Entering Link 1 = C:\G09W\l1.exe PID= 1200. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, 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, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_CN_maleic_anhydride_ endo_TS_HF_3_21G_opt_freq.chk --------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g --------------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------------------- Cyclohexene CN maleic anhydride endo TS HF 3-21G optimisation frequenc y ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.70423 -1.4826 0.04003 H 1.16256 -2.37515 0.41177 C -0.69794 -1.47773 0.04767 H -1.15834 -2.36707 0.42452 C 1.58446 -0.45222 -0.31886 H 1.7987 -0.4418 -1.36714 C -1.57497 -0.44135 -0.30179 H -1.80042 -0.43021 -1.3477 C -2.85833 -0.7049 0.5076 N -3.81388 -0.90113 1.1102 C 2.87483 -0.7244 0.47641 N 3.83558 -0.92704 1.06852 C -1.0937 2.1269 1.59841 C 1.14154 2.1192 1.58633 O 0.02926 2.2526 2.4969 O 2.33301 2.38423 1.89248 O -2.27993 2.40013 1.91741 C -0.67678 1.62432 0.20911 H -0.98496 2.30497 -0.55681 C 0.70617 1.61956 0.20164 H 1.01075 2.2981 -0.5676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4022 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4019 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4019 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.54 calculate D2E/DX2 analytically ! ! R8 R(5,20) 2.3097 calculate D2E/DX2 analytically ! ! R9 R(5,21) 2.8205 calculate D2E/DX2 analytically ! ! R10 R(6,20) 2.8114 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.54 calculate D2E/DX2 analytically ! ! R13 R(7,18) 2.3097 calculate D2E/DX2 analytically ! ! R14 R(7,19) 2.8205 calculate D2E/DX2 analytically ! ! R15 R(8,18) 2.812 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1466 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1466 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.4436 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.2584 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.5351 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.4436 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.5351 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.383 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.4256 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.6639 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 128.8085 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 115.4232 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 128.8133 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 115.6615 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.5623 calculate D2E/DX2 analytically ! ! A8 A(1,5,11) 105.3079 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 111.2743 calculate D2E/DX2 analytically ! ! A10 A(1,5,21) 127.7025 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 109.8697 calculate D2E/DX2 analytically ! ! A12 A(6,5,21) 86.8372 calculate D2E/DX2 analytically ! ! A13 A(11,5,20) 111.1487 calculate D2E/DX2 analytically ! ! A14 A(11,5,21) 112.85 calculate D2E/DX2 analytically ! ! A15 A(3,7,8) 112.5303 calculate D2E/DX2 analytically ! ! A16 A(3,7,9) 105.2965 calculate D2E/DX2 analytically ! ! A17 A(3,7,18) 111.2684 calculate D2E/DX2 analytically ! ! A18 A(3,7,19) 127.6969 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 109.8728 calculate D2E/DX2 analytically ! ! A20 A(8,7,19) 86.8789 calculate D2E/DX2 analytically ! ! A21 A(9,7,18) 111.1539 calculate D2E/DX2 analytically ! ! A22 A(9,7,19) 112.8599 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 123.8192 calculate D2E/DX2 analytically ! ! A24 A(15,13,18) 112.3652 calculate D2E/DX2 analytically ! ! A25 A(17,13,18) 123.8155 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 123.8193 calculate D2E/DX2 analytically ! ! A27 A(15,14,20) 112.365 calculate D2E/DX2 analytically ! ! A28 A(16,14,20) 123.8157 calculate D2E/DX2 analytically ! ! A29 A(13,15,14) 101.4616 calculate D2E/DX2 analytically ! ! A30 A(7,18,13) 112.791 calculate D2E/DX2 analytically ! ! A31 A(7,18,20) 112.6186 calculate D2E/DX2 analytically ! ! A32 A(8,18,13) 129.1775 calculate D2E/DX2 analytically ! ! A33 A(8,18,19) 87.3279 calculate D2E/DX2 analytically ! ! A34 A(8,18,20) 113.2084 calculate D2E/DX2 analytically ! ! A35 A(13,18,19) 111.1825 calculate D2E/DX2 analytically ! ! A36 A(13,18,20) 106.117 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 106.6388 calculate D2E/DX2 analytically ! ! A38 A(5,20,14) 112.7914 calculate D2E/DX2 analytically ! ! A39 A(5,20,18) 112.6166 calculate D2E/DX2 analytically ! ! A40 A(6,20,14) 129.1804 calculate D2E/DX2 analytically ! ! A41 A(6,20,18) 113.2124 calculate D2E/DX2 analytically ! ! A42 A(6,20,21) 87.3173 calculate D2E/DX2 analytically ! ! A43 A(14,20,18) 106.1176 calculate D2E/DX2 analytically ! ! A44 A(14,20,21) 111.1822 calculate D2E/DX2 analytically ! ! A45 A(18,20,21) 106.6395 calculate D2E/DX2 analytically ! ! A46 L(7,9,10,17,-1) 180.0006 calculate D2E/DX2 analytically ! ! A47 L(5,11,12,16,-1) 179.9997 calculate D2E/DX2 analytically ! ! A48 L(7,9,10,17,-2) 179.9989 calculate D2E/DX2 analytically ! ! A49 L(5,11,12,16,-2) 180.0005 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.007 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 176.1381 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -176.1228 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0083 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 96.6614 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) -23.0292 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,20) -143.5594 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,21) -159.1189 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -87.2165 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 153.0929 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,20) 32.5627 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,21) 17.0032 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,8) 87.2325 calculate D2E/DX2 analytically ! ! D14 D(1,3,7,9) -153.098 calculate D2E/DX2 analytically ! ! D15 D(1,3,7,18) -32.5717 calculate D2E/DX2 analytically ! ! D16 D(1,3,7,19) -17.0137 calculate D2E/DX2 analytically ! ! D17 D(4,3,7,8) -96.6441 calculate D2E/DX2 analytically ! ! D18 D(4,3,7,9) 23.0254 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,18) 143.5517 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,19) 159.1097 calculate D2E/DX2 analytically ! ! D21 D(1,5,20,14) 93.0576 calculate D2E/DX2 analytically ! ! D22 D(1,5,20,18) -27.0255 calculate D2E/DX2 analytically ! ! D23 D(11,5,20,14) -23.9686 calculate D2E/DX2 analytically ! ! D24 D(11,5,20,18) -144.0516 calculate D2E/DX2 analytically ! ! D25 D(3,7,18,13) -93.0575 calculate D2E/DX2 analytically ! ! D26 D(3,7,18,20) 27.0261 calculate D2E/DX2 analytically ! ! D27 D(9,7,18,13) 23.954 calculate D2E/DX2 analytically ! ! D28 D(9,7,18,20) 144.0375 calculate D2E/DX2 analytically ! ! D29 D(17,13,15,14) -167.7349 calculate D2E/DX2 analytically ! ! D30 D(18,13,15,14) 12.1754 calculate D2E/DX2 analytically ! ! D31 D(15,13,18,7) 115.7675 calculate D2E/DX2 analytically ! ! D32 D(15,13,18,8) 131.8868 calculate D2E/DX2 analytically ! ! D33 D(15,13,18,19) -123.5585 calculate D2E/DX2 analytically ! ! D34 D(15,13,18,20) -7.9877 calculate D2E/DX2 analytically ! ! D35 D(17,13,18,7) -64.3222 calculate D2E/DX2 analytically ! ! D36 D(17,13,18,8) -48.2029 calculate D2E/DX2 analytically ! ! D37 D(17,13,18,19) 56.3518 calculate D2E/DX2 analytically ! ! D38 D(17,13,18,20) 171.9226 calculate D2E/DX2 analytically ! ! D39 D(16,14,15,13) 167.7352 calculate D2E/DX2 analytically ! ! D40 D(20,14,15,13) -12.1751 calculate D2E/DX2 analytically ! ! D41 D(15,14,20,5) -115.7662 calculate D2E/DX2 analytically ! ! D42 D(15,14,20,6) -131.9 calculate D2E/DX2 analytically ! ! D43 D(15,14,20,18) 7.9871 calculate D2E/DX2 analytically ! ! D44 D(15,14,20,21) 123.5589 calculate D2E/DX2 analytically ! ! D45 D(16,14,20,5) 64.3234 calculate D2E/DX2 analytically ! ! D46 D(16,14,20,6) 48.1896 calculate D2E/DX2 analytically ! ! D47 D(16,14,20,18) -171.9232 calculate D2E/DX2 analytically ! ! D48 D(16,14,20,21) -56.3514 calculate D2E/DX2 analytically ! ! D49 D(7,18,20,5) 0.0 calculate D2E/DX2 analytically ! ! D50 D(7,18,20,6) 23.2205 calculate D2E/DX2 analytically ! ! D51 D(7,18,20,14) -123.8626 calculate D2E/DX2 analytically ! ! D52 D(7,18,20,21) 117.5226 calculate D2E/DX2 analytically ! ! D53 D(8,18,20,5) -23.2101 calculate D2E/DX2 analytically ! ! D54 D(8,18,20,6) 0.0105 calculate D2E/DX2 analytically ! ! D55 D(8,18,20,14) -147.0726 calculate D2E/DX2 analytically ! ! D56 D(8,18,20,21) 94.3126 calculate D2E/DX2 analytically ! ! D57 D(13,18,20,5) 123.8629 calculate D2E/DX2 analytically ! ! D58 D(13,18,20,6) 147.0834 calculate D2E/DX2 analytically ! ! D59 D(13,18,20,14) 0.0003 calculate D2E/DX2 analytically ! ! D60 D(13,18,20,21) -118.6145 calculate D2E/DX2 analytically ! ! D61 D(19,18,20,5) -117.5226 calculate D2E/DX2 analytically ! ! D62 D(19,18,20,6) -94.3021 calculate D2E/DX2 analytically ! ! D63 D(19,18,20,14) 118.6148 calculate D2E/DX2 analytically ! ! D64 D(19,18,20,21) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 126 maximum allowed number of steps= 126. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704230 -1.482599 0.040033 2 1 0 1.162556 -2.375152 0.411767 3 6 0 -0.697942 -1.477730 0.047669 4 1 0 -1.158340 -2.367066 0.424522 5 6 0 1.584460 -0.452221 -0.318857 6 1 0 1.798698 -0.441795 -1.367139 7 6 0 -1.574966 -0.441351 -0.301785 8 1 0 -1.800423 -0.430209 -1.347703 9 6 0 -2.858330 -0.704903 0.507597 10 7 0 -3.813877 -0.901134 1.110203 11 6 0 2.874834 -0.724400 0.476413 12 7 0 3.835582 -0.927040 1.068522 13 6 0 -1.093697 2.126899 1.598407 14 6 0 1.141539 2.119198 1.586325 15 8 0 0.029257 2.252600 2.496895 16 8 0 2.333008 2.384227 1.892480 17 8 0 -2.279931 2.400125 1.917413 18 6 0 -0.676779 1.624316 0.209109 19 1 0 -0.984963 2.304968 -0.556814 20 6 0 0.706168 1.619558 0.201635 21 1 0 1.010745 2.298098 -0.567595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.402201 2.097472 0.000000 4 H 2.097445 2.320945 1.070001 0.000000 5 C 1.401887 2.099875 2.528907 3.426688 0.000000 6 H 2.064284 2.703156 3.050910 3.957371 1.070001 7 C 2.528986 3.426773 1.401917 2.099876 3.159490 8 H 3.050675 3.956992 2.063935 2.702678 3.537858 9 C 3.676310 4.355048 2.340101 2.379003 4.526064 10 N 4.679386 5.236929 3.342228 3.109822 5.602301 11 C 2.340260 2.379297 3.676419 4.355173 1.540000 12 N 3.342424 3.110212 4.679555 5.237142 2.686600 13 C 4.323140 5.173708 3.943952 4.645202 4.183334 14 C 3.944008 4.645343 4.323083 5.173567 3.230804 15 O 4.521445 5.200789 4.521381 5.200618 4.202757 16 O 4.586592 5.119976 5.244493 6.076117 3.673660 17 O 5.244551 6.076262 4.586545 5.119844 5.298141 18 C 3.404217 4.406809 3.106317 4.026094 3.115117 19 H 4.189899 5.239609 3.841430 4.777131 3.776327 20 C 3.106363 4.026183 3.404178 4.406726 2.309670 21 H 3.841462 4.777181 4.189873 5.239559 2.820509 6 7 8 9 10 6 H 0.000000 7 C 3.537878 0.000000 8 H 3.599192 1.070000 0.000000 9 C 5.027103 1.539995 2.153314 0.000000 10 N 6.152171 2.686603 3.212019 1.146608 0.000000 11 C 2.153281 4.526194 5.027124 5.733282 6.720996 12 N 3.211978 5.602469 6.152197 6.721044 7.649616 13 C 4.874279 3.230829 3.964571 3.510399 4.099598 14 C 3.964025 4.183392 4.874745 5.013796 5.822821 15 O 5.032042 4.202798 5.032507 4.587188 5.161262 16 O 4.347069 5.298203 5.958615 6.197631 7.013541 17 O 5.958188 3.673663 4.347609 3.458804 3.728658 18 C 3.589061 2.309704 2.811995 3.205234 4.126894 19 H 3.993757 2.820533 2.961701 3.701594 4.589203 20 C 2.811378 3.115180 3.589567 4.266425 5.254540 21 H 2.960938 3.776392 3.994358 5.014359 6.027194 11 12 13 14 15 11 C 0.000000 12 N 1.146600 0.000000 13 C 5.013782 5.822809 0.000000 14 C 3.510309 4.099458 2.235281 0.000000 15 O 4.587177 5.161247 1.443644 1.443643 0.000000 16 O 3.458669 3.728421 3.448913 1.258400 2.385354 17 O 6.197640 7.013568 1.258400 3.448912 2.385353 18 C 4.266366 5.254465 1.535109 2.334076 2.475317 19 H 5.014246 6.027042 2.165296 3.024825 3.218155 20 C 3.205114 4.126728 2.334069 1.535107 2.475312 21 H 3.701388 4.588910 3.024822 2.165291 3.218150 16 17 18 19 20 16 O 0.000000 17 O 4.613034 0.000000 18 C 3.531292 2.467849 0.000000 19 H 4.124834 2.794244 1.070001 0.000000 20 C 2.467850 3.531284 1.382975 1.976096 0.000000 21 H 2.794239 4.124831 1.976104 1.995749 1.069999 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.700967 -2.163179 -0.115935 2 1 0 -1.160285 -2.818418 -0.826279 3 6 0 0.701234 -2.163046 -0.115912 4 1 0 1.160660 -2.818124 -0.826336 5 6 0 -1.579644 -1.370096 0.635220 6 1 0 -1.799524 -1.794644 1.592463 7 6 0 1.579847 -1.369941 0.635350 8 1 0 1.799668 -1.795197 1.592291 9 6 0 2.866682 -1.280541 -0.205867 10 7 0 3.824812 -1.213989 -0.832179 11 6 0 -2.866601 -1.280700 -0.205822 12 7 0 -3.824803 -1.214134 -0.832007 13 6 0 1.117565 1.757904 -0.028830 14 6 0 -1.117716 1.757783 -0.028923 15 8 0 -0.000071 2.251228 -0.798004 16 8 0 -2.306607 2.132331 -0.201624 17 8 0 2.306427 2.132584 -0.201429 18 6 0 0.691427 0.726162 1.024960 19 1 0 0.997753 1.025783 2.005415 20 6 0 -0.691549 0.726093 1.024903 21 1 0 -0.997996 1.025683 2.005329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7688908 0.5140815 0.3421117 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 873.6354299580 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.369830327 A.U. after 17 cycles Convg = 0.7234D-08 -V/T = 2.0042 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 147 NOA= 52 NOB= 52 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=59972446. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 7.48D-11 1.52D-07 XBig12= 1.20D-01 9.56D-02. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.48D-11 1.52D-07 XBig12= 2.98D-02 4.82D-02. 60 vectors produced by pass 2 Test12= 7.48D-11 1.52D-07 XBig12= 7.67D-04 5.16D-03. 60 vectors produced by pass 3 Test12= 7.48D-11 1.52D-07 XBig12= 1.01D-05 4.38D-04. 60 vectors produced by pass 4 Test12= 7.48D-11 1.52D-07 XBig12= 8.40D-08 3.39D-05. 43 vectors produced by pass 5 Test12= 7.48D-11 1.52D-07 XBig12= 6.22D-10 2.57D-06. 2 vectors produced by pass 6 Test12= 7.48D-11 1.52D-07 XBig12= 4.31D-12 2.29D-07. Inverted reduced A of dimension 345 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57938 -20.50846 -20.50783 -15.53305 -15.53299 Alpha occ. eigenvalues -- -11.39388 -11.39307 -11.31825 -11.31804 -11.28660 Alpha occ. eigenvalues -- -11.28620 -11.25757 -11.25718 -11.25003 -11.24989 Alpha occ. eigenvalues -- -1.50129 -1.42002 -1.38375 -1.27322 -1.27259 Alpha occ. eigenvalues -- -1.19208 -1.17054 -1.10714 -0.96581 -0.95013 Alpha occ. eigenvalues -- -0.84193 -0.83858 -0.80568 -0.76865 -0.72451 Alpha occ. eigenvalues -- -0.72033 -0.70115 -0.68719 -0.66311 -0.65270 Alpha occ. eigenvalues -- -0.64591 -0.62180 -0.61335 -0.61114 -0.57433 Alpha occ. eigenvalues -- -0.56891 -0.55343 -0.53847 -0.51378 -0.49682 Alpha occ. eigenvalues -- -0.49345 -0.49263 -0.48654 -0.47358 -0.46843 Alpha occ. eigenvalues -- -0.39919 -0.38714 Alpha virt. eigenvalues -- -0.01701 0.02238 0.11147 0.14145 0.17225 Alpha virt. eigenvalues -- 0.19230 0.20367 0.21457 0.22393 0.24092 Alpha virt. eigenvalues -- 0.24878 0.27805 0.27917 0.29999 0.31490 Alpha virt. eigenvalues -- 0.34747 0.35039 0.36081 0.38042 0.38254 Alpha virt. eigenvalues -- 0.41040 0.45263 0.50828 0.53133 0.57015 Alpha virt. eigenvalues -- 0.57741 0.58327 0.63436 0.70260 0.77817 Alpha virt. eigenvalues -- 0.85844 0.89131 0.90274 0.92849 0.94394 Alpha virt. eigenvalues -- 0.94833 0.95420 0.97414 0.97792 0.98200 Alpha virt. eigenvalues -- 0.99802 1.01777 1.03032 1.03301 1.05199 Alpha virt. eigenvalues -- 1.08763 1.10648 1.13258 1.14345 1.15222 Alpha virt. eigenvalues -- 1.16182 1.19777 1.21615 1.23337 1.24100 Alpha virt. eigenvalues -- 1.24733 1.27135 1.28278 1.30528 1.31030 Alpha virt. eigenvalues -- 1.32819 1.33202 1.36370 1.42553 1.43238 Alpha virt. eigenvalues -- 1.46880 1.47846 1.50634 1.51492 1.55501 Alpha virt. eigenvalues -- 1.56003 1.59467 1.63537 1.77112 1.81541 Alpha virt. eigenvalues -- 1.83391 1.83482 1.88702 1.89758 1.90778 Alpha virt. eigenvalues -- 1.91706 1.95079 1.97326 1.97916 2.03289 Alpha virt. eigenvalues -- 2.06991 2.18994 2.36815 2.41468 2.84057 Alpha virt. eigenvalues -- 3.19070 3.26638 3.40153 3.47194 3.78312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.319007 0.398030 0.526529 -0.036203 0.295526 -0.059500 2 H 0.398030 0.390134 -0.036195 -0.002630 -0.047845 0.002578 3 C 0.526529 -0.036195 5.319171 0.398026 -0.076666 -0.001678 4 H -0.036203 -0.002630 0.398026 0.390153 0.001867 -0.000026 5 C 0.295526 -0.047845 -0.076666 0.001867 5.359114 0.392795 6 H -0.059500 0.002578 -0.001678 -0.000026 0.392795 0.405166 7 C -0.076647 0.001866 0.295387 -0.047856 -0.007184 0.000485 8 H -0.001680 -0.000026 -0.059567 0.002581 0.000484 0.000193 9 C 0.003387 -0.000062 -0.146738 -0.007239 -0.000135 -0.000011 10 N -0.000031 0.000000 -0.002802 0.000466 0.000000 0.000000 11 C -0.146682 -0.007234 0.003386 -0.000062 0.174792 -0.048972 12 N -0.002799 0.000465 -0.000031 0.000000 -0.053570 -0.000390 13 C 0.000052 0.000001 -0.000067 -0.000008 0.000736 0.000002 14 C -0.000067 -0.000008 0.000052 0.000001 -0.003838 -0.000043 15 O -0.000001 0.000000 -0.000001 0.000000 0.000070 0.000000 16 O 0.000009 0.000000 0.000002 0.000000 -0.000721 0.000007 17 O 0.000002 0.000000 0.000009 0.000000 -0.000001 0.000000 18 C -0.008371 -0.000032 -0.010110 0.000800 -0.009256 -0.000482 19 H 0.000010 0.000001 -0.000146 0.000001 0.000886 -0.000013 20 C -0.010109 0.000799 -0.008372 -0.000032 0.183980 -0.005444 21 H -0.000146 0.000001 0.000010 0.000001 -0.002289 0.000062 7 8 9 10 11 12 1 C -0.076647 -0.001680 0.003387 -0.000031 -0.146682 -0.002799 2 H 0.001866 -0.000026 -0.000062 0.000000 -0.007234 0.000465 3 C 0.295387 -0.059567 -0.146738 -0.002802 0.003386 -0.000031 4 H -0.047856 0.002581 -0.007239 0.000466 -0.000062 0.000000 5 C -0.007184 0.000484 -0.000135 0.000000 0.174792 -0.053570 6 H 0.000485 0.000193 -0.000011 0.000000 -0.048972 -0.000390 7 C 5.359421 0.392802 0.174771 -0.053570 -0.000135 0.000000 8 H 0.392802 0.405196 -0.048972 -0.000390 -0.000011 0.000000 9 C 0.174771 -0.048972 4.905925 0.812251 0.000002 0.000000 10 N -0.053570 -0.000390 0.812251 6.711468 0.000000 0.000000 11 C -0.000135 -0.000011 0.000002 0.000000 4.905847 0.812246 12 N 0.000000 0.000000 0.000000 0.000000 0.812246 6.711456 13 C -0.003840 -0.000043 -0.000457 -0.000184 -0.000008 0.000000 14 C 0.000736 0.000002 -0.000008 0.000000 -0.000458 -0.000184 15 O 0.000070 0.000000 -0.000004 0.000000 -0.000004 0.000000 16 O -0.000001 0.000000 0.000000 0.000000 0.001101 -0.000086 17 O -0.000721 0.000007 0.001101 -0.000086 0.000000 0.000000 18 C 0.184003 -0.005430 -0.006381 -0.000158 0.000251 0.000000 19 H -0.002290 0.000062 -0.000067 0.000000 -0.000005 0.000000 20 C -0.009261 -0.000481 0.000251 0.000000 -0.006385 -0.000159 21 H 0.000886 -0.000012 -0.000005 0.000000 -0.000067 0.000000 13 14 15 16 17 18 1 C 0.000052 -0.000067 -0.000001 0.000009 0.000002 -0.008371 2 H 0.000001 -0.000008 0.000000 0.000000 0.000000 -0.000032 3 C -0.000067 0.000052 -0.000001 0.000002 0.000009 -0.010110 4 H -0.000008 0.000001 0.000000 0.000000 0.000000 0.000800 5 C 0.000736 -0.003838 0.000070 -0.000721 -0.000001 -0.009256 6 H 0.000002 -0.000043 0.000000 0.000007 0.000000 -0.000482 7 C -0.003840 0.000736 0.000070 -0.000001 -0.000721 0.184003 8 H -0.000043 0.000002 0.000000 0.000000 0.000007 -0.005430 9 C -0.000457 -0.000008 -0.000004 0.000000 0.001101 -0.006381 10 N -0.000184 0.000000 0.000000 0.000000 -0.000086 -0.000158 11 C -0.000008 -0.000458 -0.000004 0.001101 0.000000 0.000251 12 N 0.000000 -0.000184 0.000000 -0.000086 0.000000 0.000000 13 C 4.579432 -0.119499 0.198695 -0.001206 0.508505 0.152509 14 C -0.119499 4.579414 0.198686 0.508509 -0.001206 -0.078136 15 O 0.198695 0.198686 8.415506 -0.030690 -0.030690 -0.073834 16 O -0.001206 0.508509 -0.030690 8.117958 -0.000001 0.003582 17 O 0.508505 -0.001206 -0.030690 -0.000001 8.117947 -0.069540 18 C 0.152509 -0.078136 -0.073834 0.003582 -0.069540 5.934193 19 H -0.038285 0.007474 0.001095 -0.000031 -0.000066 0.385389 20 C -0.078139 0.152523 -0.073837 -0.069540 0.003582 -0.020977 21 H 0.007474 -0.038287 0.001095 -0.000066 -0.000031 -0.066745 19 20 21 1 C 0.000010 -0.010109 -0.000146 2 H 0.000001 0.000799 0.000001 3 C -0.000146 -0.008372 0.000010 4 H 0.000001 -0.000032 0.000001 5 C 0.000886 0.183980 -0.002289 6 H -0.000013 -0.005444 0.000062 7 C -0.002290 -0.009261 0.000886 8 H 0.000062 -0.000481 -0.000012 9 C -0.000067 0.000251 -0.000005 10 N 0.000000 0.000000 0.000000 11 C -0.000005 -0.006385 -0.000067 12 N 0.000000 -0.000159 0.000000 13 C -0.038285 -0.078139 0.007474 14 C 0.007474 0.152523 -0.038287 15 O 0.001095 -0.073837 0.001095 16 O -0.000031 -0.069540 -0.000066 17 O -0.000066 0.003582 -0.000031 18 C 0.385389 -0.020977 -0.066745 19 H 0.420243 -0.066748 -0.004613 20 C -0.066748 5.934338 0.385391 21 H -0.004613 0.385391 0.420249 Mulliken atomic charges: 1 1 C -0.200315 2 H 0.300156 3 C -0.200198 4 H 0.300161 5 C -0.208745 6 H 0.315270 7 C -0.208922 8 H 0.315286 9 C 0.312391 10 N -0.466962 11 C 0.312396 12 N -0.466948 13 C 0.794329 14 C 0.794338 15 O -0.606153 16 O -0.528823 17 O -0.528808 18 C -0.311273 19 H 0.297105 20 C -0.311379 21 H 0.297095 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099841 3 C 0.099962 5 C 0.106525 7 C 0.106363 9 C 0.312391 10 N -0.466962 11 C 0.312396 12 N -0.466948 13 C 0.794329 14 C 0.794338 15 O -0.606153 16 O -0.528823 17 O -0.528808 18 C -0.014168 20 C -0.014285 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.448151 2 H 0.717401 3 C -0.447784 4 H 0.717326 5 C -0.683581 6 H 0.726524 7 C -0.683889 8 H 0.726580 9 C -1.923673 10 N 1.700731 11 C -1.923720 12 N 1.700832 13 C -0.089130 14 C -0.089108 15 O -0.477454 16 O 0.209618 17 O 0.209647 18 C -0.588086 19 H 0.616993 20 C -0.588061 21 H 0.616984 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.269251 2 H 0.000000 3 C 0.269542 4 H 0.000000 5 C 0.042943 6 H 0.000000 7 C 0.042691 8 H 0.000000 9 C -1.923673 10 N 1.700731 11 C -1.923720 12 N 1.700832 13 C -0.089130 14 C -0.089108 15 O -0.477454 16 O 0.209618 17 O 0.209647 18 C 0.028908 19 H 0.000000 20 C 0.028923 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3092.7251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -5.2732 Z= 6.8669 Tot= 8.6580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.8476 YY= -86.0270 ZZ= -81.0045 XY= -0.0013 XZ= -0.0007 YZ= 3.8117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2213 YY= 12.5994 ZZ= 17.6219 XY= -0.0013 XZ= -0.0007 YZ= 3.8117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -20.8252 ZZZ= 12.8344 XYY= 0.0014 XXY= 1.9295 XXZ= 52.4774 XZZ= -0.0052 YZZ= 6.6009 YYZ= 14.5643 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3059.0850 YYYY= -1495.2627 ZZZZ= -269.8069 XXXY= -0.0055 XXXZ= 0.0134 YYYX= -0.0195 YYYZ= 41.6688 ZZZX= -0.0006 ZZZY= -6.3656 XXYY= -723.1949 XXZZ= -461.0437 YYZZ= -280.8509 XXYZ= -55.0798 YYXZ= 0.0021 ZZXY= 0.0031 N-N= 8.736354299580D+02 E-N=-3.409900903955D+03 KE= 7.083937995544D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 159.440 -0.001 102.295 0.001 7.890 74.646 Calling FoFJK, ICntrl= 100147 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 -0.101986877 -0.022137114 0.006874071 2 1 -0.002066113 -0.000796863 0.007986496 3 6 0.101916462 -0.022851387 0.005792258 4 1 0.002151485 -0.000817000 0.007956424 5 6 0.051375676 0.029524961 0.039362017 6 1 -0.002526160 0.026284299 -0.006736949 7 6 -0.050687291 0.029810909 0.039953054 8 1 0.002601345 0.026313657 -0.006791608 9 6 0.012588595 0.025254844 -0.020105988 10 7 0.016516908 0.002268544 -0.009188840 11 6 -0.012681784 0.025322860 -0.019966691 12 7 -0.016582323 0.002375340 -0.008998965 13 6 -0.121303302 0.003642901 0.037653067 14 6 0.121722120 0.002807731 0.036330360 15 8 -0.000474759 -0.009897283 -0.080973252 16 8 -0.111781182 -0.019029515 -0.017511341 17 8 0.111451685 -0.019798900 -0.018718797 18 6 -0.050857000 -0.026631613 0.008766385 19 1 -0.031530338 -0.012219285 -0.004788098 20 6 0.050763496 -0.026992381 0.008236206 21 1 0.031389357 -0.012434704 -0.005129808 ------------------------------------------------------------------- Cartesian Forces: Max 0.121722120 RMS 0.041993405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.114104300 RMS 0.021218224 Search for a saddle point. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04729 -0.00368 -0.00008 0.00052 0.00551 Eigenvalues --- 0.00693 0.00952 0.01022 0.01948 0.02018 Eigenvalues --- 0.02079 0.02249 0.02409 0.02737 0.03317 Eigenvalues --- 0.03680 0.03993 0.04990 0.05056 0.06383 Eigenvalues --- 0.08924 0.09408 0.09766 0.10548 0.10600 Eigenvalues --- 0.11039 0.11810 0.12445 0.12502 0.12965 Eigenvalues --- 0.14193 0.15197 0.15588 0.15988 0.18081 Eigenvalues --- 0.18605 0.21508 0.23141 0.23325 0.23541 Eigenvalues --- 0.25666 0.28271 0.29122 0.31221 0.32596 Eigenvalues --- 0.35558 0.35950 0.39967 0.40363 0.40841 Eigenvalues --- 0.47443 0.51234 0.55390 0.63188 0.63923 Eigenvalues --- 1.44165 1.44190 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D5 1 -0.45668 -0.45659 -0.25859 -0.25849 -0.19075 D17 R15 R10 D9 D13 1 0.19067 -0.17996 -0.17977 -0.15859 0.15852 RFO step: Lambda0=3.395341997D-02 Lambda=-1.28409996D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.03432553 RMS(Int)= 0.00061879 Iteration 2 RMS(Cart)= 0.00073622 RMS(Int)= 0.00028865 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00028865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00255 0.00000 0.00241 0.00241 2.02441 R2 2.64978 -0.05944 0.00000 -0.01816 -0.01802 2.63176 R3 2.64918 0.04875 0.00000 0.00279 0.00294 2.65212 R4 2.02201 0.00256 0.00000 0.00193 0.00193 2.02394 R5 2.64924 0.04877 0.00000 0.01109 0.01112 2.66036 R6 2.02201 0.01772 0.00000 0.00397 0.00451 2.02652 R7 2.91018 -0.04437 0.00000 -0.05315 -0.05315 2.85703 R8 4.36464 -0.03024 0.00000 0.16987 0.17014 4.53478 R9 5.32999 -0.02008 0.00000 0.11547 0.11553 5.44552 R10 5.31274 -0.02013 0.00000 0.07953 0.07900 5.39173 R11 2.02201 0.01775 0.00000 0.00764 0.00769 2.02969 R12 2.91017 -0.04436 0.00000 -0.04470 -0.04470 2.86547 R13 4.36471 -0.03023 0.00000 -0.02410 -0.02387 4.34084 R14 5.33003 -0.02007 0.00000 -0.05966 -0.05985 5.27018 R15 5.31390 -0.02016 0.00000 -0.06740 -0.06751 5.24639 R16 2.16678 -0.01898 0.00000 -0.00379 -0.00379 2.16298 R17 2.16676 -0.01896 0.00000 -0.00343 -0.00343 2.16333 R18 2.72809 -0.02819 0.00000 -0.02548 -0.02553 2.70256 R19 2.37803 -0.11410 0.00000 -0.04610 -0.04610 2.33193 R20 2.90094 -0.02283 0.00000 -0.01451 -0.01454 2.88640 R21 2.72809 -0.02818 0.00000 -0.02000 -0.01999 2.70810 R22 2.37803 -0.11410 0.00000 -0.04576 -0.04576 2.33227 R23 2.90093 -0.02283 0.00000 -0.02232 -0.02226 2.87867 R24 2.02201 0.01818 0.00000 0.00717 0.00730 2.02931 R25 2.61344 0.06989 0.00000 0.00544 0.00534 2.61878 R26 2.02201 0.01819 0.00000 0.00433 0.00433 2.02633 A1 2.01456 -0.00899 0.00000 -0.00988 -0.00992 2.00464 A2 2.01872 -0.00257 0.00000 -0.00077 -0.00081 2.01791 A3 2.24813 0.01151 0.00000 0.00997 0.00999 2.25812 A4 2.01451 -0.00899 0.00000 -0.01117 -0.01112 2.00339 A5 2.24822 0.01150 0.00000 0.01417 0.01405 2.26227 A6 2.01867 -0.00256 0.00000 -0.00350 -0.00346 2.01521 A7 1.96458 0.00917 0.00000 0.03731 0.03627 2.00085 A8 1.83797 0.01937 0.00000 0.03123 0.03084 1.86881 A9 1.94210 -0.01181 0.00000 -0.03382 -0.03364 1.90846 A10 2.22883 -0.00390 0.00000 -0.03051 -0.03056 2.19827 A11 1.91759 -0.00564 0.00000 0.01608 0.01433 1.93192 A12 1.51559 -0.00523 0.00000 -0.04320 -0.04276 1.47284 A13 1.93991 -0.00960 0.00000 0.00241 0.00240 1.94231 A14 1.96960 -0.01803 0.00000 -0.01196 -0.01176 1.95785 A15 1.96402 0.00923 0.00000 0.01558 0.01536 1.97938 A16 1.83777 0.01939 0.00000 0.02208 0.02214 1.85991 A17 1.94200 -0.01181 0.00000 0.00524 0.00527 1.94727 A18 2.22873 -0.00391 0.00000 0.01702 0.01689 2.24562 A19 1.91764 -0.00566 0.00000 0.00532 0.00459 1.92223 A20 1.51632 -0.00526 0.00000 -0.03686 -0.03673 1.47960 A21 1.94000 -0.00962 0.00000 -0.01639 -0.01664 1.92336 A22 1.96978 -0.01805 0.00000 -0.03045 -0.03056 1.93922 A23 2.16105 -0.00095 0.00000 -0.00081 -0.00080 2.16025 A24 1.96114 -0.02618 0.00000 -0.02379 -0.02380 1.93734 A25 2.16099 0.02712 0.00000 0.02459 0.02460 2.18559 A26 2.16105 -0.00095 0.00000 -0.00431 -0.00437 2.15668 A27 1.96114 -0.02617 0.00000 -0.02470 -0.02459 1.93655 A28 2.16099 0.02712 0.00000 0.02900 0.02894 2.18993 A29 1.77084 0.05551 0.00000 0.03878 0.03891 1.80975 A30 1.96857 -0.00794 0.00000 -0.02241 -0.02232 1.94625 A31 1.96557 0.00031 0.00000 0.01356 0.01348 1.97904 A32 2.25457 -0.00393 0.00000 -0.01401 -0.01390 2.24067 A33 1.52416 -0.00538 0.00000 -0.03314 -0.03313 1.49103 A34 1.97586 0.00240 0.00000 0.01187 0.01175 1.98761 A35 1.94050 -0.00414 0.00000 0.01102 0.01065 1.95115 A36 1.85209 -0.00090 0.00000 0.00410 0.00408 1.85618 A37 1.86120 0.01602 0.00000 0.02371 0.02345 1.88465 A38 1.96858 -0.00794 0.00000 -0.00648 -0.00618 1.96240 A39 1.96553 0.00032 0.00000 -0.01880 -0.01897 1.94656 A40 2.25462 -0.00392 0.00000 -0.00002 -0.00047 2.25415 A41 1.97593 0.00239 0.00000 -0.02282 -0.02240 1.95352 A42 1.52397 -0.00537 0.00000 -0.02592 -0.02532 1.49866 A43 1.85210 -0.00090 0.00000 0.00901 0.00874 1.86084 A44 1.94050 -0.00414 0.00000 0.01398 0.01324 1.95374 A45 1.86121 0.01602 0.00000 0.03448 0.03419 1.89540 A46 3.14160 0.00096 0.00000 -0.00211 -0.00211 3.13949 A47 3.14159 0.00096 0.00000 -0.00497 -0.00497 3.13662 A48 3.14157 0.00295 0.00000 0.00248 0.00248 3.14405 A49 3.14160 -0.00295 0.00000 -0.00296 -0.00296 3.13864 D1 0.00012 0.00000 0.00000 -0.00685 -0.00688 -0.00676 D2 3.07419 -0.00115 0.00000 -0.01674 -0.01667 3.05752 D3 -3.07392 0.00115 0.00000 0.00626 0.00613 -3.06780 D4 0.00014 0.00000 0.00000 -0.00364 -0.00367 -0.00352 D5 1.68706 0.00698 0.00000 0.08184 0.08248 1.76954 D6 -0.40194 -0.00351 0.00000 0.02189 0.02126 -0.38067 D7 -2.50558 0.00264 0.00000 0.01835 0.01853 -2.48705 D8 -2.77715 0.00546 0.00000 0.03557 0.03540 -2.74175 D9 -1.52221 0.00563 0.00000 0.06842 0.06910 -1.45311 D10 2.67198 -0.00487 0.00000 0.00847 0.00788 2.67986 D11 0.56833 0.00129 0.00000 0.00493 0.00516 0.57348 D12 0.29676 0.00410 0.00000 0.02214 0.02202 0.31878 D13 1.52249 -0.00563 0.00000 -0.04541 -0.04565 1.47684 D14 -2.67206 0.00487 0.00000 -0.01639 -0.01646 -2.68852 D15 -0.56848 -0.00129 0.00000 -0.01973 -0.01989 -0.58837 D16 -0.29694 -0.00410 0.00000 -0.01815 -0.01812 -0.31506 D17 -1.68676 -0.00698 0.00000 -0.05557 -0.05574 -1.74250 D18 0.40187 0.00352 0.00000 -0.02654 -0.02655 0.37532 D19 2.50545 -0.00264 0.00000 -0.02989 -0.02997 2.47548 D20 2.77699 -0.00546 0.00000 -0.02831 -0.02821 2.74878 D21 1.62416 -0.00307 0.00000 -0.01330 -0.01359 1.61057 D22 -0.47168 0.00362 0.00000 -0.00669 -0.00699 -0.47867 D23 -0.41833 -0.01363 0.00000 -0.03232 -0.03206 -0.45039 D24 -2.51418 -0.00694 0.00000 -0.02572 -0.02546 -2.53964 D25 -1.62416 0.00306 0.00000 0.00301 0.00290 -1.62125 D26 0.47169 -0.00363 0.00000 0.00198 0.00166 0.47335 D27 0.41808 0.01365 0.00000 0.02344 0.02316 0.44124 D28 2.51393 0.00695 0.00000 0.02240 0.02192 2.53585 D29 -2.92753 -0.00091 0.00000 -0.00955 -0.00978 -2.93731 D30 0.21250 -0.00279 0.00000 -0.01121 -0.01136 0.20114 D31 2.02052 0.00139 0.00000 0.01445 0.01431 2.03483 D32 2.30186 0.00420 0.00000 0.01815 0.01795 2.31981 D33 -2.15650 -0.00978 0.00000 -0.02735 -0.02735 -2.18386 D34 -0.13941 0.00661 0.00000 0.00867 0.00864 -0.13078 D35 -1.12263 -0.00051 0.00000 0.01277 0.01267 -1.10997 D36 -0.84130 0.00230 0.00000 0.01647 0.01631 -0.82499 D37 0.98352 -0.01168 0.00000 -0.02903 -0.02899 0.95453 D38 3.00062 0.00471 0.00000 0.00699 0.00700 3.00761 D39 2.92753 0.00091 0.00000 0.00675 0.00708 2.93461 D40 -0.21250 0.00279 0.00000 0.01269 0.01285 -0.19965 D41 -2.02050 -0.00140 0.00000 0.00835 0.00854 -2.01196 D42 -2.30209 -0.00419 0.00000 0.01624 0.01628 -2.28581 D43 0.13940 -0.00661 0.00000 -0.01300 -0.01299 0.12641 D44 2.15651 0.00978 0.00000 0.04007 0.04027 2.19678 D45 1.12266 0.00050 0.00000 0.01432 0.01448 1.13714 D46 0.84107 -0.00229 0.00000 0.02221 0.02222 0.86329 D47 -3.00063 -0.00471 0.00000 -0.00703 -0.00705 -3.00768 D48 -0.98352 0.01168 0.00000 0.04605 0.04621 -0.93731 D49 0.00000 0.00000 0.00000 0.00528 0.00548 0.00548 D50 0.40527 0.00577 0.00000 0.00278 0.00264 0.40792 D51 -2.16181 0.01036 0.00000 0.01892 0.01899 -2.14282 D52 2.05116 0.00770 0.00000 -0.01867 -0.01893 2.03223 D53 -0.40509 -0.00577 0.00000 -0.00801 -0.00787 -0.41297 D54 0.00018 0.00000 0.00000 -0.01051 -0.01071 -0.01053 D55 -2.56690 0.00459 0.00000 0.00563 0.00564 -2.56126 D56 1.64607 0.00193 0.00000 -0.03196 -0.03228 1.61379 D57 2.16181 -0.01036 0.00000 -0.01141 -0.01121 2.15061 D58 2.56709 -0.00460 0.00000 -0.01391 -0.01405 2.55304 D59 0.00001 0.00000 0.00000 0.00223 0.00230 0.00231 D60 -2.07021 -0.00266 0.00000 -0.03536 -0.03562 -2.10583 D61 -2.05116 -0.00770 0.00000 0.01502 0.01528 -2.03588 D62 -1.64588 -0.00194 0.00000 0.01252 0.01244 -1.63344 D63 2.07022 0.00266 0.00000 0.02866 0.02879 2.09901 D64 0.00000 0.00000 0.00000 -0.00893 -0.00913 -0.00913 Item Value Threshold Converged? Maximum Force 0.114104 0.000450 NO RMS Force 0.021218 0.000300 NO Maximum Displacement 0.127374 0.001800 NO RMS Displacement 0.034141 0.001200 NO Predicted change in Energy=-2.628423D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708485 -1.502289 0.053907 2 1 0 1.144560 -2.394952 0.454681 3 6 0 -0.683799 -1.473228 0.068723 4 1 0 -1.146928 -2.350145 0.473224 5 6 0 1.615997 -0.501944 -0.327388 6 1 0 1.801233 -0.444743 -1.382106 7 6 0 -1.563893 -0.434589 -0.289842 8 1 0 -1.775287 -0.398631 -1.342288 9 6 0 -2.842976 -0.662541 0.492001 10 7 0 -3.806718 -0.833731 1.085303 11 6 0 2.900822 -0.756974 0.427561 12 7 0 3.871357 -0.946582 1.004311 13 6 0 -1.124128 2.102726 1.594657 14 6 0 1.127138 2.133107 1.592783 15 8 0 -0.001282 2.240243 2.469631 16 8 0 2.281863 2.409303 1.929741 17 8 0 -2.287450 2.343653 1.928426 18 6 0 -0.684962 1.627737 0.210997 19 1 0 -1.026045 2.288141 -0.564059 20 6 0 0.700664 1.649597 0.212617 21 1 0 1.033181 2.310229 -0.563786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071273 0.000000 3 C 1.392666 2.083611 0.000000 4 H 2.082606 2.292001 1.071025 0.000000 5 C 1.403443 2.101752 2.527717 3.419149 0.000000 6 H 2.091563 2.758319 3.055826 3.970449 1.072388 7 C 2.534137 3.425354 1.407801 2.103683 3.180825 8 H 3.055577 3.967354 2.082560 2.738489 3.541398 9 C 3.675593 4.347767 2.344872 2.392684 4.536477 10 N 4.679509 5.229746 3.345895 3.122280 5.613520 11 C 2.345517 2.401700 3.673049 4.350237 1.511874 12 N 3.349005 3.136127 4.679971 5.237865 2.656648 13 C 4.327646 5.164842 3.912775 4.591970 4.241091 14 C 3.969826 4.668929 4.313688 5.150179 3.296898 15 O 4.510658 5.182471 4.474377 5.135154 4.237747 16 O 4.614632 5.152681 5.228057 6.044038 3.743444 17 O 5.223095 6.033654 4.538587 5.044813 5.331324 18 C 3.429787 4.425896 3.104227 4.013193 3.181165 19 H 4.214005 5.261246 3.829548 4.754394 3.849802 20 C 3.155890 4.076029 3.418988 4.413553 2.399702 21 H 3.875857 4.815434 4.202693 5.248557 2.881645 6 7 8 9 10 6 H 0.000000 7 C 3.537968 0.000000 8 H 3.577039 1.074068 0.000000 9 C 5.012823 1.516342 2.138744 0.000000 10 N 6.139098 2.660939 3.195187 1.144601 0.000000 11 C 2.140439 4.533462 5.012660 5.744935 6.740148 12 N 3.198788 5.610608 6.139330 6.739838 7.679331 13 C 4.889627 3.191035 3.912344 3.437585 4.009802 14 C 3.993705 4.168812 4.842356 4.978873 5.779498 15 O 5.029323 4.148635 4.964018 4.518008 5.083996 16 O 4.398285 5.272960 5.920399 6.145510 6.949903 17 O 5.954167 3.628068 4.298837 3.377740 3.621436 18 C 3.607536 2.297074 2.776268 3.159329 4.070453 19 H 4.016386 2.788860 2.895815 3.622572 4.494287 20 C 2.853183 3.118416 3.569776 4.240451 5.219673 21 H 2.974798 3.788650 3.978879 4.997663 6.002382 11 12 13 14 15 11 C 0.000000 12 N 1.144785 0.000000 13 C 5.073482 5.882318 0.000000 14 C 3.585563 4.166716 2.251472 0.000000 15 O 4.644950 5.224973 1.430131 1.433064 0.000000 16 O 3.558787 3.826862 3.436138 1.234185 2.352193 17 O 6.227732 7.043475 1.234004 3.437499 2.351630 18 C 4.311796 5.293063 1.527415 2.334189 2.438034 19 H 5.067180 6.075176 2.168883 3.051590 3.202454 20 C 3.267794 4.173754 2.333501 1.523326 2.436330 21 H 3.725397 4.595758 3.058744 2.165870 3.205718 16 17 18 19 20 16 O 0.000000 17 O 4.569784 0.000000 18 C 3.516671 2.455619 0.000000 19 H 4.144390 2.794049 1.073864 0.000000 20 C 2.454762 3.514903 1.385800 1.998121 0.000000 21 H 2.790466 4.151967 2.004520 2.059344 1.072289 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.791362 -2.142301 -0.148266 2 1 0 -1.252715 -2.765379 -0.887559 3 6 0 0.600983 -2.171901 -0.143905 4 1 0 1.038625 -2.819280 -0.876342 5 6 0 -1.667623 -1.353385 0.612937 6 1 0 -1.874043 -1.733933 1.594053 7 6 0 1.512526 -1.418549 0.619937 8 1 0 1.701563 -1.835133 1.591712 9 6 0 2.798955 -1.355802 -0.180349 10 7 0 3.768347 -1.306254 -0.786925 11 6 0 -2.944178 -1.211975 -0.184668 12 7 0 -3.908204 -1.099696 -0.791776 13 6 0 1.213937 1.690936 -0.031710 14 6 0 -1.033927 1.818234 -0.026441 15 8 0 0.117134 2.231469 -0.773413 16 8 0 -2.169222 2.261214 -0.221598 17 8 0 2.392916 1.997086 -0.229313 18 6 0 0.725809 0.701356 1.024442 19 1 0 1.074870 0.961523 2.006100 20 6 0 -0.657539 0.783734 1.026490 21 1 0 -0.981420 1.073619 2.006730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7730158 0.5142452 0.3417960 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 875.7445847310 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.396024674 A.U. after 16 cycles Convg = 0.8331D-08 -V/T = 2.0038 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 -0.080068071 -0.014907942 0.004452008 2 1 -0.001187929 0.000918930 0.008761438 3 6 0.079196656 -0.018408872 0.003086191 4 1 0.001394154 0.000757691 0.008706083 5 6 0.041990965 0.019656399 0.029895671 6 1 -0.005491495 0.025139451 -0.003132610 7 6 -0.040989925 0.023764585 0.031028639 8 1 0.005428264 0.024931219 -0.003282347 9 6 0.012049427 0.021626216 -0.017786377 10 7 0.011911460 0.001241797 -0.006444014 11 6 -0.011814178 0.022106529 -0.017269346 12 7 -0.011930857 0.001429730 -0.006238215 13 6 -0.088185351 -0.004451661 0.030060617 14 6 0.088073591 -0.001998516 0.030367312 15 8 0.000146356 -0.006871432 -0.063861608 16 8 -0.080366062 -0.014078602 -0.014132783 17 8 0.080756553 -0.011744330 -0.013890237 18 6 -0.038986991 -0.021230263 0.002770913 19 1 -0.026695443 -0.014909847 -0.003164218 20 6 0.038118559 -0.018864909 0.003886428 21 1 0.026650316 -0.014106175 -0.003813542 ------------------------------------------------------------------- Cartesian Forces: Max 0.088185351 RMS 0.031904794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082201703 RMS 0.016312203 Search for a saddle point. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04984 -0.00445 -0.00002 0.00052 0.00551 Eigenvalues --- 0.00693 0.00948 0.01022 0.01948 0.02014 Eigenvalues --- 0.02078 0.02235 0.02409 0.02733 0.03316 Eigenvalues --- 0.03675 0.03992 0.04988 0.05047 0.06381 Eigenvalues --- 0.08920 0.09411 0.09763 0.10542 0.10603 Eigenvalues --- 0.11041 0.11809 0.12445 0.12501 0.12964 Eigenvalues --- 0.14189 0.15198 0.15590 0.15986 0.18077 Eigenvalues --- 0.18603 0.21505 0.23140 0.23354 0.23655 Eigenvalues --- 0.25666 0.28266 0.29120 0.31211 0.32586 Eigenvalues --- 0.35543 0.35939 0.39990 0.40363 0.40862 Eigenvalues --- 0.47436 0.51226 0.55383 0.63188 0.64457 Eigenvalues --- 1.44165 1.44192 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D5 1 -0.47301 -0.43910 -0.26886 -0.23735 -0.19808 D17 R10 D9 D13 R15 1 0.19191 -0.18338 -0.16627 0.16030 -0.15954 RFO step: Lambda0=2.456244763D-02 Lambda=-9.40585309D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.03813075 RMS(Int)= 0.00070475 Iteration 2 RMS(Cart)= 0.00084530 RMS(Int)= 0.00033515 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00033515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02441 0.00203 0.00000 0.00220 0.00220 2.02661 R2 2.63176 -0.04582 0.00000 -0.01352 -0.01335 2.61841 R3 2.65212 0.03714 0.00000 -0.00087 -0.00071 2.65141 R4 2.02394 0.00206 0.00000 0.00177 0.00177 2.02571 R5 2.66036 0.03709 0.00000 0.00810 0.00816 2.66852 R6 2.02652 0.01388 0.00000 0.00331 0.00389 2.03041 R7 2.85703 -0.03589 0.00000 -0.04909 -0.04909 2.80794 R8 4.53478 -0.02544 0.00000 0.16023 0.16039 4.69517 R9 5.44552 -0.01837 0.00000 0.10361 0.10371 5.54923 R10 5.39173 -0.01890 0.00000 0.06257 0.06202 5.45376 R11 2.02969 0.01378 0.00000 0.00666 0.00662 2.03632 R12 2.86547 -0.03614 0.00000 -0.04132 -0.04132 2.82415 R13 4.34084 -0.02622 0.00000 -0.05062 -0.05043 4.29041 R14 5.27018 -0.01910 0.00000 -0.08705 -0.08720 5.18298 R15 5.24639 -0.01921 0.00000 -0.09444 -0.09449 5.15190 R16 2.16298 -0.01356 0.00000 -0.00298 -0.00298 2.16000 R17 2.16333 -0.01349 0.00000 -0.00255 -0.00255 2.16078 R18 2.70256 -0.02196 0.00000 -0.02325 -0.02336 2.67920 R19 2.33193 -0.08218 0.00000 -0.03263 -0.03263 2.29930 R20 2.88640 -0.01752 0.00000 -0.01234 -0.01236 2.87403 R21 2.70810 -0.02196 0.00000 -0.01741 -0.01744 2.69066 R22 2.33227 -0.08220 0.00000 -0.03230 -0.03230 2.29997 R23 2.87867 -0.01744 0.00000 -0.02032 -0.02025 2.85842 R24 2.02931 0.01416 0.00000 0.00591 0.00602 2.03533 R25 2.61878 0.05257 0.00000 0.00141 0.00133 2.62011 R26 2.02633 0.01424 0.00000 0.00282 0.00281 2.02915 A1 2.00464 -0.00642 0.00000 -0.00750 -0.00751 1.99712 A2 2.01791 -0.00270 0.00000 -0.00142 -0.00142 2.01648 A3 2.25812 0.00907 0.00000 0.00808 0.00804 2.26616 A4 2.00339 -0.00635 0.00000 -0.00860 -0.00853 1.99486 A5 2.26227 0.00883 0.00000 0.01182 0.01168 2.27394 A6 2.01521 -0.00255 0.00000 -0.00382 -0.00378 2.01143 A7 2.00085 0.00693 0.00000 0.03678 0.03553 2.03639 A8 1.86881 0.01618 0.00000 0.03239 0.03185 1.90067 A9 1.90846 -0.00986 0.00000 -0.03645 -0.03622 1.87224 A10 2.19827 -0.00336 0.00000 -0.03139 -0.03150 2.16677 A11 1.93192 -0.00447 0.00000 0.01611 0.01407 1.94599 A12 1.47284 -0.00437 0.00000 -0.04511 -0.04456 1.42827 A13 1.94231 -0.00837 0.00000 0.00137 0.00141 1.94372 A14 1.95785 -0.01554 0.00000 -0.01489 -0.01461 1.94324 A15 1.97938 0.00704 0.00000 0.01439 0.01415 1.99354 A16 1.85991 0.01640 0.00000 0.02323 0.02331 1.88322 A17 1.94727 -0.00995 0.00000 0.00596 0.00599 1.95326 A18 2.24562 -0.00314 0.00000 0.02040 0.02031 2.26592 A19 1.92223 -0.00419 0.00000 0.00621 0.00539 1.92762 A20 1.47960 -0.00461 0.00000 -0.03796 -0.03781 1.44178 A21 1.92336 -0.00841 0.00000 -0.01957 -0.01984 1.90352 A22 1.93922 -0.01575 0.00000 -0.03564 -0.03577 1.90345 A23 2.16025 -0.00094 0.00000 -0.00052 -0.00050 2.15975 A24 1.93734 -0.02081 0.00000 -0.02148 -0.02150 1.91584 A25 2.18559 0.02174 0.00000 0.02199 0.02200 2.20759 A26 2.15668 -0.00097 0.00000 -0.00435 -0.00442 2.15227 A27 1.93655 -0.02078 0.00000 -0.02233 -0.02220 1.91434 A28 2.18993 0.02174 0.00000 0.02664 0.02657 2.21650 A29 1.80975 0.04406 0.00000 0.03506 0.03513 1.84489 A30 1.94625 -0.00750 0.00000 -0.02762 -0.02754 1.91871 A31 1.97904 0.00061 0.00000 0.01591 0.01579 1.99483 A32 2.24067 -0.00359 0.00000 -0.01579 -0.01560 2.22508 A33 1.49103 -0.00472 0.00000 -0.03449 -0.03447 1.45656 A34 1.98761 0.00178 0.00000 0.01219 0.01199 1.99960 A35 1.95115 -0.00293 0.00000 0.01251 0.01208 1.96323 A36 1.85618 -0.00058 0.00000 0.00380 0.00382 1.85999 A37 1.88465 0.01314 0.00000 0.02508 0.02474 1.90939 A38 1.96240 -0.00753 0.00000 -0.00984 -0.00951 1.95290 A39 1.94656 0.00067 0.00000 -0.01935 -0.01959 1.92697 A40 2.25415 -0.00379 0.00000 -0.00171 -0.00226 2.25188 A41 1.95352 0.00189 0.00000 -0.02449 -0.02410 1.92943 A42 1.49866 -0.00439 0.00000 -0.02566 -0.02494 1.47372 A43 1.86084 -0.00070 0.00000 0.00869 0.00838 1.86921 A44 1.95374 -0.00293 0.00000 0.01525 0.01436 1.96810 A45 1.89540 0.01320 0.00000 0.03634 0.03598 1.93138 A46 3.13949 0.00080 0.00000 -0.00153 -0.00153 3.13796 A47 3.13662 0.00086 0.00000 -0.00412 -0.00412 3.13250 A48 3.14405 0.00223 0.00000 0.00194 0.00194 3.14600 A49 3.13864 -0.00221 0.00000 -0.00228 -0.00228 3.13636 D1 -0.00676 0.00010 0.00000 -0.00714 -0.00723 -0.01399 D2 3.05752 -0.00110 0.00000 -0.01753 -0.01753 3.03999 D3 -3.06780 0.00135 0.00000 0.00629 0.00610 -3.06170 D4 -0.00352 0.00014 0.00000 -0.00410 -0.00419 -0.00771 D5 1.76954 0.00807 0.00000 0.09181 0.09252 1.86206 D6 -0.38067 -0.00291 0.00000 0.02228 0.02154 -0.35913 D7 -2.48705 0.00315 0.00000 0.02212 0.02225 -2.46480 D8 -2.74175 0.00575 0.00000 0.04087 0.04067 -2.70108 D9 -1.45311 0.00668 0.00000 0.07807 0.07884 -1.37427 D10 2.67986 -0.00430 0.00000 0.00854 0.00786 2.68772 D11 0.57348 0.00176 0.00000 0.00838 0.00857 0.58205 D12 0.31878 0.00436 0.00000 0.02713 0.02699 0.34577 D13 1.47684 -0.00633 0.00000 -0.05108 -0.05136 1.42548 D14 -2.68852 0.00402 0.00000 -0.01853 -0.01864 -2.70716 D15 -0.58837 -0.00161 0.00000 -0.02429 -0.02451 -0.61288 D16 -0.31506 -0.00426 0.00000 -0.02294 -0.02293 -0.33799 D17 -1.74250 -0.00767 0.00000 -0.06170 -0.06190 -1.80439 D18 0.37532 0.00267 0.00000 -0.02914 -0.02917 0.34615 D19 2.47548 -0.00295 0.00000 -0.03490 -0.03504 2.44043 D20 2.74878 -0.00560 0.00000 -0.03355 -0.03346 2.71532 D21 1.61057 -0.00341 0.00000 -0.02098 -0.02128 1.58929 D22 -0.47867 0.00222 0.00000 -0.01179 -0.01214 -0.49082 D23 -0.45039 -0.01208 0.00000 -0.03881 -0.03849 -0.48888 D24 -2.53964 -0.00646 0.00000 -0.02961 -0.02936 -2.56900 D25 -1.62125 0.00330 0.00000 0.00866 0.00851 -1.61274 D26 0.47335 -0.00247 0.00000 0.00472 0.00432 0.47767 D27 0.44124 0.01205 0.00000 0.02872 0.02839 0.46963 D28 2.53585 0.00627 0.00000 0.02477 0.02419 2.56004 D29 -2.93731 -0.00134 0.00000 -0.01221 -0.01246 -2.94977 D30 0.20114 -0.00286 0.00000 -0.01346 -0.01365 0.18749 D31 2.03483 0.00120 0.00000 0.01438 0.01423 2.04906 D32 2.31981 0.00288 0.00000 0.01614 0.01594 2.33575 D33 -2.18386 -0.00840 0.00000 -0.03005 -0.03008 -2.21394 D34 -0.13078 0.00549 0.00000 0.00922 0.00918 -0.12160 D35 -1.10997 -0.00039 0.00000 0.01305 0.01295 -1.09702 D36 -0.82499 0.00129 0.00000 0.01482 0.01466 -0.81033 D37 0.95453 -0.01000 0.00000 -0.03138 -0.03136 0.92317 D38 3.00761 0.00390 0.00000 0.00789 0.00789 3.01550 D39 2.93461 0.00142 0.00000 0.00963 0.01001 2.94462 D40 -0.19965 0.00288 0.00000 0.01523 0.01542 -0.18423 D41 -2.01196 -0.00118 0.00000 0.00991 0.01017 -2.00179 D42 -2.28581 -0.00276 0.00000 0.02034 0.02043 -2.26538 D43 0.12641 -0.00546 0.00000 -0.01435 -0.01433 0.11208 D44 2.19678 0.00849 0.00000 0.04373 0.04398 2.24077 D45 1.13714 0.00044 0.00000 0.01581 0.01599 1.15313 D46 0.86329 -0.00115 0.00000 0.02624 0.02626 0.88954 D47 -3.00768 -0.00385 0.00000 -0.00846 -0.00850 -3.01618 D48 -0.93731 0.01011 0.00000 0.04962 0.04981 -0.88750 D49 0.00548 0.00012 0.00000 0.00660 0.00687 0.01235 D50 0.40792 0.00489 0.00000 0.00450 0.00438 0.41229 D51 -2.14282 0.00950 0.00000 0.02486 0.02497 -2.11784 D52 2.03223 0.00615 0.00000 -0.01813 -0.01842 2.01381 D53 -0.41297 -0.00491 0.00000 -0.00925 -0.00912 -0.42208 D54 -0.01053 -0.00015 0.00000 -0.01135 -0.01161 -0.02214 D55 -2.56126 0.00446 0.00000 0.00901 0.00899 -2.55228 D56 1.61379 0.00111 0.00000 -0.03398 -0.03440 1.57938 D57 2.15061 -0.00934 0.00000 -0.01547 -0.01523 2.13538 D58 2.55304 -0.00457 0.00000 -0.01757 -0.01772 2.53532 D59 0.00231 0.00003 0.00000 0.00279 0.00287 0.00518 D60 -2.10583 -0.00332 0.00000 -0.04020 -0.04052 -2.14635 D61 -2.03588 -0.00617 0.00000 0.01455 0.01488 -2.02100 D62 -1.63344 -0.00140 0.00000 0.01245 0.01239 -1.62105 D63 2.09901 0.00320 0.00000 0.03281 0.03298 2.13199 D64 -0.00913 -0.00015 0.00000 -0.01018 -0.01041 -0.01954 Item Value Threshold Converged? Maximum Force 0.082202 0.000450 NO RMS Force 0.016312 0.000300 NO Maximum Displacement 0.159782 0.001800 NO RMS Displacement 0.037951 0.001200 NO Predicted change in Energy=-2.123918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714716 -1.516976 0.071834 2 1 0 1.130823 -2.404996 0.505878 3 6 0 -0.669622 -1.462442 0.094797 4 1 0 -1.137730 -2.322236 0.531523 5 6 0 1.645712 -0.550530 -0.337830 6 1 0 1.797558 -0.445163 -1.396259 7 6 0 -1.548736 -0.421784 -0.277054 8 1 0 -1.741453 -0.362948 -1.335619 9 6 0 -2.825820 -0.608044 0.476484 10 7 0 -3.799457 -0.749178 1.058391 11 6 0 2.927961 -0.784581 0.375578 12 7 0 3.910542 -0.958457 0.933920 13 6 0 -1.154845 2.065451 1.588613 14 6 0 1.108980 2.137443 1.598782 15 8 0 -0.034195 2.215788 2.443960 16 8 0 2.233338 2.423118 1.966910 17 8 0 -2.302649 2.271231 1.935959 18 6 0 -0.692965 1.624362 0.208338 19 1 0 -1.067674 2.261960 -0.574667 20 6 0 0.692560 1.675081 0.220085 21 1 0 1.054789 2.317291 -0.560529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072436 0.000000 3 C 1.385602 2.073402 0.000000 4 H 2.071548 2.270206 1.071960 0.000000 5 C 1.403067 2.101428 2.525772 3.412076 0.000000 6 H 2.115804 2.811335 3.056973 3.981916 1.074445 7 C 2.538579 3.424346 1.412120 2.105811 3.197619 8 H 3.057037 3.976310 2.098523 2.772997 3.536051 9 C 3.677675 4.345679 2.350505 2.406477 4.545439 10 N 4.684076 5.230169 3.351585 3.136382 5.624834 11 C 2.350982 2.423309 3.671639 4.349545 1.485898 12 N 3.356850 3.162679 4.683592 5.244699 2.629298 13 C 4.316209 5.136292 3.861730 4.513262 4.289249 14 C 3.980174 4.672116 4.287723 5.106415 3.356150 15 O 4.485685 5.144421 4.410409 5.046669 4.267664 16 O 4.628376 5.163413 5.198996 5.995233 3.807848 17 O 5.189408 5.975027 4.471797 4.942612 5.359291 18 C 3.445025 4.432883 3.088980 3.984708 3.240040 19 H 4.227911 5.270810 3.804970 4.716293 3.915182 20 C 3.195575 4.113488 3.422761 4.407437 2.484575 21 H 3.900914 4.841797 4.205880 5.246420 2.936525 6 7 8 9 10 6 H 0.000000 7 C 3.528576 0.000000 8 H 3.540485 1.077572 0.000000 9 C 4.990924 1.494475 2.125946 0.000000 10 N 6.119175 2.637488 3.180541 1.143023 0.000000 11 C 2.128949 4.538542 4.990932 5.757373 6.762073 12 N 3.187147 5.617668 6.119681 6.760963 7.713843 13 C 4.891761 3.134040 3.846085 3.343138 3.898365 14 C 4.014258 4.139065 4.794542 4.927464 5.719908 15 O 5.018293 4.080997 4.883629 4.431496 4.988790 16 O 4.441604 5.237645 5.870931 6.083124 6.876299 17 O 5.940889 3.566250 4.237578 3.270168 3.483307 18 C 3.613913 2.270388 2.726268 3.099131 4.000821 19 H 4.026547 2.742714 2.814813 3.526035 4.381378 20 C 2.886005 3.109244 3.535279 4.202071 5.172814 21 H 2.980151 3.789621 3.950116 4.969115 5.965554 11 12 13 14 15 11 C 0.000000 12 N 1.143435 0.000000 13 C 5.124787 5.935553 0.000000 14 C 3.652827 4.227930 2.264992 0.000000 15 O 4.696253 5.283654 1.417771 1.423837 0.000000 16 O 3.647489 3.913455 3.427946 1.217091 2.326428 17 O 6.255562 7.073804 1.216737 3.430859 2.325300 18 C 4.352250 5.328198 1.520872 2.333150 2.404531 19 H 5.113656 6.117970 2.173936 3.078507 3.190975 20 C 3.327332 4.219063 2.331987 1.512610 2.401282 21 H 3.742550 4.595566 3.092687 2.167465 3.197365 16 17 18 19 20 16 O 0.000000 17 O 4.538635 0.000000 18 C 3.506256 2.448304 0.000000 19 H 4.169205 2.797945 1.077050 0.000000 20 C 2.446417 3.502983 1.386502 2.018534 0.000000 21 H 2.790721 4.184132 2.031243 2.123230 1.073778 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.885103 -2.108177 -0.187750 2 1 0 -1.349007 -2.691120 -0.959171 3 6 0 0.499223 -2.167002 -0.179207 4 1 0 0.918550 -2.798538 -0.937116 5 6 0 -1.756538 -1.329590 0.588780 6 1 0 -1.942370 -1.668264 1.591376 7 6 0 1.438414 -1.459423 0.602673 8 1 0 1.592391 -1.869456 1.587216 9 6 0 2.727089 -1.418136 -0.153018 10 7 0 3.709925 -1.382745 -0.735498 11 6 0 -3.023097 -1.130706 -0.162330 12 7 0 -3.992777 -0.968438 -0.746141 13 6 0 1.307656 1.606384 -0.034459 14 6 0 -0.942126 1.868191 -0.023328 15 8 0 0.236682 2.198369 -0.750450 16 8 0 -2.026170 2.377023 -0.240694 17 8 0 2.480683 1.841088 -0.256656 18 6 0 0.758951 0.665028 1.026589 19 1 0 1.148795 0.878192 2.007720 20 6 0 -0.617257 0.833602 1.031222 21 1 0 -0.961231 1.114613 2.008829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7845834 0.5132480 0.3424824 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 878.6388701939 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.417072102 A.U. after 16 cycles Convg = 0.8276D-08 -V/T = 2.0035 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 -0.059628162 -0.009131174 0.002464201 2 1 -0.000509374 0.002475952 0.009257302 3 6 0.057937232 -0.014395557 0.001115861 4 1 0.000966109 0.002203501 0.009301101 5 6 0.031743428 0.011399670 0.020330647 6 1 -0.007914405 0.023940136 0.000296118 7 6 -0.030908187 0.018233294 0.021843639 8 1 0.007702858 0.023383681 -0.000258819 9 6 0.009836579 0.017412177 -0.014807135 10 7 0.008218558 0.000489081 -0.004355763 11 6 -0.009113640 0.018319208 -0.013778991 12 7 -0.008159405 0.000736755 -0.004129064 13 6 -0.060418409 -0.009866578 0.022785287 14 6 0.060381796 -0.006214791 0.024173901 15 8 0.000555860 -0.004240392 -0.047479998 16 8 -0.054547526 -0.009499394 -0.010578217 17 8 0.055233448 -0.005764111 -0.009504176 18 6 -0.029711929 -0.015698682 -0.002248077 19 1 -0.022162827 -0.016873876 -0.001663854 20 6 0.028161007 -0.011673207 0.000064303 21 1 0.022336988 -0.015235692 -0.002828266 ------------------------------------------------------------------- Cartesian Forces: Max 0.060418409 RMS 0.023262755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055821498 RMS 0.012091808 Search for a saddle point. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05264 -0.00395 0.00020 0.00053 0.00551 Eigenvalues --- 0.00694 0.00940 0.01023 0.01947 0.02013 Eigenvalues --- 0.02078 0.02207 0.02407 0.02726 0.03310 Eigenvalues --- 0.03666 0.03988 0.04980 0.05042 0.06373 Eigenvalues --- 0.08906 0.09412 0.09754 0.10521 0.10598 Eigenvalues --- 0.11046 0.11807 0.12443 0.12500 0.12959 Eigenvalues --- 0.14178 0.15196 0.15591 0.15981 0.18061 Eigenvalues --- 0.18597 0.21497 0.23137 0.23366 0.23902 Eigenvalues --- 0.25677 0.28253 0.29116 0.31180 0.32556 Eigenvalues --- 0.35496 0.35898 0.40009 0.40362 0.40880 Eigenvalues --- 0.47418 0.51202 0.55344 0.63187 0.64964 Eigenvalues --- 1.44165 1.44194 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D5 1 -0.48402 -0.42280 -0.27464 -0.21494 -0.20606 D17 R10 D9 D13 R15 1 0.19469 -0.18254 -0.17559 0.16379 -0.13768 RFO step: Lambda0=1.528941045D-02 Lambda=-6.94075710D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.04452721 RMS(Int)= 0.00087556 Iteration 2 RMS(Cart)= 0.00114610 RMS(Int)= 0.00039687 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00039687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02661 0.00150 0.00000 0.00139 0.00139 2.02800 R2 2.61841 -0.03326 0.00000 -0.00853 -0.00834 2.61007 R3 2.65141 0.02683 0.00000 0.00315 0.00323 2.65465 R4 2.02571 0.00160 0.00000 0.00199 0.00199 2.02771 R5 2.66852 0.02667 0.00000 -0.00564 -0.00548 2.66304 R6 2.03041 0.01028 0.00000 0.00670 0.00677 2.03718 R7 2.80794 -0.02651 0.00000 -0.03950 -0.03950 2.76844 R8 4.69517 -0.02082 0.00000 -0.05857 -0.05838 4.63678 R9 5.54923 -0.01648 0.00000 -0.09665 -0.09676 5.45246 R10 5.45376 -0.01760 0.00000 -0.11084 -0.11094 5.34282 R11 2.03632 0.01015 0.00000 0.00294 0.00369 2.04001 R12 2.82415 -0.02732 0.00000 -0.05008 -0.05008 2.77407 R13 4.29041 -0.02191 0.00000 0.15207 0.15227 4.44268 R14 5.18298 -0.01773 0.00000 0.09441 0.09453 5.27751 R15 5.15190 -0.01796 0.00000 0.04970 0.04896 5.20086 R16 2.16000 -0.00928 0.00000 -0.00204 -0.00204 2.15797 R17 2.16078 -0.00914 0.00000 -0.00237 -0.00237 2.15841 R18 2.67920 -0.01596 0.00000 -0.01558 -0.01567 2.66353 R19 2.29930 -0.05579 0.00000 -0.02687 -0.02687 2.27242 R20 2.87403 -0.01254 0.00000 -0.01972 -0.01961 2.85442 R21 2.69066 -0.01607 0.00000 -0.02193 -0.02212 2.66855 R22 2.29997 -0.05582 0.00000 -0.02725 -0.02725 2.27272 R23 2.85842 -0.01243 0.00000 -0.01117 -0.01119 2.84723 R24 2.03533 0.01041 0.00000 0.00166 0.00162 2.03695 R25 2.62011 0.03833 0.00000 -0.00367 -0.00370 2.61641 R26 2.02915 0.01074 0.00000 0.00503 0.00520 2.03434 A1 1.99712 -0.00432 0.00000 -0.00639 -0.00624 1.99088 A2 2.01648 -0.00268 0.00000 -0.00228 -0.00220 2.01428 A3 2.26616 0.00693 0.00000 0.00777 0.00750 2.27366 A4 1.99486 -0.00415 0.00000 -0.00485 -0.00482 1.99004 A5 2.27394 0.00644 0.00000 0.00286 0.00266 2.27660 A6 2.01143 -0.00235 0.00000 0.00093 0.00101 2.01244 A7 2.03639 0.00495 0.00000 0.01302 0.01277 2.04916 A8 1.90067 0.01309 0.00000 0.02415 0.02423 1.92490 A9 1.87224 -0.00801 0.00000 0.00471 0.00470 1.87694 A10 2.16677 -0.00278 0.00000 0.02097 0.02079 2.18756 A11 1.94599 -0.00336 0.00000 0.00746 0.00642 1.95241 A12 1.42827 -0.00374 0.00000 -0.03812 -0.03784 1.39044 A13 1.94372 -0.00703 0.00000 -0.02139 -0.02164 1.92208 A14 1.94324 -0.01304 0.00000 -0.04115 -0.04128 1.90196 A15 1.99354 0.00532 0.00000 0.03730 0.03589 2.02942 A16 1.88322 0.01327 0.00000 0.03380 0.03321 1.91644 A17 1.95326 -0.00814 0.00000 -0.03764 -0.03740 1.91586 A18 2.26592 -0.00235 0.00000 -0.03051 -0.03081 2.23512 A19 1.92762 -0.00293 0.00000 0.01895 0.01669 1.94430 A20 1.44178 -0.00416 0.00000 -0.04465 -0.04406 1.39773 A21 1.90352 -0.00684 0.00000 -0.00076 -0.00067 1.90285 A22 1.90345 -0.01319 0.00000 -0.02059 -0.02017 1.88327 A23 2.15975 -0.00090 0.00000 -0.00495 -0.00503 2.15472 A24 1.91584 -0.01565 0.00000 -0.02024 -0.02008 1.89576 A25 2.20759 0.01655 0.00000 0.02517 0.02508 2.23267 A26 2.15227 -0.00085 0.00000 -0.00084 -0.00083 2.15144 A27 1.91434 -0.01564 0.00000 -0.01937 -0.01938 1.89496 A28 2.21650 0.01648 0.00000 0.02020 0.02020 2.23670 A29 1.84489 0.03326 0.00000 0.03160 0.03159 1.87648 A30 1.91871 -0.00676 0.00000 -0.01499 -0.01456 1.90415 A31 1.99483 0.00073 0.00000 -0.01903 -0.01941 1.97543 A32 2.22508 -0.00297 0.00000 -0.00141 -0.00214 2.22293 A33 1.45656 -0.00418 0.00000 -0.02358 -0.02270 1.43386 A34 1.99960 0.00113 0.00000 -0.02919 -0.02886 1.97074 A35 1.96323 -0.00189 0.00000 0.01827 0.01722 1.98045 A36 1.85999 -0.00047 0.00000 0.00871 0.00835 1.86834 A37 1.90939 0.01070 0.00000 0.03657 0.03622 1.94561 A38 1.95290 -0.00693 0.00000 -0.03104 -0.03092 1.92198 A39 1.92697 0.00080 0.00000 0.01548 0.01536 1.94232 A40 2.25188 -0.00352 0.00000 -0.01560 -0.01539 2.23650 A41 1.92943 0.00130 0.00000 0.00720 0.00691 1.93633 A42 1.47372 -0.00357 0.00000 -0.03179 -0.03162 1.44210 A43 1.86921 -0.00052 0.00000 0.00366 0.00369 1.87291 A44 1.96810 -0.00187 0.00000 0.01472 0.01424 1.98234 A45 1.93138 0.01068 0.00000 0.02463 0.02417 1.95555 A46 3.13796 0.00079 0.00000 -0.00503 -0.00503 3.13292 A47 3.13250 0.00080 0.00000 -0.00191 -0.00191 3.13059 A48 3.14600 0.00158 0.00000 0.00216 0.00216 3.14815 A49 3.13636 -0.00151 0.00000 -0.00143 -0.00143 3.13493 D1 -0.01399 0.00014 0.00000 0.00692 0.00724 -0.00675 D2 3.03999 -0.00107 0.00000 -0.00890 -0.00845 3.03154 D3 -3.06170 0.00135 0.00000 0.01945 0.01972 -3.04197 D4 -0.00771 0.00014 0.00000 0.00363 0.00403 -0.00368 D5 1.86206 0.00886 0.00000 0.08124 0.08156 1.94362 D6 -0.35913 -0.00219 0.00000 0.03880 0.03883 -0.32030 D7 -2.46480 0.00350 0.00000 0.04806 0.04826 -2.41654 D8 -2.70108 0.00587 0.00000 0.05235 0.05256 -2.64852 D9 -1.37427 0.00757 0.00000 0.06842 0.06878 -1.30550 D10 2.68772 -0.00348 0.00000 0.02599 0.02604 2.71377 D11 0.58205 0.00221 0.00000 0.03525 0.03547 0.61752 D12 0.34577 0.00458 0.00000 0.03953 0.03977 0.38554 D13 1.42548 -0.00692 0.00000 -0.09279 -0.09354 1.33194 D14 -2.70716 0.00286 0.00000 -0.01762 -0.01683 -2.72400 D15 -0.61288 -0.00189 0.00000 -0.01933 -0.01947 -0.63235 D16 -0.33799 -0.00444 0.00000 -0.04440 -0.04405 -0.38204 D17 -1.80439 -0.00820 0.00000 -0.10896 -0.10963 -1.91402 D18 0.34615 0.00157 0.00000 -0.03379 -0.03292 0.31323 D19 2.44043 -0.00318 0.00000 -0.03550 -0.03556 2.40488 D20 2.71532 -0.00573 0.00000 -0.06057 -0.06014 2.65518 D21 1.58929 -0.00363 0.00000 -0.02209 -0.02185 1.56744 D22 -0.49082 0.00100 0.00000 -0.01685 -0.01641 -0.50723 D23 -0.48888 -0.01056 0.00000 -0.04215 -0.04170 -0.53059 D24 -2.56900 -0.00593 0.00000 -0.03690 -0.03626 -2.60526 D25 -1.61274 0.00361 0.00000 0.03225 0.03248 -1.58026 D26 0.47767 -0.00142 0.00000 0.01971 0.02015 0.49782 D27 0.46963 0.01057 0.00000 0.05041 0.05003 0.51966 D28 2.56004 0.00554 0.00000 0.03786 0.03769 2.59773 D29 -2.94977 -0.00176 0.00000 -0.01507 -0.01553 -2.96530 D30 0.18749 -0.00288 0.00000 -0.01950 -0.01975 0.16774 D31 2.04906 0.00087 0.00000 -0.01044 -0.01073 2.03833 D32 2.33575 0.00161 0.00000 -0.02707 -0.02729 2.30846 D33 -2.21394 -0.00735 0.00000 -0.04477 -0.04517 -2.25911 D34 -0.12160 0.00439 0.00000 0.01641 0.01639 -0.10521 D35 -1.09702 -0.00034 0.00000 -0.01512 -0.01528 -1.11230 D36 -0.81033 0.00039 0.00000 -0.03174 -0.03184 -0.84217 D37 0.92317 -0.00856 0.00000 -0.04945 -0.04973 0.87344 D38 3.01550 0.00318 0.00000 0.01173 0.01183 3.02734 D39 2.94462 0.00188 0.00000 0.01713 0.01743 2.96204 D40 -0.18423 0.00296 0.00000 0.01776 0.01801 -0.16622 D41 -2.00179 -0.00092 0.00000 -0.01411 -0.01402 -2.01581 D42 -2.26538 -0.00149 0.00000 -0.00974 -0.00950 -2.27488 D43 0.11208 -0.00445 0.00000 -0.01129 -0.01123 0.10085 D44 2.24077 0.00740 0.00000 0.03123 0.03128 2.27205 D45 1.15313 0.00038 0.00000 -0.01324 -0.01318 1.13995 D46 0.88954 -0.00019 0.00000 -0.00886 -0.00866 0.88088 D47 -3.01618 -0.00314 0.00000 -0.01041 -0.01040 -3.02657 D48 -0.88750 0.00870 0.00000 0.03211 0.03212 -0.85537 D49 0.01235 0.00021 0.00000 -0.00438 -0.00471 0.00764 D50 0.41229 0.00403 0.00000 0.01013 0.00982 0.42211 D51 -2.11784 0.00853 0.00000 0.02202 0.02167 -2.09618 D52 2.01381 0.00460 0.00000 -0.01368 -0.01418 1.99964 D53 -0.42208 -0.00411 0.00000 -0.00194 -0.00177 -0.42385 D54 -0.02214 -0.00029 0.00000 0.01257 0.01276 -0.00938 D55 -2.55228 0.00422 0.00000 0.02446 0.02461 -2.52767 D56 1.57938 0.00029 0.00000 -0.01123 -0.01124 1.56815 D57 2.13538 -0.00821 0.00000 -0.02906 -0.02913 2.10625 D58 2.53532 -0.00439 0.00000 -0.01455 -0.01460 2.52072 D59 0.00518 0.00011 0.00000 -0.00266 -0.00275 0.00243 D60 -2.14635 -0.00382 0.00000 -0.03835 -0.03859 -2.18494 D61 -2.02100 -0.00467 0.00000 0.01895 0.01931 -2.00169 D62 -1.62105 -0.00086 0.00000 0.03346 0.03384 -1.58722 D63 2.13199 0.00365 0.00000 0.04536 0.04569 2.17768 D64 -0.01954 -0.00028 0.00000 0.00966 0.00984 -0.00969 Item Value Threshold Converged? Maximum Force 0.055821 0.000450 NO RMS Force 0.012092 0.000300 NO Maximum Displacement 0.179596 0.001800 NO RMS Displacement 0.044257 0.001200 NO Predicted change in Energy=-1.826123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702695 -1.502784 0.107770 2 1 0 1.127855 -2.365262 0.584285 3 6 0 -0.678115 -1.474181 0.122911 4 1 0 -1.127322 -2.321977 0.603348 5 6 0 1.626232 -0.537478 -0.326584 6 1 0 1.746583 -0.409021 -1.390142 7 6 0 -1.576137 -0.468938 -0.288124 8 1 0 -1.721378 -0.363983 -1.352675 9 6 0 -2.855535 -0.627573 0.413966 10 7 0 -3.845704 -0.746095 0.970346 11 6 0 2.912424 -0.724611 0.349368 12 7 0 3.909950 -0.863419 0.888115 13 6 0 -1.136574 2.060320 1.593958 14 6 0 1.138911 2.090246 1.594824 15 8 0 -0.002190 2.181630 2.421660 16 8 0 2.252393 2.335151 1.977700 17 8 0 -2.258498 2.271616 1.971692 18 6 0 -0.684152 1.647692 0.213145 19 1 0 -1.086480 2.265740 -0.573008 20 6 0 0.700225 1.668939 0.216356 21 1 0 1.096646 2.288375 -0.569814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073171 0.000000 3 C 1.381189 2.066015 0.000000 4 H 2.065341 2.255673 1.073016 0.000000 5 C 1.404778 2.102108 2.527741 3.410465 0.000000 6 H 2.128324 2.847467 3.050092 3.986569 1.078027 7 C 2.533504 3.415950 1.409223 2.104735 3.203334 8 H 3.050557 3.984352 2.120918 2.830666 3.505633 9 C 3.677057 4.349249 2.354276 2.427672 4.543432 10 N 4.690900 5.244714 3.358850 3.163493 5.627400 11 C 2.355170 2.435489 3.674930 4.351508 1.464998 12 N 3.362174 3.176145 4.691365 5.251913 2.607124 13 C 4.276373 5.072755 3.855757 4.492874 4.250898 14 C 3.912988 4.568683 4.263010 5.058314 3.291538 15 O 4.407478 5.032612 4.371051 4.985445 4.195016 16 O 4.541800 5.029917 5.151614 5.916092 3.735478 17 O 5.146743 5.907023 4.466161 4.924735 5.316410 18 C 3.443828 4.418701 3.123183 4.013344 3.225547 19 H 4.226864 5.262014 3.825974 4.736310 3.908652 20 C 3.173582 4.073452 3.433331 4.406484 2.453681 21 H 3.871331 4.794711 4.217402 5.251446 2.885320 6 7 8 9 10 6 H 0.000000 7 C 3.501215 0.000000 8 H 3.468456 1.079528 0.000000 9 C 4.947936 1.467976 2.115848 0.000000 10 N 6.079408 2.609884 3.170993 1.141946 0.000000 11 C 2.117706 4.540809 4.949659 5.769137 6.786631 12 N 3.174443 5.624616 6.081318 6.786179 7.756977 13 C 4.828570 3.183173 3.860296 3.401761 3.950221 14 C 3.940257 4.179282 4.784584 4.973587 5.768985 15 O 4.929454 4.104358 4.866350 4.479290 5.044848 16 O 4.373635 5.258756 5.845304 6.108512 6.906202 17 O 5.876089 3.617046 4.276248 3.344886 3.553660 18 C 3.564979 2.350964 2.752175 3.151518 4.037200 19 H 3.980992 2.792739 2.815390 3.531988 4.366511 20 C 2.827299 3.163360 3.529702 4.237505 5.202534 21 H 2.893320 3.850441 3.948307 5.009023 6.000577 11 12 13 14 15 11 C 0.000000 12 N 1.142179 0.000000 13 C 5.069440 5.874850 0.000000 14 C 3.552454 4.111232 2.275681 0.000000 15 O 4.608211 5.189309 1.409480 1.412133 0.000000 16 O 3.528349 3.763713 3.421679 1.202670 2.303001 17 O 6.192555 7.003737 1.202515 3.423056 2.302497 18 C 4.310654 5.278924 1.510494 2.329903 2.372278 19 H 5.077815 6.073782 2.177257 3.111697 3.186032 20 C 3.261992 4.143239 2.329119 1.506691 2.370571 21 H 3.635936 4.469233 3.117882 2.174097 3.188692 16 17 18 19 20 16 O 0.000000 17 O 4.511342 0.000000 18 C 3.494217 2.441379 0.000000 19 H 4.202261 2.801636 1.077909 0.000000 20 C 2.440368 3.492630 1.384544 2.042445 0.000000 21 H 2.797815 4.209100 2.048107 2.183245 1.076529 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.779874 -2.107686 -0.239169 2 1 0 -1.226185 -2.660533 -1.043447 3 6 0 0.601052 -2.134339 -0.235522 4 1 0 1.028934 -2.709602 -1.033866 5 6 0 -1.676309 -1.386401 0.566781 6 1 0 -1.814867 -1.725145 1.580781 7 6 0 1.526486 -1.444784 0.573177 8 1 0 1.652387 -1.816469 1.578851 9 6 0 2.814072 -1.338919 -0.123866 10 7 0 3.811017 -1.247535 -0.673221 11 6 0 -2.953576 -1.207949 -0.128174 12 7 0 -3.943633 -1.057582 -0.677493 13 6 0 1.221614 1.665645 -0.030869 14 6 0 -1.050656 1.790142 -0.026814 15 8 0 0.110705 2.181037 -0.728642 16 8 0 -2.145762 2.223751 -0.270004 17 8 0 2.358508 1.971304 -0.275997 18 6 0 0.724414 0.716576 1.033862 19 1 0 1.132164 0.916412 2.011457 20 6 0 -0.657837 0.796217 1.035224 21 1 0 -1.048050 1.031403 2.010588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7995474 0.5131864 0.3441024 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 881.8070377801 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.435250018 A.U. after 17 cycles Convg = 0.5488D-08 -V/T = 2.0031 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 -0.038069558 -0.005732589 0.000092897 2 1 -0.000174300 0.003989531 0.009794599 3 6 0.037333164 -0.007612851 -0.000620851 4 1 0.000541368 0.003933736 0.009877984 5 6 0.019880587 0.004810682 0.010721968 6 1 -0.009790476 0.022802992 0.003592540 7 6 -0.019559674 0.007045108 0.011094422 8 1 0.009945735 0.022502233 0.003202496 9 6 0.005132662 0.014006483 -0.010241639 10 7 0.004901111 0.000103532 -0.002514120 11 6 -0.004996876 0.014275273 -0.009925818 12 7 -0.004965468 0.000212483 -0.002446812 13 6 -0.035818959 -0.012988502 0.016596391 14 6 0.036009975 -0.012171045 0.016856027 15 8 0.000082779 -0.002131082 -0.031879561 16 8 -0.031031812 -0.003410309 -0.005716172 17 8 0.031124868 -0.002488480 -0.005579178 18 6 -0.018099739 -0.006382365 -0.005249117 19 1 -0.018643112 -0.018067162 -0.001123614 20 6 0.017523101 -0.005214152 -0.004835805 21 1 0.018674626 -0.017483516 -0.001696637 ------------------------------------------------------------------- Cartesian Forces: Max 0.038069558 RMS 0.015319101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031245350 RMS 0.008257896 Search for a saddle point. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06283 -0.00343 0.00000 0.00052 0.00552 Eigenvalues --- 0.00693 0.00926 0.01022 0.01831 0.01945 Eigenvalues --- 0.02076 0.02149 0.02404 0.02676 0.03304 Eigenvalues --- 0.03628 0.03983 0.04900 0.04974 0.06365 Eigenvalues --- 0.08888 0.09424 0.09745 0.10506 0.10605 Eigenvalues --- 0.11037 0.11805 0.12446 0.12498 0.12954 Eigenvalues --- 0.14171 0.15150 0.15592 0.15971 0.18036 Eigenvalues --- 0.18590 0.21486 0.23138 0.23323 0.24448 Eigenvalues --- 0.25748 0.28256 0.29111 0.31142 0.32538 Eigenvalues --- 0.35429 0.35861 0.40086 0.40362 0.40998 Eigenvalues --- 0.47424 0.51162 0.55389 0.63186 0.65801 Eigenvalues --- 1.44166 1.44199 Eigenvectors required to have negative eigenvalues: R8 R13 R9 D5 D17 1 -0.45123 -0.41992 -0.23013 -0.22423 0.21846 R14 D9 D13 A20 A12 1 -0.19885 -0.19184 0.18600 0.14158 0.14148 RFO step: Lambda0=3.820118273D-03 Lambda=-5.55132254D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.04824068 RMS(Int)= 0.00068823 Iteration 2 RMS(Cart)= 0.00092989 RMS(Int)= 0.00030086 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00030086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02800 0.00107 0.00000 0.00116 0.00116 2.02916 R2 2.61007 -0.02056 0.00000 -0.00509 -0.00498 2.60509 R3 2.65465 0.01620 0.00000 -0.00593 -0.00586 2.64879 R4 2.02771 0.00109 0.00000 0.00075 0.00075 2.02845 R5 2.66304 0.01603 0.00000 0.00235 0.00242 2.66547 R6 2.03718 0.00669 0.00000 0.00163 0.00206 2.03923 R7 2.76844 -0.01631 0.00000 -0.01948 -0.01948 2.74897 R8 4.63678 -0.01622 0.00000 0.06788 0.06780 4.70459 R9 5.45246 -0.01501 0.00000 0.03078 0.03090 5.48337 R10 5.34282 -0.01641 0.00000 -0.00841 -0.00884 5.33398 R11 2.04001 0.00659 0.00000 0.00369 0.00343 2.04344 R12 2.77407 -0.01637 0.00000 -0.01254 -0.01254 2.76153 R13 4.44268 -0.01644 0.00000 -0.13237 -0.13234 4.31033 R14 5.27751 -0.01543 0.00000 -0.15455 -0.15451 5.12300 R15 5.20086 -0.01650 0.00000 -0.15817 -0.15801 5.04285 R16 2.15797 -0.00549 0.00000 -0.00134 -0.00134 2.15663 R17 2.15841 -0.00552 0.00000 -0.00094 -0.00094 2.15747 R18 2.66353 -0.01008 0.00000 -0.01195 -0.01210 2.65143 R19 2.27242 -0.03123 0.00000 -0.00458 -0.00458 2.26784 R20 2.85442 -0.00739 0.00000 -0.00198 -0.00200 2.85242 R21 2.66855 -0.01009 0.00000 -0.00648 -0.00653 2.66201 R22 2.27272 -0.03125 0.00000 -0.00424 -0.00424 2.26847 R23 2.84723 -0.00734 0.00000 -0.00965 -0.00955 2.83768 R24 2.03695 0.00706 0.00000 0.00338 0.00341 2.04036 R25 2.61641 0.02447 0.00000 0.00050 0.00053 2.61694 R26 2.03434 0.00722 0.00000 0.00075 0.00075 2.03510 A1 1.99088 -0.00241 0.00000 0.00166 0.00171 1.99259 A2 2.01428 -0.00242 0.00000 -0.00048 -0.00036 2.01392 A3 2.27366 0.00475 0.00000 -0.00188 -0.00207 2.27159 A4 1.99004 -0.00234 0.00000 0.00080 0.00091 1.99096 A5 2.27660 0.00457 0.00000 0.00093 0.00074 2.27734 A6 2.01244 -0.00231 0.00000 -0.00231 -0.00226 2.01018 A7 2.04916 0.00379 0.00000 0.02745 0.02646 2.07562 A8 1.92490 0.01055 0.00000 0.02794 0.02730 1.95220 A9 1.87694 -0.00647 0.00000 -0.03533 -0.03516 1.84178 A10 2.18756 -0.00215 0.00000 -0.02516 -0.02550 2.16206 A11 1.95241 -0.00207 0.00000 0.01252 0.01088 1.96329 A12 1.39044 -0.00368 0.00000 -0.03289 -0.03238 1.35805 A13 1.92208 -0.00594 0.00000 -0.00387 -0.00362 1.91846 A14 1.90196 -0.01109 0.00000 -0.02290 -0.02253 1.87943 A15 2.02942 0.00401 0.00000 0.00881 0.00877 2.03819 A16 1.91644 0.01069 0.00000 0.01986 0.01993 1.93637 A17 1.91586 -0.00653 0.00000 0.00462 0.00451 1.92038 A18 2.23512 -0.00198 0.00000 0.02578 0.02584 2.26096 A19 1.94430 -0.00187 0.00000 0.00449 0.00383 1.94813 A20 1.39773 -0.00388 0.00000 -0.02779 -0.02767 1.37005 A21 1.90285 -0.00590 0.00000 -0.02199 -0.02202 1.88083 A22 1.88327 -0.01120 0.00000 -0.04292 -0.04315 1.84012 A23 2.15472 -0.00035 0.00000 0.00095 0.00096 2.15568 A24 1.89576 -0.01106 0.00000 -0.01132 -0.01136 1.88441 A25 2.23267 0.01141 0.00000 0.01038 0.01040 2.24307 A26 2.15144 -0.00036 0.00000 -0.00256 -0.00263 2.14881 A27 1.89496 -0.01105 0.00000 -0.01197 -0.01183 1.88313 A28 2.23670 0.01140 0.00000 0.01450 0.01442 2.25112 A29 1.87648 0.02297 0.00000 0.01956 0.01951 1.89598 A30 1.90415 -0.00647 0.00000 -0.03411 -0.03413 1.87002 A31 1.97543 0.00085 0.00000 0.01842 0.01833 1.99375 A32 2.22293 -0.00316 0.00000 -0.01411 -0.01375 2.20918 A33 1.43386 -0.00361 0.00000 -0.02647 -0.02645 1.40741 A34 1.97074 0.00064 0.00000 0.00803 0.00761 1.97835 A35 1.98045 -0.00090 0.00000 0.01133 0.01101 1.99146 A36 1.86834 -0.00001 0.00000 0.00115 0.00126 1.86959 A37 1.94561 0.00869 0.00000 0.02255 0.02218 1.96778 A38 1.92198 -0.00652 0.00000 -0.02010 -0.01988 1.90209 A39 1.94232 0.00083 0.00000 -0.01555 -0.01588 1.92644 A40 2.23650 -0.00339 0.00000 -0.00664 -0.00717 2.22933 A41 1.93633 0.00070 0.00000 -0.02435 -0.02431 1.91202 A42 1.44210 -0.00332 0.00000 -0.01479 -0.01408 1.42803 A43 1.87291 -0.00006 0.00000 0.00579 0.00547 1.87838 A44 1.98234 -0.00089 0.00000 0.01404 0.01321 1.99554 A45 1.95555 0.00867 0.00000 0.03279 0.03254 1.98809 A46 3.13292 0.00066 0.00000 0.00220 0.00220 3.13512 A47 3.13059 0.00064 0.00000 -0.00080 -0.00080 3.12979 A48 3.14815 0.00089 0.00000 -0.00032 -0.00032 3.14784 A49 3.13493 -0.00088 0.00000 0.00001 0.00001 3.13494 D1 -0.00675 0.00005 0.00000 -0.00729 -0.00761 -0.01436 D2 3.03154 -0.00118 0.00000 -0.01468 -0.01505 3.01650 D3 -3.04197 0.00125 0.00000 0.00117 0.00083 -3.04114 D4 -0.00368 0.00002 0.00000 -0.00623 -0.00660 -0.01028 D5 1.94362 0.00948 0.00000 0.08894 0.08941 2.03303 D6 -0.32030 -0.00132 0.00000 0.01837 0.01767 -0.30263 D7 -2.41654 0.00372 0.00000 0.02844 0.02827 -2.38827 D8 -2.64852 0.00609 0.00000 0.04996 0.04969 -2.59883 D9 -1.30550 0.00829 0.00000 0.08049 0.08098 -1.22452 D10 2.71377 -0.00252 0.00000 0.00993 0.00924 2.72301 D11 0.61752 0.00252 0.00000 0.01999 0.01984 0.63736 D12 0.38554 0.00489 0.00000 0.04151 0.04126 0.42680 D13 1.33194 -0.00807 0.00000 -0.05401 -0.05422 1.27772 D14 -2.72400 0.00231 0.00000 -0.02250 -0.02253 -2.74653 D15 -0.63235 -0.00238 0.00000 -0.03437 -0.03445 -0.66679 D16 -0.38204 -0.00484 0.00000 -0.03820 -0.03842 -0.42046 D17 -1.91402 -0.00931 0.00000 -0.06133 -0.06156 -1.97558 D18 0.31323 0.00107 0.00000 -0.02982 -0.02988 0.28335 D19 2.40488 -0.00362 0.00000 -0.04169 -0.04179 2.36308 D20 2.65518 -0.00608 0.00000 -0.04552 -0.04577 2.60942 D21 1.56744 -0.00371 0.00000 -0.03922 -0.03937 1.52808 D22 -0.50723 0.00005 0.00000 -0.02359 -0.02400 -0.53122 D23 -0.53059 -0.00912 0.00000 -0.04937 -0.04916 -0.57974 D24 -2.60526 -0.00536 0.00000 -0.03374 -0.03379 -2.63904 D25 -1.58026 0.00369 0.00000 0.02912 0.02896 -1.55130 D26 0.49782 -0.00019 0.00000 0.01897 0.01856 0.51638 D27 0.51966 0.00916 0.00000 0.04268 0.04241 0.56207 D28 2.59773 0.00528 0.00000 0.03253 0.03201 2.62974 D29 -2.96530 -0.00232 0.00000 -0.01538 -0.01550 -2.98081 D30 0.16774 -0.00303 0.00000 -0.01443 -0.01456 0.15318 D31 2.03833 0.00068 0.00000 0.01011 0.01016 2.04849 D32 2.30846 0.00045 0.00000 0.00494 0.00481 2.31327 D33 -2.25911 -0.00699 0.00000 -0.02972 -0.02973 -2.28883 D34 -0.10521 0.00346 0.00000 0.00718 0.00714 -0.09807 D35 -1.11230 -0.00015 0.00000 0.01105 0.01109 -1.10121 D36 -0.84217 -0.00039 0.00000 0.00587 0.00574 -0.83643 D37 0.87344 -0.00783 0.00000 -0.02878 -0.02879 0.84465 D38 3.02734 0.00262 0.00000 0.00811 0.00807 3.03541 D39 2.96204 0.00237 0.00000 0.01466 0.01492 2.97696 D40 -0.16622 0.00307 0.00000 0.01707 0.01720 -0.14902 D41 -2.01581 -0.00068 0.00000 0.01243 0.01262 -2.00318 D42 -2.27488 -0.00040 0.00000 0.02897 0.02910 -2.24578 D43 0.10085 -0.00352 0.00000 -0.01470 -0.01469 0.08616 D44 2.27205 0.00695 0.00000 0.04120 0.04146 2.31351 D45 1.13995 0.00019 0.00000 0.01517 0.01527 1.15523 D46 0.88088 0.00047 0.00000 0.03171 0.03175 0.91263 D47 -3.02657 -0.00266 0.00000 -0.01195 -0.01204 -3.03861 D48 -0.85537 0.00782 0.00000 0.04394 0.04411 -0.81126 D49 0.00764 0.00008 0.00000 0.00471 0.00506 0.01270 D50 0.42211 0.00317 0.00000 0.00517 0.00525 0.42736 D51 -2.09618 0.00761 0.00000 0.03486 0.03508 -2.06110 D52 1.99964 0.00298 0.00000 -0.00905 -0.00921 1.99042 D53 -0.42385 -0.00322 0.00000 -0.01413 -0.01412 -0.43797 D54 -0.00938 -0.00013 0.00000 -0.01368 -0.01394 -0.02332 D55 -2.52767 0.00432 0.00000 0.01602 0.01589 -2.51177 D56 1.56815 -0.00031 0.00000 -0.02790 -0.02840 1.53975 D57 2.10625 -0.00747 0.00000 -0.02583 -0.02562 2.08062 D58 2.52072 -0.00438 0.00000 -0.02538 -0.02544 2.49528 D59 0.00243 0.00006 0.00000 0.00431 0.00439 0.00682 D60 -2.18494 -0.00456 0.00000 -0.03960 -0.03990 -2.22484 D61 -2.00169 -0.00300 0.00000 0.00368 0.00404 -1.99765 D62 -1.58722 0.00009 0.00000 0.00413 0.00422 -1.58300 D63 2.17768 0.00453 0.00000 0.03383 0.03405 2.21173 D64 -0.00969 -0.00009 0.00000 -0.01009 -0.01024 -0.01993 Item Value Threshold Converged? Maximum Force 0.031245 0.000450 NO RMS Force 0.008258 0.000300 NO Maximum Displacement 0.215717 0.001800 NO RMS Displacement 0.048174 0.001200 NO Predicted change in Energy=-1.772187D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710592 -1.496577 0.140471 2 1 0 1.126935 -2.341922 0.655313 3 6 0 -0.666806 -1.444614 0.162568 4 1 0 -1.127662 -2.264604 0.679712 5 6 0 1.642666 -0.565001 -0.337132 6 1 0 1.723193 -0.405918 -1.401416 7 6 0 -1.552373 -0.438397 -0.276548 8 1 0 -1.669511 -0.325028 -1.345532 9 6 0 -2.844048 -0.548534 0.397958 10 7 0 -3.848325 -0.631943 0.933585 11 6 0 2.940152 -0.720846 0.301906 12 7 0 3.953124 -0.835635 0.815860 13 6 0 -1.161587 1.989439 1.584564 14 6 0 1.121185 2.058462 1.594272 15 8 0 -0.029987 2.119028 2.403902 16 8 0 2.223181 2.304902 2.001569 17 8 0 -2.283906 2.162851 1.972563 18 6 0 -0.692780 1.620362 0.198058 19 1 0 -1.125711 2.220602 -0.588113 20 6 0 0.691121 1.669764 0.209039 21 1 0 1.112378 2.277996 -0.573501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073784 0.000000 3 C 1.378555 2.065300 0.000000 4 H 2.063934 2.256054 1.073410 0.000000 5 C 1.401678 2.099613 2.521325 3.405487 0.000000 6 H 2.142968 2.886827 3.039249 3.989133 1.079116 7 C 2.532718 3.416205 1.410505 2.104719 3.198120 8 H 3.040662 3.986396 2.129145 2.856076 3.470587 9 C 3.687892 4.364765 2.366167 2.443411 4.546562 10 N 4.707478 5.268270 3.372975 3.183086 5.636504 11 C 2.366169 2.457751 3.681495 4.367269 1.454692 12 N 3.377426 3.206559 4.705465 5.279667 2.596315 13 C 4.212216 4.986133 3.749613 4.349343 4.252282 14 C 3.862697 4.499451 4.185479 4.958088 3.299215 15 O 4.329455 4.929108 4.257777 4.836729 4.185098 16 O 4.494758 4.960557 5.078663 5.818577 3.747380 17 O 5.070995 5.801893 4.347976 4.755073 5.309786 18 C 3.418783 4.384078 3.065292 3.938791 3.242922 19 H 4.209544 5.238048 3.769340 4.660950 3.935287 20 C 3.167143 4.059892 3.397864 4.359903 2.489561 21 H 3.862459 4.780568 4.191076 5.217618 2.901673 6 7 8 9 10 6 H 0.000000 7 C 3.463483 0.000000 8 H 3.394129 1.081342 0.000000 9 C 4.910985 1.461339 2.114060 0.000000 10 N 6.045257 2.602553 3.167933 1.141239 0.000000 11 C 2.116949 4.538410 4.911183 5.787563 6.818382 12 N 3.173887 5.626869 6.045359 6.816056 7.804996 13 C 4.793304 3.083965 3.768316 3.268029 3.809722 14 C 3.925522 4.108794 4.702282 4.893942 5.689536 15 O 4.891773 4.005358 4.766519 4.365620 4.930454 16 O 4.379364 5.193295 5.768246 6.032451 6.828530 17 O 5.834308 3.515698 4.192466 3.185082 3.367158 18 C 3.535683 2.280930 2.668561 3.061376 3.946055 19 H 3.959334 2.710976 2.711020 3.404868 4.226725 20 C 2.822622 3.116633 3.459548 4.177793 5.140953 21 H 2.874358 3.816788 3.887245 4.958459 5.945387 11 12 13 14 15 11 C 0.000000 12 N 1.141682 0.000000 13 C 5.080857 5.893404 0.000000 14 C 3.564183 4.123300 2.283836 0.000000 15 O 4.615734 5.207407 1.403077 1.408676 0.000000 16 O 3.543734 3.776451 3.424917 1.200424 2.296342 17 O 6.196578 7.016368 1.200090 3.427630 2.295239 18 C 4.323220 5.291316 1.509436 2.330625 2.356631 19 H 5.096616 6.091493 2.185234 3.136501 3.187959 20 C 3.283562 4.157634 2.329547 1.501636 2.353564 21 H 3.619412 4.437889 3.148241 2.178878 3.192992 16 17 18 19 20 16 O 0.000000 17 O 4.509418 0.000000 18 C 3.496294 2.444349 0.000000 19 H 4.234222 2.811016 1.079714 0.000000 20 C 2.442083 3.493413 1.384826 2.059066 0.000000 21 H 2.804565 4.246227 2.070357 2.238873 1.076927 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.846488 -2.052251 -0.298521 2 1 0 -1.296366 -2.549483 -1.137200 3 6 0 0.531407 -2.094099 -0.290242 4 1 0 0.958153 -2.630116 -1.116549 5 6 0 -1.734935 -1.365451 0.540328 6 1 0 -1.842500 -1.689666 1.563952 7 6 0 1.461958 -1.452963 0.553881 8 1 0 1.548551 -1.834179 1.562085 9 6 0 2.767032 -1.344146 -0.094543 10 7 0 3.782256 -1.252587 -0.607733 11 6 0 -3.016513 -1.128848 -0.105973 12 7 0 -4.016113 -0.931306 -0.620963 13 6 0 1.288044 1.569435 -0.034083 14 6 0 -0.984289 1.797946 -0.020271 15 8 0 0.195967 2.129211 -0.714263 16 8 0 -2.053948 2.277244 -0.279346 17 8 0 2.431826 1.816553 -0.300374 18 6 0 0.749109 0.658077 1.041729 19 1 0 1.190828 0.814797 2.014408 20 6 0 -0.627816 0.805621 1.048902 21 1 0 -1.037488 1.031912 2.018815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8345436 0.5102972 0.3484108 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 886.6918850797 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.452603283 A.U. after 16 cycles Convg = 0.4340D-08 -V/T = 2.0030 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 -0.029058791 -0.004308201 0.000245026 2 1 -0.000151887 0.004551697 0.009063348 3 6 0.027348941 -0.007319194 -0.000245373 4 1 0.000741434 0.004413549 0.009321608 5 6 0.013930104 0.005714418 0.005859604 6 1 -0.010040160 0.020377998 0.005842452 7 6 -0.013902801 0.008823309 0.006317997 8 1 0.009972765 0.019715370 0.004820337 9 6 0.004727890 0.010415541 -0.009234294 10 7 0.003623902 -0.000190981 -0.001909260 11 6 -0.004189266 0.011376697 -0.008306220 12 7 -0.003540977 0.000040028 -0.001712846 13 6 -0.028092478 -0.012347425 0.013525182 14 6 0.028839952 -0.011511325 0.014350439 15 8 0.000269519 -0.001195595 -0.022865454 16 8 -0.026364582 -0.003098900 -0.005906721 17 8 0.026681472 -0.001195922 -0.005337180 18 6 -0.017743541 -0.005623701 -0.007114319 19 1 -0.014892574 -0.017861815 0.000389760 20 6 0.016613051 -0.003842315 -0.006246463 21 1 0.015228028 -0.016933233 -0.000857623 ------------------------------------------------------------------- Cartesian Forces: Max 0.029058791 RMS 0.012636669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026851151 RMS 0.006812949 Search for a saddle point. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06031 -0.00225 0.00039 0.00255 0.00564 Eigenvalues --- 0.00705 0.00930 0.01035 0.01934 0.01994 Eigenvalues --- 0.02078 0.02150 0.02402 0.02679 0.03293 Eigenvalues --- 0.03633 0.03982 0.04911 0.05006 0.06350 Eigenvalues --- 0.08854 0.09406 0.09728 0.10459 0.10565 Eigenvalues --- 0.11028 0.11801 0.12437 0.12495 0.12946 Eigenvalues --- 0.14154 0.15114 0.15571 0.15960 0.18001 Eigenvalues --- 0.18581 0.21471 0.23132 0.23324 0.24397 Eigenvalues --- 0.25746 0.28236 0.29103 0.31087 0.32498 Eigenvalues --- 0.35355 0.35793 0.40062 0.40361 0.40959 Eigenvalues --- 0.47390 0.51106 0.55351 0.63184 0.66007 Eigenvalues --- 1.44166 1.44200 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.46988 -0.43725 -0.24662 -0.22255 0.20740 D5 D13 D9 R15 R10 1 -0.20564 0.17644 -0.17572 -0.15826 -0.13667 RFO step: Lambda0=4.527695731D-03 Lambda=-4.67922851D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.05542715 RMS(Int)= 0.00093911 Iteration 2 RMS(Cart)= 0.00134195 RMS(Int)= 0.00037191 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00037191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02916 0.00070 0.00000 0.00015 0.00015 2.02931 R2 2.60509 -0.01610 0.00000 0.00097 0.00109 2.60618 R3 2.64879 0.01229 0.00000 -0.00372 -0.00363 2.64516 R4 2.02845 0.00080 0.00000 0.00066 0.00066 2.02911 R5 2.66547 0.01185 0.00000 -0.01224 -0.01218 2.65329 R6 2.03923 0.00450 0.00000 0.00254 0.00253 2.04176 R7 2.74897 -0.01252 0.00000 -0.00894 -0.00894 2.74003 R8 4.70459 -0.01494 0.00000 -0.12884 -0.12881 4.57578 R9 5.48337 -0.01411 0.00000 -0.15204 -0.15195 5.33142 R10 5.33398 -0.01552 0.00000 -0.16041 -0.16036 5.17362 R11 2.04344 0.00446 0.00000 -0.00055 0.00002 2.04346 R12 2.76153 -0.01330 0.00000 -0.01690 -0.01690 2.74463 R13 4.31033 -0.01451 0.00000 0.07083 0.07073 4.38107 R14 5.12300 -0.01446 0.00000 0.02975 0.02991 5.15292 R15 5.04285 -0.01520 0.00000 -0.01144 -0.01203 5.03082 R16 2.15663 -0.00407 0.00000 -0.00065 -0.00065 2.15598 R17 2.15747 -0.00392 0.00000 -0.00101 -0.00101 2.15645 R18 2.65143 -0.00740 0.00000 -0.00340 -0.00352 2.64792 R19 2.26784 -0.02685 0.00000 -0.00710 -0.00710 2.26074 R20 2.85242 -0.00562 0.00000 -0.00872 -0.00860 2.84382 R21 2.66201 -0.00765 0.00000 -0.00953 -0.00975 2.65226 R22 2.26847 -0.02684 0.00000 -0.00743 -0.00743 2.26104 R23 2.83768 -0.00573 0.00000 -0.00146 -0.00146 2.83622 R24 2.04036 0.00476 0.00000 -0.00206 -0.00208 2.03829 R25 2.61694 0.01856 0.00000 -0.00590 -0.00583 2.61111 R26 2.03510 0.00533 0.00000 0.00200 0.00213 2.03722 A1 1.99259 -0.00165 0.00000 0.00197 0.00221 1.99480 A2 2.01392 -0.00183 0.00000 0.00220 0.00231 2.01623 A3 2.27159 0.00341 0.00000 -0.00494 -0.00535 2.26624 A4 1.99096 -0.00145 0.00000 0.00322 0.00334 1.99430 A5 2.27734 0.00298 0.00000 -0.00887 -0.00932 2.26802 A6 2.01018 -0.00161 0.00000 0.00466 0.00492 2.01511 A7 2.07562 0.00229 0.00000 0.00800 0.00807 2.08369 A8 1.95220 0.00816 0.00000 0.01842 0.01851 1.97071 A9 1.84178 -0.00493 0.00000 0.00483 0.00461 1.84640 A10 2.16206 -0.00148 0.00000 0.02637 0.02613 2.18819 A11 1.96329 -0.00156 0.00000 0.00509 0.00427 1.96756 A12 1.35805 -0.00266 0.00000 -0.02471 -0.02441 1.33364 A13 1.91846 -0.00492 0.00000 -0.02366 -0.02363 1.89483 A14 1.87943 -0.00914 0.00000 -0.04798 -0.04813 1.83129 A15 2.03819 0.00300 0.00000 0.03024 0.02930 2.06750 A16 1.93637 0.00787 0.00000 0.02558 0.02495 1.96131 A17 1.92038 -0.00512 0.00000 -0.03483 -0.03467 1.88571 A18 2.26096 -0.00124 0.00000 -0.02330 -0.02389 2.23708 A19 1.94813 -0.00144 0.00000 0.01321 0.01148 1.95961 A20 1.37005 -0.00306 0.00000 -0.03229 -0.03172 1.33833 A21 1.88083 -0.00409 0.00000 -0.00271 -0.00240 1.87843 A22 1.84012 -0.00868 0.00000 -0.02487 -0.02439 1.81573 A23 2.15568 -0.00083 0.00000 -0.00322 -0.00331 2.15237 A24 1.88441 -0.00771 0.00000 -0.00914 -0.00896 1.87544 A25 2.24307 0.00854 0.00000 0.01237 0.01228 2.25535 A26 2.14881 -0.00058 0.00000 0.00104 0.00104 2.14985 A27 1.88313 -0.00780 0.00000 -0.00866 -0.00867 1.87445 A28 2.25112 0.00837 0.00000 0.00766 0.00766 2.25879 A29 1.89598 0.01667 0.00000 0.01381 0.01370 1.90968 A30 1.87002 -0.00511 0.00000 -0.02361 -0.02324 1.84678 A31 1.99375 0.00061 0.00000 -0.01613 -0.01671 1.97704 A32 2.20918 -0.00197 0.00000 -0.00628 -0.00698 2.20220 A33 1.40741 -0.00288 0.00000 -0.01331 -0.01243 1.39498 A34 1.97835 0.00002 0.00000 -0.02899 -0.02915 1.94920 A35 1.99146 -0.00041 0.00000 0.01798 0.01694 2.00840 A36 1.86959 -0.00046 0.00000 0.00544 0.00510 1.87469 A37 1.96778 0.00699 0.00000 0.03271 0.03250 2.00028 A38 1.90209 -0.00567 0.00000 -0.03648 -0.03639 1.86570 A39 1.92644 0.00063 0.00000 0.01511 0.01498 1.94142 A40 2.22933 -0.00291 0.00000 -0.01410 -0.01384 2.21549 A41 1.91202 0.00016 0.00000 -0.00039 -0.00095 1.91107 A42 1.42803 -0.00232 0.00000 -0.02135 -0.02109 1.40694 A43 1.87838 -0.00012 0.00000 0.00187 0.00197 1.88035 A44 1.99554 -0.00037 0.00000 0.01446 0.01410 2.00964 A45 1.98809 0.00669 0.00000 0.02093 0.02043 2.00853 A46 3.13512 0.00088 0.00000 -0.00130 -0.00130 3.13382 A47 3.12979 0.00057 0.00000 0.00004 0.00004 3.12982 A48 3.14784 0.00059 0.00000 -0.00002 -0.00002 3.14782 A49 3.13494 -0.00054 0.00000 0.00061 0.00061 3.13555 D1 -0.01436 0.00001 0.00000 0.00634 0.00690 -0.00746 D2 3.01650 -0.00109 0.00000 -0.00493 -0.00434 3.01216 D3 -3.04114 0.00096 0.00000 0.01487 0.01558 -3.02556 D4 -0.01028 -0.00014 0.00000 0.00360 0.00433 -0.00595 D5 2.03303 0.00862 0.00000 0.07887 0.07925 2.11229 D6 -0.30263 -0.00079 0.00000 0.04095 0.04099 -0.26164 D7 -2.38827 0.00374 0.00000 0.05649 0.05659 -2.33168 D8 -2.59883 0.00577 0.00000 0.06732 0.06795 -2.53089 D9 -1.22452 0.00767 0.00000 0.07023 0.07048 -1.15403 D10 2.72301 -0.00174 0.00000 0.03231 0.03221 2.75522 D11 0.63736 0.00280 0.00000 0.04785 0.04782 0.68518 D12 0.42680 0.00482 0.00000 0.05868 0.05917 0.48598 D13 1.27772 -0.00727 0.00000 -0.09313 -0.09355 1.18418 D14 -2.74653 0.00101 0.00000 -0.02176 -0.02098 -2.76751 D15 -0.66679 -0.00239 0.00000 -0.03134 -0.03098 -0.69778 D16 -0.42046 -0.00481 0.00000 -0.05960 -0.05910 -0.47956 D17 -1.97558 -0.00837 0.00000 -0.10458 -0.10499 -2.08058 D18 0.28335 -0.00009 0.00000 -0.03321 -0.03243 0.25092 D19 2.36308 -0.00348 0.00000 -0.04279 -0.04243 2.32065 D20 2.60942 -0.00591 0.00000 -0.07105 -0.07055 2.53887 D21 1.52808 -0.00376 0.00000 -0.04517 -0.04490 1.48318 D22 -0.53122 -0.00056 0.00000 -0.03430 -0.03395 -0.56517 D23 -0.57974 -0.00793 0.00000 -0.05722 -0.05684 -0.63658 D24 -2.63904 -0.00474 0.00000 -0.04635 -0.04588 -2.68493 D25 -1.55130 0.00419 0.00000 0.05063 0.05072 -1.50058 D26 0.51638 0.00052 0.00000 0.03177 0.03227 0.54865 D27 0.56207 0.00822 0.00000 0.05944 0.05919 0.62126 D28 2.62974 0.00454 0.00000 0.04059 0.04074 2.67049 D29 -2.98081 -0.00228 0.00000 -0.02056 -0.02087 -3.00167 D30 0.15318 -0.00263 0.00000 -0.01899 -0.01918 0.13399 D31 2.04849 0.00012 0.00000 -0.01582 -0.01605 2.03244 D32 2.31327 -0.00062 0.00000 -0.03848 -0.03873 2.27454 D33 -2.28883 -0.00589 0.00000 -0.04552 -0.04594 -2.33477 D34 -0.09807 0.00255 0.00000 0.01370 0.01376 -0.08432 D35 -1.10121 -0.00031 0.00000 -0.01424 -0.01433 -1.11554 D36 -0.83643 -0.00105 0.00000 -0.03690 -0.03702 -0.87345 D37 0.84465 -0.00632 0.00000 -0.04395 -0.04422 0.80043 D38 3.03541 0.00212 0.00000 0.01527 0.01547 3.05088 D39 2.97696 0.00231 0.00000 0.02015 0.02031 2.99727 D40 -0.14902 0.00281 0.00000 0.01785 0.01802 -0.13100 D41 -2.00318 -0.00041 0.00000 -0.00887 -0.00900 -2.01218 D42 -2.24578 0.00039 0.00000 0.00450 0.00472 -2.24105 D43 0.08616 -0.00292 0.00000 -0.01020 -0.01019 0.07597 D44 2.31351 0.00561 0.00000 0.02997 0.03002 2.34353 D45 1.15523 0.00025 0.00000 -0.01126 -0.01139 1.14384 D46 0.91263 0.00106 0.00000 0.00211 0.00233 0.91497 D47 -3.03861 -0.00225 0.00000 -0.01259 -0.01258 -3.05120 D48 -0.81126 0.00627 0.00000 0.02759 0.02763 -0.78363 D49 0.01270 0.00002 0.00000 -0.00089 -0.00124 0.01147 D50 0.42736 0.00241 0.00000 0.01454 0.01425 0.44161 D51 -2.06110 0.00658 0.00000 0.03350 0.03314 -2.02796 D52 1.99042 0.00217 0.00000 -0.00281 -0.00339 1.98704 D53 -0.43797 -0.00270 0.00000 -0.00002 0.00002 -0.43795 D54 -0.02332 -0.00031 0.00000 0.01541 0.01551 -0.00781 D55 -2.51177 0.00386 0.00000 0.03436 0.03440 -2.47737 D56 1.53975 -0.00055 0.00000 -0.00194 -0.00213 1.53762 D57 2.08062 -0.00630 0.00000 -0.03624 -0.03631 2.04431 D58 2.49528 -0.00390 0.00000 -0.02081 -0.02083 2.47445 D59 0.00682 0.00027 0.00000 -0.00186 -0.00193 0.00489 D60 -2.22484 -0.00415 0.00000 -0.03816 -0.03846 -2.26330 D61 -1.99765 -0.00234 0.00000 0.01353 0.01386 -1.98379 D62 -1.58300 0.00005 0.00000 0.02896 0.02934 -1.55365 D63 2.21173 0.00422 0.00000 0.04792 0.04824 2.25997 D64 -0.01993 -0.00019 0.00000 0.01162 0.01171 -0.00822 Item Value Threshold Converged? Maximum Force 0.026851 0.000450 NO RMS Force 0.006813 0.000300 NO Maximum Displacement 0.233526 0.001800 NO RMS Displacement 0.055312 0.001200 NO Predicted change in Energy=-1.690466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701160 -1.464471 0.191054 2 1 0 1.132382 -2.272350 0.751913 3 6 0 -0.677588 -1.435724 0.206148 4 1 0 -1.129345 -2.229495 0.770770 5 6 0 1.611947 -0.536433 -0.327148 6 1 0 1.650847 -0.370711 -1.394107 7 6 0 -1.564556 -0.465692 -0.287527 8 1 0 -1.629384 -0.323679 -1.357550 9 6 0 -2.873113 -0.543682 0.337816 10 7 0 -3.896475 -0.601442 0.838850 11 6 0 2.928170 -0.642282 0.271798 12 7 0 3.959020 -0.718178 0.755331 13 6 0 -1.143088 1.955406 1.583699 14 6 0 1.146047 1.981332 1.589125 15 8 0 -0.002781 2.051388 2.392337 16 8 0 2.249604 2.181325 2.005970 17 8 0 -2.254614 2.125354 1.992162 18 6 0 -0.681661 1.624073 0.190149 19 1 0 -1.136185 2.209847 -0.593231 20 6 0 0.699911 1.644731 0.196197 21 1 0 1.151529 2.235072 -0.584659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073865 0.000000 3 C 1.379131 2.067317 0.000000 4 H 2.066901 2.262212 1.073757 0.000000 5 C 1.399757 2.099468 2.516963 3.403904 0.000000 6 H 2.147312 2.913836 3.019384 3.983872 1.080453 7 C 2.521918 3.408508 1.404062 2.102475 3.177538 8 H 3.021757 3.984283 2.141894 2.900331 3.407817 9 C 3.693889 4.382210 2.373479 2.463765 4.534092 10 N 4.722574 5.299896 3.384903 3.211262 5.630852 11 C 2.375308 2.472345 3.692608 4.385390 1.449960 12 N 3.389545 3.225732 4.723834 5.308086 2.591051 13 C 4.127501 4.872736 3.689729 4.263149 4.177418 14 C 3.745141 4.335311 4.112729 4.855736 3.198172 15 O 4.207427 4.761754 4.170700 4.714295 4.086535 16 O 4.356997 4.759839 4.989074 5.691954 3.638166 17 O 4.986726 5.687685 4.284639 4.660766 5.235896 18 C 3.383976 4.334564 3.059841 3.922693 3.193121 19 H 4.182290 5.200568 3.760254 4.644169 3.894238 20 C 3.109206 3.979872 3.374434 4.322723 2.421400 21 H 3.806728 4.701452 4.176816 5.193451 2.821265 6 7 8 9 10 6 H 0.000000 7 C 3.401817 0.000000 8 H 3.280772 1.081351 0.000000 9 C 4.847235 1.452397 2.114126 0.000000 10 N 5.984323 2.593260 3.168758 1.140895 0.000000 11 C 2.116730 4.530852 4.850524 5.802497 6.848284 12 N 3.173087 5.626828 5.987500 6.847102 7.856806 13 C 4.699385 3.088825 3.752553 3.284912 3.830588 14 C 3.832310 4.105742 4.658217 4.908677 5.714950 15 O 4.789385 3.994560 4.727413 4.381124 4.961016 16 O 4.293241 5.178286 5.712693 6.037436 6.846915 17 O 5.740190 3.519472 4.196337 3.200493 3.385447 18 C 3.453928 2.318360 2.662196 3.086005 3.963427 19 H 3.881782 2.726805 2.691874 3.386103 4.192064 20 C 2.737764 3.133000 3.422628 4.192339 5.156070 21 H 2.773920 3.841814 3.857207 4.976965 5.962762 11 12 13 14 15 11 C 0.000000 12 N 1.141146 0.000000 13 C 5.004419 5.819429 0.000000 14 C 3.434336 3.986901 2.289289 0.000000 15 O 4.510323 5.103543 1.401217 1.403518 0.000000 16 O 3.382389 3.590727 3.426327 1.196493 2.288974 17 O 6.122149 6.944399 1.196334 3.427489 2.288310 18 C 4.263087 5.228909 1.504885 2.329224 2.343738 19 H 5.040030 6.029350 2.191760 3.165988 3.197394 20 C 3.193945 4.064205 2.327730 1.500861 2.341405 21 H 3.488429 4.289436 3.169426 2.188550 3.198230 16 17 18 19 20 16 O 0.000000 17 O 4.504587 0.000000 18 C 3.492857 2.443914 0.000000 19 H 4.268516 2.818205 1.078614 0.000000 20 C 2.442285 3.490804 1.381740 2.076970 0.000000 21 H 2.814252 4.272453 2.081882 2.287869 1.078053 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.760984 -2.013329 -0.368847 2 1 0 -1.206092 -2.456748 -1.239735 3 6 0 0.618031 -2.030770 -0.365140 4 1 0 1.055828 -2.491889 -1.230389 5 6 0 -1.652481 -1.395122 0.515672 6 1 0 -1.706675 -1.737159 1.539123 7 6 0 1.524869 -1.429074 0.521988 8 1 0 1.573545 -1.797311 1.537543 9 6 0 2.842133 -1.258147 -0.065429 10 7 0 3.872634 -1.116095 -0.533970 11 6 0 -2.959632 -1.166076 -0.068518 12 7 0 -3.982885 -0.973835 -0.535651 13 6 0 1.214153 1.594716 -0.026634 14 6 0 -1.072571 1.703044 -0.025970 15 8 0 0.093039 2.092886 -0.703642 16 8 0 -2.161254 2.112064 -0.307160 17 8 0 2.338007 1.893073 -0.307969 18 6 0 0.716132 0.676777 1.056898 19 1 0 1.173417 0.819977 2.023227 20 6 0 -0.663777 0.747878 1.057142 21 1 0 -1.111848 0.929078 2.020780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8716045 0.5085321 0.3532731 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.6756469719 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.469309305 A.U. after 17 cycles Convg = 0.4467D-08 -V/T = 2.0029 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 -0.019994883 -0.003862977 -0.000034574 2 1 -0.000259552 0.005151189 0.008616229 3 6 0.019448511 -0.005062178 -0.000521963 4 1 0.000656350 0.005179680 0.008755559 5 6 0.009803507 0.004669287 0.002100043 6 1 -0.009888028 0.018264985 0.007202902 7 6 -0.009867676 0.005265537 0.002121844 8 1 0.010205908 0.017835915 0.006469932 9 6 0.003723343 0.008366876 -0.007723454 10 7 0.002527573 -0.000242155 -0.001351314 11 6 -0.004027563 0.008908227 -0.007287387 12 7 -0.002559413 -0.000131160 -0.001272793 13 6 -0.019935026 -0.012518007 0.010823092 14 6 0.020258712 -0.012223725 0.010829669 15 8 0.000012920 -0.000868212 -0.016350122 16 8 -0.019400255 -0.001204246 -0.004512051 17 8 0.019559525 -0.000281136 -0.004378726 18 6 -0.013997942 -0.001703500 -0.006468256 19 1 -0.012596720 -0.017092126 0.000438976 20 6 0.013710811 -0.001270344 -0.007562405 21 1 0.012619899 -0.017181929 0.000104798 ------------------------------------------------------------------- Cartesian Forces: Max 0.020258712 RMS 0.010032516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019708144 RMS 0.005465042 Search for a saddle point. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05979 -0.00069 0.00071 0.00386 0.00601 Eigenvalues --- 0.00704 0.00955 0.01034 0.01935 0.01972 Eigenvalues --- 0.02074 0.02138 0.02398 0.02666 0.03280 Eigenvalues --- 0.03624 0.03977 0.04883 0.04977 0.06334 Eigenvalues --- 0.08810 0.09381 0.09708 0.10436 0.10526 Eigenvalues --- 0.11016 0.11797 0.12436 0.12492 0.12938 Eigenvalues --- 0.14138 0.15063 0.15555 0.15941 0.17949 Eigenvalues --- 0.18573 0.21456 0.23136 0.23312 0.24376 Eigenvalues --- 0.25742 0.28213 0.29095 0.31026 0.32463 Eigenvalues --- 0.35272 0.35720 0.40043 0.40360 0.40935 Eigenvalues --- 0.47373 0.51022 0.55342 0.63182 0.66054 Eigenvalues --- 1.44166 1.44200 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.46735 -0.44871 -0.24491 -0.23057 0.20475 D5 D13 D9 R15 R10 1 -0.20360 0.17515 -0.17429 -0.15735 -0.14501 RFO step: Lambda0=2.686593694D-03 Lambda=-4.07822346D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.04912885 RMS(Int)= 0.00080799 Iteration 2 RMS(Cart)= 0.00102753 RMS(Int)= 0.00035527 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00035527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02931 0.00052 0.00000 0.00026 0.00026 2.02957 R2 2.60618 -0.01176 0.00000 0.00114 0.00125 2.60743 R3 2.64516 0.00801 0.00000 -0.00518 -0.00513 2.64003 R4 2.02911 0.00050 0.00000 0.00074 0.00074 2.02985 R5 2.65329 0.00792 0.00000 -0.01308 -0.01299 2.64030 R6 2.04176 0.00269 0.00000 0.00136 0.00158 2.04334 R7 2.74003 -0.01016 0.00000 -0.01354 -0.01354 2.72648 R8 4.57578 -0.01259 0.00000 -0.12083 -0.12082 4.45496 R9 5.33142 -0.01302 0.00000 -0.15515 -0.15513 5.17629 R10 5.17362 -0.01418 0.00000 -0.15562 -0.15575 5.01787 R11 2.04346 0.00263 0.00000 -0.00345 -0.00322 2.04023 R12 2.74463 -0.00998 0.00000 -0.01739 -0.01739 2.72724 R13 4.38107 -0.01199 0.00000 0.08157 0.08136 4.46242 R14 5.15292 -0.01279 0.00000 0.04468 0.04507 5.19799 R15 5.03082 -0.01378 0.00000 0.00196 0.00161 5.03243 R16 2.15598 -0.00285 0.00000 -0.00047 -0.00047 2.15550 R17 2.15645 -0.00284 0.00000 -0.00096 -0.00096 2.15549 R18 2.64792 -0.00549 0.00000 -0.00320 -0.00336 2.64456 R19 2.26074 -0.01971 0.00000 -0.00649 -0.00649 2.25425 R20 2.84382 -0.00412 0.00000 -0.00983 -0.00961 2.83421 R21 2.65226 -0.00548 0.00000 -0.00805 -0.00835 2.64391 R22 2.26104 -0.01967 0.00000 -0.00702 -0.00702 2.25403 R23 2.83622 -0.00430 0.00000 -0.00133 -0.00137 2.83484 R24 2.03829 0.00342 0.00000 -0.00381 -0.00405 2.03424 R25 2.61111 0.01296 0.00000 -0.00827 -0.00810 2.60301 R26 2.03722 0.00339 0.00000 0.00019 0.00039 2.03762 A1 1.99480 -0.00086 0.00000 0.00185 0.00195 1.99675 A2 2.01623 -0.00137 0.00000 0.00088 0.00087 2.01710 A3 2.26624 0.00216 0.00000 -0.00379 -0.00395 2.26230 A4 1.99430 -0.00082 0.00000 0.00240 0.00237 1.99667 A5 2.26802 0.00214 0.00000 -0.00491 -0.00501 2.26301 A6 2.01511 -0.00140 0.00000 0.00164 0.00173 2.01684 A7 2.08369 0.00169 0.00000 0.00691 0.00712 2.09081 A8 1.97071 0.00638 0.00000 0.01735 0.01736 1.98806 A9 1.84640 -0.00391 0.00000 0.00660 0.00636 1.85275 A10 2.18819 -0.00102 0.00000 0.02959 0.02927 2.21745 A11 1.96756 -0.00105 0.00000 0.00513 0.00430 1.97186 A12 1.33364 -0.00224 0.00000 -0.02381 -0.02343 1.31022 A13 1.89483 -0.00394 0.00000 -0.02358 -0.02341 1.87142 A14 1.83129 -0.00763 0.00000 -0.05078 -0.05087 1.78042 A15 2.06750 0.00197 0.00000 0.02362 0.02244 2.08993 A16 1.96131 0.00634 0.00000 0.02462 0.02388 1.98519 A17 1.88571 -0.00413 0.00000 -0.03074 -0.03050 1.85521 A18 2.23708 -0.00103 0.00000 -0.02775 -0.02786 2.20921 A19 1.95961 -0.00101 0.00000 0.01340 0.01195 1.97156 A20 1.33833 -0.00246 0.00000 -0.03101 -0.03069 1.30763 A21 1.87843 -0.00340 0.00000 -0.00883 -0.00862 1.86981 A22 1.81573 -0.00731 0.00000 -0.01916 -0.01877 1.79696 A23 2.15237 -0.00062 0.00000 -0.00262 -0.00279 2.14958 A24 1.87544 -0.00559 0.00000 -0.00768 -0.00734 1.86810 A25 2.25535 0.00621 0.00000 0.01032 0.01014 2.26550 A26 2.14985 -0.00051 0.00000 0.00075 0.00078 2.15063 A27 1.87445 -0.00556 0.00000 -0.00733 -0.00738 1.86708 A28 2.25879 0.00607 0.00000 0.00662 0.00664 2.26542 A29 1.90968 0.01198 0.00000 0.01092 0.01075 1.92044 A30 1.84678 -0.00453 0.00000 -0.03523 -0.03497 1.81180 A31 1.97704 0.00039 0.00000 -0.01613 -0.01675 1.96028 A32 2.20220 -0.00186 0.00000 -0.02673 -0.02718 2.17503 A33 1.39498 -0.00221 0.00000 -0.01151 -0.01083 1.38415 A34 1.94920 -0.00049 0.00000 -0.01666 -0.01703 1.93216 A35 2.00840 -0.00006 0.00000 0.02035 0.01916 2.02756 A36 1.87469 -0.00023 0.00000 0.00587 0.00527 1.87996 A37 2.00028 0.00564 0.00000 0.03358 0.03316 2.03344 A38 1.86570 -0.00492 0.00000 -0.03085 -0.03091 1.83479 A39 1.94142 0.00047 0.00000 0.01532 0.01537 1.95679 A40 2.21549 -0.00242 0.00000 -0.00712 -0.00707 2.20843 A41 1.91107 -0.00027 0.00000 -0.00485 -0.00541 1.90567 A42 1.40694 -0.00194 0.00000 -0.02409 -0.02364 1.38330 A43 1.88035 -0.00015 0.00000 0.00120 0.00147 1.88182 A44 2.00964 -0.00001 0.00000 0.01360 0.01324 2.02288 A45 2.00853 0.00555 0.00000 0.02088 0.02028 2.02881 A46 3.13382 0.00082 0.00000 -0.00142 -0.00142 3.13240 A47 3.12982 0.00066 0.00000 0.00131 0.00131 3.13113 A48 3.14782 0.00027 0.00000 -0.00042 -0.00042 3.14739 A49 3.13555 -0.00026 0.00000 0.00102 0.00102 3.13657 D1 -0.00746 -0.00002 0.00000 0.00868 0.00911 0.00165 D2 3.01216 -0.00096 0.00000 -0.00041 0.00004 3.01220 D3 -3.02556 0.00081 0.00000 0.01955 0.02015 -3.00541 D4 -0.00595 -0.00013 0.00000 0.01047 0.01109 0.00514 D5 2.11229 0.00812 0.00000 0.07158 0.07189 2.18418 D6 -0.26164 -0.00012 0.00000 0.03318 0.03313 -0.22852 D7 -2.33168 0.00364 0.00000 0.04812 0.04802 -2.28367 D8 -2.53089 0.00568 0.00000 0.06227 0.06299 -2.46789 D9 -1.15403 0.00732 0.00000 0.06065 0.06080 -1.09323 D10 2.75522 -0.00093 0.00000 0.02224 0.02203 2.77725 D11 0.68518 0.00283 0.00000 0.03718 0.03692 0.72211 D12 0.48598 0.00488 0.00000 0.05134 0.05190 0.53788 D13 1.18418 -0.00726 0.00000 -0.07591 -0.07623 1.10795 D14 -2.76751 0.00051 0.00000 -0.00118 -0.00057 -2.76808 D15 -0.69778 -0.00258 0.00000 -0.01729 -0.01713 -0.71491 D16 -0.47956 -0.00480 0.00000 -0.03477 -0.03425 -0.51382 D17 -2.08058 -0.00817 0.00000 -0.08505 -0.08536 -2.16594 D18 0.25092 -0.00040 0.00000 -0.01032 -0.00970 0.24122 D19 2.32065 -0.00349 0.00000 -0.02643 -0.02626 2.29439 D20 2.53887 -0.00572 0.00000 -0.04391 -0.04338 2.49549 D21 1.48318 -0.00381 0.00000 -0.05096 -0.05074 1.43243 D22 -0.56517 -0.00095 0.00000 -0.04239 -0.04224 -0.60742 D23 -0.63658 -0.00703 0.00000 -0.06258 -0.06220 -0.69878 D24 -2.68493 -0.00418 0.00000 -0.05401 -0.05370 -2.73863 D25 -1.50058 0.00402 0.00000 0.02618 0.02621 -1.47437 D26 0.54865 0.00110 0.00000 0.00233 0.00289 0.55154 D27 0.62126 0.00728 0.00000 0.03295 0.03269 0.65395 D28 2.67049 0.00435 0.00000 0.00910 0.00937 2.67986 D29 -3.00167 -0.00223 0.00000 -0.02217 -0.02228 -3.02395 D30 0.13399 -0.00245 0.00000 -0.01915 -0.01926 0.11473 D31 2.03244 -0.00004 0.00000 -0.02285 -0.02304 2.00940 D32 2.27454 -0.00127 0.00000 -0.04013 -0.03982 2.23472 D33 -2.33477 -0.00533 0.00000 -0.05437 -0.05477 -2.38954 D34 -0.08432 0.00206 0.00000 0.01197 0.01200 -0.07232 D35 -1.11554 -0.00032 0.00000 -0.01965 -0.01981 -1.13536 D36 -0.87345 -0.00154 0.00000 -0.03694 -0.03659 -0.91003 D37 0.80043 -0.00560 0.00000 -0.05118 -0.05154 0.74889 D38 3.05088 0.00179 0.00000 0.01516 0.01523 3.06611 D39 2.99727 0.00232 0.00000 0.02218 0.02231 3.01958 D40 -0.13100 0.00256 0.00000 0.01933 0.01943 -0.11157 D41 -2.01218 -0.00013 0.00000 -0.01426 -0.01448 -2.02666 D42 -2.24105 0.00107 0.00000 0.00236 0.00276 -2.23829 D43 0.07597 -0.00232 0.00000 -0.01227 -0.01223 0.06374 D44 2.34353 0.00513 0.00000 0.02840 0.02849 2.37203 D45 1.14384 0.00020 0.00000 -0.01727 -0.01754 1.12630 D46 0.91497 0.00140 0.00000 -0.00065 -0.00030 0.91467 D47 -3.05120 -0.00199 0.00000 -0.01528 -0.01529 -3.06648 D48 -0.78363 0.00546 0.00000 0.02539 0.02543 -0.75819 D49 0.01147 -0.00011 0.00000 0.02086 0.02064 0.03211 D50 0.44161 0.00179 0.00000 0.03524 0.03492 0.47653 D51 -2.02796 0.00566 0.00000 0.04889 0.04866 -1.97930 D52 1.98704 0.00132 0.00000 0.01231 0.01177 1.99881 D53 -0.43795 -0.00210 0.00000 0.02289 0.02299 -0.41496 D54 -0.00781 -0.00019 0.00000 0.03728 0.03727 0.02946 D55 -2.47737 0.00368 0.00000 0.05093 0.05101 -2.42637 D56 1.53762 -0.00066 0.00000 0.01435 0.01411 1.55173 D57 2.04431 -0.00560 0.00000 -0.02772 -0.02776 2.01655 D58 2.47445 -0.00369 0.00000 -0.01334 -0.01348 2.46097 D59 0.00489 0.00018 0.00000 0.00032 0.00026 0.00514 D60 -2.26330 -0.00416 0.00000 -0.03626 -0.03664 -2.29994 D61 -1.98379 -0.00148 0.00000 0.03081 0.03122 -1.95257 D62 -1.55365 0.00043 0.00000 0.04519 0.04550 -1.50816 D63 2.25997 0.00430 0.00000 0.05885 0.05924 2.31921 D64 -0.00822 -0.00004 0.00000 0.02227 0.02234 0.01412 Item Value Threshold Converged? Maximum Force 0.019708 0.000450 NO RMS Force 0.005465 0.000300 NO Maximum Displacement 0.253382 0.001800 NO RMS Displacement 0.049004 0.001200 NO Predicted change in Energy=-1.357247D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696173 -1.434401 0.227651 2 1 0 1.142243 -2.210059 0.821670 3 6 0 -0.683522 -1.427136 0.242406 4 1 0 -1.124883 -2.197267 0.847296 5 6 0 1.586139 -0.507532 -0.320627 6 1 0 1.586088 -0.328436 -1.386978 7 6 0 -1.576123 -0.494113 -0.291324 8 1 0 -1.606330 -0.331179 -1.358175 9 6 0 -2.887747 -0.535156 0.309315 10 7 0 -3.919740 -0.562618 0.794396 11 6 0 2.914091 -0.569642 0.240032 12 7 0 3.959582 -0.612478 0.694091 13 6 0 -1.135945 1.930037 1.565029 14 6 0 1.156577 1.901300 1.594229 15 8 0 0.001241 1.986971 2.378662 16 8 0 2.256308 2.047241 2.032428 17 8 0 -2.242421 2.099568 1.977314 18 6 0 -0.665160 1.634675 0.172005 19 1 0 -1.130663 2.200686 -0.616495 20 6 0 0.712126 1.621799 0.188972 21 1 0 1.203794 2.192128 -0.582801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074003 0.000000 3 C 1.379793 2.069283 0.000000 4 H 2.069341 2.267307 1.074148 0.000000 5 C 1.397045 2.097734 2.512775 3.401307 0.000000 6 H 2.149915 2.935240 3.002193 3.979180 1.081287 7 C 2.513326 3.401873 1.397188 2.097809 3.162426 8 H 3.005572 3.979519 2.148152 2.928853 3.361468 9 C 3.695916 4.394158 2.378805 2.481879 4.518102 10 N 4.731582 5.323390 3.394878 3.238225 5.617920 11 C 2.380572 2.483691 3.698394 4.396732 1.442793 12 N 3.397493 3.241287 4.735620 5.327928 2.583389 13 C 4.057669 4.783630 3.636568 4.189260 4.111834 14 C 3.634062 4.183339 4.036319 4.749866 3.107035 15 O 4.100678 4.619650 4.085170 4.595768 4.002575 16 O 4.220554 4.564174 4.890611 5.554534 3.537352 17 O 4.917885 5.600388 4.228205 4.581334 5.170626 18 C 3.357909 4.297762 3.062675 3.918054 3.146440 19 H 4.154970 5.166150 3.754829 4.635160 3.847467 20 C 3.056487 3.907487 3.353609 4.288737 2.357465 21 H 3.750497 4.621210 4.164373 5.170562 2.739176 6 7 8 9 10 6 H 0.000000 7 C 3.350744 0.000000 8 H 3.192549 1.079645 0.000000 9 C 4.789085 1.443193 2.112856 0.000000 10 N 5.926836 2.583800 3.168437 1.140644 0.000000 11 C 2.113986 4.522175 4.800556 5.802354 6.856284 12 N 3.169385 5.623974 5.938881 6.858567 7.880119 13 C 4.607006 3.084851 3.725517 3.274568 3.815327 14 C 3.747506 4.094016 4.618908 4.893248 5.699090 15 O 4.696051 3.971483 4.682099 4.357702 4.938056 16 O 4.217271 5.152265 5.663307 6.008260 6.818186 17 O 5.645453 3.509680 4.175959 3.184405 3.361537 18 C 3.369325 2.361412 2.663050 3.109166 3.975898 19 H 3.790889 2.750657 2.680800 3.380724 4.171980 20 C 2.655343 3.153388 3.403384 4.198335 5.156782 21 H 2.673218 3.876699 3.855526 4.997465 5.977952 11 12 13 14 15 11 C 0.000000 12 N 1.140638 0.000000 13 C 4.940324 5.760843 0.000000 14 C 3.320882 3.871197 2.292888 0.000000 15 O 4.426591 5.026269 1.399440 1.399099 0.000000 16 O 3.239358 3.430218 3.426307 1.192780 2.282288 17 O 6.060730 6.889608 1.192899 3.426259 2.282055 18 C 4.204127 5.168221 1.499797 2.326486 2.331853 19 H 4.976786 5.961722 2.198255 3.195059 3.209026 20 C 3.107036 3.974055 2.324631 1.500135 2.330976 21 H 3.351051 4.134082 3.186886 2.196878 3.202887 16 17 18 19 20 16 O 0.000000 17 O 4.499370 0.000000 18 C 3.488031 2.441929 0.000000 19 H 4.302548 2.823841 1.076473 0.000000 20 C 2.442095 3.486514 1.377451 2.092788 0.000000 21 H 2.822800 4.294084 2.091286 2.334717 1.078261 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.724047 -1.966396 -0.420257 2 1 0 -1.175437 -2.359616 -1.311945 3 6 0 0.655656 -1.981297 -0.425431 4 1 0 1.091733 -2.382696 -1.321260 5 6 0 -1.605330 -1.390963 0.498412 6 1 0 -1.615640 -1.737464 1.522625 7 6 0 1.556840 -1.430099 0.488999 8 1 0 1.576406 -1.791691 1.506103 9 6 0 2.875008 -1.209102 -0.055428 10 7 0 3.912387 -1.025056 -0.492510 11 6 0 -2.927018 -1.153331 -0.029152 12 7 0 -3.967319 -0.954918 -0.452781 13 6 0 1.180084 1.592164 -0.001191 14 6 0 -1.112056 1.627645 -0.047802 15 8 0 0.054252 2.050379 -0.694715 16 8 0 -2.203659 1.985961 -0.368332 17 8 0 2.294280 1.913787 -0.280715 18 6 0 0.687103 0.682892 1.084896 19 1 0 1.152022 0.799071 2.048819 20 6 0 -0.689888 0.707801 1.059477 21 1 0 -1.181655 0.855312 2.007661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9100932 0.5079100 0.3591073 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 897.1956050326 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.482719731 A.U. after 16 cycles Convg = 0.8279D-08 -V/T = 2.0027 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 -0.012427444 -0.003804000 -0.000040831 2 1 -0.000459261 0.005504951 0.008166306 3 6 0.012646280 -0.004034906 -0.000529664 4 1 0.000762239 0.005684260 0.008287928 5 6 0.005009763 0.003440892 -0.002155038 6 1 -0.009503867 0.016024076 0.008159798 7 6 -0.005709863 0.002989422 -0.000527384 8 1 0.010136034 0.016673629 0.006423359 9 6 0.001566727 0.006044699 -0.006449395 10 7 0.001620998 -0.000309238 -0.000948874 11 6 -0.001746032 0.006392038 -0.005827758 12 7 -0.001589692 -0.000274240 -0.000924982 13 6 -0.013007937 -0.012495067 0.007934491 14 6 0.012092786 -0.012054313 0.007823531 15 8 0.000179936 -0.000936840 -0.010726692 16 8 -0.012618990 0.000497639 -0.003007422 17 8 0.012822945 0.000818069 -0.002820697 18 6 -0.011125316 0.000837173 -0.005448661 19 1 -0.010899974 -0.015849938 0.000014535 20 6 0.011923653 0.001695451 -0.008119589 21 1 0.010327015 -0.016843756 0.000717040 ------------------------------------------------------------------- Cartesian Forces: Max 0.016843756 RMS 0.007921688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012752721 RMS 0.004295576 Search for a saddle point. Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06003 0.00017 0.00122 0.00407 0.00629 Eigenvalues --- 0.00704 0.00936 0.01042 0.01937 0.01992 Eigenvalues --- 0.02072 0.02136 0.02394 0.02664 0.03263 Eigenvalues --- 0.03618 0.03975 0.04899 0.04958 0.06312 Eigenvalues --- 0.08746 0.09345 0.09682 0.10402 0.10467 Eigenvalues --- 0.11013 0.11791 0.12432 0.12489 0.12928 Eigenvalues --- 0.14115 0.15022 0.15542 0.15920 0.17894 Eigenvalues --- 0.18561 0.21438 0.23126 0.23301 0.24414 Eigenvalues --- 0.25746 0.28184 0.29085 0.30966 0.32395 Eigenvalues --- 0.35169 0.35636 0.40018 0.40358 0.40908 Eigenvalues --- 0.47332 0.50934 0.55344 0.63180 0.66065 Eigenvalues --- 1.44166 1.44200 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.46768 -0.44585 -0.24602 -0.22448 0.20879 D5 D13 D9 R15 R10 1 -0.20562 0.18001 -0.17662 -0.15565 -0.13882 RFO step: Lambda0=9.918193723D-04 Lambda=-3.54225233D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.06928948 RMS(Int)= 0.00148797 Iteration 2 RMS(Cart)= 0.00231002 RMS(Int)= 0.00052638 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00052637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02957 0.00035 0.00000 0.00015 0.00015 2.02972 R2 2.60743 -0.00775 0.00000 0.00070 0.00078 2.60821 R3 2.64003 0.00526 0.00000 -0.01071 -0.01066 2.62938 R4 2.02985 0.00028 0.00000 -0.00009 -0.00009 2.02975 R5 2.64030 0.00555 0.00000 -0.01032 -0.01028 2.63003 R6 2.04334 0.00108 0.00000 -0.00284 -0.00227 2.04106 R7 2.72648 -0.00596 0.00000 -0.00891 -0.00891 2.71757 R8 4.45496 -0.00972 0.00000 -0.06015 -0.06011 4.39486 R9 5.17629 -0.01149 0.00000 -0.11206 -0.11179 5.06450 R10 5.01787 -0.01247 0.00000 -0.13560 -0.13624 4.88163 R11 2.04023 0.00197 0.00000 0.00041 0.00117 2.04140 R12 2.72724 -0.00614 0.00000 -0.01088 -0.01088 2.71636 R13 4.46242 -0.00966 0.00000 -0.05425 -0.05409 4.40833 R14 5.19799 -0.01097 0.00000 -0.10536 -0.10518 5.09281 R15 5.03243 -0.01233 0.00000 -0.13765 -0.13847 4.89397 R16 2.15550 -0.00186 0.00000 -0.00092 -0.00092 2.15458 R17 2.15549 -0.00181 0.00000 -0.00085 -0.00085 2.15464 R18 2.64456 -0.00357 0.00000 -0.00474 -0.00509 2.63947 R19 2.25425 -0.01275 0.00000 -0.00806 -0.00806 2.24619 R20 2.83421 -0.00245 0.00000 -0.00322 -0.00310 2.83111 R21 2.64391 -0.00356 0.00000 -0.00563 -0.00598 2.63794 R22 2.25403 -0.01268 0.00000 -0.00759 -0.00759 2.24644 R23 2.83484 -0.00267 0.00000 -0.00405 -0.00391 2.83093 R24 2.03424 0.00275 0.00000 -0.00084 -0.00058 2.03366 R25 2.60301 0.00942 0.00000 -0.00337 -0.00302 2.59998 R26 2.03762 0.00189 0.00000 -0.00401 -0.00382 2.03380 A1 1.99675 -0.00034 0.00000 0.00730 0.00772 2.00448 A2 2.01710 -0.00094 0.00000 0.00503 0.00548 2.02258 A3 2.26230 0.00122 0.00000 -0.01297 -0.01389 2.24840 A4 1.99667 -0.00041 0.00000 0.00694 0.00736 2.00402 A5 2.26301 0.00128 0.00000 -0.01293 -0.01385 2.24916 A6 2.01684 -0.00093 0.00000 0.00529 0.00575 2.02258 A7 2.09081 0.00123 0.00000 0.01656 0.01601 2.10682 A8 1.98806 0.00478 0.00000 0.02719 0.02683 2.01489 A9 1.85275 -0.00312 0.00000 -0.01916 -0.01920 1.83355 A10 2.21745 -0.00073 0.00000 0.00284 0.00189 2.21934 A11 1.97186 -0.00068 0.00000 0.00741 0.00558 1.97744 A12 1.31022 -0.00192 0.00000 -0.03354 -0.03273 1.27749 A13 1.87142 -0.00264 0.00000 -0.01197 -0.01155 1.85987 A14 1.78042 -0.00595 0.00000 -0.04588 -0.04544 1.73499 A15 2.08993 0.00117 0.00000 0.01664 0.01611 2.10604 A16 1.98519 0.00480 0.00000 0.02712 0.02679 2.01198 A17 1.85521 -0.00313 0.00000 -0.02016 -0.02029 1.83492 A18 2.20921 -0.00056 0.00000 0.00322 0.00223 2.21144 A19 1.97156 -0.00065 0.00000 0.00802 0.00612 1.97767 A20 1.30763 -0.00232 0.00000 -0.03936 -0.03845 1.26918 A21 1.86981 -0.00236 0.00000 -0.00600 -0.00552 1.86429 A22 1.79696 -0.00574 0.00000 -0.04171 -0.04129 1.75567 A23 2.14958 -0.00053 0.00000 -0.00278 -0.00290 2.14668 A24 1.86810 -0.00386 0.00000 -0.00761 -0.00737 1.86074 A25 2.26550 0.00439 0.00000 0.01039 0.01027 2.27577 A26 2.15063 -0.00059 0.00000 -0.00273 -0.00287 2.14776 A27 1.86708 -0.00364 0.00000 -0.00640 -0.00614 1.86094 A28 2.26542 0.00423 0.00000 0.00917 0.00904 2.27446 A29 1.92044 0.00826 0.00000 0.01125 0.01106 1.93150 A30 1.81180 -0.00388 0.00000 -0.03725 -0.03680 1.77500 A31 1.96028 0.00019 0.00000 -0.00279 -0.00327 1.95701 A32 2.17503 -0.00149 0.00000 -0.00864 -0.00915 2.16587 A33 1.38415 -0.00191 0.00000 -0.02513 -0.02386 1.36028 