09 -0.11 0.00 -0.04 0.04 -0.08 5 6 0.02 -0.09 0.09 0.20 -0.01 -0.07 -0.07 0.02 0.09 6 6 0.09 -0.10 -0.03 0.11 0.04 -0.02 -0.07 0.01 -0.08 7 6 0.04 0.07 0.01 0.03 0.21 0.04 -0.05 -0.11 0.09 8 6 0.02 0.11 0.08 -0.11 0.04 -0.15 0.02 -0.05 -0.14 9 6 0.08 0.06 0.00 -0.16 -0.16 0.01 0.05 -0.02 -0.07 10 6 -0.06 -0.09 -0.07 -0.04 -0.07 -0.03 0.02 -0.04 -0.01 11 1 -0.08 -0.05 -0.07 0.16 -0.01 0.03 -0.15 -0.07 -0.06 12 1 0.01 -0.27 -0.05 -0.10 0.07 -0.26 0.02 -0.02 0.17 13 1 0.17 0.03 0.06 -0.13 -0.18 0.03 -0.16 -0.19 0.24 14 1 0.03 0.08 -0.01 -0.09 -0.10 0.04 0.20 0.36 0.09 15 1 -0.08 0.10 -0.07 0.05 0.18 0.32 -0.03 -0.12 0.17 16 1 0.05 -0.16 -0.12 -0.03 -0.14 0.17 -0.02 0.08 -0.19 17 7 0.03 0.04 0.07 -0.01 0.01 0.04 0.12 0.02 0.25 18 8 0.04 0.02 -0.06 -0.05 0.02 0.01 0.01 -0.03 -0.11 19 8 -0.03 0.01 -0.02 -0.06 -0.04 0.02 0.01 0.03 -0.12 20 1 -0.06 -0.08 0.11 0.08 -0.05 -0.02 -0.42 -0.13 0.23 21 1 0.15 -0.12 -0.19 0.10 -0.11 0.17 -0.08 0.05 -0.09 22 8 0.23 0.01 0.05 0.04 0.06 -0.06 0.01 0.07 -0.04 23 1 -0.53 -0.14 0.21 0.19 -0.03 -0.24 0.12 -0.03 -0.10 24 1 -0.02 -0.28 0.07 -0.41 0.08 -0.10 -0.15 -0.02 -0.06 19 20 21 A A A Frequencies -- 683.1621 699.6939 737.1317 Red. masses -- 5.1389 2.6371 2.7712 Frc consts -- 1.4131 0.7607 0.8872 IR Inten -- 2.6902 12.9055 10.2452 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 -0.03 -0.07 0.02 -0.03 0.10 -0.02 -0.02 2 6 0.00 -0.12 -0.15 -0.02 0.01 -0.13 0.01 -0.02 0.14 3 6 -0.18 -0.04 0.11 0.06 0.02 0.10 -0.04 0.04 -0.13 4 6 -0.14 -0.20 0.01 0.06 0.13 0.06 -0.08 0.02 0.02 5 6 -0.00 -0.05 -0.06 0.04 0.03 -0.15 -0.12 -0.04 -0.09 6 6 0.06 0.02 -0.03 -0.00 -0.02 0.00 0.10 -0.09 0.04 7 6 -0.01 0.27 0.03 0.01 -0.07 -0.06 0.07 0.02 -0.06 8 6 -0.06 0.11 -0.10 0.03 -0.02 -0.03 0.01 0.05 0.13 9 6 0.08 0.06 -0.00 -0.07 -0.04 0.06 -0.03 0.04 0.06 10 6 0.12 0.08 0.10 -0.03 0.01 0.02 -0.03 0.01 -0.07 11 1 0.11 0.06 0.10 0.21 0.04 0.09 -0.22 -0.16 -0.14 12 1 0.11 0.11 0.10 -0.04 0.02 -0.24 -0.07 0.09 0.21 13 1 -0.00 0.06 0.00 -0.02 0.09 -0.18 0.19 0.14 -0.11 14 1 0.23 0.09 0.07 -0.06 -0.29 -0.01 -0.27 -0.19 -0.10 15 1 -0.12 0.27 0.24 -0.01 -0.11 0.29 -0.03 0.04 0.01 16 1 -0.08 -0.15 0.18 -0.02 -0.04 0.55 0.14 -0.04 0.21 17 7 0.06 0.01 0.11 0.06 0.01 0.15 0.02 -0.00 0.07 18 8 -0.01 -0.02 -0.04 -0.03 -0.00 -0.04 0.02 -0.03 -0.03 19 8 0.00 -0.01 -0.04 -0.02 -0.01 -0.04 0.01 0.03 -0.03 20 1 -0.24 -0.04 0.02 -0.21 -0.22 -0.03 -0.32 0.04 -0.03 21 1 -0.16 -0.20 -0.05 0.06 0.13 0.12 -0.07 0.02 0.48 22 8 -0.07 -0.13 0.03 0.01 -0.01 0.03 -0.00 -0.01 -0.04 23 1 0.06 0.02 0.05 -0.22 -0.02 0.11 0.18 0.11 0.07 24 1 0.37 0.12 0.07 0.18 -0.00 0.07 -0.02 -0.19 -0.09 22 23 24 A A A Frequencies -- 788.9472 827.7503 840.8100 Red. masses -- 5.0947 1.4833 6.2418 Frc consts -- 1.8684 0.5988 2.5999 IR Inten -- 43.3425 20.9463 204.3968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 -0.00 0.01 -0.01 -0.07 0.01 -0.00 2 6 -0.03 0.04 0.05 -0.01 0.01 0.04 -0.01 0.03 -0.01 3 6 0.02 -0.11 -0.08 -0.00 -0.02 -0.04 0.06 -0.12 -0.05 4 6 0.01 -0.13 0.01 -0.01 -0.02 0.02 0.05 -0.12 0.02 5 6 0.14 0.06 -0.11 -0.00 0.00 0.08 0.24 0.08 -0.17 6 6 -0.13 0.10 0.04 -0.02 0.07 -0.12 -0.12 0.09 0.10 7 6 -0.07 -0.04 -0.06 0.01 0.01 -0.05 -0.07 0.03 -0.04 8 6 -0.01 -0.07 0.12 0.00 -0.02 0.03 -0.06 -0.07 0.08 9 6 0.11 0.11 -0.00 0.03 0.01 0.02 0.07 0.06 -0.03 10 6 0.07 0.00 -0.02 0.02 0.02 -0.02 0.08 0.00 0.01 11 1 -0.27 -0.13 -0.12 -0.13 -0.07 -0.07 -0.16 -0.04 -0.05 12 1 0.14 -0.15 0.38 0.04 -0.01 0.17 0.14 -0.16 0.25 13 1 0.14 0.11 -0.01 0.06 0.04 -0.03 0.05 0.02 0.05 14 1 -0.07 0.06 -0.08 -0.09 -0.02 -0.04 -0.04 0.12 -0.05 15 1 0.04 -0.05 -0.09 0.01 -0.05 0.57 0.11 0.03 -0.33 16 1 -0.23 -0.01 0.12 -0.08 0.01 0.55 -0.21 -0.01 -0.08 17 7 0.24 0.09 0.03 -0.04 -0.02 -0.03 -0.25 -0.09 0.15 18 8 -0.17 0.14 0.02 0.02 -0.03 0.01 0.15 -0.17 -0.05 19 8 -0.05 -0.21 0.01 0.01 0.02 0.00 -0.01 0.24 -0.03 20 1 0.15 0.08 -0.12 0.15 -0.30 0.06 -0.17 0.04 -0.01 21 1 -0.24 -0.10 0.27 0.01 -0.02 -0.34 -0.16 -0.09 0.38 22 8 -0.00 0.04 -0.01 -0.00 0.00 -0.01 -0.01 0.03 -0.00 23 1 -0.15 -0.01 0.07 -0.02 0.04 0.05 -0.16 -0.07 -0.00 24 1 -0.03 -0.20 -0.04 -0.03 -0.11 -0.03 -0.05 -0.07 -0.00 25 26 27 A A A Frequencies -- 854.5125 892.8998 903.6960 Red. masses -- 1.8396 2.8970 2.7047 Frc consts -- 0.7914 1.3608 1.3014 IR Inten -- 1.5972 41.7861 18.8463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.12 -0.01 -0.14 0.03 -0.05 0.21 0.01 2 6 0.04 -0.00 -0.09 0.12 0.03 -0.03 0.05 -0.03 0.03 3 6 -0.00 0.02 -0.03 0.04 -0.06 0.03 0.04 -0.02 0.00 4 6 -0.02 0.03 0.05 0.01 -0.16 0.00 0.04 -0.08 -0.01 5 6 -0.03 -0.01 -0.06 -0.13 -0.03 -0.02 -0.08 -0.04 -0.01 6 6 0.01 -0.01 0.00 -0.02 0.12 -0.00 -0.07 0.08 0.01 7 6 0.01 0.03 -0.03 0.04 -0.02 -0.01 -0.01 0.04 0.01 8 6 -0.02 -0.01 0.13 0.02 0.00 -0.01 0.04 0.01 0.00 9 6 0.05 -0.07 -0.11 -0.02 0.19 0.02 0.13 -0.15 0.06 10 6 -0.02 -0.01 -0.02 -0.11 -0.07 0.02 -0.12 -0.03 -0.12 11 1 -0.12 0.31 -0.00 0.28 0.13 0.14 0.07 -0.05 -0.07 12 1 0.01 -0.09 -0.04 -0.05 -0.22 -0.43 -0.10 -0.08 -0.27 13 1 0.02 -0.30 0.32 0.10 0.30 -0.16 0.32 -0.21 0.18 14 1 -0.16 0.43 -0.05 0.08 -0.12 -0.02 0.24 -0.12 0.11 15 1 0.00 0.03 -0.03 0.15 -0.05 0.11 0.04 0.04 -0.03 16 1 -0.00 -0.03 0.22 0.08 0.27 0.09 -0.04 0.11 -0.02 17 7 0.02 0.01 0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 18 8 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.00 19 8 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.00 20 1 -0.02 -0.13 -0.05 -0.19 0.02 -0.00 -0.11 -0.03 -0.00 21 1 0.03 0.02 -0.09 0.05 -0.17 0.06 0.11 -0.10 0.12 22 8 -0.00 0.01 0.02 0.00 0.09 0.01 -0.04 -0.01 -0.01 23 1 0.19 -0.08 -0.25 0.16 -0.16 -0.20 0.01 0.50 0.36 24 1 -0.21 0.40 0.08 -0.14 0.16 0.01 0.17 0.01 0.08 28 29 30 A A A Frequencies -- 938.1547 968.2421 1027.4235 Red. masses -- 2.2928 1.4401 1.4978 Frc consts -- 1.1890 0.7955 0.9315 IR Inten -- 48.2396 13.3815 3.2992 