A34 1.93216 -0.00090 0.00000 -0.02664 -0.02717 1.90500 A35 2.02756 0.00005 0.00000 0.01855 0.01718 2.04474 A36 1.87996 -0.00011 0.00000 0.00313 0.00291 1.88287 A37 2.03344 0.00461 0.00000 0.03742 0.03663 2.07008 A38 1.83479 -0.00395 0.00000 -0.03973 -0.03930 1.79549 A39 1.95679 0.00033 0.00000 -0.00170 -0.00228 1.95450 A40 2.20843 -0.00178 0.00000 -0.01361 -0.01408 2.19434 A41 1.90567 -0.00065 0.00000 -0.02337 -0.02399 1.88168 A42 1.38330 -0.00164 0.00000 -0.02315 -0.02196 1.36134 A43 1.88182 -0.00032 0.00000 0.00211 0.00182 1.88365 A44 2.02288 0.00018 0.00000 0.02009 0.01870 2.04158 A45 2.02881 0.00474 0.00000 0.03868 0.03788 2.06669 A46 3.13240 0.00084 0.00000 0.00602 0.00602 3.13842 A47 3.13113 0.00087 0.00000 0.00572 0.00572 3.13685 A48 3.14739 0.00013 0.00000 -0.00206 -0.00206 3.14534 A49 3.13657 -0.00006 0.00000 0.00262 0.00262 3.13919 D1 0.00165 0.00000 0.00000 -0.00021 -0.00019 0.00146 D2 3.01220 -0.00068 0.00000 -0.00640 -0.00660 3.00560 D3 -3.00541 0.00064 0.00000 0.00528 0.00551 -2.99990 D4 0.00514 -0.00004 0.00000 -0.00091 -0.00090 0.00424 D5 2.18418 0.00767 0.00000 0.11896 0.11936 2.30354 D6 -0.22852 0.00077 0.00000 0.04753 0.04700 -0.18152 D7 -2.28367 0.00337 0.00000 0.05951 0.05912 -2.22455 D8 -2.46789 0.00551 0.00000 0.08693 0.08733 -2.38057 D9 -1.09323 0.00707 0.00000 0.11354 0.11374 -0.97950 D10 2.77725 0.00016 0.00000 0.04211 0.04137 2.81863 D11 0.72211 0.00276 0.00000 0.05409 0.05349 0.77560 D12 0.53788 0.00490 0.00000 0.08151 0.08170 0.61958 D13 1.10795 -0.00731 0.00000 -0.11952 -0.11967 0.98828 D14 -2.76808 -0.00049 0.00000 -0.04788 -0.04712 -2.81520 D15 -0.71491 -0.00273 0.00000 -0.05315 -0.05246 -0.76738 D16 -0.51382 -0.00466 0.00000 -0.07976 -0.08002 -0.59383 D17 -2.16594 -0.00796 0.00000 -0.12569 -0.12605 -2.29199 D18 0.24122 -0.00114 0.00000 -0.05405 -0.05350 0.18772 D19 2.29439 -0.00338 0.00000 -0.05932 -0.05885 2.23554 D20 2.49549 -0.00530 0.00000 -0.08593 -0.08640 2.40909 D21 1.43243 -0.00390 0.00000 -0.06640 -0.06599 1.36644 D22 -0.60742 -0.00134 0.00000 -0.04451 -0.04447 -0.65188 D23 -0.69878 -0.00640 0.00000 -0.08148 -0.08096 -0.77975 D24 -2.73863 -0.00384 0.00000 -0.05959 -0.05944 -2.79807 D25 -1.47437 0.00384 0.00000 0.06773 0.06733 -1.40704 D26 0.55154 0.00156 0.00000 0.04860 0.04863 0.60017 D27 0.65395 0.00651 0.00000 0.08540 0.08482 0.73877 D28 2.67986 0.00423 0.00000 0.06628 0.06612 2.74598 D29 -3.02395 -0.00193 0.00000 -0.01842 -0.01871 -3.04267 D30 0.11473 -0.00217 0.00000 -0.01865 -0.01885 0.09588 D31 2.00940 -0.00012 0.00000 -0.00937 -0.00928 2.00012 D32 2.23472 -0.00150 0.00000 -0.03704 -0.03756 2.19717 D33 -2.38954 -0.00484 0.00000 -0.06173 -0.06201 -2.45155 D34 -0.07232 0.00167 0.00000 0.01116 0.01121 -0.06111 D35 -1.13536 -0.00039 0.00000 -0.00965 -0.00947 -1.14482 D36 -0.91003 -0.00177 0.00000 -0.03733 -0.03774 -0.94778 D37 0.74889 -0.00511 0.00000 -0.06201 -0.06220 0.68669 D38 3.06611 0.00140 0.00000 0.01087 0.01102 3.07713 D39 3.01958 0.00218 0.00000 0.02257 0.02282 3.04239 D40 -0.11157 0.00219 0.00000 0.01903 0.01923 -0.09234 D41 -2.02666 0.00009 0.00000 0.00937 0.00930 -2.01736 D42 -2.23829 0.00169 0.00000 0.03856 0.03890 -2.19939 D43 0.06374 -0.00176 0.00000 -0.01242 -0.01246 0.05128 D44 2.37203 0.00480 0.00000 0.06191 0.06220 2.43423 D45 1.12630 0.00015 0.00000 0.00561 0.00547 1.13177 D46 0.91467 0.00176 0.00000 0.03481 0.03507 0.94974 D47 -3.06648 -0.00170 0.00000 -0.01617 -0.01629 -3.08277 D48 -0.75819 0.00486 0.00000 0.05815 0.05837 -0.69982 D49 0.03211 -0.00009 0.00000 -0.00246 -0.00254 0.02957 D50 0.47653 0.00128 0.00000 0.00626 0.00571 0.48224 D51 -1.97930 0.00470 0.00000 0.04527 0.04488 -1.93441 D52 1.99881 0.00060 0.00000 -0.01922 -0.02033 1.97848 D53 -0.41496 -0.00166 0.00000 -0.01290 -0.01237 -0.42733 D54 0.02946 -0.00029 0.00000 -0.00418 -0.00412 0.02534 D55 -2.42637 0.00313 0.00000 0.03483 0.03505 -2.39131 D56 1.55173 -0.00097 0.00000 -0.02966 -0.03016 1.52158 D57 2.01655 -0.00472 0.00000 -0.04693 -0.04662 1.96993 D58 2.46097 -0.00336 0.00000 -0.03821 -0.03837 2.42260 D59 0.00514 0.00007 0.00000 0.00081 0.00080 0.00595 D60 -2.29994 -0.00404 0.00000 -0.06368 -0.06441 -2.36435 D61 -1.95257 -0.00064 0.00000 0.01604 0.01708 -1.93550 D62 -1.50816 0.00072 0.00000 0.02476 0.02533 -1.48283 D63 2.31921 0.00415 0.00000 0.06378 0.06450 2.38371 D64 0.01412 0.00004 0.00000 -0.00071 -0.00071 0.01341 Item Value Threshold Converged? Maximum Force 0.012753 0.000450 NO RMS Force 0.004296 0.000300 NO Maximum Displacement 0.253397 0.001800 NO RMS Displacement 0.069034 0.001200 NO Predicted change in Energy=-1.913450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696085 -1.395904 0.298857 2 1 0 1.150564 -2.123461 0.945205 3 6 0 -0.684024 -1.388874 0.313399 4 1 0 -1.131718 -2.111045 0.970458 5 6 0 1.566558 -0.500416 -0.314649 6 1 0 1.498942 -0.303696 -1.374513 7 6 0 -1.559147 -0.487387 -0.285309 8 1 0 -1.517165 -0.302266 -1.348762 9 6 0 -2.897493 -0.490691 0.239130 10 7 0 -3.957005 -0.492987 0.660304 11 6 0 2.918460 -0.518837 0.175339 12 7 0 3.988456 -0.530949 0.569031 13 6 0 -1.135859 1.858344 1.564604 14 6 0 1.160708 1.826957 1.589043 15 8 0 0.005214 1.895997 2.369238 16 8 0 2.254982 1.940387 2.039444 17 8 0 -2.235200 2.001649 1.993274 18 6 0 -0.663864 1.619614 0.162924 19 1 0 -1.165765 2.157322 -0.622635 20 6 0 0.711847 1.605867 0.177009 21 1 0 1.237253 2.144764 -0.592294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074084 0.000000 3 C 1.380204 2.074731 0.000000 4 H 2.074450 2.282456 1.074099 0.000000 5 C 1.391406 2.096320 2.499784 3.395043 0.000000 6 H 2.153523 2.968838 2.965130 3.960526 1.080084 7 C 2.500545 3.396091 1.391751 2.096642 3.125870 8 H 2.968024 3.961794 2.153513 2.966315 3.258527 9 C 3.706317 4.421679 2.389916 2.505664 4.498280 10 N 4.753646 5.369066 3.411065 3.270558 5.608951 11 C 2.392374 2.508579 3.708627 4.423944 1.438078 12 N 3.414798 3.275856 4.757462 5.373456 2.578258 13 C 3.943129 4.633158 3.509144 4.013611 4.049494 14 C 3.502469 4.002554 3.920698 4.598448 3.034045 15 O 3.949734 4.415398 3.935975 4.393812 3.922225 16 O 4.073161 4.351087 4.764553 5.387631 3.460232 17 O 4.796545 5.438601 4.089471 4.379278 5.102960 18 C 3.310784 4.232579 3.012316 3.845623 3.114063 19 H 4.115951 5.113571 3.699154 4.556102 3.824137 20 C 3.004284 3.832817 3.306891 4.224184 2.325659 21 H 3.690981 4.537528 4.122885 5.115284 2.680020 6 7 8 9 10 6 H 0.000000 7 C 3.251464 0.000000 8 H 3.016217 1.080261 0.000000 9 C 4.686945 1.437434 2.112394 0.000000 10 N 5.826119 2.577583 3.166312 1.140156 0.000000 11 C 2.112666 4.501351 4.695164 5.816372 6.892596 12 N 3.166494 5.613172 5.834560 6.893965 7.946076 13 C 4.500555 3.017251 3.647099 3.221522 3.782246 14 C 3.665617 4.033237 4.509467 4.864438 5.695233 15 O 4.591900 3.895429 4.579686 4.319647 4.932228 16 O 4.154829 5.083911 5.544234 5.974887 6.812644 17 O 5.531764 3.441553 4.122233 3.118880 3.311288 18 C 3.277280 2.332788 2.589776 3.073807 3.944013 19 H 3.704402 2.695001 2.588497 3.279252 4.057227 20 C 2.583248 3.122958 3.307181 4.174536 5.141686 21 H 2.583661 3.852573 3.761253 4.973230 5.958779 11 12 13 14 15 11 C 0.000000 12 N 1.140189 0.000000 13 C 4.900872 5.740949 0.000000 14 C 3.254383 3.820512 2.296911 0.000000 15 O 4.373971 4.999704 1.396747 1.395936 0.000000 16 O 3.156403 3.357760 3.424909 1.188765 2.274245 17 O 6.018135 6.868509 1.188632 3.424340 2.274195 18 C 4.172071 5.141394 1.498157 2.325053 2.322041 19 H 4.947675 5.934043 2.207781 3.226940 3.223475 20 C 3.063252 3.931391 2.324474 1.498065 2.321503 21 H 3.241989 4.009643 3.219613 2.205696 3.217217 16 17 18 19 20 16 O 0.000000 17 O 4.490837 0.000000 18 C 3.484808 2.442381 0.000000 19 H 4.339958 2.830354 1.076169 0.000000 20 C 2.441687 3.484329 1.375852 2.113992 0.000000 21 H 2.829061 4.331694 2.111963 2.403243 1.076238 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.714275 -1.872923 -0.519987 2 1 0 -1.171114 -2.177498 -1.443128 3 6 0 0.665887 -1.882382 -0.525063 4 1 0 1.111279 -2.191856 -1.452177 5 6 0 -1.579687 -1.384353 0.453856 6 1 0 -1.520926 -1.739249 1.472274 7 6 0 1.546062 -1.410067 0.444050 8 1 0 1.495053 -1.775009 1.459521 9 6 0 2.889807 -1.175394 -0.009265 10 7 0 3.953661 -0.986367 -0.373190 11 6 0 -2.926377 -1.135493 0.015036 12 7 0 -3.992153 -0.933473 -0.336163 13 6 0 1.172874 1.550465 -0.002929 14 6 0 -1.123511 1.573178 -0.046488 15 8 0 0.041083 2.000322 -0.686726 16 8 0 -2.211338 1.912732 -0.384866 17 8 0 2.278506 1.869031 -0.301154 18 6 0 0.682829 0.656975 1.095255 19 1 0 1.183146 0.726927 2.045480 20 6 0 -0.692715 0.674696 1.072147 21 1 0 -1.219371 0.770675 2.005802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9627025 0.5050128 0.3653518 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 904.0969554795 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.501610440 A.U. after 17 cycles Convg = 0.2877D-08 -V/T = 2.0026 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 -0.005081718 -0.003539882 0.000209848 2 1 -0.000515910 0.005614874 0.006889448 3 6 0.005193957 -0.003447750 -0.000265695 4 1 0.000693852 0.005714776 0.006963735 5 6 0.001392505 0.002780127 -0.004281574 6 1 -0.008314725 0.012638047 0.007958448 7 6 -0.001182634 0.002038886 -0.004464941 8 1 0.008798374 0.012904988 0.007740686 9 6 0.000976910 0.003547831 -0.005364837 10 7 0.000731040 -0.000201870 -0.000495811 11 6 -0.001519809 0.003638219 -0.005093332 12 7 -0.000823465 -0.000205549 -0.000526027 13 6 -0.003310134 -0.010893106 0.004173313 14 6 0.003350848 -0.010621881 0.004242875 15 8 -0.000012556 -0.001615348 -0.005684683 16 8 -0.004680158 0.001590256 -0.001011879 17 8 0.004569293 0.001871951 -0.000954801 18 6 -0.008597101 0.003476869 -0.004978498 19 1 -0.007547216 -0.014239829 0.000866302 20 6 0.008413396 0.003486123 -0.006567243 21 1 0.007465250 -0.014537730 0.000644668 ------------------------------------------------------------------- Cartesian Forces: Max 0.014537730 RMS 0.005791339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010000385 RMS 0.003068836 Search for a saddle point. Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05968 0.00023 0.00126 0.00472 0.00686 Eigenvalues --- 0.00718 0.00998 0.01041 0.01938 0.01990 Eigenvalues --- 0.02066 0.02149 0.02387 0.02645 0.03233 Eigenvalues --- 0.03609 0.03962 0.04856 0.04912 0.06281 Eigenvalues --- 0.08617 0.09273 0.09630 0.10316 0.10369 Eigenvalues --- 0.10993 0.11780 0.12427 0.12483 0.12913 Eigenvalues --- 0.14067 0.14934 0.15524 0.15886 0.17786 Eigenvalues --- 0.18543 0.21411 0.23103 0.23277 0.24396 Eigenvalues --- 0.25749 0.28124 0.29064 0.30823 0.32297 Eigenvalues --- 0.34991 0.35485 0.39975 0.40356 0.40867 Eigenvalues --- 0.47244 0.50744 0.55307 0.63177 0.66103 Eigenvalues --- 1.44166 1.44201 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.47104 -0.44875 -0.24864 -0.22723 0.20713 D5 D13 D9 R15 R10 1 -0.20482 0.17888 -0.17635 -0.15834 -0.14111 RFO step: Lambda0=2.701763638D-04 Lambda=-2.78941154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.07261139 RMS(Int)= 0.00170288 Iteration 2 RMS(Cart)= 0.00273631 RMS(Int)= 0.00054148 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00054148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02972 0.00012 0.00000 -0.00047 -0.00047 2.02926 R2 2.60821 -0.00416 0.00000 0.00013 0.00021 2.60842 R3 2.62938 0.00262 0.00000 -0.00795 -0.00790 2.62148 R4 2.02975 0.00013 0.00000 -0.00045 -0.00045 2.02930 R5 2.63003 0.00257 0.00000 -0.00851 -0.00846 2.62157 R6 2.04106 -0.00001 0.00000 -0.00245 -0.00179 2.03927 R7 2.71757 -0.00416 0.00000 -0.01093 -0.01093 2.70664 R8 4.39486 -0.00707 0.00000 -0.07251 -0.07245 4.32241 R9 5.06450 -0.00910 0.00000 -0.11812 -0.11780 4.94671 R10 4.88163 -0.00995 0.00000 -0.13238 -0.13317 4.74846 R11 2.04140 -0.00020 0.00000 -0.00335 -0.00261 2.03878 R12 2.71636 -0.00374 0.00000 -0.00852 -0.00852 2.70784 R13 4.40833 -0.00677 0.00000 -0.06734 -0.06726 4.34107 R14 5.09281 -0.00890 0.00000 -0.11355 -0.11326 4.97955 R15 4.89397 -0.01000 0.00000 -0.13218 -0.13301 4.76095 R16 2.15458 -0.00086 0.00000 -0.00064 -0.00064 2.15395 R17 2.15464 -0.00095 0.00000 -0.00071 -0.00071 2.15393 R18 2.63947 -0.00199 0.00000 -0.00424 -0.00453 2.63494 R19 2.24619 -0.00434 0.00000 0.00035 0.00035 2.24654 R20 2.83111 -0.00150 0.00000 -0.00358 -0.00347 2.82764 R21 2.63794 -0.00194 0.00000 -0.00376 -0.00404 2.63389 R22 2.24644 -0.00454 0.00000 -0.00020 -0.00020 2.24624 R23 2.83093 -0.00135 0.00000 -0.00273 -0.00262 2.82831 R24 2.03366 0.00078 0.00000 -0.00392 -0.00365 2.03001 R25 2.59998 0.00423 0.00000 -0.00255 -0.00229 2.59769 R26 2.03380 0.00090 0.00000 -0.00359 -0.00336 2.03044 A1 2.00448 0.00036 0.00000 0.01350 0.01394 2.01842 A2 2.02258 -0.00028 0.00000 0.00861 0.00909 2.03167 A3 2.24840 -0.00012 0.00000 -0.02207 -0.02304 2.22537 A4 2.00402 0.00033 0.00000 0.01338 0.01382 2.01785 A5 2.24916 -0.00001 0.00000 -0.02146 -0.02243 2.22673 A6 2.02258 -0.00036 0.00000 0.00805 0.00853 2.03112 A7 2.10682 0.00032 0.00000 0.00621 0.00621 2.11303 A8 2.01489 0.00292 0.00000 0.02352 0.02338 2.03827 A9 1.83355 -0.00179 0.00000 -0.01614 -0.01648 1.81707 A10 2.21934 -0.00009 0.00000 0.00526 0.00395 2.22329 A11 1.97744 -0.00011 0.00000 0.00631 0.00487 1.98231 A12 1.27749 -0.00127 0.00000 -0.02062 -0.01982 1.25767 A13 1.85987 -0.00156 0.00000 -0.00765 -0.00708 1.85279 A14 1.73499 -0.00413 0.00000 -0.04405 -0.04355 1.69143 A15 2.10604 0.00036 0.00000 0.00735 0.00737 2.11341 A16 2.01198 0.00300 0.00000 0.02364 0.02350 2.03548 A17 1.83492 -0.00183 0.00000 -0.01629 -0.01667 1.81825 A18 2.21144 -0.00010 0.00000 0.00590 0.00458 2.21601 A19 1.97767 -0.00015 0.00000 0.00582 0.00434 1.98201 A20 1.26918 -0.00144 0.00000 -0.02385 -0.02301 1.24617 A21 1.86429 -0.00147 0.00000 -0.00606 -0.00544 1.85885 A22 1.75567 -0.00408 0.00000 -0.04292 -0.04243 1.71325 A23 2.14668 -0.00012 0.00000 -0.00123 -0.00134 2.14534 A24 1.86074 -0.00205 0.00000 -0.00391 -0.00370 1.85704 A25 2.27577 0.00218 0.00000 0.00515 0.00504 2.28081 A26 2.14776 -0.00016 0.00000 -0.00122 -0.00134 2.14643 A27 1.86094 -0.00208 0.00000 -0.00425 -0.00403 1.85691 A28 2.27446 0.00223 0.00000 0.00550 0.00539 2.27985 A29 1.93150 0.00434 0.00000 0.00662 0.00650 1.93799 A30 1.77500 -0.00271 0.00000 -0.03089 -0.03031 1.74469 A31 1.95701 -0.00009 0.00000 -0.00661 -0.00724 1.94977 A32 2.16587 -0.00102 0.00000 -0.00383 -0.00445 2.16142 A33 1.36028 -0.00107 0.00000 -0.01575 -0.01442 1.34587 A34 1.90500 -0.00142 0.00000 -0.03481 -0.03550 1.86950 A35 2.04474 0.00029 0.00000 0.01613 0.01489 2.05963 A36 1.88287 0.00004 0.00000 0.00159 0.00141 1.88428 A37 2.07008 0.00303 0.00000 0.03243 0.03183 2.10191 A38 1.79549 -0.00288 0.00000 -0.03401 -0.03342 1.76208 A39 1.95450 0.00005 0.00000 -0.00420 -0.00490 1.94961 A40 2.19434 -0.00122 0.00000 -0.00803 -0.00862 2.18572 A41 1.88168 -0.00123 0.00000 -0.03182 -0.03259 1.84909 A42 1.36134 -0.00101 0.00000 -0.01443 -0.01313 1.34822 A43 1.88365 -0.00006 0.00000 0.00132 0.00112 1.88477 A44 2.04158 0.00036 0.00000 0.01660 0.01533 2.05691 A45 2.06669 0.00314 0.00000 0.03331 0.03269 2.09938 A46 3.13842 0.00060 0.00000 0.00596 0.00596 3.14438 A47 3.13685 0.00064 0.00000 0.00626 0.00626 3.14311 A48 3.14534 -0.00006 0.00000 -0.00299 -0.00299 3.14235 A49 3.13919 0.00006 0.00000 0.00296 0.00296 3.14215 D1 0.00146 0.00001 0.00000 -0.00023 -0.00022 0.00124 D2 3.00560 -0.00041 0.00000 0.00054 0.00017 3.00577 D3 -2.99990 0.00036 0.00000 -0.00169 -0.00133 -3.00123 D4 0.00424 -0.00005 0.00000 -0.00093 -0.00093 0.00331 D5 2.30354 0.00645 0.00000 0.10971 0.10990 2.41344 D6 -0.18152 0.00152 0.00000 0.05043 0.04999 -0.13153 D7 -2.22455 0.00305 0.00000 0.05790 0.05736 -2.16719 D8 -2.38057 0.00487 0.00000 0.08893 0.08941 -2.29116 D9 -0.97950 0.00614 0.00000 0.11148 0.11131 -0.86819 D10 2.81863 0.00120 0.00000 0.05221 0.05140 2.87003 D11 0.77560 0.00274 0.00000 0.05967 0.05877 0.83437 D12 0.61958 0.00456 0.00000 0.09070 0.09082 0.71040 D13 0.98828 -0.00625 0.00000 -0.11300 -0.11285 0.87543 D14 -2.81520 -0.00128 0.00000 -0.05343 -0.05260 -2.86780 D15 -0.76738 -0.00268 0.00000 -0.05887 -0.05791 -0.82528 D16 -0.59383 -0.00446 0.00000 -0.08906 -0.08923 -0.68307 D17 -2.29199 -0.00662 0.00000 -0.11192 -0.11213 -2.40411 D18 0.18772 -0.00165 0.00000 -0.05234 -0.05188 0.13584 D19 2.23554 -0.00306 0.00000 -0.05778 -0.05719 2.17836 D20 2.40909 -0.00483 0.00000 -0.08797 -0.08851 2.32058 D21 1.36644 -0.00358 0.00000 -0.07279 -0.07234 1.29410 D22 -0.65188 -0.00192 0.00000 -0.05350 -0.05348 -0.70536 D23 -0.77975 -0.00523 0.00000 -0.08768 -0.08722 -0.86696 D24 -2.79807 -0.00357 0.00000 -0.06838 -0.06836 -2.86643 D25 -1.40704 0.00365 0.00000 0.07461 0.07415 -1.33289 D26 0.60017 0.00218 0.00000 0.05684 0.05686 0.65703 D27 0.73877 0.00541 0.00000 0.09032 0.08983 0.82860 D28 2.74598 0.00393 0.00000 0.07255 0.07254 2.81852 D29 -3.04267 -0.00152 0.00000 -0.01491 -0.01525 -3.05792 D30 0.09588 -0.00152 0.00000 -0.01237 -0.01263 0.08325 D31 2.00012 -0.00033 0.00000 -0.01439 -0.01438 1.98574 D32 2.19717 -0.00211 0.00000 -0.04877 -0.04943 2.14774 D33 -2.45155 -0.00390 0.00000 -0.06038 -0.06061 -2.51216 D34 -0.06111 0.00105 0.00000 0.00713 0.00725 -0.05386 D35 -1.14482 -0.00034 0.00000 -0.01162 -0.01150 -1.15632 D36 -0.94778 -0.00212 0.00000 -0.04600 -0.04655 -0.99432 D37 0.68669 -0.00391 0.00000 -0.05760 -0.05773 0.62896 D38 3.07713 0.00104 0.00000 0.00990 0.01013 3.08726 D39 3.04239 0.00164 0.00000 0.01667 0.01698 3.05937 D40 -0.09234 0.00156 0.00000 0.01283 0.01308 -0.07926 D41 -2.01736 0.00025 0.00000 0.01256 0.01257 -2.00480 D42 -2.19939 0.00210 0.00000 0.04850 0.04903 -2.15036 D43 0.05128 -0.00114 0.00000 -0.00838 -0.00850 0.04279 D44 2.43423 0.00388 0.00000 0.05998 0.06021 2.49444 D45 1.13177 0.00017 0.00000 0.00839 0.00830 1.14007 D46 0.94974 0.00202 0.00000 0.04432 0.04476 0.99451 D47 -3.08277 -0.00122 0.00000 -0.01256 -0.01277 -3.09553 D48 -0.69982 0.00381 0.00000 0.05580 0.05594 -0.64388 D49 0.02957 -0.00013 0.00000 -0.00210 -0.00215 0.02742 D50 0.48224 0.00057 0.00000 0.00320 0.00259 0.48483 D51 -1.93441 0.00332 0.00000 0.04000 0.03945 -1.89496 D52 1.97848 -0.00037 0.00000 -0.02081 -0.02203 1.95645 D53 -0.42733 -0.00082 0.00000 -0.00781 -0.00722 -0.43455 D54 0.02534 -0.00011 0.00000 -0.00250 -0.00248 0.02286 D55 -2.39131 0.00264 0.00000 0.03429 0.03438 -2.35693 D56 1.52158 -0.00105 0.00000 -0.02652 -0.02710 1.49448 D57 1.96993 -0.00339 0.00000 -0.04134 -0.04084 1.92909 D58 2.42260 -0.00268 0.00000 -0.03603 -0.03611 2.38649 D59 0.00595 0.00007 0.00000 0.00076 0.00076 0.00670 D60 -2.36435 -0.00362 0.00000 -0.06005 -0.06072 -2.42507 D61 -1.93550 0.00024 0.00000 0.01888 0.02005 -1.91544 D62 -1.48283 0.00095 0.00000 0.02419 0.02479 -1.45804 D63 2.38371 0.00370 0.00000 0.06098 0.06165 2.44536 D64 0.01341 0.00001 0.00000 0.00018 0.00018 0.01359 Item Value Threshold Converged? Maximum Force 0.010000 0.000450 NO RMS Force 0.003069 0.000300 NO Maximum Displacement 0.294849 0.001800 NO RMS Displacement 0.072460 0.001200 NO Predicted change in Energy=-1.564594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696867 -1.354272 0.378835 2 1 0 1.165144 -2.030749 1.068923 3 6 0 -0.683367 -1.347575 0.392333 4 1 0 -1.144043 -2.018884 1.092546 5 6 0 1.538992 -0.489786 -0.305190 6 1 0 1.394889 -0.286577 -1.355176 7 6 0 -1.531841 -0.478004 -0.277344 8 1 0 -1.411899 -0.284325 -1.331896 9 6 0 -2.896506 -0.449290 0.158707 10 7 0 -3.982497 -0.429445 0.504276 11 6 0 2.913221 -0.473592 0.098165 12 7 0 4.007290 -0.461583 0.417598 13 6 0 -1.135235 1.790798 1.566772 14 6 0 1.162727 1.756548 1.588470 15 8 0 0.007147 1.807783 2.366079 16 8 0 2.255861 1.841584 2.047537 17 8 0 -2.233267 1.910073 2.006534 18 6 0 -0.663292 1.603369 0.159250 19 1 0 -1.195001 2.112469 -0.623109 20 6 0 0.711214 1.588538 0.171449 21 1 0 1.265426 2.097310 -0.595665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073837 0.000000 3 C 1.380316 2.083625 0.000000 4 H 2.083277 2.309339 1.073862 0.000000 5 C 1.387227 2.098217 2.482179 3.389762 0.000000 6 H 2.152673 2.995192 2.915245 3.929175 1.079134 7 C 2.483053 3.390749 1.387274 2.097927 3.070981 8 H 2.918609 3.931295 2.152725 2.993052 3.131149 9 C 3.712113 4.452697 2.399893 2.531167 4.459875 10 N 4.771528 5.420443 3.426332 3.305933 5.580834 11 C 2.401374 2.534340 3.712926 4.454000 1.432293 12 N 3.428891 3.311237 4.773665 5.423741 2.572103 13 C 3.828741 4.488186 3.381254 3.839095 3.982059 14 C 3.370080 3.822767 3.804522 4.452080 2.962016 15 O 3.797821 4.214012 3.785336 4.194104 3.842011 16 O 3.927916 4.140327 4.642144 5.232072 3.388880 17 O 4.678786 5.287569 3.952228 4.178335 5.033222 18 C 3.262803 4.168632 2.960202 3.771323 3.073606 19 H 4.074475 5.059596 3.642087 4.473717 3.787812 20 C 2.950142 3.756427 3.257975 4.159794 2.287319 21 H 3.631298 4.452165 4.079358 5.059511 2.617686 6 7 8 9 10 6 H 0.000000 7 C 3.124758 0.000000 8 H 2.806886 1.078878 0.000000 9 C 4.553504 1.432926 2.110253 0.000000 10 N 5.691595 2.572742 3.162366 1.139819 0.000000 11 C 2.110096 4.460896 4.559337 5.810093 6.907807 12 N 3.161960 5.582578 5.697346 6.908659 7.990321 13 C 4.388029 2.950513 3.575606 3.178478 3.763679 14 C 3.590726 3.966760 4.395726 4.836044 5.694503 15 O 4.489979 3.818507 4.479468 4.289298 4.938497 16 O 4.104729 5.013207 5.421487 5.946653 6.815888 17 O 5.412013 3.378019 4.078620 3.069356 3.284802 18 C 3.178284 2.297195 2.519388 3.033258 3.907492 19 H 3.605395 2.635064 2.508794 3.173163 3.937315 20 C 2.512778 3.082743 3.205506 4.143495 5.119955 21 H 2.505301 3.815530 3.658181 4.937199 5.927483 11 12 13 14 15 11 C 0.000000 12 N 1.139811 0.000000 13 C 4.865620 5.730566 0.000000 14 C 3.202930 3.792437 2.298320 0.000000 15 O 4.335132 4.994771 1.394352 1.393795 0.000000 16 O 3.097130 3.320961 3.425383 1.188661 2.271415 17 O 5.984151 6.862508 1.188819 3.425073 2.271386 18 C 4.136296 5.113228 1.496322 2.323894 2.315463 19 H 4.907691 5.896834 2.214187 3.252176 3.236238 20 C 3.017711 3.889434 2.323189 1.496676 2.315206 21 H 3.131479 3.884900 3.245498 2.212942 3.230947 16 17 18 19 20 16 O 0.000000 17 O 4.489838 0.000000 18 C 3.484800 2.443634 0.000000 19 H 4.371977 2.834428 1.074236 0.000000 20 C 2.443291 3.484378 1.374640 2.130606 0.000000 21 H 2.834232 4.364327 2.129279 2.460627 1.074460 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.709952 -1.763748 -0.630546 2 1 0 -1.178919 -1.975000 -1.573186 3 6 0 0.670336 -1.771216 -0.634985 4 1 0 1.130378 -1.986389 -1.581157 5 6 0 -1.549087 -1.369663 0.401417 6 1 0 -1.413079 -1.745051 1.403972 7 6 0 1.521811 -1.390077 0.391782 8 1 0 1.393653 -1.772112 1.392583 9 6 0 2.890941 -1.158496 0.038046 10 7 0 3.980436 -0.977518 -0.243794 11 6 0 -2.919010 -1.125683 0.061936 12 7 0 -4.009678 -0.933079 -0.207353 13 6 0 1.168701 1.512649 -0.001944 14 6 0 -1.129175 1.528363 -0.044291 15 8 0 0.034508 1.960084 -0.678423 16 8 0 -2.216718 1.856000 -0.394747 17 8 0 2.272273 1.827371 -0.312379 18 6 0 0.680856 0.626657 1.100783 19 1 0 1.210474 0.646060 2.035187 20 6 0 -0.693543 0.640478 1.079063 21 1 0 -1.249580 0.683442 1.997454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0119448 0.5036787 0.3718663 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 910.9198956520 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.517106723 A.U. after 16 cycles Convg = 0.7686D-08 -V/T = 2.0025 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 -0.001608886 -0.003802910 0.000448090 2 1 -0.000577667 0.005227766 0.005520213 3 6 0.001634098 -0.003795456 0.000303745 4 1 0.000747881 0.005304477 0.005585720 5 6 -0.002736303 0.003249295 -0.005791592 6 1 -0.006483895 0.009024529 0.007297931 7 6 0.002021463 0.002542781 -0.005723694 8 1 0.006956829 0.009334807 0.006945989 9 6 0.000063830 0.001890310 -0.004387470 10 7 0.000268999 -0.000138906 -0.000244657 11 6 0.000243995 0.001908082 -0.004010757 12 7 -0.000248693 -0.000138005 -0.000235805 13 6 -0.002339441 -0.008311656 0.003275432 14 6 0.001792123 -0.008091227 0.003126368 15 8 0.000064007 -0.002378800 -0.002512345 16 8 -0.003987736 0.001718254 -0.001166555 17 8 0.004321287 0.001906698 -0.001264060 18 6 -0.007768063 0.003916509 -0.003773536 19 1 -0.005311157 -0.011511331 0.000919174 20 6 0.007820109 0.003925738 -0.005097586 21 1 0.005127218 -0.011780957 0.000785395 ------------------------------------------------------------------- Cartesian Forces: Max 0.011780957 RMS 0.004697768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007512024 RMS 0.002368407 Search for a saddle point. Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05931 0.00022 0.00124 0.00456 0.00696 Eigenvalues --- 0.00719 0.01037 0.01062 0.01935 0.02019 Eigenvalues --- 0.02059 0.02144 0.02380 0.02634 0.03199 Eigenvalues --- 0.03606 0.03948 0.04825 0.04876 0.06240 Eigenvalues --- 0.08446 0.09180 0.09564 0.10210 0.10247 Eigenvalues --- 0.10979 0.11766 0.12423 0.12477 0.12901 Eigenvalues --- 0.14011 0.14857 0.15513 0.15845 0.17655 Eigenvalues --- 0.18526 0.21386 0.23074 0.23254 0.24367 Eigenvalues --- 0.25742 0.28051 0.29037 0.30655 0.32156 Eigenvalues --- 0.34795 0.35316 0.39921 0.40352 0.40827 Eigenvalues --- 0.47147 0.50491 0.55264 0.63175 0.66169 Eigenvalues --- 1.44166 1.44201 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.47476 -0.45252 -0.25338 -0.23212 0.20443 D5 D13 D9 R15 R10 1 -0.20202 0.17598 -0.17331 -0.16251 -0.14541 RFO step: Lambda0=1.320106724D-04 Lambda=-2.15646189D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.08265607 RMS(Int)= 0.00243295 Iteration 2 RMS(Cart)= 0.00397517 RMS(Int)= 0.00071825 Iteration 3 RMS(Cart)= 0.00000761 RMS(Int)= 0.00071824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02926 0.00000 0.00000 -0.00111 -0.00111 2.02815 R2 2.60842 -0.00260 0.00000 -0.00067 -0.00056 2.60786 R3 2.62148 0.00179 0.00000 -0.00573 -0.00567 2.61581 R4 2.02930 0.00001 0.00000 -0.00109 -0.00109 2.02821 R5 2.62157 0.00178 0.00000 -0.00603 -0.00596 2.61561 R6 2.03927 -0.00084 0.00000 -0.00392 -0.00319 2.03607 R7 2.70664 -0.00118 0.00000 0.00200 0.00200 2.70864 R8 4.32241 -0.00516 0.00000 -0.07641 -0.07641 4.24600 R9 4.94671 -0.00701 0.00000 -0.11868 -0.11818 4.82853 R10 4.74846 -0.00749 0.00000 -0.12053 -0.12150 4.62696 R11 2.03878 -0.00080 0.00000 -0.00353 -0.00260 2.03618 R12 2.70784 -0.00169 0.00000 -0.00207 -0.00207 2.70577 R13 4.34107 -0.00493 0.00000 -0.07412 -0.07409 4.26698 R14 4.97955 -0.00685 0.00000 -0.11887 -0.11847 4.86108 R15 4.76095 -0.00751 0.00000 -0.12460 -0.12570 4.63526 R16 2.15395 -0.00033 0.00000 -0.00041 -0.00041 2.15354 R17 2.15393 -0.00031 0.00000 -0.00036 -0.00036 2.15357 R18 2.63494 -0.00094 0.00000 -0.00155 -0.00184 2.63310 R19 2.24654 -0.00427 0.00000 -0.00461 -0.00461 2.24194 R20 2.82764 -0.00078 0.00000 -0.00177 -0.00167 2.82596 R21 2.63389 -0.00102 0.00000 -0.00244 -0.00271 2.63118 R22 2.24624 -0.00399 0.00000 -0.00383 -0.00383 2.24241 R23 2.82831 -0.00075 0.00000 -0.00151 -0.00140 2.82691 R24 2.03001 0.00021 0.00000 -0.00423 -0.00382 2.02619 R25 2.59769 0.00226 0.00000 -0.00005 0.00018 2.59787 R26 2.03044 0.00020 0.00000 -0.00450 -0.00420 2.02623 A1 2.01842 0.00057 0.00000 0.01971 0.02031 2.03873 A2 2.03167 0.00017 0.00000 0.01415 0.01483 2.04650 A3 2.22537 -0.00076 0.00000 -0.03341 -0.03477 2.19060 A4 2.01785 0.00056 0.00000 0.01983 0.02042 2.03827 A5 2.22673 -0.00078 0.00000 -0.03357 -0.03490 2.19183 A6 2.03112 0.00019 0.00000 0.01411 0.01478 2.04590 A7 2.11303 -0.00015 0.00000 0.00130 0.00180 2.11483 A8 2.03827 0.00177 0.00000 0.02099 0.02107 2.05934 A9 1.81707 -0.00097 0.00000 -0.01486 -0.01549 1.80158 A10 2.22329 0.00017 0.00000 0.00574 0.00371 2.22700 A11 1.98231 0.00008 0.00000 0.00254 0.00120 1.98352 A12 1.25767 -0.00052 0.00000 -0.00536 -0.00447 1.25320 A13 1.85279 -0.00089 0.00000 -0.00408 -0.00329 1.84950 A14 1.69143 -0.00285 0.00000 -0.04494 -0.04419 1.64724 A15 2.11341 -0.00017 0.00000 0.00084 0.00146 2.11487 A16 2.03548 0.00183 0.00000 0.02223 0.02228 2.05775 A17 1.81825 -0.00098 0.00000 -0.01465 -0.01541 1.80284 A18 2.21601 0.00021 0.00000 0.00779 0.00563 2.22165 A19 1.98201 0.00010 0.00000 0.00350 0.00199 1.98401 A20 1.24617 -0.00067 0.00000 -0.00902 -0.00802 1.23816 A21 1.85885 -0.00085 0.00000 -0.00389 -0.00300 1.85585 A22 1.71325 -0.00286 0.00000 -0.04647 -0.04570 1.66755 A23 2.14534 -0.00019 0.00000 -0.00181 -0.00191 2.14343 A24 1.85704 -0.00100 0.00000 -0.00252 -0.00233 1.85471 A25 2.28081 0.00119 0.00000 0.00433 0.00423 2.28504 A26 2.14643 -0.00024 0.00000 -0.00197 -0.00209 2.14433 A27 1.85691 -0.00095 0.00000 -0.00203 -0.00181 1.85510 A28 2.27985 0.00119 0.00000 0.00402 0.00390 2.28375 A29 1.93799 0.00212 0.00000 0.00369 0.00362 1.94162 A30 1.74469 -0.00167 0.00000 -0.02490 -0.02397 1.72072 A31 1.94977 -0.00031 0.00000 -0.01194 -0.01296 1.93681 A32 2.16142 -0.00050 0.00000 0.00175 0.00077 2.16219 A33 1.34587 -0.00046 0.00000 -0.00659 -0.00490 1.34097 A34 1.86950 -0.00169 0.00000 -0.04809 -0.04905 1.82044 A35 2.05963 0.00040 0.00000 0.01483 0.01349 2.07312 A36 1.88428 -0.00001 0.00000 0.00090 0.00078 1.88506 A37 2.10191 0.00192 0.00000 0.02982 0.02932 2.13123 A38 1.76208 -0.00180 0.00000 -0.02853 -0.02759 1.73448 A39 1.94961 -0.00022 0.00000 -0.01069 -0.01184 1.93777 A40 2.18572 -0.00071 0.00000 -0.00433 -0.00522 2.18050 A41 1.84909 -0.00150 0.00000 -0.04419 -0.04524 1.80385 A42 1.34822 -0.00039 0.00000 -0.00460 -0.00302 1.34520 A43 1.88477 -0.00008 0.00000 0.00032 0.00011 1.88488 A44 2.05691 0.00047 0.00000 0.01580 0.01444 2.07135 A45 2.09938 0.00197 0.00000 0.03055 0.03009 2.12947 A46 3.14438 0.00043 0.00000 0.00619 0.00619 3.15057 A47 3.14311 0.00044 0.00000 0.00646 0.00646 3.14957 A48 3.14235 -0.00007 0.00000 -0.00314 -0.00314 3.13921 A49 3.14215 0.00006 0.00000 0.00311 0.00311 3.14525 D1 0.00124 0.00000 0.00000 -0.00033 -0.00033 0.00090 D2 3.00577 -0.00023 0.00000 0.00468 0.00404 3.00981 D3 -3.00123 0.00019 0.00000 -0.00590 -0.00529 -3.00652 D4 0.00331 -0.00004 0.00000 -0.00089 -0.00092 0.00239 D5 2.41344 0.00496 0.00000 0.10824 0.10836 2.52181 D6 -0.13153 0.00184 0.00000 0.06239 0.06195 -0.06958 D7 -2.16719 0.00267 0.00000 0.06650 0.06572 -2.10147 D8 -2.29116 0.00422 0.00000 0.10524 0.10575 -2.18541 D9 -0.86819 0.00479 0.00000 0.11419 0.11370 -0.75449 D10 2.87003 0.00167 0.00000 0.06834 0.06728 2.93731 D11 0.83437 0.00250 0.00000 0.07245 0.07105 0.90542 D12 0.71040 0.00406 0.00000 0.11119 0.11108 0.82148 D13 0.87543 -0.00493 0.00000 -0.11808 -0.11758 0.75785 D14 -2.86780 -0.00172 0.00000 -0.06929 -0.06814 -2.93593 D15 -0.82528 -0.00246 0.00000 -0.07227 -0.07075 -0.89604 D16 -0.68307 -0.00400 0.00000 -0.11085 -0.11088 -0.79395 D17 -2.40411 -0.00514 0.00000 -0.11269 -0.11283 -2.51695 D18 0.13584 -0.00193 0.00000 -0.06389 -0.06339 0.07245 D19 2.17836 -0.00267 0.00000 -0.06688 -0.06601 2.11235 D20 2.32058 -0.00421 0.00000 -0.10545 -0.10614 2.21444 D21 1.29410 -0.00325 0.00000 -0.08695 -0.08631 1.20779 D22 -0.70536 -0.00212 0.00000 -0.06809 -0.06802 -0.77338 D23 -0.86696 -0.00435 0.00000 -0.10146 -0.10097 -0.96793 D24 -2.86643 -0.00322 0.00000 -0.08259 -0.08268 -2.94910 D25 -1.33289 0.00332 0.00000 0.08985 0.08922 -1.24367 D26 0.65703 0.00234 0.00000 0.07366 0.07366 0.73069 D27 0.82860 0.00451 0.00000 0.10592 0.10539 0.93398 D28 2.81852 0.00353 0.00000 0.08972 0.08983 2.90835 D29 -3.05792 -0.00102 0.00000 -0.00747 -0.00802 -3.06594 D30 0.08325 -0.00091 0.00000 -0.00362 -0.00403 0.07922 D31 1.98574 -0.00051 0.00000 -0.02248 -0.02268 1.96306 D32 2.14774 -0.00238 0.00000 -0.06779 -0.06878 2.07895 D33 -2.51216 -0.00300 0.00000 -0.06519 -0.06543 -2.57759 D34 -0.05386 0.00059 0.00000 0.00173 0.00197 -0.05189 D35 -1.15632 -0.00040 0.00000 -0.01822 -0.01825 -1.17457 D36 -0.99432 -0.00227 0.00000 -0.06353 -0.06435 -1.05867 D37 0.62896 -0.00288 0.00000 -0.06093 -0.06099 0.56797 D38 3.08726 0.00070 0.00000 0.00599 0.00641 3.09367 D39 3.05937 0.00112 0.00000 0.00955 0.01006 3.06944 D40 -0.07926 0.00094 0.00000 0.00410 0.00450 -0.07475 D41 -2.00480 0.00046 0.00000 0.02204 0.02230 -1.98249 D42 -2.15036 0.00237 0.00000 0.06779 0.06856 -2.08180 D43 0.04279 -0.00066 0.00000 -0.00309 -0.00332 0.03947 D44 2.49444 0.00296 0.00000 0.06476 0.06502 2.55946 D45 1.14007 0.00027 0.00000 0.01603 0.01615 1.15622 D46 0.99451 0.00217 0.00000 0.06178 0.06240 1.05691 D47 -3.09553 -0.00085 0.00000 -0.00910 -0.00948 -3.10501 D48 -0.64388 0.00277 0.00000 0.05875 0.05886 -0.58502 D49 0.02742 -0.00012 0.00000 -0.00341 -0.00347 0.02395 D50 0.48483 0.00003 0.00000 -0.00395 -0.00472 0.48010 D51 -1.89496 0.00217 0.00000 0.03543 0.03458 -1.86038 D52 1.95645 -0.00083 0.00000 -0.02705 -0.02861 1.92784 D53 -0.43455 -0.00028 0.00000 -0.00372 -0.00291 -0.43746 D54 0.02286 -0.00014 0.00000 -0.00426 -0.00416 0.01869 D55 -2.35693 0.00201 0.00000 0.03513 0.03514 -2.32179 D56 1.49448 -0.00099 0.00000 -0.02736 -0.02805 1.46643 D57 1.92909 -0.00224 0.00000 -0.03800 -0.03721 1.89187 D58 2.38649 -0.00209 0.00000 -0.03854 -0.03846 2.34803 D59 0.00670 0.00005 0.00000 0.00085 0.00084 0.00754 D60 -2.42507 -0.00295 0.00000 -0.06164 -0.06235 -2.48742 D61 -1.91544 0.00072 0.00000 0.02350 0.02501 -1.89043 D62 -1.45804 0.00087 0.00000 0.02296 0.02376 -1.43428 D63 2.44536 0.00301 0.00000 0.06234 0.06306 2.50842 D64 0.01359 0.00001 0.00000 -0.00015 -0.00013 0.01346 Item Value Threshold Converged? Maximum Force 0.007512 0.000450 NO RMS Force 0.002368 0.000300 NO Maximum Displacement 0.381546 0.001800 NO RMS Displacement 0.082721 0.001200 NO Predicted change in Energy=-1.333050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697093 -1.306678 0.473158 2 1 0 1.185181 -1.923596 1.203258 3 6 0 -0.682855 -1.300559 0.485859 4 1 0 -1.162443 -1.912681 1.225614 5 6 0 1.497814 -0.478008 -0.293807 6 1 0 1.266351 -0.279183 -1.327141 7 6 0 -1.491519 -0.467357 -0.267551 8 1 0 -1.280177 -0.275168 -1.306498 9 6 0 -2.885692 -0.416130 0.054617 10 7 0 -3.997484 -0.381045 0.302371 11 6 0 2.900356 -0.438408 -0.000889 12 7 0 4.017445 -0.410509 0.222875 13 6 0 -1.134613 1.726722 1.576947 14 6 0 1.164235 1.691237 1.594281 15 8 0 0.009647 1.718558 2.371998 16 8 0 2.254700 1.751784 2.058303 17 8 0 -2.228495 1.824507 2.025680 18 6 0 -0.664081 1.588722 0.164190 19 1 0 -1.223534 2.067268 -0.615326 20 6 0 0.710539 1.573864 0.173643 21 1 0 1.289362 2.051047 -0.592485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073248 0.000000 3 C 1.380020 2.095804 0.000000 4 H 2.095544 2.347756 1.073282 0.000000 5 C 1.384226 2.104439 2.457598 3.382882 0.000000 6 H 2.149623 3.018874 2.851242 3.883801 1.077444 7 C 2.458279 3.383583 1.384121 2.103995 2.989467 8 H 2.853206 3.885123 2.149597 3.017764 2.963768 9 C 3.715455 4.490416 2.412608 2.565246 4.397767 10 N 4.788008 5.481886 3.444697 3.351976 5.528393 11 C 2.415156 2.568575 3.717476 4.492674 1.433350 12 N 3.448260 3.357425 4.791051 5.485731 2.572947 13 C 3.711471 4.341187 3.249460 3.656427 3.910272 14 C 3.234599 3.635980 3.686622 4.305527 2.895129 15 O 3.637339 4.001639 3.626589 3.984205 3.761125 16 O 3.780611 3.922167 4.518695 5.079226 3.328254 17 O 4.557819 5.135936 3.811311 3.967763 4.956508 18 C 3.214281 4.103146 2.907192 3.692534 3.025711 19 H 4.032013 5.003614 3.584300 4.385520 3.739993 20 C 2.896104 3.676631 3.209569 4.095204 2.246885 21 H 3.572212 4.362721 4.035558 5.002796 2.555148 6 7 8 9 10 6 H 0.000000 7 C 2.960403 0.000000 8 H 2.546615 1.077502 0.000000 9 C 4.378067 1.431830 2.109545 0.000000 10 N 5.511229 2.571405 3.159656 1.139603 0.000000 11 C 2.110514 4.400058 4.382707 5.786357 6.904741 12 N 3.160429 5.531042 5.515623 6.905190 8.015377 13 C 4.268725 2.888518 3.513261 3.158414 3.776673 14 C 3.525292 3.896020 4.272752 4.818036 5.710230 15 O 4.387927 3.741517 4.378347 4.279035 4.974816 16 O 4.069753 4.936430 5.284484 5.927752 6.835354 17 O 5.280233 3.324859 4.051092 3.055724 3.311129 18 C 3.072410 2.257989 2.452872 2.994493 3.874358 19 H 3.494573 2.572370 2.442936 3.062492 3.811982 20 C 2.448482 3.034847 3.093976 4.111827 5.099385 21 H 2.443403 3.765799 3.538873 4.892523 5.887833 11 12 13 14 15 11 C 0.000000 12 N 1.139621 0.000000 13 C 4.843380 5.739771 0.000000 14 C 3.177117 3.799855 2.299187 0.000000 15 O 4.317325 5.021364 1.393379 1.392359 0.000000 16 O 3.074750 3.339399 3.423416 1.186633 2.267106 17 O 5.960946 6.874385 1.186381 3.422642 2.267254 18 C 4.103866 5.090880 1.495435 2.323448 2.311966 19 H 4.864403 5.857459 2.220347 3.274935 3.250606 20 C 2.979094 3.856915 2.323190 1.495937 2.311915 21 H 3.023686 3.763842 3.269140 2.219699 3.245979 16 17 18 19 20 16 O 0.000000 17 O 4.483903 0.000000 18 C 3.483323 2.442975 0.000000 19 H 4.398401 2.836157 1.072212 0.000000 20 C 2.442956 3.482927 1.374733 2.146290 0.000000 21 H 2.836920 4.391062 2.145284 2.513052 1.072237 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.706156 -1.627389 -0.760931 2 1 0 -1.193768 -1.730349 -1.711455 3 6 0 0.673842 -1.633711 -0.765366 4 1 0 1.153953 -1.740269 -1.719344 5 6 0 -1.505446 -1.351290 0.334964 6 1 0 -1.281376 -1.760905 1.305992 7 6 0 1.483959 -1.367850 0.324964 8 1 0 1.265147 -1.780178 1.296107 9 6 0 2.881439 -1.165475 0.087834 10 7 0 3.995726 -1.013963 -0.096831 11 6 0 -2.904807 -1.137400 0.110174 12 7 0 -4.019486 -0.975355 -0.062940 13 6 0 1.165806 1.484999 0.003144 14 6 0 -1.133030 1.495782 -0.035526 15 8 0 0.028775 1.933656 -0.665715 16 8 0 -2.218583 1.817668 -0.390578 17 8 0 2.264636 1.800225 -0.314200 18 6 0 0.681129 0.594251 1.102226 19 1 0 1.238264 0.553683 2.017427 20 6 0 -0.693429 0.605491 1.083384 21 1 0 -1.274359 0.586417 1.984411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0502541 0.5039007 0.3783149 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.3502005566 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.530185173 A.U. after 16 cycles Convg = 0.5710D-08 -V/T = 2.0024 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 0.000170461 -0.003981938 0.000313380 2 1 -0.000457181 0.004500799 0.004003125 3 6 -0.000145180 -0.003900279 0.000343820 4 1 0.000596503 0.004543167 0.004039981 5 6 -0.001571184 0.003777224 -0.004424738 6 1 -0.004417278 0.005343693 0.005693028 7 6 0.002395643 0.003269638 -0.005024297 8 1 0.004703160 0.005494514 0.005670621 9 6 0.000996788 0.000993181 -0.003650711 10 7 0.000087807 0.000003477 -0.000038986 11 6 -0.001948375 0.000917951 -0.003636956 12 7 -0.000174732 -0.000010554 -0.000058615 13 6 0.002622799 -0.006161902 0.001000267 14 6 -0.002275580 -0.005761938 0.001086954 15 8 -0.000087310 -0.003052581 -0.001434535 16 8 0.000310846 0.001856130 0.000082659 17 8 -0.000623686 0.002119920 0.000208519 18 6 -0.007251067 0.003389804 -0.002508748 19 1 -0.003453351 -0.008188598 0.000978646 20 6 0.007150439 0.003173800 -0.003413935 21 1 0.003370475 -0.008325507 0.000770522 ------------------------------------------------------------------- Cartesian Forces: Max 0.008325507 RMS 0.003543343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004964983 RMS 0.001721719 Search for a saddle point. Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05886 0.00023 0.00126 0.00467 0.00697 Eigenvalues --- 0.00744 0.01036 0.01204 0.01931 0.01970 Eigenvalues --- 0.02051 0.02135 0.02374 0.02634 0.03157 Eigenvalues --- 0.03604 0.03933 0.04775 0.04835 0.06184 Eigenvalues --- 0.08212 0.09061 0.09469 0.10086 0.10108 Eigenvalues --- 0.10963 0.11747 0.12418 0.12469 0.12890 Eigenvalues --- 0.13941 0.14774 0.15505 0.15779 0.17489 Eigenvalues --- 0.18506 0.21366 0.23040 0.23251 0.24361 Eigenvalues --- 0.25740 0.27960 0.29004 0.30457 0.31978 Eigenvalues --- 0.34554 0.35108 0.39848 0.40346 0.40781 Eigenvalues --- 0.47036 0.50116 0.55211 0.63175 0.66230 Eigenvalues --- 1.44166 1.44201 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.48024 -0.45772 -0.26084 -0.23925 0.19939 D5 D13 R15 D9 R10 1 -0.19748 0.16989 -0.16883 -0.16763 -0.15140 RFO step: Lambda0=1.399030865D-04 Lambda=-1.49048323D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.09966162 RMS(Int)= 0.00360879 Iteration 2 RMS(Cart)= 0.00595822 RMS(Int)= 0.00105441 Iteration 3 RMS(Cart)= 0.00001626 RMS(Int)= 0.00105438 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02815 -0.00007 0.00000 -0.00152 -0.00152 2.02662 R2 2.60786 -0.00148 0.00000 -0.00014 -0.00012 2.60774 R3 2.61581 0.00137 0.00000 -0.00387 -0.00386 2.61195 R4 2.02821 -0.00007 0.00000 -0.00156 -0.00156 2.02665 R5 2.61561 0.00142 0.00000 -0.00455 -0.00453 2.61108 R6 2.03607 -0.00102 0.00000 -0.00380 -0.00282 2.03325 R7 2.70864 -0.00281 0.00000 -0.01680 -0.01680 2.69184 R8 4.24600 -0.00387 0.00000 -0.07379 -0.07392 4.17207 R9 4.82853 -0.00493 0.00000 -0.11152 -0.11067 4.71786 R10 4.62696 -0.00492 0.00000 -0.10329 -0.10466 4.52230 R11 2.03618 -0.00114 0.00000 -0.00452 -0.00337 2.03282 R12 2.70577 -0.00185 0.00000 -0.00935 -0.00935 2.69642 R13 4.26698 -0.00373 0.00000 -0.07050 -0.07068 4.19630 R14 4.86108 -0.00489 0.00000 -0.10988 -0.10911 4.75197 R15 4.63526 -0.00496 0.00000 -0.10205 -0.10350 4.53175 R16 2.15354 -0.00009 0.00000 -0.00027 -0.00027 2.15326 R17 2.15357 -0.00018 0.00000 -0.00041 -0.00041 2.15316 R18 2.63310 -0.00039 0.00000 -0.00288 -0.00340 2.62971 R19 2.24194 0.00083 0.00000 0.00616 0.00616 2.24809 R20 2.82596 -0.00069 0.00000 -0.00532 -0.00514 2.82083 R21 2.63118 -0.00034 0.00000 -0.00208 -0.00259 2.62859 R22 2.24241 0.00041 0.00000 0.00492 0.00492 2.24733 R23 2.82691 -0.00062 0.00000 -0.00434 -0.00414 2.82277 R24 2.02619 -0.00003 0.00000 -0.00550 -0.00496 2.02123 R25 2.59787 0.00154 0.00000 0.00305 0.00365 2.60152 R26 2.02623 0.00004 0.00000 -0.00544 -0.00500 2.02124 A1 2.03873 0.00067 0.00000 0.02671 0.02767 2.06640 A2 2.04650 0.00029 0.00000 0.01861 0.01973 2.06623 A3 2.19060 -0.00100 0.00000 -0.04567 -0.04788 2.14272 A4 2.03827 0.00064 0.00000 0.02670 0.02766 2.06594 A5 2.19183 -0.00099 0.00000 -0.04603 -0.04823 2.14360 A6 2.04590 0.00032 0.00000 0.01902 0.02012 2.06602 A7 2.11483 -0.00043 0.00000 -0.00536 -0.00465 2.11018 A8 2.05934 0.00110 0.00000 0.02526 0.02537 2.08471 A9 1.80158 -0.00053 0.00000 -0.01750 -0.01834 1.78324 A10 2.22700 0.00018 0.00000 0.00081 -0.00240 2.22460 A11 1.98352 0.00019 0.00000 0.00432 0.00270 1.98621 A12 1.25320 0.00022 0.00000 0.01386 0.01501 1.26821 A13 1.84950 -0.00070 0.00000 -0.01268 -0.01163 1.83787 A14 1.64724 -0.00205 0.00000 -0.05877 -0.05749 1.58976 A15 2.11487 -0.00047 0.00000 -0.00471 -0.00385 2.11102 A16 2.05775 0.00118 0.00000 0.02552 0.02561 2.08336 A17 1.80284 -0.00054 0.00000 -0.01721 -0.01822 1.78463 A18 2.22165 0.00018 0.00000 0.00302 -0.00048 2.22117 A19 1.98401 0.00020 0.00000 0.00409 0.00233 1.98634 A20 1.23816 0.00017 0.00000 0.01288 0.01415 1.25231 A21 1.85585 -0.00073 0.00000 -0.01350 -0.01233 1.84352 A22 1.66755 -0.00212 0.00000 -0.06105 -0.05969 1.60786 A23 2.14343 0.00024 0.00000 0.00000 -0.00023 2.14321 A24 1.85471 -0.00061 0.00000 -0.00080 -0.00041 1.85430 A25 2.28504 0.00038 0.00000 0.00077 0.00056 2.28560 A26 2.14433 0.00024 0.00000 -0.00016 -0.00041 2.14393 A27 1.85510 -0.00062 0.00000 -0.00104 -0.00062 1.85448 A28 2.28375 0.00038 0.00000 0.00117 0.00094 2.28469 A29 1.94162 0.00123 0.00000 0.00171 0.00157 1.94319 A30 1.72072 -0.00103 0.00000 -0.03052 -0.02912 1.69160 A31 1.93681 -0.00040 0.00000 -0.02040 -0.02225 1.91455 A32 2.16219 -0.00041 0.00000 -0.00721 -0.00924 2.15295 A33 1.34097 0.00014 0.00000 0.00970 0.01204 1.35301 A34 1.82044 -0.00159 0.00000 -0.06412 -0.06564 1.75480 A35 2.07312 0.00044 0.00000 0.01780 0.01590 2.08902 A36 1.88506 0.00005 0.00000 0.00003 -0.00027 1.88480 A37 2.13123 0.00096 0.00000 0.03041 0.02986 2.16109 A38 1.73448 -0.00112 0.00000 -0.03374 -0.03231 1.70217 A39 1.93777 -0.00033 0.00000 -0.01767 -0.01963 1.91815 A40 2.18050 -0.00054 0.00000 -0.01242 -0.01427 2.16623 A41 1.80385 -0.00144 0.00000 -0.05920 -0.06086 1.74299 A42 1.34520 0.00015 0.00000 0.01055 0.01278 1.35798 A43 1.88488 -0.00001 0.00000 -0.00063 -0.00099 1.88388 A44 2.07135 0.00047 0.00000 0.01803 0.01613 2.08747 A45 2.12947 0.00099 0.00000 0.03107 0.03061 2.16008 A46 3.15057 0.00002 0.00000 0.00185 0.00185 3.15242 A47 3.14957 0.00004 0.00000 0.00248 0.00248 3.15205 A48 3.13921 -0.00004 0.00000 -0.00338 -0.00338 3.13584 A49 3.14525 0.00003 0.00000 0.00334 0.00334 3.14860 D1 0.00090 0.00000 0.00000 -0.00035 -0.00037 0.00054 D2 3.00981 -0.00029 0.00000 -0.00127 -0.00239 3.00742 D3 -3.00652 0.00027 0.00000 0.00088 0.00191 -3.00461 D4 0.00239 -0.00002 0.00000 -0.00004 -0.00011 0.00228 D5 2.52181 0.00338 0.00000 0.12307 0.12322 2.64503 D6 -0.06958 0.00159 0.00000 0.07266 0.07209 0.00251 D7 -2.10147 0.00225 0.00000 0.08762 0.08671 -2.01476 D8 -2.18541 0.00346 0.00000 0.13884 0.13917 -2.04624 D9 -0.75449 0.00313 0.00000 0.12237 0.12149 -0.63300 D10 2.93731 0.00134 0.00000 0.07196 0.07036 3.00767 D11 0.90542 0.00200 0.00000 0.08692 0.08498 0.99040 D12 0.82148 0.00321 0.00000 0.13814 0.13744 0.95892 D13 0.75785 -0.00322 0.00000 -0.12398 -0.12311 0.63474 D14 -2.93593 -0.00132 0.00000 -0.07254 -0.07083 -3.00676 D15 -0.89604 -0.00199 0.00000 -0.08810 -0.08602 -0.98206 D16 -0.79395 -0.00321 0.00000 -0.14011 -0.13959 -0.93354 D17 -2.51695 -0.00349 0.00000 -0.12441 -0.12462 -2.64156 D18 0.07245 -0.00159 0.00000 -0.07297 -0.07233 0.00012 D19 2.11235 -0.00226 0.00000 -0.08853 -0.08753 2.02482 D20 2.21444 -0.00347 0.00000 -0.14055 -0.14110 2.07334 D21 1.20779 -0.00261 0.00000 -0.10871 -0.10776 1.10003 D22 -0.77338 -0.00193 0.00000 -0.08529 -0.08529 -0.85866 D23 -0.96793 -0.00326 0.00000 -0.12263 -0.12204 -1.08998 D24 -2.94910 -0.00258 0.00000 -0.09921 -0.09957 -3.04867 D25 -1.24367 0.00268 0.00000 0.11338 0.11243 -1.13124 D26 0.73069 0.00210 0.00000 0.09204 0.09211 0.82279 D27 0.93398 0.00339 0.00000 0.12718 0.12656 1.06055 D28 2.90835 0.00282 0.00000 0.10584 0.10623 3.01458 D29 -3.06594 -0.00053 0.00000 0.00006 -0.00069 -3.06662 D30 0.07922 -0.00034 0.00000 0.00817 0.00763 0.08686 D31 1.96306 -0.00063 0.00000 -0.03982 -0.04047 1.92259 D32 2.07895 -0.00235 0.00000 -0.10287 -0.10379 1.97517 D33 -2.57759 -0.00210 0.00000 -0.08159 -0.08199 -2.65958 D34 -0.05189 0.00024 0.00000 -0.00421 -0.00388 -0.05577 D35 -1.17457 -0.00041 0.00000 -0.03080 -0.03120 -1.20577 D36 -1.05867 -0.00213 0.00000 -0.09384 -0.09452 -1.15320 D37 0.56797 -0.00188 0.00000 -0.07256 -0.07273 0.49524 D38 3.09367 0.00046 0.00000 0.00481 0.00538 3.09905 D39 3.06944 0.00060 0.00000 0.00155 0.00225 3.07168 D40 -0.07475 0.00034 0.00000 -0.00868 -0.00814 -0.08289 D41 -1.98249 0.00062 0.00000 0.04028 0.04095 -1.94155 D42 -2.08180 0.00232 0.00000 0.10304 0.10370 -1.97810 D43 0.03947 -0.00025 0.00000 0.00565 0.00533 0.04479 D44 2.55946 0.00209 0.00000 0.08281 0.08323 2.64269 D45 1.15622 0.00033 0.00000 0.02892 0.02939 1.18561 D46 1.05691 0.00203 0.00000 0.09169 0.09215 1.14906 D47 -3.10501 -0.00053 0.00000 -0.00571 -0.00622 -3.11123 D48 -0.58502 0.00181 0.00000 0.07146 0.07167 -0.51334 D49 0.02395 -0.00011 0.00000 -0.00400 -0.00403 0.01992 D50 0.48010 -0.00030 0.00000 -0.01215 -0.01322 0.46689 D51 -1.86038 0.00136 0.00000 0.04399 0.04271 -1.81767 D52 1.92784 -0.00083 0.00000 -0.03012 -0.03225 1.89559 D53 -0.43746 0.00011 0.00000 0.00428 0.00536 -0.43210 D54 0.01869 -0.00008 0.00000 -0.00387 -0.00382 0.01487 D55 -2.32179 0.00158 0.00000 0.05226 0.05211 -2.26968 D56 1.46643 -0.00061 0.00000 -0.02184 -0.02286 1.44357 D57 1.89187 -0.00146 0.00000 -0.04885 -0.04762 1.84425 D58 2.34803 -0.00165 0.00000 -0.05700 -0.05681 2.29122 D59 0.00754 0.00001 0.00000 -0.00087 -0.00088 0.00667 D60 -2.48742 -0.00218 0.00000 -0.07497 -0.07584 -2.56326 D61 -1.89043 0.00073 0.00000 0.02573 0.02785 -1.86258 D62 -1.43428 0.00054 0.00000 0.01758 0.01867 -1.41561 D63 2.50842 0.00220 0.00000 0.07371 0.07460 2.58302 D64 0.01346 0.00001 0.00000 -0.00039 -0.00037 0.01309 Item Value Threshold Converged? Maximum Force 0.004965 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.458833 0.001800 NO RMS Displacement 0.099957 0.001200 NO Predicted change in Energy=-1.068021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698081 -1.248807 0.584449 2 1 0 1.212399 -1.786257 1.356949 3 6 0 -0.681815 -1.243068 0.596088 4 1 0 -1.187044 -1.776003 1.377681 5 6 0 1.442173 -0.468382 -0.280244 6 1 0 1.107656 -0.285504 -1.286387 7 6 0 -1.434661 -0.459074 -0.256986 8 1 0 -1.118041 -0.281848 -1.269664 9 6 0 -2.847670 -0.383124 -0.073604 10 7 0 -3.977896 -0.326391 0.059567 11 6 0 2.856546 -0.403557 -0.123946 12 7 0 3.989449 -0.353936 -0.012990 13 6 0 -1.132426 1.652115 1.589542 14 6 0 1.165069 1.616681 1.602636 15 8 0 0.011715 1.602159 2.380075 16 8 0 2.257835 1.650663 2.070604 17 8 0 -2.228511 1.724914 2.046205 18 6 0 -0.665222 1.578930 0.173714 19 1 0 -1.251746 2.025126 -0.601476 20 6 0 0.711339 1.563331 0.180469 21 1 0 1.314599 2.006420 -0.583586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072442 0.000000 3 C 1.379957 2.112347 0.000000 4 H 2.112072 2.399554 1.072457 0.000000 5 C 1.382183 2.114236 2.424752 3.372146 0.000000 6 H 2.143766 3.041457 2.768185 3.818965 1.075951 7 C 2.424929 3.372407 1.381723 2.113706 2.876943 8 H 2.769665 3.820117 2.143658 3.040674 2.751080 9 C 3.708745 4.527629 2.424648 2.608451 4.295663 10 N 4.794905 5.545590 3.462991 3.409935 5.432567 11 C 2.423890 2.609240 3.707186 4.526490 1.424459 12 N 3.462778 3.411787 4.793980 5.545477 2.563813 13 C 3.574397 4.168298 3.093879 3.435093 3.823764 14 C 3.076655 3.412124 3.549970 4.134410 2.823033 15 O 3.438513 3.737618 3.429126 3.722068 3.662055 16 O 3.612258 3.662603 4.380572 4.908092 3.268354 17 O 4.420938 4.964198 3.647468 3.713220 4.867940 18 C 3.165975 4.031128 2.853480 3.602417 2.972991 19 H 3.990849 4.943084 3.527048 4.286003 3.684830 20 C 2.841037 3.585374 3.160615 4.023471 2.207766 21 H 3.512962 4.261516 3.992051 4.940800 2.496585 6 7 8 9 10 6 H 0.000000 7 C 2.748303 0.000000 8 H 2.225763 1.075720 0.000000 9 C 4.138234 1.426882 2.105335 0.000000 10 N 5.260809 2.566293 3.153984 1.139458 0.000000 11 C 2.103288 4.293628 4.138215 5.704475 6.837341 12 N 3.151342 5.430613 5.260312 6.837450 7.967724 13 C 4.128354 2.821017 3.451881 3.138521 3.788405 14 C 3.459489 3.811241 4.131236 4.786552 5.710227 15 O 4.267002 3.646200 4.259862 4.258870 5.002106 16 O 4.042406 4.848009 5.127234 5.899161 6.843783 17 O 5.126204 3.271803 4.031777 3.052994 3.348871 18 C 2.958227 2.220586 2.398099 2.945149 3.823231 19 H 3.372669 2.514633 2.405510 2.936884 3.660396 20 C 2.393100 2.981074 2.975600 4.064453 5.057133 21 H 2.406174 3.707258 3.409488 4.826436 5.819464 11 12 13 14 15 11 C 0.000000 12 N 1.139405 0.000000 13 C 4.803512 5.729394 0.000000 14 C 3.150166 3.804038 2.297806 0.000000 15 O 4.287899 5.037403 1.391581 1.390988 0.000000 16 O 3.065016 3.370202 3.424222 1.189238 2.267858 17 O 5.924336 6.872040 1.189640 3.424158 2.268293 18 C 4.052370 5.043490 1.492718 2.322328 2.307989 19 H 4.796311 5.785878 2.225743 3.296352 3.265713 20 C 2.926300 3.802545 2.322248 1.493746 2.308516 21 H 2.897733 3.612711 3.291800 2.225718 3.262548 16 17 18 19 20 16 O 0.000000 17 O 4.487027 0.000000 18 C 3.485341 2.443647 0.000000 19 H 4.426894 2.838029 1.069589 0.000000 20 C 2.443745 3.485656 1.376665 2.162960 0.000000 21 H 2.839186 4.421388 2.162392 2.566476 1.069594 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.703458 -1.445000 -0.916508 2 1 0 -1.216181 -1.405474 -1.857616 3 6 0 0.676483 -1.450194 -0.920689 4 1 0 1.183346 -1.413989 -1.865116 5 6 0 -1.447629 -1.330122 0.242562 6 1 0 -1.119811 -1.791284 1.157732 7 6 0 1.429266 -1.343682 0.233057 8 1 0 1.105891 -1.805372 1.149269 9 6 0 2.844369 -1.190101 0.133607 10 7 0 3.976122 -1.078574 0.062461 11 6 0 -2.860022 -1.167333 0.154649 12 7 0 -3.991477 -1.047322 0.094242 13 6 0 1.161295 1.456595 0.021447 14 6 0 -1.136239 1.464012 -0.013096 15 8 0 0.023326 1.904636 -0.642467 16 8 0 -2.224749 1.785135 -0.368500 17 8 0 2.261728 1.775401 -0.298948 18 6 0 0.681763 0.554594 1.109863 19 1 0 1.265845 0.439564 1.998478 20 6 0 -0.694779 0.562890 1.093416 21 1 0 -1.300329 0.466509 1.969801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0838914 0.5090730 0.3885558 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 925.6118269801 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.540223579 A.U. after 16 cycles Convg = 0.5743D-08 -V/T = 2.0022 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 0.000666632 -0.003846691 -0.000285032 2 1 -0.000304845 0.003197582 0.002214246 3 6 -0.000723496 -0.003776816 -0.000105017 4 1 0.000385519 0.003235019 0.002241823 5 6 -0.004719646 0.003996398 -0.003203980 6 1 -0.001906509 0.001502232 0.003872289 7 6 0.002786071 0.003934722 -0.003288598 8 1 0.002052366 0.001678596 0.003785084 9 6 -0.000863099 0.000468248 -0.001968596 10 7 -0.000106894 -0.000030034 -0.000005443 11 6 0.002692426 0.000428449 -0.001720258 12 7 0.000251398 -0.000018850 0.000027432 13 6 -0.003204942 -0.003065958 0.002411505 14 6 0.002369794 -0.003082245 0.002152589 15 8 0.000037937 -0.003282615 -0.000776948 16 8 -0.003760531 0.001675566 -0.001502181 17 8 0.004515988 0.001564947 -0.001741330 18 6 -0.004698329 0.001960659 -0.001518603 19 1 -0.002108862 -0.004292203 0.000755508 20 6 0.004606522 0.002048038 -0.001934736 21 1 0.002032499 -0.004295045 0.000590247 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719646 RMS 0.002540318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004733543 RMS 0.001132423 Search for a saddle point. Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05834 0.00023 0.00122 0.00475 0.00696 Eigenvalues --- 0.00876 0.01033 0.01310 0.01905 0.01928 Eigenvalues --- 0.02039 0.02181 0.02367 0.02634 0.03097 Eigenvalues --- 0.03603 0.03913 0.04738 0.04788 0.06097 Eigenvalues --- 0.07873 0.08856 0.09301 0.09912 0.09964 Eigenvalues --- 0.10942 0.11717 0.12413 0.12459 0.12877 Eigenvalues --- 0.13834 0.14676 0.15490 0.15654 0.17276 Eigenvalues --- 0.18478 0.21346 0.22997 0.23269 0.24364 Eigenvalues --- 0.25726 0.27824 0.28956 0.30194 0.31733 Eigenvalues --- 0.34228 0.34831 0.39731 0.40338 0.40725 Eigenvalues --- 0.46907 0.49552 0.55174 0.63177 0.66409 Eigenvalues --- 1.44166 1.44201 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.48469 -0.46241 -0.26709 -0.24563 0.19454 D5 R15 D13 D9 R10 1 -0.19271 -0.17341 0.16388 -0.16163 -0.15636 RFO step: Lambda0=1.123780394D-04 Lambda=-6.59586507D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08380053 RMS(Int)= 0.00260614 Iteration 2 RMS(Cart)= 0.00410368 RMS(Int)= 0.00071706 Iteration 3 RMS(Cart)= 0.00000777 RMS(Int)= 0.00071705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02662 -0.00015 0.00000 -0.00200 -0.00200 2.02462 R2 2.60774 0.00026 0.00000 0.00421 0.00411 2.61185 R3 2.61195 0.00152 0.00000 -0.00297 -0.00307 2.60887 R4 2.02665 -0.00016 0.00000 -0.00192 -0.00192 2.02473 R5 2.61108 0.00158 0.00000 -0.00265 -0.00266 2.60842 R6 2.03325 -0.00142 0.00000 -0.00937 -0.00888 2.02437 R7 2.69184 0.00276 0.00000 0.02415 0.02415 2.71599 R8 4.17207 -0.00217 0.00000 -0.04443 -0.04469 4.12738 R9 4.71786 -0.00269 0.00000 -0.06197 -0.06115 4.65671 R10 4.52230 -0.00216 0.00000 -0.03924 -0.04006 4.48224 R11 2.03282 -0.00140 0.00000 -0.00686 -0.00600 2.02682 R12 2.69642 0.00073 0.00000 0.00763 0.00763 2.70405 R13 4.19630 -0.00220 0.00000 -0.05609 -0.05645 4.13985 R14 4.75197 -0.00279 0.00000 -0.07914 -0.07844 4.67352 R15 4.53175 -0.00222 0.00000 -0.05479 -0.05574 4.47602 R16 2.15326 0.00010 0.00000 0.00007 0.00007 2.15333 R17 2.15316 0.00025 0.00000 0.00033 0.00033 2.15349 R18 2.62971 -0.00018 0.00000 -0.00075 -0.00138 2.62832 R19 2.24809 -0.00473 0.00000 -0.01011 -0.01011 2.23799 R20 2.82083 -0.00027 0.00000 -0.00153 -0.00132 2.81950 R21 2.62859 -0.00027 0.00000 -0.00216 -0.00276 2.62582 R22 2.24733 -0.00400 0.00000 -0.00804 -0.00804 2.23929 R23 2.82277 -0.00028 0.00000 -0.00167 -0.00141 2.82136 R24 2.02123 0.00023 0.00000 -0.00447 -0.00412 2.01711 R25 2.60152 0.00174 0.00000 0.00709 0.00795 2.60947 R26 2.02124 0.00027 0.00000 -0.00550 -0.00533 2.01591 A1 2.06640 0.00036 0.00000 0.01953 0.02006 2.08646 A2 2.06623 0.00001 0.00000 0.01595 0.01664 2.08287 A3 2.14272 -0.00043 0.00000 -0.03887 -0.04059 2.10213 A4 2.06594 0.00035 0.00000 0.02006 0.02057 2.08651 A5 2.14360 -0.00045 0.00000 -0.03927 -0.04089 2.10271 A6 2.06602 0.00004 0.00000 0.01599 0.01659 2.08261 A7 2.11018 -0.00071 0.00000 -0.00632 -0.00620 2.10397 A8 2.08471 0.00081 0.00000 0.01645 0.01660 2.10131 A9 1.78324 -0.00058 0.00000 -0.01644 -0.01657 1.76667 A10 2.22460 -0.00020 0.00000 -0.00870 -0.01068 2.21392 A11 1.98621 0.00010 0.00000 -0.00222 -0.00254 1.98368 A12 1.26821 0.00074 0.00000 0.03300 0.03372 1.30193 A13 1.83787 -0.00012 0.00000 -0.00394 -0.00361 1.83426 A14 1.58976 -0.00097 0.00000 -0.03900 -0.03814 1.55162 A15 2.11102 -0.00071 0.00000 -0.00806 -0.00758 2.10343 A16 2.08336 0.00086 0.00000 0.01954 0.01964 2.10300 A17 1.78463 -0.00058 0.00000 -0.01573 -0.01616 1.76847 A18 2.22117 -0.00018 0.00000 -0.00422 -0.00678 2.21439 A19 1.98634 0.00009 0.00000 -0.00055 -0.00119 1.98515 A20 1.25231 0.00072 0.00000 0.03205 0.03294 1.28525 A21 1.84352 -0.00019 0.00000 -0.00840 -0.00789 1.83563 A22 1.60786 -0.00107 0.00000 -0.04825 -0.04725 1.56061 A23 2.14321 -0.00004 0.00000 -0.00086 -0.00093 2.14228 A24 1.85430 -0.00025 0.00000 -0.00037 -0.00025 1.85406 A25 2.28560 0.00029 0.00000 0.00120 0.00113 2.28673 A26 2.14393 -0.00005 0.00000 -0.00101 -0.00112 2.14281 A27 1.85448 -0.00021 0.00000 0.00056 0.00078 1.85526 A28 2.28469 0.00026 0.00000 0.00040 0.00029 2.28498 A29 1.94319 0.00075 0.00000 -0.00145 -0.00225 1.94094 A30 1.69160 -0.00052 0.00000 -0.03580 -0.03498 1.65662 A31 1.91455 -0.00004 0.00000 -0.01720 -0.01861 1.89595 A32 2.15295 -0.00050 0.00000 -0.02585 -0.02775 2.12520 A33 1.35301 0.00036 0.00000 0.02165 0.02328 1.37629 A34 1.75480 -0.00072 0.00000 -0.05226 -0.05338 1.70142 A35 2.08902 0.00017 0.00000 0.01243 0.01105 2.10007 A36 1.88480 -0.00015 