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.04 -0.02 0.00 0.01 0.03 -0.02 0.00 2 6 0.05 0.00 0.00 0.00 -0.00 -0.04 -0.04 0.00 -0.00 3 6 -0.06 -0.04 -0.00 0.02 0.00 0.07 -0.03 0.05 -0.02 4 6 -0.12 0.04 -0.02 0.05 -0.01 -0.12 -0.00 -0.04 0.07 5 6 0.16 0.11 0.05 -0.01 -0.01 0.07 0.02 0.01 -0.05 6 6 0.03 -0.12 -0.04 0.00 -0.01 -0.02 -0.03 0.02 0.10 7 6 -0.03 -0.05 -0.03 -0.00 0.01 -0.07 0.01 -0.04 -0.11 8 6 -0.00 0.02 0.01 -0.01 -0.00 0.02 0.02 0.02 0.01 9 6 0.06 0.05 0.03 -0.00 -0.02 -0.02 0.01 -0.02 0.01 10 6 -0.11 -0.06 -0.04 0.03 0.01 0.01 -0.02 0.03 -0.01 11 1 0.17 0.06 0.04 -0.08 0.09 -0.01 -0.02 0.03 -0.01 12 1 -0.08 -0.13 -0.33 0.05 -0.04 0.08 -0.06 0.14 0.00 13 1 0.25 0.05 0.03 -0.00 -0.06 0.05 0.05 -0.02 0.01 14 1 0.15 -0.08 0.03 -0.15 0.10 -0.05 0.04 -0.02 0.03 15 1 -0.22 -0.05 0.19 -0.09 -0.04 0.51 -0.07 -0.11 0.58 16 1 -0.09 -0.27 0.02 -0.01 -0.02 -0.07 0.09 0.16 -0.57 17 7 -0.02 -0.01 0.01 -0.01 -0.00 -0.04 0.01 0.00 0.04 18 8 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 19 8 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 20 1 0.14 0.21 0.03 -0.18 0.32 0.08 0.12 0.18 -0.09 21 1 -0.53 0.12 -0.01 -0.01 -0.01 0.68 0.19 -0.07 -0.33 22 8 -0.01 0.03 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 23 1 0.20 0.13 0.02 -0.07 -0.07 -0.05 0.06 -0.02 -0.03 24 1 0.03 0.16 0.05 0.03 0.08 0.03 -0.03 -0.01 -0.02 31 32 33 A A A Frequencies -- 1038.4266 1064.6726 1070.7250 Red. masses -- 2.2764 2.2286 2.5160 Frc consts -- 1.4463 1.4884 1.6995 IR Inten -- 27.1672 7.7856 1.2192 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 -0.04 -0.03 -0.04 0.13 -0.06 -0.11 -0.08 2 6 -0.11 0.02 0.00 0.03 0.01 -0.12 0.08 0.01 0.01 3 6 -0.07 0.09 -0.00 -0.00 -0.02 0.06 0.10 -0.13 -0.00 4 6 0.01 -0.07 -0.05 -0.01 -0.02 0.01 -0.02 0.06 0.00 5 6 0.07 0.01 0.02 0.01 0.02 0.00 -0.07 -0.02 -0.00 6 6 -0.06 0.07 -0.05 -0.01 -0.00 -0.01 0.01 -0.05 0.03 7 6 0.01 -0.10 0.04 -0.01 -0.01 0.04 -0.02 0.13 -0.02 8 6 0.05 0.04 0.03 0.04 0.02 -0.12 0.02 -0.05 0.03 9 6 0.05 -0.06 0.02 0.00 -0.04 0.15 0.07 -0.06 0.02 10 6 -0.09 0.11 0.01 0.05 0.06 -0.14 -0.06 0.16 0.03 11 1 0.00 0.26 0.05 -0.37 -0.02 -0.25 -0.04 0.20 0.04 12 1 -0.25 0.51 -0.11 0.03 0.09 0.34 -0.14 0.35 -0.01 13 1 0.18 -0.11 0.12 0.29 0.09 -0.07 0.03 -0.08 0.06 14 1 0.18 -0.04 0.08 -0.30 -0.26 -0.04 0.30 -0.04 0.12 15 1 0.12 -0.09 -0.26 -0.05 0.01 -0.15 -0.14 0.15 0.12 16 1 -0.07 0.06 0.32 -0.00 0.00 -0.03 -0.07 -0.16 -0.18 17 7 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 18 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.01 -0.05 0.04 -0.05 0.07 0.02 -0.01 -0.13 -0.01 21 1 0.12 -0.09 0.29 -0.07 -0.01 -0.07 -0.35 0.12 -0.09 22 8 0.03 -0.03 -0.00 -0.00 0.02 0.02 -0.00 0.05 -0.00 23 1 0.04 -0.20 -0.14 0.23 0.01 -0.15 -0.22 -0.25 -0.10 24 1 0.02 0.00 -0.05 -0.43 0.02 -0.03 -0.17 -0.32 -0.14 34 35 36 A A A Frequencies -- 1094.6700 1132.2706 1147.2127 Red. masses -- 1.3692 1.3454 1.3312 Frc consts -- 0.9667 1.0163 1.0323 IR Inten -- 3.9704 124.7852 18.1803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.01 -0.00 -0.00 -0.02 -0.01 0.05 2 6 0.03 -0.01 0.01 0.02 -0.00 -0.00 0.05 -0.01 -0.07 3 6 0.03 -0.00 -0.03 -0.00 0.01 0.02 -0.05 0.06 0.01 4 6 0.02 -0.04 0.09 0.00 0.00 -0.04 -0.01 0.02 -0.02 5 6 -0.02 0.07 -0.00 -0.06 -0.03 -0.01 0.02 -0.01 0.00 6 6 0.02 -0.03 -0.09 0.00 0.00 -0.04 0.00 0.01 0.00 7 6 -0.02 -0.03 0.02 0.00 -0.00 0.02 0.01 -0.01 -0.02 8 6 -0.01 0.02 0.01 0.00 0.00 -0.01 -0.05 -0.03 0.06 9 6 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.00 0.01 -0.04 10 6 0.01 0.02 0.02 0.00 0.01 0.00 0.01 0.02 -0.01 11 1 0.01 -0.02 0.01 -0.01 0.01 0.00 0.10 -0.36 -0.03 12 1 -0.01 0.05 0.02 0.01 -0.02 0.01 -0.01 0.07 0.05 13 1 -0.05 -0.04 0.02 -0.01 -0.00 -0.01 -0.25 0.01 -0.05 14 1 0.08 0.02 0.03 -0.03 0.00 -0.01 0.53 -0.06 0.16 15 1 -0.12 -0.00 -0.08 0.00 0.01 -0.04 0.14 -0.04 0.05 16 1 -0.05 -0.11 0.23 -0.02 -0.02 0.10 -0.04 -0.04 0.04 17 7 0.00 -0.01 0.00 0.05 0.01 0.07 -0.00 -0.00 0.00 18 8 -0.01 -0.01 0.00 -0.00 -0.07 -0.01 0.00 0.01 -0.00 19 8 0.01 -0.00 -0.00 -0.05 0.05 -0.00 0.00 -0.00 0.00 20 1 -0.30 0.81 0.00 0.85 0.31 -0.36 0.02 -0.05 0.00 21 1 0.23 -0.07 -0.22 -0.03 0.00 0.12 0.11 -0.01 0.16 22 8 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 23 1 -0.07 -0.01 0.02 -0.01 -0.00 0.00 0.23 0.21 0.06 24 1 -0.04 -0.11 -0.04 -0.00 -0.01 -0.00 -0.39 -0.33 -0.13 37 38 39 A A A Frequencies -- 1170.5379 1192.8213 1213.7383 Red. masses -- 1.4577 2.5763 1.7688 Frc consts -- 1.1768 2.1597 1.5352 IR Inten -- 6.6368 41.4347 34.6724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.01 -0.08 -0.06 -0.10 -0.00 -0.04 -0.02 2 6 0.07 -0.02 -0.00 0.21 -0.06 0.04 -0.01 0.00 -0.01 3 6 0.02 0.03 0.00 -0.11 0.13 -0.00 -0.01 0.03 -0.00 4 6 0.01 -0.08 -0.01 -0.06 0.01 -0.01 -0.04 -0.04 -0.01 5 6 0.01 0.06 -0.00 0.05 0.00 0.00 0.02 0.02 -0.00 6 6 0.05 -0.00 0.01 -0.00 0.01 0.01 -0.05 0.03 0.00 7 6 -0.04 -0.07 -0.01 0.01 -0.05 0.01 -0.01 0.03 -0.00 8 6 -0.01 0.10 0.01 -0.08 -0.03 -0.05 0.22 0.00 0.04 9 6 -0.02 -0.04 -0.03 0.07 -0.05 0.05 -0.02 -0.06 0.01 10 6 0.02 0.01 0.03 -0.02 0.11 0.06 -0.02 0.01 0.02 11 1 0.02 -0.06 0.02 -0.12 0.40 0.07 -0.01 0.06 0.03 12 1 -0.00 0.07 0.03 0.24 -0.54 0.01 0.06 -0.22 -0.06 13 1 -0.02 -0.07 0.02 0.04 -0.03 0.02 -0.65 0.06 -0.24 14 1 -0.01 0.07 0.00 -0.30 -0.01 -0.08 -0.20 0.07 -0.04 15 1 -0.48 0.01 -0.08 0.26 -0.10 -0.01 -0.36 0.11 -0.04 16 1 0.48 0.53 0.13 -0.04 -0.04 -0.06 -0.20 -0.15 -0.03 17 7 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 18 8 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 19 8 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 20 1 0.06 -0.20 0.01 0.00 -0.09 0.03 -0.03 -0.02 0.02 21 1 -0.32 -0.03 0.02 0.27 -0.04 0.02 -0.07 -0.04 0.01 22 8 -0.01 -0.00 0.00 -0.01 0.02 -0.01 0.01 0.02 0.00 23 1 -0.10 -0.00 0.02 -0.06 0.08 0.09 0.23 0.24 0.11 24 1 -0.07 -0.15 -0.04 0.08 -0.18 -0.05 -0.04 -0.06 -0.04 40 41 42 A A A Frequencies -- 1245.4316 1277.0778 1285.0297 Red. masses -- 1.5369 1.3309 1.4937 Frc consts -- 1.4046 1.2788 1.4532 IR Inten -- 0.9130 2.4859 56.9583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.01 -0.03 -0.00 0.01 -0.02 0.06 0.04 2 6 0.08 -0.02 -0.01 0.05 -0.02 0.04 0.11 -0.03 0.02 3 6 0.02 0.06 0.01 0.01 0.06 -0.01 -0.06 -0.01 -0.01 4 6 -0.03 -0.04 0.01 -0.00 -0.03 0.01 -0.06 0.01 -0.02 5 6 0.00 -0.04 -0.00 0.00 -0.02 -0.00 0.01 0.07 0.00 6 6 -0.05 0.01 0.00 -0.02 0.00 -0.00 0.01 0.02 0.01 7 6 0.06 -0.03 0.00 0.02 -0.02 -0.01 -0.00 0.01 -0.00 8 6 0.07 0.09 -0.00 0.01 0.04 0.04 0.07 -0.04 0.01 9 6 -0.05 -0.01 -0.04 -0.06 -0.02 0.02 -0.02 0.03 -0.00 10 6 0.02 -0.04 0.05 0.04 0.02 -0.09 -0.00 -0.03 -0.03 11 1 0.12 -0.20 0.06 -0.22 0.11 -0.15 0.04 -0.20 -0.05 12 1 -0.12 0.31 -0.02 0.09 -0.12 0.09 -0.12 0.26 -0.01 13 1 0.16 -0.06 0.07 -0.26 0.04 -0.10 0.03 0.02 -0.00 14 1 -0.30 0.13 -0.11 0.48 -0.17 0.19 -0.01 -0.01 -0.02 15 1 0.44 -0.11 0.05 0.15 -0.04 0.02 -0.32 0.07 -0.03 16 1 -0.27 -0.24 -0.08 -0.05 -0.03 0.01 -0.11 -0.13 -0.04 17 7 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 18 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 8 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 20 1 -0.06 0.03 0.01 -0.04 0.03 0.00 0.10 -0.17 0.00 21 1 -0.43 0.03 -0.09 -0.29 0.02 -0.05 0.54 -0.10 0.11 22 8 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 23 1 -0.17 -0.08 -0.01 -0.20 -0.24 -0.13 -0.38 -0.39 -0.18 24 1 -0.12 -0.19 -0.05 0.26 0.37 0.17 0.02 0.08 0.06 43 44 45 A A A Frequencies -- 1347.4548 1366.0480 1378.9335 Red. masses -- 2.4291 1.3989 2.0449 Frc consts -- 2.5985 1.5381 2.2909 IR Inten -- 0.8989 6.2637 9.4688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.08 0.10 0.01 -0.12 -0.07 -0.05 2 6 -0.03 0.01 -0.01 -0.01 0.00 -0.02 0.04 -0.01 0.01 3 6 0.05 -0.00 0.01 -0.01 -0.02 0.00 -0.02 -0.05 -0.00 4 6 0.03 -0.10 -0.01 -0.01 0.02 -0.00 -0.06 0.04 -0.01 5 6 -0.12 0.27 -0.00 0.02 -0.04 0.00 0.03 -0.07 0.00 6 6 0.04 -0.06 0.02 -0.01 0.02 -0.00 -0.02 0.02 -0.01 7 6 0.04 -0.03 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.00 8 6 -0.02 0.06 0.01 0.04 0.01 0.01 0.05 0.01 0.01 9 6 -0.08 -0.00 -0.02 -0.08 0.01 0.00 -0.08 0.02 -0.02 10 6 0.05 -0.02 0.02 0.01 -0.07 0.01 0.09 -0.09 0.02 11 1 -0.12 0.26 0.01 -0.21 0.62 0.04 -0.18 0.35 0.01 12 1 0.06 -0.03 0.06 0.07 -0.24 -0.05 -0.12 0.46 0.09 13 1 0.22 -0.06 0.10 0.10 -0.04 0.09 0.23 -0.03 0.09 14 1 0.20 -0.04 0.08 0.20 -0.13 0.07 0.15 -0.03 0.05 15 1 0.07 -0.05 0.02 -0.07 0.01 -0.00 -0.04 0.02 -0.00 16 1 -0.28 -0.46 -0.15 -0.01 0.03 0.02 0.04 0.11 0.05 17 7 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.07 -0.03 0.05 18 8 -0.01 -0.04 0.01 0.00 -0.00 -0.00 0.01 0.08 -0.02 19 8 0.00 0.01 -0.00 -0.01 0.00 0.00 0.05 -0.05 -0.02 20 1 0.10 -0.44 0.01 -0.02 0.05 0.00 0.12 0.13 -0.05 21 1 0.15 -0.13 0.09 0.03 0.01 -0.00 0.16 -0.00 0.03 22 8 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.03 -0.00 23 1 0.18 0.24 0.10 -0.14 -0.15 -0.08 0.28 0.43 0.19 24 1 0.05 -0.02 -0.00 -0.27 -0.47 -0.20 0.19 0.14 0.09 46 47 48 A A A Frequencies -- 1383.0210 1407.4353 1435.2883 Red. masses -- 4.6417 1.6444 1.3022 Frc consts -- 5.2310 1.9191 1.5806 IR Inten -- 290.4898 8.3308 94.9056 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.03 0.00 -0.04 -0.00 0.01 0.00 -0.00 2 6 -0.04 0.02 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 3 6 0.07 0.00 0.01 -0.00 -0.04 -0.00 -0.02 -0.09 -0.01 4 6 -0.00 -0.07 -0.01 -0.03 0.02 -0.00 -0.01 0.02 -0.01 5 6 -0.09 0.08 0.00 0.03 -0.05 -0.00 0.02 0.01 0.00 6 6 -0.04 -0.06 -0.01 -0.02 0.04 0.00 -0.02 -0.04 -0.01 7 6 0.01 0.03 0.00 0.04 -0.01 0.00 -0.01 -0.00 0.00 8 6 0.01 0.05 0.00 0.07 0.03 0.01 0.00 0.08 0.02 9 6 0.01 -0.04 0.00 -0.14 -0.02 -0.05 -0.01 -0.08 0.03 10 6 -0.06 0.07 -0.01 -0.01 0.13 0.03 -0.00 -0.01 -0.00 11 1 0.10 -0.22 -0.00 0.12 -0.41 -0.01 -0.03 0.03 -0.01 12 1 0.13 -0.40 -0.06 0.23 -0.46 0.02 -0.00 -0.02 -0.02 13 1 -0.14 -0.01 -0.05 0.57 -0.14 0.18 0.13 0.29 -0.58 14 1 -0.07 0.01 -0.01 0.16 0.04 0.07 0.08 0.60 0.21 15 1 0.28 -0.02 0.03 -0.22 0.04 -0.02 0.24 -0.05 0.01 16 1 0.03 0.03 0.02 -0.08 -0.03 -0.01 0.08 0.10 0.02 17 7 -0.24 -0.09 0.16 0.01 -0.00 -0.00 0.01 0.00 -0.01 18 8 0.03 0.23 -0.05 0.00 -0.00 -0.00 -0.00 -0.01 0.00 19 8 0.19 -0.16 -0.07 -0.01 0.01 0.00 -0.01 0.01 0.00 20 1 0.45 0.06 -0.17 -0.02 0.04 0.00 0.01 -0.02 0.01 21 1 -0.02 -0.08 0.06 0.06 0.01 -0.00 0.18 -0.00 0.05 22 8 -0.00 -0.03 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 23 1 -0.17 -0.26 -0.11 0.06 -0.00 -0.01 -0.06 -0.01 0.07 24 1 -0.13 -0.11 -0.07 0.06 0.07 0.03 -0.08 0.04 -0.03 49 50 51 A A A Frequencies -- 1463.5613 1480.1504 1490.0246 Red. masses -- 1.6903 1.0842 3.7976 Frc consts -- 2.1332 1.3995 4.9676 IR Inten -- 44.9628 14.1598 49.9612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 0.06 -0.04 -0.03 0.00 -0.01 0.00 2 6 0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 3 6 -0.02 -0.10 -0.01 0.00 -0.00 0.00 -0.09 -0.22 -0.02 4 6 -0.03 0.02 -0.01 -0.01 -0.00 -0.00 0.08 0.08 0.00 5 6 0.03 0.05 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.01 6 6 -0.07 -0.11 -0.02 -0.00 -0.01 -0.00 -0.05 0.09 0.01 7 6 -0.05 0.05 -0.00 -0.01 0.01 -0.00 0.23 -0.13 0.01 8 6 0.08 0.10 0.02 0.01 0.01 0.00 -0.14 0.27 0.00 9 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.08 -0.01 0.01 10 6 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 11 1 -0.01 -0.09 -0.02 0.01 0.02 0.00 0.01 0.00 -0.01 12 1 0.03 -0.06 -0.03 0.02 -0.01 0.02 0.00 0.00 0.02 13 1 -0.26 -0.20 0.32 -0.03 -0.06 0.11 -0.52 -0.10 0.12 14 1 -0.06 -0.36 -0.13 0.00 -0.11 -0.03 -0.10 -0.23 -0.10 15 1 0.53 -0.06 0.06 0.04 -0.00 0.01 -0.45 -0.00 -0.04 16 1 0.27 0.30 0.06 0.02 0.03 0.01 -0.32 -0.22 -0.08 17 7 0.03 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.03 0.01 18 8 -0.01 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.01 