0.00000 -0.00163 -0.00211 1.88268 A37 2.16109 0.00058 0.00000 0.02675 0.02635 2.18745 A38 1.70217 -0.00057 0.00000 -0.03954 -0.03876 1.66341 A39 1.91815 -0.00002 0.00000 -0.01913 -0.02068 1.89747 A40 2.16623 -0.00060 0.00000 -0.03391 -0.03542 2.13081 A41 1.74299 -0.00063 0.00000 -0.04691 -0.04825 1.69474 A42 1.35798 0.00038 0.00000 0.02328 0.02470 1.38267 A43 1.88388 -0.00016 0.00000 -0.00233 -0.00305 1.88084 A44 2.08747 0.00019 0.00000 0.01274 0.01128 2.09875 A45 2.16008 0.00059 0.00000 0.02829 0.02810 2.18818 A46 3.15242 0.00008 0.00000 0.00203 0.00203 3.15445 A47 3.15205 0.00004 0.00000 0.00202 0.00202 3.15408 A48 3.13584 0.00003 0.00000 -0.00318 -0.00318 3.13265 A49 3.14860 -0.00005 0.00000 0.00270 0.00270 3.15130 D1 0.00054 -0.00001 0.00000 -0.00122 -0.00129 -0.00075 D2 3.00742 -0.00055 0.00000 -0.02815 -0.02899 2.97843 D3 -3.00461 0.00054 0.00000 0.02672 0.02729 -2.97733 D4 0.00228 -0.00001 0.00000 -0.00022 -0.00042 0.00186 D5 2.64503 0.00172 0.00000 0.10121 0.10122 2.74624 D6 0.00251 0.00123 0.00000 0.08368 0.08347 0.08598 D7 -2.01476 0.00140 0.00000 0.09223 0.09185 -1.92291 D8 -2.04624 0.00208 0.00000 0.13719 0.13696 -1.90928 D9 -0.63300 0.00119 0.00000 0.07355 0.07297 -0.56003 D10 3.00767 0.00071 0.00000 0.05602 0.05521 3.06289 D11 0.99040 0.00087 0.00000 0.06457 0.06360 1.05400 D12 0.95892 0.00156 0.00000 0.10953 0.10871 1.06763 D13 0.63474 -0.00125 0.00000 -0.08142 -0.08088 0.55387 D14 -3.00676 -0.00067 0.00000 -0.05657 -0.05555 -3.06231 D15 -0.98206 -0.00090 0.00000 -0.06858 -0.06746 -1.04952 D16 -0.93354 -0.00161 0.00000 -0.11737 -0.11683 -1.05037 D17 -2.64156 -0.00178 0.00000 -0.10806 -0.10821 -2.74978 D18 0.00012 -0.00120 0.00000 -0.08321 -0.08289 -0.08277 D19 2.02482 -0.00142 0.00000 -0.09522 -0.09480 1.93002 D20 2.07334 -0.00214 0.00000 -0.14401 -0.14417 1.92917 D21 1.10003 -0.00134 0.00000 -0.08962 -0.08907 1.01096 D22 -0.85866 -0.00090 0.00000 -0.06389 -0.06408 -0.92274 D23 -1.08998 -0.00191 0.00000 -0.09842 -0.09820 -1.18817 D24 -3.04867 -0.00147 0.00000 -0.07269 -0.07320 -3.12187 D25 -1.13124 0.00142 0.00000 0.09816 0.09767 -1.03357 D26 0.82279 0.00102 0.00000 0.07607 0.07630 0.89910 D27 1.06055 0.00201 0.00000 0.10864 0.10839 1.16894 D28 3.01458 0.00161 0.00000 0.08654 0.08702 3.10160 D29 -3.06662 0.00019 0.00000 0.05097 0.05079 -3.01583 D30 0.08686 0.00030 0.00000 0.05380 0.05367 0.14053 D31 1.92259 -0.00044 0.00000 -0.06476 -0.06534 1.85725 D32 1.97517 -0.00162 0.00000 -0.12253 -0.12224 1.85293 D33 -2.65958 -0.00131 0.00000 -0.10067 -0.10090 -2.76048 D34 -0.05577 -0.00015 0.00000 -0.03109 -0.03100 -0.08678 D35 -1.20577 -0.00031 0.00000 -0.06160 -0.06211 -1.26788 D36 -1.15320 -0.00148 0.00000 -0.11937 -0.11901 -1.27220 D37 0.49524 -0.00118 0.00000 -0.09750 -0.09767 0.39758 D38 3.09905 -0.00001 0.00000 -0.02793 -0.02777 3.07128 D39 3.07168 -0.00016 0.00000 -0.05113 -0.05101 3.02067 D40 -0.08289 -0.00030 0.00000 -0.05448 -0.05439 -0.13729 D41 -1.94155 0.00046 0.00000 0.07081 0.07145 -1.87010 D42 -1.97810 0.00160 0.00000 0.12371 0.12310 -1.85500 D43 0.04479 0.00015 0.00000 0.03300 0.03294 0.07773 D44 2.64269 0.00132 0.00000 0.10409 0.10437 2.74706 D45 1.18561 0.00030 0.00000 0.06706 0.06767 1.25328 D46 1.14906 0.00144 0.00000 0.11997 0.11932 1.26838 D47 -3.11123 -0.00001 0.00000 0.02926 0.02916 -3.08207 D48 -0.51334 0.00116 0.00000 0.10035 0.10060 -0.41275 D49 0.01992 -0.00006 0.00000 -0.00684 -0.00687 0.01304 D50 0.46689 -0.00047 0.00000 -0.01999 -0.02049 0.44639 D51 -1.81767 0.00068 0.00000 0.04798 0.04724 -1.77043 D52 1.89559 -0.00038 0.00000 -0.02017 -0.02157 1.87402 D53 -0.43210 0.00034 0.00000 0.00582 0.00652 -0.42558 D54 0.01487 -0.00007 0.00000 -0.00733 -0.00710 0.00777 D55 -2.26968 0.00108 0.00000 0.06064 0.06063 -2.20905 D56 1.44357 0.00002 0.00000 -0.00751 -0.00817 1.43540 D57 1.84425 -0.00074 0.00000 -0.05595 -0.05524 1.78901 D58 2.29122 -0.00116 0.00000 -0.06910 -0.06886 2.22236 D59 0.00667 0.00000 0.00000 -0.00112 -0.00113 0.00554 D60 -2.56326 -0.00106 0.00000 -0.06928 -0.06993 -2.63320 D61 -1.86258 0.00031 0.00000 0.01117 0.01256 -1.85003 D62 -1.41561 -0.00010 0.00000 -0.00198 -0.00106 -1.41668 D63 2.58302 0.00106 0.00000 0.06599 0.06666 2.64968 D64 0.01309 0.00000 0.00000 -0.00216 -0.00214 0.01095 Item Value Threshold Converged? Maximum Force 0.004734 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.376994 0.001800 NO RMS Displacement 0.084215 0.001200 NO Predicted change in Energy=-4.591286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698457 -1.193162 0.670320 2 1 0 1.231053 -1.645686 1.482370 3 6 0 -0.683614 -1.186478 0.681296 4 1 0 -1.207675 -1.634518 1.501421 5 6 0 1.394081 -0.458527 -0.269018 6 1 0 0.989045 -0.304444 -1.248703 7 6 0 -1.387524 -0.447189 -0.247811 8 1 0 -0.993573 -0.294034 -1.233558 9 6 0 -2.814202 -0.362085 -0.177939 10 7 0 -3.951178 -0.296586 -0.139930 11 6 0 2.828797 -0.388514 -0.220575 12 7 0 3.966889 -0.334044 -0.200086 13 6 0 -1.130299 1.578306 1.600684 14 6 0 1.163758 1.550443 1.605426 15 8 0 0.014544 1.450597 2.380100 16 8 0 2.251547 1.590453 2.073719 17 8 0 -2.217159 1.649357 2.065694 18 6 0 -0.670591 1.577938 0.181254 19 1 0 -1.283218 2.000787 -0.583764 20 6 0 0.710228 1.565908 0.183064 21 1 0 1.332465 1.985867 -0.574868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071384 0.000000 3 C 1.382130 2.125686 0.000000 4 H 2.125762 2.438828 1.071441 0.000000 5 C 1.380557 2.122096 2.397880 3.359546 0.000000 6 H 2.134692 3.052255 2.701975 3.762693 1.071251 7 C 2.398073 3.359593 1.380318 2.121770 2.781709 8 H 2.701138 3.761940 2.135228 3.053334 2.580366 9 C 3.707965 4.557231 2.440762 2.649579 4.210374 10 N 4.804108 5.595306 3.484723 3.465675 5.349269 11 C 2.445302 2.652036 3.713105 4.561897 1.437240 12 N 3.489748 3.469274 4.809434 5.600221 2.576740 13 C 3.448327 3.998013 2.947682 3.215288 3.743924 14 C 2.935694 3.199205 3.428926 3.972215 2.757272 15 O 3.221886 3.445691 3.213646 3.432759 3.544814 16 O 3.482833 3.444372 4.273798 4.763840 3.228309 17 O 4.304393 4.804971 3.508600 3.481565 4.789062 18 C 3.129292 3.962437 2.809307 3.514424 2.934758 19 H 3.962457 4.887457 3.481172 4.191557 3.649002 20 C 2.801789 3.503398 3.125165 3.957164 2.184117 21 H 3.472562 4.175009 3.963117 4.885743 2.464224 6 7 8 9 10 6 H 0.000000 7 C 2.582681 0.000000 8 H 1.982703 1.072544 0.000000 9 C 3.951525 1.430921 2.105624 0.000000 10 N 5.063126 2.570339 3.153324 1.139495 0.000000 11 C 2.109219 4.216817 3.955449 5.643222 6.781078 12 N 3.157219 5.355821 5.067135 6.781186 7.918384 13 C 4.019375 2.754220 3.399600 3.124764 3.808191 14 C 3.408399 3.732836 4.014475 4.760497 5.711424 15 O 4.147051 3.531756 4.137458 4.222699 5.012998 16 O 4.027783 4.773292 5.002017 5.877430 6.850909 17 O 5.008224 3.230496 4.019825 3.071847 3.414424 18 C 2.888344 2.190714 2.368605 2.913379 3.791998 19 H 3.304453 2.473122 2.402568 2.844604 3.548651 20 C 2.371901 2.939179 2.892947 4.033496 5.030101 21 H 2.411953 3.664024 3.322992 4.781766 5.771971 11 12 13 14 15 11 C 0.000000 12 N 1.139579 0.000000 13 C 4.781193 5.734211 0.000000 14 C 3.141049 3.829975 2.294231 0.000000 15 O 4.250395 5.046121 1.390849 1.389526 0.000000 16 O 3.084365 3.437481 3.414789 1.184982 2.262213 17 O 5.902679 6.878233 1.184292 3.413537 2.262489 18 C 4.034119 5.030638 1.492017 2.322469 2.306631 19 H 4.769626 5.758669 2.230177 3.314069 3.281978 20 C 2.910502 3.789784 2.323217 1.492998 2.307431 21 H 2.828819 3.530247 3.311245 2.229740 3.279522 16 17 18 19 20 16 O 0.000000 17 O 4.469101 0.000000 18 C 3.481446 2.438870 0.000000 19 H 4.441300 2.831144 1.067410 0.000000 20 C 2.439435 3.481502 1.380872 2.179672 0.000000 21 H 2.831268 4.436850 2.179532 2.615740 1.066774 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.701542 -1.269364 -1.031510 2 1 0 -1.231792 -1.086647 -1.944369 3 6 0 0.680577 -1.273570 -1.035280 4 1 0 1.207013 -1.094752 -1.951181 5 6 0 -1.397903 -1.303572 0.160064 6 1 0 -0.999175 -1.821051 1.009070 7 6 0 1.383774 -1.314226 0.151791 8 1 0 0.983515 -1.826843 1.004650 9 6 0 2.811657 -1.221043 0.153441 10 7 0 3.949434 -1.159938 0.166785 11 6 0 -2.831515 -1.201806 0.167720 12 7 0 -3.968881 -1.133442 0.186833 13 6 0 1.159078 1.428575 0.040953 14 6 0 -1.135029 1.437505 0.018845 15 8 0 0.019266 1.846101 -0.637990 16 8 0 -2.218725 1.782439 -0.314029 17 8 0 2.250129 1.769366 -0.268912 18 6 0 0.688309 0.520114 1.126858 19 1 0 1.298687 0.344013 1.984641 20 6 0 -0.692506 0.528445 1.117402 21 1 0 -1.316875 0.369334 1.967610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1052909 0.5136650 0.3974215 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.5846576492 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.543807394 A.U. after 16 cycles Convg = 0.5533D-08 -V/T = 2.0021 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 -0.000787399 -0.002605753 -0.000097769 2 1 -0.000003383 0.000968890 0.000592630 3 6 0.000791057 -0.002682799 -0.000160298 4 1 0.000068973 0.000984874 0.000599806 5 6 0.008782457 0.003310769 0.000338169 6 1 0.000348296 -0.000090266 0.000406541 7 6 -0.004215707 0.003565447 -0.000838585 8 1 -0.000684044 -0.000532179 0.001254621 9 6 0.002777066 0.000061833 -0.000704707 10 7 0.000139665 -0.000014169 0.000070832 11 6 -0.006814887 0.000006909 -0.000676240 12 7 -0.000450643 -0.000034731 0.000074219 13 6 0.004580909 -0.000649393 -0.002172063 14 6 -0.003122620 -0.000449598 -0.001894594 15 8 -0.000190846 -0.001884540 -0.001341734 16 8 0.004872955 0.001114678 0.001842667 17 8 -0.005913315 0.001297959 0.002287063 18 6 -0.000720421 -0.000301834 -0.000122633 19 1 -0.001005561 -0.000724745 0.000365583 20 6 0.000329459 -0.000713201 0.000364409 21 1 0.001217989 -0.000628151 -0.000187916 ------------------------------------------------------------------- Cartesian Forces: Max 0.008782457 RMS 0.002237964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007274387 RMS 0.001097291 Search for a saddle point. Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05795 0.00023 0.00119 0.00418 0.00692 Eigenvalues --- 0.01008 0.01029 0.01496 0.01838 0.01919 Eigenvalues --- 0.02026 0.02306 0.02365 0.02635 0.03037 Eigenvalues --- 0.03604 0.03895 0.04708 0.04756 0.06019 Eigenvalues --- 0.07532 0.08631 0.09128 0.09801 0.09883 Eigenvalues --- 0.10942 0.11687 0.12414 0.12449 0.12864 Eigenvalues --- 0.13721 0.14640 0.15452 0.15490 0.17086 Eigenvalues --- 0.18446 0.21341 0.22976 0.23342 0.24507 Eigenvalues --- 0.25747 0.27700 0.28929 0.29982 0.31513 Eigenvalues --- 0.33928 0.34573 0.39605 0.40330 0.40681 Eigenvalues --- 0.46802 0.49046 0.55128 0.63183 0.66687 Eigenvalues --- 1.44166 1.44202 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.48742 -0.46418 -0.27149 -0.24913 0.19110 D5 R15 D13 D9 R10 1 -0.19015 -0.17618 0.16001 -0.15865 -0.15850 RFO step: Lambda0=3.804469309D-05 Lambda=-1.53874373D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03016732 RMS(Int)= 0.00105187 Iteration 2 RMS(Cart)= 0.00129363 RMS(Int)= 0.00028833 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00028832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02462 0.00004 0.00000 0.00040 0.00040 2.02502 R2 2.61185 0.00103 0.00000 0.00326 0.00330 2.61514 R3 2.60887 0.00206 0.00000 0.00443 0.00447 2.61334 R4 2.02473 0.00001 0.00000 0.00021 0.00021 2.02494 R5 2.60842 0.00224 0.00000 0.00037 0.00036 2.60878 R6 2.02437 -0.00022 0.00000 -0.00639 -0.00644 2.01793 R7 2.71599 -0.00727 0.00000 -0.04549 -0.04549 2.67050 R8 4.12738 -0.00079 0.00000 -0.02655 -0.02659 4.10079 R9 4.65671 -0.00066 0.00000 -0.04053 -0.04063 4.61607 R10 4.48224 -0.00027 0.00000 -0.03813 -0.03813 4.44411 R11 2.02682 -0.00110 0.00000 -0.00467 -0.00474 2.02208 R12 2.70405 -0.00294 0.00000 -0.01928 -0.01928 2.68476 R13 4.13985 -0.00058 0.00000 0.02051 0.02064 4.16049 R14 4.67352 -0.00078 0.00000 -0.00073 -0.00073 4.67280 R15 4.47602 -0.00022 0.00000 0.00648 0.00650 4.48251 R16 2.15333 -0.00014 0.00000 -0.00004 -0.00004 2.15329 R17 2.15349 -0.00045 0.00000 -0.00053 -0.00053 2.15296 R18 2.62832 0.00036 0.00000 0.00116 0.00118 2.62951 R19 2.23799 0.00640 0.00000 0.01350 0.01350 2.25149 R20 2.81950 -0.00039 0.00000 -0.00527 -0.00515 2.81435 R21 2.62582 0.00052 0.00000 0.00191 0.00181 2.62763 R22 2.23929 0.00524 0.00000 0.01100 0.01100 2.25029 R23 2.82136 -0.00044 0.00000 -0.00500 -0.00509 2.81627 R24 2.01711 0.00045 0.00000 -0.00192 -0.00190 2.01521 R25 2.60947 0.00235 0.00000 0.00477 0.00478 2.61425 R26 2.01591 0.00089 0.00000 -0.00268 -0.00259 2.01332 A1 2.08646 -0.00013 0.00000 -0.00901 -0.00951 2.07695 A2 2.08287 -0.00029 0.00000 -0.00964 -0.01007 2.07280 A3 2.10213 0.00032 0.00000 0.01179 0.01173 2.11386 A4 2.08651 -0.00023 0.00000 -0.00871 -0.00917 2.07733 A5 2.10271 0.00044 0.00000 0.00888 0.00875 2.11146 A6 2.08261 -0.00031 0.00000 -0.00719 -0.00769 2.07493 A7 2.10397 -0.00025 0.00000 -0.01397 -0.01375 2.09022 A8 2.10131 0.00059 0.00000 0.01076 0.01064 2.11195 A9 1.76667 -0.00036 0.00000 0.00906 0.00896 1.77563 A10 2.21392 -0.00008 0.00000 0.01302 0.01286 2.22678 A11 1.98368 -0.00033 0.00000 0.00652 0.00646 1.99014 A12 1.30193 0.00022 0.00000 -0.00990 -0.00993 1.29201 A13 1.83426 -0.00003 0.00000 -0.01305 -0.01298 1.82127 A14 1.55162 -0.00037 0.00000 -0.01108 -0.01097 1.54065 A15 2.10343 -0.00026 0.00000 -0.00491 -0.00489 2.09855 A16 2.10300 0.00059 0.00000 0.00715 0.00709 2.11009 A17 1.76847 -0.00048 0.00000 -0.00382 -0.00382 1.76465 A18 2.21439 -0.00029 0.00000 -0.00403 -0.00409 2.21030 A19 1.98515 -0.00036 0.00000 0.00263 0.00262 1.98778 A20 1.28525 0.00043 0.00000 0.00260 0.00259 1.28784 A21 1.83563 0.00010 0.00000 -0.00285 -0.00283 1.83279 A22 1.56061 -0.00025 0.00000 -0.00860 -0.00853 1.55208 A23 2.14228 0.00064 0.00000 0.00348 0.00398 2.14626 A24 1.85406 -0.00067 0.00000 -0.00133 -0.00241 1.85164 A25 2.28673 0.00002 0.00000 -0.00196 -0.00146 2.28527 A26 2.14281 0.00070 0.00000 0.00401 0.00468 2.14749 A27 1.85526 -0.00076 0.00000 -0.00146 -0.00286 1.85240 A28 2.28498 0.00006 0.00000 -0.00237 -0.00170 2.28328 A29 1.94094 0.00118 0.00000 -0.00822 -0.01003 1.93091 A30 1.65662 -0.00025 0.00000 -0.01774 -0.01749 1.63913 A31 1.89595 0.00036 0.00000 0.00056 0.00049 1.89643 A32 2.12520 -0.00048 0.00000 -0.01990 -0.01975 2.10546 A33 1.37629 0.00003 0.00000 -0.00078 -0.00082 1.37548 A34 1.70142 0.00049 0.00000 -0.00138 -0.00134 1.70008 A35 2.10007 -0.00048 0.00000 -0.00059 -0.00058 2.09948 A36 1.88268 0.00001 0.00000 -0.00167 -0.00230 1.88039 A37 2.18745 0.00051 0.00000 0.01521 0.01539 2.20284 A38 1.66341 -0.00039 0.00000 -0.02931 -0.02908 1.63433 A39 1.89747 0.00041 0.00000 0.01222 0.01204 1.90951 A40 2.13081 -0.00040 0.00000 -0.02669 -0.02648 2.10433 A41 1.69474 0.00047 0.00000 0.01765 0.01759 1.71233 A42 1.38267 -0.00009 0.00000 -0.01152 -0.01160 1.37108 A43 1.88084 0.00014 0.00000 -0.00250 -0.00297 1.87787 A44 2.09875 -0.00047 0.00000 0.00226 0.00217 2.10092 A45 2.18818 0.00038 0.00000 0.01208 0.01231 2.20049 A46 3.15445 -0.00011 0.00000 -0.00229 -0.00229 3.15216 A47 3.15408 -0.00012 0.00000 -0.00158 -0.00158 3.15250 A48 3.13265 0.00012 0.00000 -0.00065 -0.00065 3.13200 A49 3.15130 -0.00014 0.00000 0.00020 0.00020 3.15150 D1 -0.00075 0.00001 0.00000 0.00210 0.00197 0.00122 D2 2.97843 -0.00072 0.00000 -0.04847 -0.04865 2.92978 D3 -2.97733 0.00071 0.00000 0.05091 0.05087 -2.92646 D4 0.00186 -0.00002 0.00000 0.00035 0.00024 0.00210 D5 2.74624 0.00027 0.00000 0.03917 0.03916 2.78540 D6 0.08598 0.00031 0.00000 0.02947 0.02939 0.11537 D7 -1.92291 0.00033 0.00000 0.03389 0.03379 -1.88911 D8 -1.90928 0.00034 0.00000 0.02259 0.02238 -1.88690 D9 -0.56003 -0.00041 0.00000 -0.00950 -0.00957 -0.56961 D10 3.06289 -0.00037 0.00000 -0.01920 -0.01934 3.04355 D11 1.05400 -0.00035 0.00000 -0.01477 -0.01494 1.03906 D12 1.06763 -0.00034 0.00000 -0.02607 -0.02636 1.04128 D13 0.55387 0.00052 0.00000 0.00747 0.00754 0.56140 D14 -3.06231 0.00034 0.00000 0.02004 0.02014 -3.04217 D15 -1.04952 0.00041 0.00000 0.01716 0.01722 -1.03230 D16 -1.05037 0.00031 0.00000 0.01011 0.01018 -1.04019 D17 -2.74978 -0.00020 0.00000 -0.04313 -0.04316 -2.79294 D18 -0.08277 -0.00037 0.00000 -0.03056 -0.03056 -0.11333 D19 1.93002 -0.00031 0.00000 -0.03344 -0.03347 1.89655 D20 1.92917 -0.00041 0.00000 -0.04049 -0.04051 1.88866 D21 1.01096 0.00053 0.00000 0.02298 0.02234 1.03330 D22 -0.92274 0.00045 0.00000 0.03455 0.03456 -0.88818 D23 -1.18817 0.00005 0.00000 0.01230 0.01188 -1.17629 D24 -3.12187 -0.00004 0.00000 0.02387 0.02410 -3.09777 D25 -1.03357 -0.00035 0.00000 0.00955 0.00993 -1.02364 D26 0.89910 -0.00036 0.00000 0.00090 0.00076 0.89985 D27 1.16894 0.00013 0.00000 0.01450 0.01482 1.18376 D28 3.10160 0.00012 0.00000 0.00585 0.00565 3.10725 D29 -3.01583 0.00068 0.00000 0.10482 0.10466 -2.91117 D30 0.14053 0.00066 0.00000 0.09293 0.09269 0.23322 D31 1.85725 -0.00002 0.00000 -0.05489 -0.05494 1.80231 D32 1.85293 0.00006 0.00000 -0.06316 -0.06324 1.78968 D33 -2.76048 -0.00054 0.00000 -0.07753 -0.07741 -2.83789 D34 -0.08678 -0.00031 0.00000 -0.04839 -0.04843 -0.13521 D35 -1.26788 -0.00004 0.00000 -0.06822 -0.06829 -1.33617 D36 -1.27220 0.00004 0.00000 -0.07649 -0.07659 -1.34880 D37 0.39758 -0.00057 0.00000 -0.09086 -0.09076 0.30681 D38 3.07128 -0.00034 0.00000 -0.06171 -0.06178 3.00950 D39 3.02067 -0.00071 0.00000 -0.10929 -0.10910 2.91158 D40 -0.13729 -0.00067 0.00000 -0.09924 -0.09901 -0.23629 D41 -1.87010 0.00001 0.00000 0.06442 0.06440 -1.80570 D42 -1.85500 -0.00016 0.00000 0.06004 0.06034 -1.79466 D43 0.07773 0.00034 0.00000 0.06580 0.06579 0.14352 D44 2.74706 0.00055 0.00000 0.09154 0.09148 2.83853 D45 1.25328 0.00006 0.00000 0.07568 0.07566 1.32894 D46 1.26838 -0.00011 0.00000 0.07131 0.07159 1.33998 D47 -3.08207 0.00039 0.00000 0.07707 0.07705 -3.00503 D48 -0.41275 0.00059 0.00000 0.10281 0.10273 -0.31001 D49 0.01304 -0.00010 0.00000 -0.01927 -0.01936 -0.00632 D50 0.44639 -0.00004 0.00000 -0.01225 -0.01228 0.43411 D51 -1.77043 0.00012 0.00000 0.00997 0.00996 -1.76047 D52 1.87402 0.00019 0.00000 -0.01375 -0.01374 1.86028 D53 -0.42558 0.00006 0.00000 -0.01596 -0.01606 -0.44164 D54 0.00777 0.00012 0.00000 -0.00894 -0.00898 -0.00121 D55 -2.20905 0.00028 0.00000 0.01328 0.01326 -2.19579 D56 1.43540 0.00035 0.00000 -0.01044 -0.01045 1.42496 D57 1.78901 -0.00023 0.00000 -0.03975 -0.03981 1.74920 D58 2.22236 -0.00017 0.00000 -0.03273 -0.03273 2.18963 D59 0.00554 -0.00002 0.00000 -0.01051 -0.01049 -0.00495 D60 -2.63320 0.00006 0.00000 -0.03423 -0.03419 -2.66739 D61 -1.85003 -0.00033 0.00000 -0.01447 -0.01449 -1.86452 D62 -1.41668 -0.00028 0.00000 -0.00745 -0.00741 -1.42409 D63 2.64968 -0.00012 0.00000 0.01477 0.01483 2.66451 D64 0.01095 -0.00004 0.00000 -0.00895 -0.00888 0.00207 Item Value Threshold Converged? Maximum Force 0.007274 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.225339 0.001800 NO RMS Displacement 0.030149 0.001200 NO Predicted change in Energy=-8.768017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691145 -1.194269 0.663877 2 1 0 1.211772 -1.614739 1.500818 3 6 0 -0.692727 -1.192856 0.666409 4 1 0 -1.211487 -1.611135 1.505550 5 6 0 1.404856 -0.451909 -0.259154 6 1 0 1.008801 -0.302698 -1.239546 7 6 0 -1.404215 -0.451197 -0.255292 8 1 0 -1.012271 -0.294037 -1.238481 9 6 0 -2.819532 -0.354670 -0.177852 10 7 0 -3.955441 -0.277219 -0.131936 11 6 0 2.813269 -0.360848 -0.187553 12 7 0 3.949454 -0.287322 -0.146554 13 6 0 -1.111417 1.546915 1.598026 14 6 0 1.176027 1.524285 1.580155 15 8 0 0.036862 1.331353 2.353799 16 8 0 2.267806 1.622579 2.045302 17 8 0 -2.193372 1.666865 2.082288 18 6 0 -0.669729 1.578983 0.176103 19 1 0 -1.301006 1.998755 -0.573899 20 6 0 0.713500 1.561083 0.163921 21 1 0 1.339537 1.966471 -0.596886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071596 0.000000 3 C 1.383875 2.121637 0.000000 4 H 2.121838 2.423267 1.071553 0.000000 5 C 1.382921 2.118244 2.409466 3.362028 0.000000 6 H 2.125753 3.045036 2.705594 3.765267 1.067845 7 C 2.405735 3.358742 1.380509 2.117348 2.809074 8 H 2.707584 3.767543 2.130396 3.050268 2.612759 9 C 3.706519 4.545011 2.436931 2.645440 4.226289 10 N 4.802609 5.581661 3.481529 3.462654 5.364651 11 C 2.433708 2.643413 3.703173 4.541858 1.413168 12 N 3.477920 3.459880 4.799035 5.578282 2.552399 13 C 3.411151 3.924629 2.923962 3.160987 3.711609 14 C 2.909504 3.140230 3.421991 3.941655 2.709384 15 O 3.108487 3.284426 3.122693 3.306983 3.446586 16 O 3.511243 3.448463 4.311934 4.780556 3.218493 17 O 4.303303 4.764666 3.526280 3.470160 4.787358 18 C 3.127432 3.936341 2.814964 3.498254 2.935622 19 H 3.961838 4.865783 3.477750 4.166944 3.664220 20 C 2.800432 3.481582 3.132754 3.945695 2.170046 21 H 3.464132 4.152319 3.963250 4.871059 2.442722 6 7 8 9 10 6 H 0.000000 7 C 2.610259 0.000000 8 H 2.021091 1.070037 0.000000 9 C 3.973163 1.420716 2.096377 0.000000 10 N 5.086368 2.560124 3.144355 1.139472 0.000000 11 C 2.089540 4.218996 3.967830 5.632812 6.769454 12 N 3.137245 5.357280 5.080459 6.769393 7.904914 13 C 3.996023 2.740980 3.383002 3.112463 3.795880 14 C 3.364007 3.732164 4.004953 4.752426 5.701634 15 O 4.065331 3.472974 4.080079 4.172639 4.970398 16 O 4.010238 4.803855 5.021509 5.893466 6.861370 17 O 5.016739 3.251652 4.033317 3.096275 3.433240 18 C 2.891755 2.201637 2.372043 2.913066 3.786327 19 H 3.327909 2.472737 2.404565 2.828672 3.524402 20 C 2.351722 2.951225 2.895943 4.033514 5.026519 21 H 2.381496 3.672871 3.324536 4.781332 5.769498 11 12 13 14 15 11 C 0.000000 12 N 1.139299 0.000000 13 C 4.714977 5.658657 0.000000 14 C 3.059261 3.735684 2.287626 0.000000 15 O 4.126797 4.917342 1.391475 1.390484 0.000000 16 O 3.035976 3.358555 3.409535 1.190800 2.270924 17 O 5.859202 6.820623 1.191438 3.409592 2.271614 18 C 4.003307 4.992400 1.489289 2.319735 2.302814 19 H 4.758597 5.742482 2.226513 3.316740 3.287359 20 C 2.868166 3.739570 2.321031 1.490303 2.303515 21 H 2.784933 3.477650 3.316751 2.227503 3.287381 16 17 18 19 20 16 O 0.000000 17 O 4.461552 0.000000 18 C 3.482086 2.441875 0.000000 19 H 4.442763 2.821666 1.066406 0.000000 20 C 2.441156 3.484427 1.383399 2.189560 0.000000 21 H 2.821542 4.444005 2.187420 2.640840 1.065405 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.674875 -1.282070 -1.025228 2 1 0 -1.195299 -1.066646 -1.936858 3 6 0 0.708993 -1.277812 -1.025582 4 1 0 1.227953 -1.058133 -1.936981 5 6 0 -1.389137 -1.307669 0.158683 6 1 0 -0.992918 -1.823228 1.005738 7 6 0 1.419930 -1.301500 0.157555 8 1 0 1.028142 -1.813649 1.011477 9 6 0 2.835106 -1.176196 0.160987 10 7 0 3.970907 -1.086082 0.176165 11 6 0 -2.797680 -1.193464 0.161694 12 7 0 -3.933964 -1.112060 0.177006 13 6 0 1.124154 1.420123 0.022435 14 6 0 -1.163256 1.388742 0.020458 15 8 0 -0.024132 1.739612 -0.695596 16 8 0 -2.255310 1.761850 -0.273163 17 8 0 2.205801 1.824540 -0.270842 18 6 0 0.682919 0.530043 1.131963 19 1 0 1.313963 0.370100 1.976607 20 6 0 -0.700284 0.506953 1.129110 21 1 0 -1.326532 0.327641 1.972169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1295133 0.5141662 0.4013443 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 935.4746444419 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.543689130 A.U. after 15 cycles Convg = 0.8262D-08 -V/T = 2.0021 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 0.000972534 0.000776326 0.001540348 2 1 -0.000094858 -0.000929172 -0.000096832 3 6 0.000580058 0.001157169 0.001333419 4 1 0.000056486 -0.000976289 -0.000207233 5 6 -0.011330212 -0.002170600 0.000300200 6 1 -0.000799830 0.000027319 -0.002922717 7 6 0.004739154 0.000290116 -0.001056047 8 1 0.000403271 -0.000132604 -0.000899428 9 6 -0.004006953 0.000423820 0.000197838 10 7 -0.000136398 -0.000033279 0.000052671 11 6 0.010208829 -0.000221661 0.000064935 12 7 0.000394235 -0.000114016 -0.000062017 13 6 -0.007864304 0.001354335 0.002305488 14 6 0.007139160 0.001702692 0.002146232 15 8 -0.000067161 0.001548475 -0.000219578 16 8 -0.005801707 -0.001179590 -0.001796315 17 8 0.006618240 -0.001723976 -0.002705819 18 6 0.001878388 -0.001101553 0.000709821 19 1 -0.000117775 0.000313033 -0.000363936 20 6 -0.003367738 -0.000306357 0.002336535 21 1 0.000596582 0.001295813 -0.000657566 ------------------------------------------------------------------- Cartesian Forces: Max 0.011330212 RMS 0.002938928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010545924 RMS 0.001361475 Search for a saddle point. Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05813 -0.00029 0.00041 0.00260 0.00725 Eigenvalues --- 0.00998 0.01074 0.01479 0.01916 0.02009 Eigenvalues --- 0.02037 0.02360 0.02383 0.02630 0.03022 Eigenvalues --- 0.03606 0.03898 0.04733 0.04800 0.06020 Eigenvalues --- 0.07434 0.08562 0.09144 0.09841 0.09916 Eigenvalues --- 0.11047 0.11695 0.12435 0.12456 0.12864 Eigenvalues --- 0.13707 0.14747 0.15392 0.15425 0.17063 Eigenvalues --- 0.18421 0.21349 0.22988 0.23628 0.24968 Eigenvalues --- 0.26101 0.27737 0.28949 0.29958 0.31529 Eigenvalues --- 0.33898 0.34548 0.39602 0.40331 0.40678 Eigenvalues --- 0.46779 0.49136 0.55072 0.63190 0.67278 Eigenvalues --- 1.44166 1.44202 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.48545 -0.46300 -0.27103 -0.24727 0.19212 D5 R15 D13 D9 R10 1 -0.19091 -0.17631 0.15886 -0.15720 -0.15676 RFO step: Lambda0=5.594423153D-06 Lambda=-1.70050809D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.04237314 RMS(Int)= 0.00122040 Iteration 2 RMS(Cart)= 0.00143894 RMS(Int)= 0.00027559 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00027559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02502 0.00024 0.00000 -0.00006 -0.00006 2.02496 R2 2.61514 -0.00090 0.00000 -0.00210 -0.00198 2.61317 R3 2.61334 -0.00017 0.00000 -0.00409 -0.00412 2.60922 R4 2.02494 0.00019 0.00000 -0.00011 -0.00011 2.02484 R5 2.60878 0.00081 0.00000 0.01154 0.01170 2.62049 R6 2.01793 0.00206 0.00000 0.00730 0.00704 2.02498 R7 2.67050 0.01055 0.00000 0.03266 0.03266 2.70316 R8 4.10079 0.00110 0.00000 0.12570 0.12533 4.22612 R9 4.61607 0.00110 0.00000 0.10462 0.10488 4.72095 R10 4.44411 0.00095 0.00000 0.09180 0.09169 4.53580 R11 2.02208 0.00077 0.00000 0.00075 0.00067 2.02274 R12 2.68476 0.00417 0.00000 0.01832 0.01832 2.70309 R13 4.16049 -0.00060 0.00000 -0.13836 -0.13841 4.02208 R14 4.67280 -0.00002 0.00000 -0.13079 -0.13050 4.54229 R15 4.48251 0.00009 0.00000 -0.07343 -0.07328 4.40923 R16 2.15329 0.00014 0.00000 -0.00015 -0.00015 2.15314 R17 2.15296 0.00038 0.00000 0.00066 0.00066 2.15363 R18 2.62951 0.00014 0.00000 0.00152 0.00153 2.63104 R19 2.25149 -0.00728 0.00000 -0.01037 -0.01037 2.24113 R20 2.81435 -0.00029 0.00000 0.00390 0.00396 2.81831 R21 2.62763 0.00031 0.00000 0.00985 0.00980 2.63743 R22 2.25029 -0.00612 0.00000 -0.00917 -0.00917 2.24111 R23 2.81627 0.00048 0.00000 -0.00429 -0.00434 2.81193 R24 2.01521 0.00032 0.00000 0.00505 0.00484 2.02006 R25 2.61425 -0.00170 0.00000 0.00141 0.00132 2.61557 R26 2.01332 0.00076 0.00000 0.00171 0.00162 2.01494 A1 2.07695 0.00028 0.00000 0.00466 0.00444 2.08138 A2 2.07280 0.00088 0.00000 0.00959 0.00954 2.08234 A3 2.11386 -0.00105 0.00000 -0.01431 -0.01402 2.09984 A4 2.07733 -0.00002 0.00000 0.00245 0.00228 2.07961 A5 2.11146 -0.00041 0.00000 -0.00416 -0.00369 2.10777 A6 2.07493 0.00058 0.00000 0.00140 0.00109 2.07602 A7 2.09022 0.00032 0.00000 0.00675 0.00668 2.09690 A8 2.11195 -0.00073 0.00000 -0.00133 -0.00129 2.11066 A9 1.77563 0.00042 0.00000 -0.01915 -0.01922 1.75641 A10 2.22678 0.00049 0.00000 -0.02970 -0.02968 2.19710 A11 1.99014 0.00008 0.00000 -0.00284 -0.00285 1.98729 A12 1.29201 -0.00017 0.00000 -0.00046 -0.00040 1.29161 A13 1.82127 0.00082 0.00000 0.02656 0.02667 1.84794 A14 1.54065 0.00049 0.00000 0.02424 0.02438 1.56504 A15 2.09855 -0.00018 0.00000 -0.00633 -0.00687 2.09167 A16 2.11009 -0.00016 0.00000 -0.00661 -0.00679 2.10330 A17 1.76465 0.00049 0.00000 0.02717 0.02701 1.79165 A18 2.21030 0.00057 0.00000 0.04175 0.04194 2.25225 A19 1.98778 0.00019 0.00000 -0.00617 -0.00651 1.98126 A20 1.28784 0.00015 0.00000 0.02165 0.02139 1.30923 A21 1.83279 -0.00035 0.00000 -0.01073 -0.01057 1.82222 A22 1.55208 -0.00031 0.00000 -0.02219 -0.02228 1.52980 A23 2.14626 -0.00007 0.00000 0.00517 0.00561 2.15188 A24 1.85164 -0.00064 0.00000 -0.00730 -0.00824 1.84340 A25 2.28527 0.00071 0.00000 0.00216 0.00260 2.28787 A26 2.14749 -0.00030 0.00000 0.00069 0.00115 2.14863 A27 1.85240 -0.00094 0.00000 -0.00887 -0.01003 1.84237 A28 2.28328 0.00125 0.00000 0.00832 0.00877 2.29205 A29 1.93091 0.00061 0.00000 -0.00645 -0.00791 1.92300 A30 1.63913 0.00005 0.00000 -0.00112 -0.00099 1.63814 A31 1.89643 -0.00032 0.00000 0.01935 0.01938 1.91581 A32 2.10546 0.00024 0.00000 0.00824 0.00831 2.11377 A33 1.37548 0.00012 0.00000 -0.00516 -0.00530 1.37018 A34 1.70008 -0.00059 0.00000 0.00908 0.00929 1.70937 A35 2.09948 -0.00017 0.00000 0.00137 0.00163 2.10111 A36 1.88039 0.00062 0.00000 -0.00223 -0.00273 1.87766 A37 2.20284 -0.00043 0.00000 -0.00524 -0.00513 2.19771 A38 1.63433 