19 8 -0.02 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 20 1 0.00 -0.02 0.03 -0.00 -0.00 0.00 0.02 -0.05 -0.01 21 1 0.26 -0.03 0.05 0.02 -0.01 0.00 0.10 0.09 0.03 22 8 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 23 1 0.08 -0.01 -0.12 -0.37 0.04 0.60 -0.00 -0.01 0.01 24 1 0.11 -0.06 0.04 -0.48 0.45 -0.17 -0.01 0.03 0.00 52 53 54 A A A Frequencies -- 1528.3068 1553.4008 1653.0220 Red. masses -- 1.0874 5.9331 6.4963 Frc consts -- 1.4964 8.4353 10.4586 IR Inten -- 8.2057 14.6706 229.6481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.01 -0.00 0.00 0.04 -0.06 0.00 -0.02 0.08 -0.00 3 6 -0.01 -0.00 -0.00 -0.32 0.03 -0.03 0.30 0.12 0.04 4 6 0.00 -0.00 0.00 0.36 -0.00 0.04 -0.29 -0.04 -0.03 5 6 0.00 0.00 0.00 -0.04 0.10 -0.00 0.08 0.02 0.01 6 6 -0.01 -0.01 -0.00 -0.25 -0.18 -0.04 -0.30 -0.16 -0.04 7 6 0.01 0.01 0.00 0.22 0.13 0.03 0.36 0.07 0.04 8 6 0.01 0.00 0.00 0.06 -0.16 -0.00 -0.15 -0.06 -0.03 9 6 -0.01 -0.00 -0.01 -0.04 0.04 -0.00 0.02 0.00 0.01 10 6 -0.04 -0.02 -0.06 0.01 -0.01 0.02 0.00 -0.02 0.00 11 1 0.64 0.24 0.17 -0.10 -0.02 -0.02 -0.04 0.04 -0.00 12 1 -0.02 -0.04 0.70 -0.01 0.05 -0.10 -0.02 0.05 -0.03 13 1 0.01 -0.01 -0.01 0.28 0.05 -0.01 -0.02 0.06 -0.09 14 1 0.02 0.00 0.00 0.04 0.08 0.04 -0.03 0.05 0.02 15 1 0.01 0.01 0.00 -0.20 0.24 0.00 -0.37 0.24 -0.02 16 1 0.01 0.02 0.00 0.13 0.34 0.03 0.10 0.39 0.05 17 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.05 0.00 -0.02 18 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 19 8 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.03 0.02 0.01 20 1 0.00 0.00 0.00 -0.01 0.05 -0.00 -0.02 0.02 0.01 21 1 -0.00 0.00 0.00 -0.43 0.15 -0.03 0.30 -0.16 0.04 22 8 -0.00 0.00 0.00 -0.00 0.03 0.00 -0.00 -0.06 -0.00 23 1 0.00 0.00 -0.02 -0.03 -0.00 0.03 0.02 0.03 0.00 24 1 0.02 -0.00 0.01 -0.02 0.02 -0.00 0.00 -0.01 -0.00 55 56 57 A A A Frequencies -- 1738.5375 1824.9472 2951.8558 Red. masses -- 14.2611 12.3321 1.0776 Frc consts -- 25.3964 24.1985 5.5323 IR Inten -- 221.5370 144.5000 54.8041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.06 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.00 0.24 0.75 0.03 -0.00 0.00 -0.00 3 6 0.00 -0.02 0.00 -0.12 -0.05 -0.01 0.00 0.00 -0.00 4 6 -0.00 0.03 -0.01 0.07 0.03 0.01 -0.00 0.00 -0.00 5 6 0.03 -0.06 -0.00 -0.01 -0.01 -0.00 -0.03 -0.01 -0.07 6 6 -0.03 0.01 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 7 6 0.04 -0.01 0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.01 0.02 -0.00 0.04 -0.01 0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 0.01 0.04 0.01 -0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 -0.02 0.00 0.02 -0.00 -0.00 -0.00 13 1 -0.02 -0.00 -0.00 0.02 0.00 0.01 -0.00 0.01 0.01 14 1 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 0.01 -0.06 15 1 -0.06 0.01 -0.01 0.03 -0.01 0.00 -0.00 0.00 -0.00 16 1 -0.08 -0.01 -0.02 -0.01 -0.03 -0.00 -0.01 0.00 0.00 17 7 -0.27 0.78 0.03 -0.01 0.02 -0.00 0.00 0.00 -0.00 18 8 -0.02 -0.38 0.06 -0.00 -0.01 0.00 -0.00 -0.00 0.00 19 8 0.25 -0.27 -0.08 0.00 -0.01 -0.00 -0.00 0.00 0.00 20 1 -0.02 0.05 -0.00 -0.01 0.02 -0.00 0.32 0.11 0.93 21 1 0.08 0.03 0.02 -0.09 0.08 -0.01 -0.00 -0.01 0.00 22 8 0.00 0.01 0.00 -0.12 -0.51 -0.02 -0.00 -0.00 -0.00 23 1 -0.00 -0.00 -0.00 0.16 0.15 0.03 -0.00 0.00 -0.00 24 1 0.00 -0.00 0.00 -0.03 -0.01 -0.01 -0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 2966.8817 3028.6721 3074.1728 Red. masses -- 1.0718 1.0716 1.0671 Frc consts -- 5.5586 5.7912 5.9416 IR Inten -- 41.0412 2.5796 13.0575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.04 -0.00 -0.07 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 0.00 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 0.03 0.03 -0.07 -0.00 -0.00 -0.00 0.00 0.02 0.01 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.07 11 1 0.02 0.01 -0.05 0.03 0.02 -0.11 -0.24 -0.11 0.84 12 1 0.01 0.01 0.00 0.01 -0.00 0.00 0.36 0.15 -0.02 13 1 0.01 -0.10 -0.08 0.00 0.01 0.01 0.00 -0.20 -0.12 14 1 -0.35 -0.21 0.90 0.00 -0.00 -0.00 -0.00 -0.00 0.02 15 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 18 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.02 0.01 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.00 0.00 -0.11 0.14 -0.11 -0.05 0.06 -0.04 24 1 0.00 0.00 -0.00 -0.35 -0.11 0.90 -0.03 -0.01 0.09 61 62 63 A A A Frequencies -- 3091.7273 3131.9685 3134.0232 Red. masses -- 1.0862 1.0982 1.0943 Frc consts -- 6.1176 6.3468 6.3327 IR Inten -- 2.4894 3.1261 0.4839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.04 -0.05 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 0.00 -0.07 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 -0.02 -0.08 -0.03 0.03 -0.03 -0.01 0.02 11 1 -0.05 -0.03 0.20 0.08 0.04 -0.33 0.05 0.02 -0.18 12 1 0.09 0.03 -0.00 0.81 0.33 -0.01 0.25 0.10 -0.00 13 1 -0.02 0.83 0.48 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.04 -0.05 0.10 0.01 0.01 -0.03 0.00 0.00 -0.01 15 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.02 0.02 -0.01 0.19 -0.22 0.15 -0.53 0.62 -0.42 24 1 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.08 0.01 -0.18 64 65 66 A A A Frequencies -- 3218.6969 3221.3214 3242.6202 Red. masses -- 1.0912 1.0911 1.0951 Frc consts -- 6.6607 6.6707 6.7845 IR Inten -- 1.7032 28.7191 15.4753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.01 -0.00 -0.02 -0.09 -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 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.07 0.05 -0.00 7 6 -0.02 -0.08 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.17 0.94 0.10 -0.01 -0.05 -0.01 -0.05 -0.24 -0.03 16 1 0.19 -0.16 0.00 -0.04 0.03 -0.00 0.75 -0.60 0.01 17 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 21 1 0.01 0.06 0.00 0.17 0.98 0.02 0.01 0.03 -0.00 22 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 192.06607 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1328.782429 3933.136484 5042.230798 X 0.999932 0.007207 0.009211 Y -0.007236 0.999969 0.003106 Z -0.009189 -0.003172 0.999953 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06518 0.02202 0.01718 Rotational constants (GHZ): 1.35819 0.45886 0.35793 Zero-point vibrational energy 491553.1 (Joules/Mol) 117.48400 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.54 65.81 122.43 149.26 255.94 (Kelvin) 279.82 373.01 418.32 443.18 516.60 604.11 630.75 694.39 710.14 762.37 788.03 856.57 877.17 982.92 1006.70 1060.57 1135.12 1190.95 1209.74 1229.45 1284.68 1300.22 1349.80 1393.08 1478.23 1494.06 1531.83 1540.53 1574.99 1629.08 1650.58 1684.14 1716.20 1746.30 1791.90 1837.43 1848.87 1938.69 1965.44 1983.98 1989.86 2024.99 2065.06 2105.74 2129.61 2143.81 2198.89 2235.00 2378.33 2501.37 2625.69 4247.06 4268.68 4357.58 4423.05 4448.31 4506.20 4509.16 4630.99 4634.76 4665.41 Zero-point correction= 0.187223 (Hartree/Particle) Thermal correction to Energy= 0.199005 Thermal correction to Enthalpy= 0.199949 Thermal correction to Gibbs Free Energy= 0.147957 Sum of electronic and zero-point Energies= -666.918015 Sum of electronic and thermal Energies= -666.906233 Sum of electronic and thermal Enthalpies= -666.905288 Sum of electronic and thermal Free Energies= -666.957281 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.877 45.039 109.427 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.663 Rotational 0.889 2.981 31.644 Vibrational 123.100 39.078 36.120 Vibration 1 0.594 1.983 5.638 Vibration 2 0.595 1.979 4.993 Vibration 3 0.601 1.960 3.770 Vibration 4 0.605 1.946 3.383 Vibration 5 0.628 1.870 2.350 Vibration 6 0.635 1.848 2.185 Vibration 7 0.668 1.747 1.667 Vibration 8 0.687 1.691 1.470 Vibration 9 0.698 1.658 1.373 Vibration 10 0.734 1.557 1.126 Vibration 11 0.783 1.427 0.892 Vibration 12 0.799 1.386 0.832 Vibration 13 0.839 1.289 0.703 Vibration 14 0.849 1.264 0.674 Vibration 15 0.885 1.184 0.587 Vibration 16 0.903 1.145 0.549 Vibration 17 0.953 1.042 0.458 Vibration 18 0.969 1.011 0.433 Q Log10(Q) Ln(Q) Total Bot 0.880568D-68 -68.055237 -156.702974 Total V=0 0.115117D+19 18.061140 41.587312 Vib (Bot) 0.458015D-82 -82.339120 -189.592831 Vib (Bot) 1 0.626448D+01 0.796885 1.834896 Vib (Bot) 2 0.452114D+01 0.655248 1.508763 Vib (Bot) 3 0.241830D+01 0.383511 0.883066 Vib (Bot) 4 0.197675D+01 0.295952 0.681455 Vib (Bot) 5 0.112989D+01 0.053036 0.122121 Vib (Bot) 6 0.102739D+01 0.011737 0.027025 Vib (Bot) 7 0.749475D+00 -0.125243 -0.288382 Vib (Bot) 8 0.657459D+00 -0.182131 -0.419373 Vib (Bot) 9 0.614583D+00 -0.211419 -0.486811 Vib (Bot) 10 0.510796D+00 -0.291752 -0.671785 Vib (Bot) 11 0.418227D+00 -0.378588 -0.871732 Vib (Bot) 12 0.394829D+00 -0.403591 -0.929304 Vib (Bot) 13 0.345751D+00 -0.461236 -1.062035 Vib (Bot) 14 0.334878D+00 -0.475113 -1.093989 Vib (Bot) 15 0.301861D+00 -0.520193 -1.197789 Vib (Bot) 16 0.287156D+00 -0.541883 -1.247731 Vib (Bot) 17 0.252013D+00 -0.598577 -1.378275 Vib (Bot) 18 0.242483D+00 -0.615319 -1.416825 Vib (V=0) 0.598765D+04 3.777257 8.697455 Vib (V=0) 1 0.678440D+01 0.831512 1.914626 Vib (V=0) 2 0.504870D+01 0.703180 1.619131 Vib (V=0) 3 0.296945D+01 0.472676 1.088377 Vib (V=0) 4 0.253901D+01 0.404664 0.931773 Vib (V=0) 5 0.173558D+01 0.239444 0.551340 Vib (V=0) 6 0.164260D+01 0.215532 0.496281 Vib (V=0) 7 0.140095D+01 0.146423 0.337151 Vib (V=0) 8 0.132599D+01 0.122539 0.282156 Vib (V=0) 9 0.129228D+01 0.111358 0.256411 Vib (V=0) 10 0.121478D+01 0.084498 0.194564 Vib (V=0) 11 0.115185D+01 0.061397 0.141373 Vib (V=0) 12 0.113709D+01 0.055797 0.128476 Vib (V=0) 13 0.110790D+01 0.044501 0.102468 Vib (V=0) 14 0.110178D+01 0.042096 0.096930 Vib (V=0) 15 0.108405D+01 0.035051 0.080708 Vib (V=0) 16 0.107659D+01 0.032051 0.073800 Vib (V=0) 17 0.105992D+01 0.025273 0.058194 Vib (V=0) 18 0.105570D+01 0.023539 0.054200 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104624D+09 8.019630 18.465880 Rotational 0.183761D+07 6.264253 14.423977 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009381 0.000006715 -0.000004699 2 6 0.000083703 0.000002782 0.000030552 3 6 -0.000083927 0.000005908 -0.000016672 4 6 0.000023200 -0.000014840 -0.000006009 5 6 -0.000016815 0.000030266 -0.000015047 6 6 -0.000007154 -0.000007348 -0.000003373 7 6 0.000041134 -0.000003530 0.000029096 8 6 -0.000017985 0.000005658 -0.000031033 9 6 0.000001076 -0.000010290 0.000002545 10 6 0.000002593 0.000000413 -0.000000601 11 1 0.000000494 0.000000408 -0.000000875 12 1 0.000000381 -0.000000090 0.000000476 13 1 0.000000197 0.000000481 0.000001295 14 1 0.000002017 0.000002274 0.000001735 15 1 -0.000004941 0.000001009 -0.000006374 16 1 -0.000000146 0.000003936 -0.000000779 17 7 0.000019981 -0.000008215 0.000025238 18 8 -0.000007441 -0.000006461 0.000001295 19 8 -0.000016007 0.000001889 -0.000013139 20 1 0.000001176 -0.000006095 0.000000089 21 1 0.000002669 0.000006627 0.000003805 22 8 -0.000018524 -0.000009588 0.000002076 23 1 0.000001268 -0.000000229 0.000001287 24 1 0.000002430 -0.000001682 -0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083927 RMS 0.000018286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062711 RMS 0.000007633 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 --- 0.00094 0.00170 0.00299 0.00407 0.00582 Eigenvalues --- 0.01131 0.01327 0.01760 0.01891 0.02103 Eigenvalues --- 0.02321 0.02480 0.02762 0.03174 0.03461 Eigenvalues --- 0.04001 0.04108 0.04308 0.04372 0.05012 Eigenvalues --- 0.05205 0.06553 0.07403 0.07598 0.07867 Eigenvalues --- 0.08366 0.09305 0.10514 0.10771 0.11373 Eigenvalues --- 0.12473 0.12995 0.16236 0.17433 0.18024 Eigenvalues --- 0.18496 0.18814 0.19268 0.20281 0.21594 Eigenvalues --- 0.24967 0.25444 0.26109 0.26545 0.28401 Eigenvalues --- 0.29257 0.30210 0.31413 0.31616 0.32460 Eigenvalues --- 0.32967 0.33628 0.34044 0.34662 0.34817 Eigenvalues --- 0.35246 0.36318 0.36538 0.36934 0.37421 Eigenvalues --- 0.38911 0.46434 0.54932 0.66780 0.83843 Eigenvalues --- 0.88178 Angle between quadratic step and forces= 79.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058036 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85758 0.00001 0.00000 0.00002 0.00002 2.85759 R2 2.90146 0.00000 0.00000 0.00003 0.00003 2.90149 R3 2.06619 -0.00000 0.00000 -0.00002 -0.00002 2.06617 R4 2.08151 -0.00000 0.00000 -0.00001 -0.00001 2.08150 R5 2.88633 -0.00006 0.00000 -0.00033 -0.00033 2.88600 R6 2.28856 0.00002 0.00000 0.00005 0.00005 2.28860 R7 2.58641 -0.00000 0.00000 0.00001 0.00001 2.58641 R8 2.70463 0.00002 0.00000 0.00005 0.00005 2.70468 R9 2.77988 -0.00001 0.00000 -0.00006 -0.00006 2.77982 R10 2.05523 -0.00000 0.00000 -0.00000 -0.00000 2.05523 R11 2.79219 0.00000 0.00000 -0.00001 -0.00001 2.79219 R12 3.00384 0.00002 0.00000 0.00034 0.00034 3.00418 R13 2.09808 -0.00001 0.00000 -0.00005 -0.00005 2.09803 R14 2.57353 -0.00001 0.00000 -0.00004 -0.00004 2.57350 R15 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R16 2.70066 0.00003 0.00000 0.00012 0.00012 2.70078 R17 2.05207 -0.00000 0.00000 -0.00000 -0.00000 2.05207 R18 2.81659 -0.00001 0.00000 -0.00003 -0.00003 2.81655 R19 2.90794 -0.00001 0.00000 -0.00003 -0.00003 2.90791 R20 2.07176 -0.00000 0.00000 0.00001 0.00001 2.07177 R21 2.09289 0.00000 0.00000 0.00002 0.00002 2.09291 R22 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 R23 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R24 2.28892 0.00001 0.00000 -0.00001 -0.00001 2.28891 R25 2.29138 -0.00002 0.00000 -0.00005 -0.00005 2.29132 A1 1.96099 -0.00000 0.00000 -0.00013 -0.00013 1.96085 A2 1.88755 0.00000 0.00000 0.00000 0.00000 1.88755 A3 1.87013 0.00000 0.00000 0.00008 0.00008 1.87022 A4 1.95918 -0.00000 0.00000 0.00001 0.00001 1.95919 A5 1.92135 0.00000 0.00000 -0.00003 -0.00003 1.92132 A6 1.85970 0.00000 0.00000 0.00008 0.00008 1.85978 A7 2.03623 0.00001 0.00000 -0.00000 -0.00000 2.03622 A8 2.17514 -0.00001 0.00000 -0.00005 -0.00005 2.17509 A9 2.07166 0.00000 0.00000 0.00006 0.00006 2.07172 A10 2.06121 0.00001 0.00000 0.00010 0.00010 2.06131 A11 2.12847 -0.00000 0.00000 -0.00004 -0.00004 2.12843 A12 2.09268 -0.00001 0.00000 -0.00007 -0.00007 2.09261 A13 2.11259 0.00001 0.00000 0.00008 0.00008 2.11267 A14 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A15 2.08306 -0.00001 0.00000 -0.00008 -0.00008 2.08298 A16 2.03815 0.00000 0.00000 -0.00001 -0.00001 2.03814 A17 1.96391 -0.00000 0.00000 -0.00022 -0.00022 1.96368 A18 1.85769 0.00000 0.00000 0.00021 0.00021 1.85789 A19 1.96719 -0.00000 0.00000 -0.00004 -0.00004 1.96715 A20 1.86536 -0.00000 0.00000 0.00019 0.00019 1.86554 A21 1.73919 0.00000 0.00000 -0.00008 -0.00008 1.73911 A22 2.09872 0.00000 0.00000 0.00001 0.00001 2.09874 A23 2.05632 0.00000 0.00000 0.00004 0.00004 2.05636 A24 2.12772 -0.00000 0.00000 -0.00005 -0.00005 2.12767 A25 2.11119 -0.00001 0.00000 -0.00001 -0.00001 2.11118 A26 2.09746 0.00001 0.00000 0.00010 0.00010 2.09756 A27 2.07380 -0.00001 0.00000 -0.00009 -0.00009 2.07371 A28 2.10081 -0.00000 0.00000 -0.00001 -0.00001 2.10081 A29 2.08634 0.00000 0.00000 0.00009 0.00009 2.08643 A30 2.09589 -0.00000 0.00000 -0.00008 -0.00008 2.09581 A31 1.98776 -0.00001 0.00000 0.00012 0.00012 1.98787 A32 1.92095 0.00000 0.00000 -0.00003 -0.00003 1.92092 A33 1.84324 -0.00000 0.00000 -0.00008 -0.00008 1.84316 A34 1.95895 0.00000 0.00000 0.00001 0.00001 1.95896 A35 1.90994 0.00000 0.00000 0.00003 0.00003 1.90997 A36 1.83282 -0.00000 0.00000 -0.00007 -0.00007 1.83275 A37 1.94716 -0.00000 0.00000 -0.00001 -0.00001 1.94715 A38 1.92237 -0.00000 0.00000 -0.00002 -0.00002 1.92235 A39 1.92208 0.00000 0.00000 0.00001 0.00001 1.92209 A40 1.90621 0.00000 0.00000 0.00001 0.00001 1.90622 A41 1.90196 0.00000 0.00000 0.00001 0.00001 1.90197 A42 1.86196 -0.00000 0.00000 -0.00000 -0.00000 1.86196 A43 2.01454 0.00001 0.00000 -0.00007 -0.00007 2.01448 A44 2.01204 -0.00001 0.00000 0.00002 0.00002 2.01206 A45 2.25558 0.00000 0.00000 0.00005 0.00005 2.25563 D1 0.54141 0.00000 0.00000 0.00103 0.00103 0.54244 D2 -2.61965 0.00000 0.00000 0.00113 0.00113 -2.61852 D3 2.71351 0.00000 0.00000 0.00095 0.00095 2.71446 D4 -0.44755 0.00000 0.00000 0.00106 0.00106 -0.44649 D5 -1.57102 0.00000 0.00000 0.00109 0.00109 -1.56993 D6 1.55111 0.00000 0.00000 0.00119 0.00119 1.55230 D7 -0.95301 0.00000 0.00000 -0.00026 -0.00026 -0.95327 D8 1.16693 -0.00000 0.00000 -0.00027 -0.00027 1.16666 D9 -3.06737 -0.00000 0.00000 -0.00028 -0.00028 -3.06764 D10 -3.08497 0.00000 0.00000 -0.00017 -0.00017 -3.08515 D11 -0.96504 0.00000 0.00000 -0.00018 -0.00018 -0.96522 D12 1.08385 0.00000 0.00000 -0.00019 -0.00019 1.08366 D13 1.12975 0.00000 0.00000 -0.00026 -0.00026 1.12949 D14 -3.03350 -0.00000 0.00000 -0.00027 -0.00027 -3.03377 D15 -0.98461 0.00000 0.00000 -0.00028 -0.00028 -0.98489 D16 3.11388 -0.00000 0.00000 -0.00089 -0.00089 3.11299 D17 -0.07144 -0.00000 0.00000 -0.00103 -0.00103 -0.07247 D18 -0.00946 -0.00000 0.00000 -0.00098 -0.00098 -0.01044 D19 3.08841 -0.00000 0.00000 -0.00113 -0.00113 3.08728 D20 -3.08330 0.00000 0.00000 -0.00013 -0.00013 -3.08343 D21 0.02223 -0.00000 0.00000 -0.00014 -0.00014 0.02209 D22 0.10109 0.00000 0.00000 0.00001 0.00001 0.10110 D23 -3.07657 -0.00000 0.00000 -0.00000 -0.00000 -3.07657 D24 -3.11135 0.00000 0.00000 0.00015 0.00015 -3.11120 D25 0.01244 0.00000 0.00000 0.00018 0.00018 0.01262 D26 -0.01425 -0.00000 0.00000 0.00001 0.00001 -0.01424 D27 3.10953 -0.00000 0.00000 0.00004 0.00004 3.10958 D28 -0.17013 -0.00000 0.00000 0.00003 0.00003 -0.17010 D29 -2.48521 0.00000 0.00000 0.00034 0.00034 -2.48488 D30 1.91039 -0.00000 0.00000 0.00042 0.00042 1.91081 D31 3.00745 -0.00000 0.00000 0.00004 0.00004 3.00749 D32 0.69236 0.00000 0.00000 0.00035 0.00035 0.69271 D33 -1.19522 0.00000 0.00000 0.00044 0.00044 -1.19479 D34 0.15822 0.00000 0.00000 -0.00010 -0.00010 0.15812 D35 -3.01404 0.00000 0.00000 -0.00013 -0.00013 -3.01417 D36 2.47182 -0.00000 0.00000 -0.00049 -0.00049 2.47133 D37 -0.70044 -0.00000 0.00000 -0.00052 -0.00052 -0.70096 D38 -1.91817 -0.00000 0.00000 -0.00051 -0.00051 -1.91867 D39 1.19276 -0.00000 0.00000 -0.00054 -0.00054 1.19222 D40 -0.44778 0.00000 0.00000 -0.00148 -0.00148 -0.44926 D41 2.73775 -0.00001 0.00000 -0.00158 -0.00158 2.73617 D42 -2.79718 0.00000 0.00000 -0.00121 -0.00121 -2.79839 D43 0.38834 -0.00001 0.00000 -0.00131 -0.00131 0.38704 D44 1.51415 0.00000 0.00000 -0.00137 -0.00137 1.51278 D45 -1.58351 -0.00000 0.00000 -0.00147 -0.00147 -1.58498 D46 -0.07941 -0.00000 0.00000 0.00012 0.00012 -0.07929 D47 3.10384 -0.00000 0.00000 0.00003 0.00003 3.10387 D48 3.09414 0.00000 0.00000 0.00015 0.00015 3.09429 D49 -0.00580 0.00000 0.00000 0.00005 0.00005 -0.00574 D50 0.00376 -0.00000 0.00000 -0.00007 -0.00007 0.00369 D51 -3.11993 -0.00000 0.00000 -0.00011 -0.00011 -3.12004 D52 3.10425 0.00000 0.00000 0.00003 0.00003 3.10428 D53 -0.01944 0.00000 0.00000 -0.00001 -0.00001 -0.01945 D54 -0.43113 0.00000 0.00000 0.00057 0.00057 -0.43056 D55 -2.64849 -0.00000 0.00000 0.00049 0.00049 -2.64800 D56 1.66504 0.00000 0.00000 0.00062 0.00062 1.66567 D57 2.69271 0.00000 0.00000 0.00060 0.00060 2.69331 D58 0.47535 -0.00000 0.00000 0.00052 0.00052 0.47587 D59 -1.49430 0.00000 0.00000 0.00066 0.00066 -1.49365 D60 0.90195 -0.00000 0.00000 -0.00055 -0.00055 0.90140 D61 -1.22734 -0.00000 0.00000 -0.00052 -0.00052 -1.22786 D62 3.02798 -0.00000 0.00000 -0.00053 -0.00053 3.02744 D63 3.09942 -0.00000 0.00000 -0.00049 -0.00049 3.09893 D64 0.97014 -0.00000 0.00000 -0.00046 -0.00046 0.96967 D65 -1.05774 -0.00000 0.00000 -0.00047 -0.00047 -1.05821 D66 -1.15626 -0.00000 0.00000 -0.00054 -0.00054 -1.15679 D67 2.99765 0.00000 0.00000 -0.00052 -0.00052 2.99713 D68 0.96977 0.00000 0.00000 -0.00052 -0.00052 0.96925 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003391 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-4.660277D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5354 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1015 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5272 -DE/DX = -0.0001 ! ! R6 R(2,22) 1.2111 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3687 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4313 -DE/DX = 0.0 ! ! R9 R(4,5) 1.471 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0876 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4776 -DE/DX = 0.0 ! ! R12 R(5,17) 1.5897 -DE/DX = 0.0 ! ! R13 R(5,20) 1.1102 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3618 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0854 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4292 -DE/DX = 0.0 ! ! R17 R(7,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,9) 1.4905 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5388 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0963 -DE/DX = 0.0 ! ! R21 R(9,14) 1.1075 -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(17,18) 1.2112 -DE/DX = 0.0 ! ! R25 R(17,19) 1.2125 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.3487 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.1484 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.1555 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.2535 -DE/DX = 0.0 ! ! A5 A(10,1,24) 110.0835 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.5577 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.667 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.6232 -DE/DX = 0.0 ! ! A9 A(3,2,22) 118.7008 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.1045 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.9502 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.8976 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.047 -DE/DX = 0.0 ! ! A14 A(3,4,21) 119.5752 -DE/DX = 0.0 ! ! A15 A(5,4,21) 119.3459 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.7768 -DE/DX = 0.0 ! ! A17 A(4,5,17) 112.5108 -DE/DX = 0.0 ! ! A18 A(4,5,20) 106.4495 -DE/DX = 0.0 ! ! A19 A(6,5,17) 112.7091 -DE/DX = 0.0 ! ! A20 A(6,5,20) 106.8879 -DE/DX = 0.0 ! ! A21 A(17,5,20) 99.6435 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.2487 -DE/DX = 0.0 ! ! A23 A(5,6,16) 117.8206 -DE/DX = 0.0 ! ! A24 A(7,6,16) 121.9064 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.962 -DE/DX = 0.0 ! ! A26 A(6,7,15) 120.1813 -DE/DX = 0.0 ! ! A27 A(8,7,15) 118.8149 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.3675 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.5436 -DE/DX = 0.0 ! ! A30 A(7,8,9) 120.0811 -DE/DX = 0.0 ! ! A31 A(8,9,10) 113.8968 -DE/DX = 0.0 ! ! A32 A(8,9,13) 110.0606 -DE/DX = 0.0 ! ! A33 A(8,9,14) 105.6053 -DE/DX = 0.0 ! ! A34 A(10,9,13) 112.2402 -DE/DX = 0.0 ! ! A35 A(10,9,14) 109.4334 -DE/DX = 0.0 ! ! A36 A(13,9,14) 105.0089 -DE/DX = 0.0 ! ! A37 A(1,10,9) 111.5636 -DE/DX = 0.0 ! ! A38 A(1,10,11) 110.1424 -DE/DX = 0.0 ! ! A39 A(1,10,12) 110.1277 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.2181 -DE/DX = 0.0 ! ! A41 A(9,10,12) 108.9749 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.6823 -DE/DX = 0.0 ! ! A43 A(5,17,18) 115.4209 -DE/DX = 0.0 ! ! A44 A(5,17,19) 115.2827 -DE/DX = 0.0 ! ! A45 A(18,17,19) 129.2383 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 31.0793 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -150.0301 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 155.5273 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -25.5821 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -89.9501 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 88.9405 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -54.6182 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 66.8448 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -175.7629 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -176.7658 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -55.3029 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 62.0894 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 64.7148 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -173.8222 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -56.4299 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 178.361 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -4.1525 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) -0.5982 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) 176.8883 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -176.6674 -DE/DX = 0.0 ! ! D21 D(2,3,4,21) 1.2656 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 5.7927 -DE/DX = 0.0 ! ! D23 D(8,3,4,21) -176.2744 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.2587 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.7232 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.8162 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 178.1657 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -9.7458 -DE/DX = 0.0 ! ! D29 D(3,4,5,17) -142.3729 -DE/DX = 0.0 ! ! D30 D(3,4,5,20) 109.4813 -DE/DX = 0.0 ! ! D31 D(21,4,5,6) 172.3165 -DE/DX = 0.0 ! ! D32 D(21,4,5,17) 39.6895 -DE/DX = 0.0 ! ! D33 D(21,4,5,20) -68.4563 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 9.0597 -DE/DX = 0.0 ! ! D35 D(4,5,6,16) -172.6994 -DE/DX = 0.0 ! ! D36 D(17,5,6,7) 141.5968 -DE/DX = 0.0 ! ! D37 D(17,5,6,16) -40.1622 -DE/DX = 0.0 ! ! D38 D(20,5,6,7) -109.9318 -DE/DX = 0.0 ! ! D39 D(20,5,6,16) 68.3092 -DE/DX = 0.0 ! ! D40 D(4,5,17,18) -25.7405 -DE/DX = 0.0 ! ! D41 D(4,5,17,19) 156.7709 -DE/DX = 0.0 ! ! D42 D(6,5,17,18) -160.336 -DE/DX = 0.0 ! ! D43 D(6,5,17,19) 22.1755 -DE/DX = 0.0 ! ! D44 D(20,5,17,18) 86.6762 -DE/DX = 0.0 ! ! D45 D(20,5,17,19) -90.8124 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) -4.5428 -DE/DX = 0.0 ! ! D47 D(5,6,7,15) 177.8385 -DE/DX = 0.0 ! ! D48 D(16,6,7,8) 177.2898 -DE/DX = 0.0 ! ! D49 D(16,6,7,15) -0.3289 -DE/DX = 0.0 ! ! D50 D(6,7,8,3) 0.2114 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) -178.765 -DE/DX = 0.0 ! ! D52 D(15,7,8,3) 177.8621 -DE/DX = 0.0 ! ! D53 D(15,7,8,9) -1.1143 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -24.6694 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -151.7194 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 95.4356 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 154.3154 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 27.2654 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -85.5796 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 51.6464 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -70.3512 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 173.4598 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 177.5559 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 55.5583 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -60.6307 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -66.2794 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 171.723 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 55.534 -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 0.271557D+01 0.690229D+01 0.230236D+02 x 0.177535D+01 0.451250D+01 0.150521D+02 y 0.140310D+01 0.356632D+01 0.118960D+02 z -0.150125D+01 -0.381579D+01 -0.127281D+02 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 0.121884D+03 0.180614D+02 0.200960D+02 aniso 0.969907D+02 0.143725D+02 0.159916D+02 xx 0.128000D+03 0.189676D+02 0.211043D+02 yx 0.111724D+01 0.165557D+00 0.184208D+00 yy 0.707168D+02 0.104791D+02 0.116596D+02 zx 0.105011D+02 0.155610D+01 0.173140D+01 zy -0.261073D+02 -0.386870D+01 -0.430451D+01 zz 0.166937D+03 0.247375D+02 0.275241D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.13006374 -0.23357804 0.08352669 6 1.69738482 -1.26884902 -1.85410105 6 4.46609473 -1.44681169 -1.05818945 6 6.15797885 -2.43442132 -2.74687579 6 8.82792678 -2.79012467 -2.05941038 6 9.66824854 -1.65678216 0.35009954 6 7.94727688 -0.66223932 1.98479311 6 5.32975624 -0.52640156 1.33386943 6 3.48569431 0.61699124 3.12976473 6 1.11334481 1.70542514 1.84780934 1 1.63215525 3.40720291 0.78541889 1 -0.22426487 2.30088936 3.30511324 1 4.43592522 2.01035903 4.33299379 1 2.92933376 -0.92906172 4.42606064 1 8.56050975 0.11029290 3.78427458 1 11.67329330 -1.69971282 0.78024378 7 10.69240050 -2.18870516 -4.33648893 8 9.79845792 -2.43330869 -6.42938455 8 12.83223967 -1.63787036 -3.72979953 1 9.12830294 -4.86018210 -1.89634179 1 5.50900196 -3.02485147 -4.60542506 8 1.10682453 -1.98656530 -3.94542126 1 -1.75607710 0.55190642 -0.92057820 1 -0.83833776 -1.85141655 1.18517371 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.271557D+01 0.690229D+01 0.230236D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.271557D+01 0.690229D+01 0.230236D+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 0.121884D+03 0.180614D+02 0.200960D+02 aniso 0.969907D+02 0.143725D+02 0.159916D+02 xx 0.158956D+03 0.235549D+02 0.262083D+02 yx -0.154342D+02 -0.228712D+01 -0.254476D+01 yy 0.740114D+02 0.109674D+02 0.122028D+02 zx -0.190524D+02 -0.282327D+01 -0.314131D+01 zy 0.253597D+02 0.375792D+01 0.418125D+01 zz 0.132686D+03 0.196620D+02 0.218770D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C10H10N1O3(1+)\BESSELMAN\10- Feb-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C10H10O3N(+1) meta-arenium\\1,1\C,-0.0478736096,0.14016388 11,-0.0055674958\C,-0.1365212216,-0.1463289812,1.4765620144\C,1.180207 8489,-0.1694459405,2.250241483\C,1.1311783747,-0.3931533908,3.59961304 6\C,2.3520515838,-0.3566666776,4.4194479445\C,3.63839006,-0.2912251881 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YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 50 minutes 12.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 11.7 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 10:53:38 2021.