0.00043 0.00000 0.02077 0.02098 1.65531 A39 1.90951 -0.00026 0.00000 -0.02854 -0.02868 1.88083 A40 2.10433 0.00082 0.00000 0.01163 0.01195 2.11629 A41 1.71233 -0.00075 0.00000 -0.02523 -0.02528 1.68705 A42 1.37108 -0.00002 0.00000 0.00604 0.00624 1.37732 A43 1.87787 0.00047 0.00000 0.00161 0.00128 1.87915 A44 2.10092 -0.00050 0.00000 -0.01282 -0.01296 2.08796 A45 2.20049 0.00000 0.00000 0.01734 0.01775 2.21824 A46 3.15216 -0.00001 0.00000 0.00208 0.00208 3.15424 A47 3.15250 0.00032 0.00000 -0.00074 -0.00074 3.15176 A48 3.13200 0.00013 0.00000 0.00076 0.00076 3.13276 A49 3.15150 -0.00011 0.00000 -0.00144 -0.00144 3.15006 D1 0.00122 0.00006 0.00000 -0.01702 -0.01731 -0.01609 D2 2.92978 0.00094 0.00000 -0.01853 -0.01893 2.91085 D3 -2.92646 -0.00070 0.00000 -0.01797 -0.01830 -2.94476 D4 0.00210 0.00018 0.00000 -0.01948 -0.01991 -0.01781 D5 2.78540 -0.00032 0.00000 0.01754 0.01738 2.80278 D6 0.11537 0.00046 0.00000 0.01196 0.01185 0.12722 D7 -1.88911 -0.00053 0.00000 -0.00663 -0.00681 -1.89592 D8 -1.88690 -0.00001 0.00000 0.00435 0.00409 -1.88281 D9 -0.56961 0.00037 0.00000 0.01791 0.01775 -0.55186 D10 3.04355 0.00115 0.00000 0.01233 0.01222 3.05576 D11 1.03906 0.00016 0.00000 -0.00626 -0.00644 1.03263 D12 1.04128 0.00068 0.00000 0.00472 0.00446 1.04574 D13 0.56140 -0.00026 0.00000 0.02332 0.02327 0.58468 D14 -3.04217 -0.00057 0.00000 -0.02624 -0.02611 -3.06828 D15 -1.03230 -0.00071 0.00000 -0.02266 -0.02261 -1.05491 D16 -1.04019 -0.00067 0.00000 -0.02716 -0.02749 -1.06768 D17 -2.79294 0.00054 0.00000 0.02195 0.02180 -2.77113 D18 -0.11333 0.00023 0.00000 -0.02762 -0.02758 -0.14091 D19 1.89655 0.00009 0.00000 -0.02404 -0.02408 1.87246 D20 1.88866 0.00013 0.00000 -0.02854 -0.02896 1.85970 D21 1.03330 -0.00046 0.00000 -0.00822 -0.00884 1.02446 D22 -0.88818 -0.00109 0.00000 -0.01261 -0.01249 -0.90067 D23 -1.17629 -0.00021 0.00000 -0.00958 -0.01001 -1.18630 D24 -3.09777 -0.00083 0.00000 -0.01398 -0.01366 -3.11143 D25 -1.02364 -0.00023 0.00000 0.00832 0.00875 -1.01488 D26 0.89985 0.00039 0.00000 0.00932 0.00931 0.90917 D27 1.18376 -0.00033 0.00000 0.00914 0.00929 1.19305 D28 3.10725 0.00029 0.00000 0.01013 0.00985 3.11710 D29 -2.91117 -0.00041 0.00000 0.09479 0.09466 -2.81651 D30 0.23322 -0.00048 0.00000 0.08360 0.08344 0.31667 D31 1.80231 0.00027 0.00000 -0.02558 -0.02563 1.77668 D32 1.78968 0.00031 0.00000 -0.03073 -0.03075 1.75894 D33 -2.83789 0.00052 0.00000 -0.03144 -0.03142 -2.86932 D34 -0.13521 0.00047 0.00000 -0.04539 -0.04542 -0.18062 D35 -1.33617 0.00019 0.00000 -0.03801 -0.03808 -1.37424 D36 -1.34880 0.00023 0.00000 -0.04317 -0.04319 -1.39199 D37 0.30681 0.00044 0.00000 -0.04388 -0.04387 0.26294 D38 3.00950 0.00040 0.00000 -0.05783 -0.05786 2.95164 D39 2.91158 0.00045 0.00000 -0.10963 -0.10941 2.80217 D40 -0.23629 0.00038 0.00000 -0.08779 -0.08762 -0.32391 D41 -1.80570 -0.00008 0.00000 0.07894 0.07891 -1.72679 D42 -1.79466 0.00004 0.00000 0.08121 0.08129 -1.71337 D43 0.14352 -0.00011 0.00000 0.05641 0.05627 0.19979 D44 2.83853 -0.00013 0.00000 0.07402 0.07392 2.91245 D45 1.32894 -0.00017 0.00000 0.10310 0.10317 1.43211 D46 1.33998 -0.00005 0.00000 0.10536 0.10555 1.44552 D47 -3.00503 -0.00019 0.00000 0.08057 0.08052 -2.92450 D48 -0.31001 -0.00022 0.00000 0.09817 0.09817 -0.21184 D49 -0.00632 0.00016 0.00000 0.00073 0.00069 -0.00563 D50 0.43411 0.00032 0.00000 -0.01104 -0.01068 0.42343 D51 -1.76047 -0.00042 0.00000 -0.01231 -0.01229 -1.77276 D52 1.86028 -0.00024 0.00000 -0.02095 -0.02105 1.83922 D53 -0.44164 0.00012 0.00000 -0.00668 -0.00681 -0.44845 D54 -0.00121 0.00028 0.00000 -0.01845 -0.01817 -0.01938 D55 -2.19579 -0.00046 0.00000 -0.01972 -0.01978 -2.21557 D56 1.42496 -0.00028 0.00000 -0.02836 -0.02855 1.39641 D57 1.74920 0.00034 0.00000 0.00609 0.00599 1.75520 D58 2.18963 0.00051 0.00000 -0.00568 -0.00537 2.18426 D59 -0.00495 -0.00024 0.00000 -0.00695 -0.00698 -0.01193 D60 -2.66739 -0.00006 0.00000 -0.01559 -0.01575 -2.68313 D61 -1.86452 0.00040 0.00000 -0.00671 -0.00676 -1.87128 D62 -1.42409 0.00057 0.00000 -0.01848 -0.01812 -1.44221 D63 2.66451 -0.00018 0.00000 -0.01976 -0.01973 2.64478 D64 0.00207 0.00000 0.00000 -0.02839 -0.02850 -0.02642 Item Value Threshold Converged? Maximum Force 0.010546 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.287183 0.001800 NO RMS Displacement 0.042378 0.001200 NO Predicted change in Energy=-8.145541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704307 -1.211603 0.667656 2 1 0 1.222383 -1.634334 1.504999 3 6 0 -0.678186 -1.181691 0.673325 4 1 0 -1.205815 -1.595652 1.508997 5 6 0 1.413163 -0.487859 -0.270514 6 1 0 1.002944 -0.325303 -1.247019 7 6 0 -1.374804 -0.411268 -0.245433 8 1 0 -0.983029 -0.275000 -1.232184 9 6 0 -2.800317 -0.313565 -0.178747 10 7 0 -3.936616 -0.237658 -0.143042 11 6 0 2.841517 -0.425201 -0.225086 12 7 0 3.979926 -0.376424 -0.203860 13 6 0 -1.133404 1.512676 1.604341 14 6 0 1.152104 1.570513 1.592895 15 8 0 0.017853 1.272702 2.349648 16 8 0 2.216661 1.774549 2.074099 17 8 0 -2.206587 1.649801 2.090097 18 6 0 -0.688542 1.557683 0.181561 19 1 0 -1.325717 1.969699 -0.571396 20 6 0 0.695327 1.582402 0.176780 21 1 0 1.328661 1.989922 -0.578022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071563 0.000000 3 C 1.382828 2.123377 0.000000 4 H 2.122243 2.428509 1.071497 0.000000 5 C 1.380741 2.122086 2.397076 3.354536 0.000000 6 H 2.130891 3.055376 2.692085 3.753403 1.071571 7 C 2.407690 3.362332 1.386702 2.123522 2.789131 8 H 2.708085 3.768793 2.132131 3.050874 2.590725 9 C 3.715543 4.556484 2.446039 2.652294 4.218081 10 N 4.810818 5.593032 3.489272 3.468523 5.357143 11 C 2.446034 2.660224 3.710489 4.556084 1.430450 12 N 3.490951 3.479451 4.807901 5.595740 2.570045 13 C 3.417053 3.932336 2.886802 3.110632 3.741954 14 C 2.965932 3.206822 3.430772 3.948597 2.788788 15 O 3.077675 3.258095 3.052634 3.229785 3.451335 16 O 3.630757 3.596241 4.368256 4.836418 3.355788 17 O 4.322531 4.783902 3.515765 3.445604 4.821272 18 C 3.137716 3.948683 2.783184 3.460229 2.967453 19 H 3.972018 4.877836 3.449621 4.129666 3.692097 20 C 2.836812 3.519850 3.126229 3.935629 2.236368 21 H 3.491603 4.181567 3.956315 4.861642 2.498219 6 7 8 9 10 6 H 0.000000 7 C 2.581521 0.000000 8 H 1.986666 1.070390 0.000000 9 C 3.950461 1.430413 2.100893 0.000000 10 N 5.062184 2.569728 3.148221 1.139391 0.000000 11 C 2.105868 4.216393 3.957773 5.643129 6.781224 12 N 3.154871 5.355004 5.069385 6.780581 7.917991 13 C 4.009040 2.679831 3.356229 3.048468 3.738317 14 C 3.417818 3.700293 3.993218 4.723357 5.672568 15 O 4.057097 3.392594 4.028234 4.105010 4.912486 16 O 4.112458 4.801733 5.036882 5.882653 6.843063 17 O 5.033733 3.224061 4.029827 3.058590 3.397412 18 C 2.906476 2.128391 2.333266 2.844466 3.725400 19 H 3.338587 2.403678 2.364900 2.746254 3.445679 20 C 2.400244 2.904897 2.872631 3.992571 4.986963 21 H 2.431854 3.631122 3.301774 4.744885 5.733625 11 12 13 14 15 11 C 0.000000 12 N 1.139650 0.000000 13 C 4.785621 5.743207 0.000000 14 C 3.184658 3.874979 2.286269 0.000000 15 O 4.181532 4.993800 1.392287 1.395669 0.000000 16 O 3.242777 3.595120 3.392961 1.185946 2.272120 17 O 5.928665 6.902229 1.185953 3.396219 2.271058 18 C 4.069215 5.067930 1.491385 2.319484 2.298001 19 H 4.818851 5.812849 2.231521 3.314077 3.289906 20 C 2.966159 3.843237 2.321002 1.488008 2.297006 21 H 2.871606 3.573346 3.324490 2.218098 3.286924 16 17 18 19 20 16 O 0.000000 17 O 4.425035 0.000000 18 C 3.474037 2.440380 0.000000 19 H 4.425513 2.821668 1.068968 0.000000 20 C 2.439507 3.476554 1.384098 2.189609 0.000000 21 H 2.805116 4.442129 2.198386 2.654463 1.066260 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.719269 -1.278294 -1.039657 2 1 0 -1.233136 -1.053467 -1.952696 3 6 0 0.663484 -1.281227 -1.025504 4 1 0 1.195207 -1.073061 -1.932169 5 6 0 -1.428373 -1.311034 0.144634 6 1 0 -1.028530 -1.822289 0.997282 7 6 0 1.360570 -1.295715 0.173164 8 1 0 0.958028 -1.816586 1.017195 9 6 0 2.788276 -1.208436 0.184070 10 7 0 3.926058 -1.151584 0.204871 11 6 0 -2.854753 -1.203376 0.150796 12 7 0 -3.991805 -1.128082 0.166444 13 6 0 1.175937 1.371552 -0.008752 14 6 0 -1.108238 1.457279 0.038348 15 8 0 0.030856 1.690829 -0.733539 16 8 0 -2.162745 1.945347 -0.198874 17 8 0 2.257628 1.765664 -0.293543 18 6 0 0.712995 0.501886 1.110888 19 1 0 1.346879 0.320495 1.952305 20 6 0 -0.670211 0.547280 1.131143 21 1 0 -1.306645 0.388365 1.971743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1051421 0.5146557 0.3988138 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.5467141176 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.542530902 A.U. after 14 cycles Convg = 0.9455D-08 -V/T = 2.0021 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 -0.000826645 0.003339025 0.000266452 2 1 0.000014791 -0.001331877 -0.000776758 3 6 -0.001922235 0.001071154 0.000851290 4 1 -0.000142415 -0.000673240 -0.000249682 5 6 0.002420210 0.002184202 0.000231160 6 1 0.000789759 0.000327538 0.000560678 7 6 -0.000356231 -0.003467844 -0.000058033 8 1 -0.000280838 -0.000618120 -0.001043366 9 6 0.001325406 -0.001051298 -0.000270238 10 7 0.000198436 0.000036802 -0.000037221 11 6 -0.003705102 0.000949368 0.000491481 12 7 0.000016086 0.000170553 0.000212059 13 6 0.002771924 0.003152197 -0.000492962 14 6 -0.002092652 -0.001759350 -0.002652723 15 8 -0.000555527 0.004189898 0.002147869 16 8 0.002993463 -0.002735171 0.000754741 17 8 -0.002379365 -0.002398781 0.001026443 18 6 -0.000498603 -0.001028691 -0.001734688 19 1 0.001249617 0.001533596 0.001539412 20 6 0.002473005 -0.003059135 0.000512911 21 1 -0.001493085 0.001169174 -0.001278824 ------------------------------------------------------------------- Cartesian Forces: Max 0.004189898 RMS 0.001688612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003612205 RMS 0.000905597 Search for a saddle point. Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05819 -0.00159 0.00256 0.00516 0.00800 Eigenvalues --- 0.01029 0.01454 0.01518 0.01935 0.02008 Eigenvalues --- 0.02121 0.02363 0.02378 0.02632 0.03031 Eigenvalues --- 0.03602 0.04010 0.04757 0.04972 0.06029 Eigenvalues --- 0.07457 0.08599 0.09166 0.09885 0.09893 Eigenvalues --- 0.11085 0.11712 0.12436 0.12452 0.12884 Eigenvalues --- 0.13780 0.14799 0.15382 0.15440 0.17099 Eigenvalues --- 0.18382 0.21333 0.22995 0.23693 0.25224 Eigenvalues --- 0.26514 0.27826 0.28920 0.29951 0.31550 Eigenvalues --- 0.33861 0.34513 0.39610 0.40332 0.40680 Eigenvalues --- 0.46814 0.49082 0.54956 0.63188 0.67831 Eigenvalues --- 1.44166 1.44203 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.49751 -0.45188 -0.28010 -0.23946 0.19287 D5 R15 D13 D9 R10 1 -0.18926 -0.18164 0.15997 -0.15533 -0.14947 RFO step: Lambda0=8.957975406D-06 Lambda=-2.75229085D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.05860170 RMS(Int)= 0.00202952 Iteration 2 RMS(Cart)= 0.00246480 RMS(Int)= 0.00058454 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00058453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02496 -0.00007 0.00000 -0.00039 -0.00039 2.02457 R2 2.61317 -0.00030 0.00000 0.00096 0.00133 2.61450 R3 2.60922 -0.00026 0.00000 0.00018 0.00031 2.60953 R4 2.02484 0.00014 0.00000 0.00040 0.00040 2.02524 R5 2.62049 -0.00189 0.00000 -0.00272 -0.00247 2.61802 R6 2.02498 -0.00015 0.00000 0.01559 0.01579 2.04076 R7 2.70316 -0.00361 0.00000 0.00702 0.00702 2.71018 R8 4.22612 -0.00330 0.00000 -0.11164 -0.11162 4.11450 R9 4.72095 -0.00076 0.00000 -0.13227 -0.13185 4.58910 R10 4.53580 -0.00100 0.00000 -0.09566 -0.09625 4.43955 R11 2.02274 0.00030 0.00000 -0.01563 -0.01501 2.00773 R12 2.70309 -0.00160 0.00000 -0.00099 -0.00099 2.70210 R13 4.02208 0.00206 0.00000 0.11143 0.11138 4.13345 R14 4.54229 0.00110 0.00000 0.13195 0.13217 4.67446 R15 4.40923 0.00105 0.00000 0.08550 0.08476 4.49399 R16 2.15314 -0.00020 0.00000 0.00025 0.00025 2.15339 R17 2.15363 0.00003 0.00000 -0.00030 -0.00030 2.15332 R18 2.63104 0.00051 0.00000 0.00097 0.00089 2.63193 R19 2.24113 0.00230 0.00000 0.00080 0.00080 2.24193 R20 2.81831 0.00120 0.00000 -0.00438 -0.00434 2.81397 R21 2.63743 0.00050 0.00000 -0.00633 -0.00646 2.63097 R22 2.24111 0.00252 0.00000 -0.00020 -0.00020 2.24091 R23 2.81193 -0.00060 0.00000 0.00759 0.00763 2.81956 R24 2.02006 -0.00146 0.00000 -0.01189 -0.01164 2.00842 R25 2.61557 0.00018 0.00000 -0.00529 -0.00553 2.61003 R26 2.01494 0.00062 0.00000 0.01271 0.01273 2.02767 A1 2.08138 -0.00047 0.00000 0.00320 0.00274 2.08413 A2 2.08234 -0.00014 0.00000 0.00067 0.00041 2.08275 A3 2.09984 0.00076 0.00000 -0.00366 -0.00304 2.09680 A4 2.07961 0.00046 0.00000 -0.00079 -0.00137 2.07825 A5 2.10777 -0.00096 0.00000 0.00522 0.00595 2.11372 A6 2.07602 0.00052 0.00000 -0.00045 -0.00092 2.07510 A7 2.09690 -0.00010 0.00000 0.00973 0.01055 2.10745 A8 2.11066 0.00032 0.00000 -0.00624 -0.00628 2.10437 A9 1.75641 0.00023 0.00000 0.00853 0.00814 1.76455 A10 2.19710 0.00046 0.00000 0.02416 0.02318 2.22028 A11 1.98729 -0.00008 0.00000 -0.00756 -0.00829 1.97900 A12 1.29161 0.00003 0.00000 0.01187 0.01171 1.30331 A13 1.84794 -0.00159 0.00000 0.00215 0.00296 1.85090 A14 1.56504 -0.00087 0.00000 -0.02730 -0.02699 1.53804 A15 2.09167 0.00082 0.00000 -0.00573 -0.00475 2.08692 A16 2.10330 -0.00079 0.00000 0.00617 0.00604 2.10935 A17 1.79165 -0.00033 0.00000 -0.01145 -0.01206 1.77959 A18 2.25225 -0.00083 0.00000 -0.02813 -0.02966 2.22258 A19 1.98126 -0.00006 0.00000 0.00863 0.00778 1.98904 A20 1.30923 0.00002 0.00000 -0.02212 -0.02221 1.28703 A21 1.82222 0.00104 0.00000 -0.00340 -0.00241 1.81981 A22 1.52980 0.00102 0.00000 0.03271 0.03318 1.56298 A23 2.15188 -0.00041 0.00000 -0.00588 -0.00548 2.14639 A24 1.84340 0.00009 0.00000 0.00821 0.00737 1.85077 A25 2.28787 0.00032 0.00000 -0.00225 -0.00185 2.28602 A26 2.14863 -0.00021 0.00000 0.00001 0.00042 2.14906 A27 1.84237 0.00046 0.00000 0.00155 0.00060 1.84297 A28 2.29205 -0.00025 0.00000 -0.00131 -0.00090 2.29116 A29 1.92300 -0.00016 0.00000 0.01244 0.01131 1.93431 A30 1.63814 0.00060 0.00000 -0.01883 -0.01822 1.61993 A31 1.91581 -0.00008 0.00000 -0.02264 -0.02348 1.89233 A32 2.11377 0.00053 0.00000 -0.03181 -0.03169 2.08208 A33 1.37018 0.00026 0.00000 -0.00095 -0.00034 1.36983 A34 1.70937 -0.00017 0.00000 0.01608 0.01506 1.72443 A35 2.10111 -0.00017 0.00000 0.00279 0.00292 2.10404 A36 1.87766 -0.00041 0.00000 -0.00070 -0.00085 1.87681 A37 2.19771 0.00035 0.00000 0.00606 0.00602 2.20374 A38 1.65531 -0.00098 0.00000 0.02761 0.02807 1.68338 A39 1.88083 -0.00030 0.00000 0.02578 0.02466 1.90549 A40 2.11629 -0.00086 0.00000 0.04130 0.04171 2.15800 A41 1.68705 -0.00008 0.00000 -0.00972 -0.01104 1.67601 A42 1.37732 0.00005 0.00000 -0.00535 -0.00484 1.37248 A43 1.87915 0.00050 0.00000 0.00777 0.00720 1.88636 A44 2.08796 0.00146 0.00000 -0.00604 -0.00604 2.08191 A45 2.21824 -0.00184 0.00000 -0.01502 -0.01480 2.20344 A46 3.15424 -0.00002 0.00000 -0.00143 -0.00143 3.15282 A47 3.15176 -0.00058 0.00000 0.00413 0.00413 3.15590 A48 3.13276 -0.00012 0.00000 0.00094 0.00094 3.13370 A49 3.15006 -0.00005 0.00000 0.00129 0.00129 3.15135 D1 -0.01609 0.00019 0.00000 0.02299 0.02294 0.00685 D2 2.91085 0.00038 0.00000 0.04418 0.04348 2.95433 D3 -2.94476 -0.00057 0.00000 0.02181 0.02230 -2.92246 D4 -0.01781 -0.00038 0.00000 0.04300 0.04284 0.02502 D5 2.80278 -0.00088 0.00000 -0.00026 -0.00052 2.80227 D6 0.12722 -0.00119 0.00000 0.01178 0.01153 0.13875 D7 -1.89592 0.00049 0.00000 0.00571 0.00479 -1.89113 D8 -1.88281 -0.00063 0.00000 0.03773 0.03833 -1.84448 D9 -0.55186 -0.00015 0.00000 0.00124 0.00041 -0.55145 D10 3.05576 -0.00047 0.00000 0.01327 0.01246 3.06822 D11 1.03263 0.00121 0.00000 0.00720 0.00572 1.03834 D12 1.04574 0.00009 0.00000 0.03922 0.03926 1.08499 D13 0.58468 -0.00005 0.00000 -0.00379 -0.00295 0.58173 D14 -3.06828 -0.00015 0.00000 0.01880 0.01984 -3.04845 D15 -1.05491 0.00051 0.00000 0.00904 0.01077 -1.04415 D16 -1.06768 -0.00024 0.00000 0.05102 0.05056 -1.01712 D17 -2.77113 0.00014 0.00000 0.01731 0.01750 -2.75364 D18 -0.14091 0.00004 0.00000 0.03990 0.04028 -0.10062 D19 1.87246 0.00070 0.00000 0.03014 0.03121 1.90367 D20 1.85970 -0.00006 0.00000 0.07212 0.07101 1.93071 D21 1.02446 0.00063 0.00000 -0.05320 -0.05266 0.97180 D22 -0.90067 0.00052 0.00000 -0.07720 -0.07733 -0.97800 D23 -1.18630 0.00086 0.00000 -0.05132 -0.05094 -1.23723 D24 -3.11143 0.00075 0.00000 -0.07532 -0.07560 3.09615 D25 -1.01488 0.00123 0.00000 -0.06856 -0.06894 -1.08383 D26 0.90917 0.00101 0.00000 -0.08163 -0.08134 0.82783 D27 1.19305 0.00066 0.00000 -0.06872 -0.06901 1.12404 D28 3.11710 0.00044 0.00000 -0.08179 -0.08141 3.03569 D29 -2.81651 -0.00176 0.00000 -0.08177 -0.08259 -2.89910 D30 0.31667 -0.00097 0.00000 -0.07290 -0.07364 0.24302 D31 1.77668 -0.00013 0.00000 0.00473 0.00445 1.78114 D32 1.75894 -0.00041 0.00000 0.03817 0.03709 1.79602 D33 -2.86932 0.00017 0.00000 0.01840 0.01839 -2.85093 D34 -0.18062 -0.00018 0.00000 0.03602 0.03622 -0.14441 D35 -1.37424 0.00074 0.00000 0.01455 0.01438 -1.35986 D36 -1.39199 0.00046 0.00000 0.04800 0.04701 -1.34498 D37 0.26294 0.00103 0.00000 0.02822 0.02832 0.29126 D38 2.95164 0.00069 0.00000 0.04584 0.04614 2.99778 D39 2.80217 0.00123 0.00000 0.09793 0.09833 2.90050 D40 -0.32391 0.00156 0.00000 0.08243 0.08268 -0.24123 D41 -1.72679 -0.00101 0.00000 -0.09659 -0.09636 -1.82315 D42 -1.71337 -0.00139 0.00000 -0.07333 -0.07249 -1.78586 D43 0.19979 -0.00159 0.00000 -0.05713 -0.05731 0.14248 D44 2.91245 -0.00188 0.00000 -0.08802 -0.08799 2.82445 D45 1.43211 -0.00064 0.00000 -0.11390 -0.11381 1.31829 D46 1.44552 -0.00102 0.00000 -0.09064 -0.08994 1.35558 D47 -2.92450 -0.00122 0.00000 -0.07444 -0.07476 -2.99926 D48 -0.21184 -0.00151 0.00000 -0.10533 -0.10545 -0.31729 D49 -0.00563 -0.00040 0.00000 0.08742 0.08743 0.08180 D50 0.42343 -0.00019 0.00000 0.08774 0.08679 0.51022 D51 -1.77276 0.00062 0.00000 0.04346 0.04277 -1.72999 D52 1.83922 -0.00019 0.00000 0.07377 0.07276 1.91198 D53 -0.44845 -0.00028 0.00000 0.08502 0.08616 -0.36229 D54 -0.01938 -0.00007 0.00000 0.08534 0.08552 0.06614 D55 -2.21557 0.00074 0.00000 0.04106 0.04149 -2.17408 D56 1.39641 -0.00007 0.00000 0.07137 0.07149 1.46790 D57 1.75520 0.00007 0.00000 0.05692 0.05760 1.81280 D58 2.18426 0.00028 0.00000 0.05724 0.05696 2.24122 D59 -0.01193 0.00109 0.00000 0.01296 0.01294 0.00101 D60 -2.68313 0.00028 0.00000 0.04328 0.04293 -2.64020 D61 -1.87128 -0.00049 0.00000 0.07455 0.07554 -1.79574 D62 -1.44221 -0.00028 0.00000 0.07487 0.07490 -1.36731 D63 2.64478 0.00052 0.00000 0.03059 0.03088 2.67566 D64 -0.02642 -0.00029 0.00000 0.06090 0.06087 0.03445 Item Value Threshold Converged? Maximum Force 0.003612 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.289970 0.001800 NO RMS Displacement 0.058664 0.001200 NO Predicted change in Energy=-1.626243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725602 -1.205475 0.654219 2 1 0 1.264780 -1.641565 1.470871 3 6 0 -0.657466 -1.187780 0.685475 4 1 0 -1.164670 -1.606332 1.531712 5 6 0 1.407617 -0.453870 -0.282179 6 1 0 0.981396 -0.266732 -1.256629 7 6 0 -1.384694 -0.446400 -0.231484 8 1 0 -1.015240 -0.327438 -1.220497 9 6 0 -2.806759 -0.340522 -0.126089 10 7 0 -3.941265 -0.258633 -0.057468 11 6 0 2.840466 -0.394410 -0.266559 12 7 0 3.979040 -0.349288 -0.273663 13 6 0 -1.167887 1.576294 1.552727 14 6 0 1.122617 1.524381 1.641907 15 8 0 -0.056612 1.349722 2.361125 16 8 0 2.186937 1.621104 2.155794 17 8 0 -2.262532 1.722975 1.986006 18 6 0 -0.663188 1.582625 0.151789 19 1 0 -1.252421 1.990846 -0.632892 20 6 0 0.716564 1.552204 0.206446 21 1 0 1.389545 1.962685 -0.521514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071357 0.000000 3 C 1.383534 2.125510 0.000000 4 H 2.122218 2.430467 1.071709 0.000000 5 C 1.380904 2.122311 2.395735 3.351870 0.000000 6 H 2.144297 3.067528 2.702955 3.764967 1.079925 7 C 2.411227 3.368404 1.385396 2.121961 2.792781 8 H 2.704818 3.764157 2.121537 3.038512 2.601281 9 C 3.719490 4.562940 2.448662 2.654626 4.218789 10 N 4.814838 5.599216 3.492652 3.471494 5.357159 11 C 2.445058 2.656473 3.710975 4.554520 1.434168 12 N 3.489825 3.475714 4.808347 5.594398 2.573563 13 C 3.482938 4.034747 2.941558 3.182698 3.757881 14 C 2.930061 3.173748 3.382199 3.878812 2.774312 15 O 3.170870 3.389162 3.099636 3.264042 3.519085 16 O 3.518490 3.458974 4.259377 4.694581 3.294931 17 O 4.390720 4.901777 3.569330 3.534964 4.832526 18 C 3.155104 3.981512 2.821347 3.510715 2.936643 19 H 3.973122 4.894541 3.492238 4.199155 3.629799 20 C 2.793810 3.478429 3.102409 3.907905 2.177301 21 H 3.443894 4.120168 3.946201 4.845373 2.428445 6 7 8 9 10 6 H 0.000000 7 C 2.584875 0.000000 8 H 1.997885 1.062447 0.000000 9 C 3.953945 1.429891 2.099391 0.000000 10 N 5.066620 2.569357 3.149444 1.139525 0.000000 11 C 2.110139 4.225626 3.972525 5.649229 6.786312 12 N 3.155774 5.364779 5.083286 6.787409 7.923774 13 C 3.988564 2.705865 3.367235 3.029606 3.694769 14 C 3.410211 3.698672 4.024055 4.695068 5.631155 15 O 4.096160 3.422203 4.069379 4.075103 4.850456 16 O 4.081898 4.767622 5.044809 5.830263 6.781357 17 O 4.999668 3.223980 4.005195 3.002524 3.304649 18 C 2.847529 2.187329 2.378119 2.893200 3.765609 19 H 3.236610 2.473619 2.403325 2.847471 3.552626 20 C 2.349309 2.932828 2.927176 4.013327 5.004413 21 H 2.382704 3.685676 3.393557 4.803133 5.793715 11 12 13 14 15 11 C 0.000000 12 N 1.139490 0.000000 13 C 4.822901 5.790892 0.000000 14 C 3.205465 3.916529 2.292826 0.000000 15 O 4.282497 5.110307 1.392757 1.392250 0.000000 16 O 3.218259 3.605044 3.408891 1.185839 2.269212 17 O 5.966402 6.953963 1.186378 3.408383 2.268505 18 C 4.044660 5.046145 1.489090 2.326573 2.302899 19 H 4.751355 5.742252 2.226192 3.321612 3.287117 20 C 2.919589 3.806564 2.316076 1.492046 2.298139 21 H 2.779581 3.480249 3.315454 2.223455 3.282789 16 17 18 19 20 16 O 0.000000 17 O 4.453873 0.000000 18 C 3.484356 2.437611 0.000000 19 H 4.443273 2.819700 1.062810 0.000000 20 C 2.442684 3.474336 1.381169 2.184902 0.000000 21 H 2.814337 4.436528 2.193512 2.644463 1.072998 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.775826 -1.266059 -1.028032 2 1 0 -1.305124 -1.052630 -1.934729 3 6 0 0.607453 -1.290464 -1.038471 4 1 0 1.124994 -1.088508 -1.954945 5 6 0 -1.460188 -1.263708 0.171359 6 1 0 -1.055942 -1.764276 1.038686 7 6 0 1.331321 -1.342572 0.141623 8 1 0 0.938059 -1.871287 0.975049 9 6 0 2.758397 -1.253506 0.131154 10 7 0 3.896384 -1.194356 0.132987 11 6 0 -2.889483 -1.148060 0.195423 12 7 0 -4.025847 -1.070327 0.228125 13 6 0 1.227923 1.360500 0.075161 14 6 0 -1.059667 1.474143 -0.030040 15 8 0 0.133326 1.752969 -0.691388 16 8 0 -2.105573 1.922891 -0.363088 17 8 0 2.338368 1.705131 -0.160712 18 6 0 0.684434 0.486678 1.151471 19 1 0 1.263775 0.270356 2.015840 20 6 0 -0.693511 0.556386 1.087929 21 1 0 -1.373605 0.431180 1.908368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1105030 0.5129200 0.3982040 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.1962614309 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.543210782 A.U. after 16 cycles Convg = 0.8153D-08 -V/T = 2.0021 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 -0.003788313 0.002347115 -0.000290281 2 1 0.000095167 -0.000766161 -0.000430222 3 6 -0.003401846 0.000005643 0.001235333 4 1 0.000054599 -0.000338293 -0.000046414 5 6 0.003535722 0.002867626 -0.006482417 6 1 0.002792459 -0.002939358 0.005995980 7 6 -0.001249197 -0.001969795 0.006904486 8 1 0.001806432 0.001894674 -0.006631232 9 6 0.001907856 -0.001591641 -0.000655154 10 7 0.000444113 -0.000214331 -0.000245167 11 6 -0.005420922 0.000924119 0.000351107 12 7 0.000130137 0.000267260 0.000360889 13 6 0.001250676 0.001692433 -0.000174913 14 6 -0.004801801 -0.001171348 -0.002260583 15 8 0.000499891 0.001559380 0.001131939 16 8 0.002585770 -0.001417674 0.000581039 17 8 -0.001789607 -0.000457652 0.001380703 18 6 0.002158974 -0.005154053 0.004734358 19 1 -0.001687934 0.001633494 -0.002318551 20 6 0.008684435 0.003165848 -0.005588544 21 1 -0.003806613 -0.000337283 0.002447646 ------------------------------------------------------------------- Cartesian Forces: Max 0.008684435 RMS 0.002940202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005686992 RMS 0.001323673 Search for a saddle point. Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05832 -0.00554 0.00252 0.00681 0.00788 Eigenvalues --- 0.01037 0.01457 0.01473 0.01976 0.02036 Eigenvalues --- 0.02194 0.02356 0.02438 0.02633 0.03236 Eigenvalues --- 0.03606 0.04004 0.04778 0.05227 0.06045 Eigenvalues --- 0.07575 0.08651 0.09175 0.09860 0.09918 Eigenvalues --- 0.11101 0.11789 0.12442 0.12474 0.12892 Eigenvalues --- 0.13802 0.14831 0.15418 0.15533 0.17258 Eigenvalues --- 0.18424 0.21391 0.23012 0.23742 0.25304 Eigenvalues --- 0.26773 0.27875 0.29090 0.31027 0.31579 Eigenvalues --- 0.33821 0.34583 0.39615 0.40334 0.40682 Eigenvalues --- 0.46844 0.49188 0.55057 0.63190 0.67980 Eigenvalues --- 1.44167 1.44203 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.49590 -0.45395 -0.27966 -0.24160 0.19571 D5 R15 D13 D9 R10 1 -0.18637 -0.18107 0.16222 -0.15291 -0.14933 RFO step: Lambda0=1.228778963D-05 Lambda=-5.54130196D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08655285 RMS(Int)= 0.00417103 Iteration 2 RMS(Cart)= 0.00519622 RMS(Int)= 0.00103417 Iteration 3 RMS(Cart)= 0.00001355 RMS(Int)= 0.00103411 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02457 0.00003 0.00000 0.00194 0.00194 2.02652 R2 2.61450 -0.00079 0.00000 -0.00277 -0.00198 2.61252 R3 2.60953 0.00196 0.00000 0.01145 0.01178 2.62132 R4 2.02524 0.00007 0.00000 -0.00122 -0.00122 2.02402 R5 2.61802 -0.00308 0.00000 -0.01053 -0.01007 2.60795 R6 2.04076 -0.00569 0.00000 -0.03246 -0.03182 2.00894 R7 2.71018 -0.00523 0.00000 -0.02183 -0.02183 2.68835 R8 4.11450 -0.00209 0.00000 -0.08453 -0.08433 4.03018 R9 4.58910 -0.00084 0.00000 -0.02140 -0.02164 4.56745 R10 4.43955 -0.00044 0.00000 0.02328 0.02242 4.46197 R11 2.00773 0.00547 0.00000 0.03543 0.03551 2.04325 R12 2.70210 -0.00254 0.00000 -0.01165 -0.01165 2.69045 R13 4.13345 0.00095 0.00000 0.09848 0.09928 4.23274 R14 4.67446 0.00099 0.00000 0.01282 0.01257 4.68703 R15 4.49399 0.00076 0.00000 0.02784 0.02689 4.52088 R16 2.15339 -0.00047 0.00000 -0.00025 -0.00025 2.15314 R17 2.15332 0.00014 0.00000 0.00008 0.00008 2.15341 R18 2.63193 0.00029 0.00000 0.00811 0.00842 2.64035 R19 2.24193 0.00210 0.00000 0.00026 0.00026 2.24219 R20 2.81397 0.00165 0.00000 -0.00434 -0.00522 2.80875 R21 2.63097 -0.00013 0.00000 -0.00291 -0.00177 2.62920 R22 2.24091 0.00246 0.00000 0.00646 0.00646 2.24737 R23 2.81956 -0.00138 0.00000 0.00164 0.00202 2.82157 R24 2.00842 0.00266 0.00000 0.01656 0.01697 2.02539 R25 2.61003 0.00105 0.00000 0.00499 0.00328 2.61331 R26 2.02767 -0.00357 0.00000 -0.02088 -0.01999 2.00769 A1 2.08413 -0.00109 0.00000 -0.00345 -0.00360 2.08053 A2 2.08275 -0.00081 0.00000 -0.01083 -0.01101 2.07174 A3 2.09680 0.00202 0.00000 0.01729 0.01736 2.11416 A4 2.07825 0.00092 0.00000 0.01229 0.01194 2.09018 A5 2.11372 -0.00192 0.00000 -0.03443 -0.03409 2.07963 A6 2.07510 0.00100 0.00000 0.02341 0.02335 2.09845 A7 2.10745 -0.00015 0.00000 0.00661 0.00701 2.11447 A8 2.10437 0.00082 0.00000 0.00052 0.00011 2.10448 A9 1.76455 -0.00039 0.00000 -0.00534 -0.00658 1.75798 A10 2.22028 -0.00106 0.00000 -0.01203 -0.01520 2.20508 A11 1.97900 -0.00053 0.00000 -0.01071 -0.01079 1.96821 A12 1.30331 0.00106 0.00000 0.08273 0.08299 1.38631 A13 1.85090 -0.00182 0.00000 -0.04130 -0.04130 1.80960 A14 1.53804 -0.00046 0.00000 -0.05760 -0.05710 1.48094 A15 2.08692 0.00079 0.00000 -0.00387 -0.00364 2.08328 A16 2.10935 -0.00122 0.00000 0.00334 0.00296 2.11230 A17 1.77959 0.00028 0.00000 -0.00846 -0.00885 1.77074 A18 2.22258 0.00087 0.00000 -0.00637 -0.00802 2.21457 A19 1.98904 0.00013 0.00000 -0.00355 -0.00369 1.98536 A20 1.28703 -0.00095 0.00000 -0.05558 -0.05567 1.23136 A21 1.81981 0.00169 0.00000 0.05382 0.05407 1.87388 A22 1.56298 0.00083 0.00000 0.05949 0.05975 1.62273 A23 2.14639 -0.00053 0.00000 0.00238 0.00422 2.15062 A24 1.85077 -0.00052 0.00000 -0.02021 -0.02397 1.82680 A25 2.28602 0.00105 0.00000 0.01783 0.01962 2.30564 A26 2.14906 -0.00023 0.00000 -0.00033 0.00063 2.14969 A27 1.84297 0.00144 0.00000 0.01389 0.01195 1.85493 A28 2.29116 -0.00121 0.00000 -0.01356 -0.01262 2.27854 A29 1.93431 -0.00027 0.00000 -0.00920 -0.01077 1.92354 A30 1.61993 0.00020 0.00000 0.01118 0.01321 1.63313 A31 1.89233 0.00086 0.00000 0.01773 0.01575 1.90807 A32 2.08208 0.00145 0.00000 0.01465 0.01487 2.09695 A33 1.36983 -0.00076 0.00000 -0.06282 -0.06282 1.30702 A34 1.72443 -0.00015 0.00000 0.03460 0.03428 1.75871 A35 2.10404 -0.00042 0.00000 -0.02812 -0.02741 2.07663 A36 1.87681 0.00010 0.00000 0.01668 0.01355 1.89036 A37 2.20374 0.00012 0.00000 0.02044 0.02235 2.22608 A38 1.68338 -0.00008 0.00000 0.01222 0.01325 1.69664 A39 1.90549 -0.00133 0.00000 -0.03661 -0.03851 1.86698 A40 2.15800 -0.00136 0.00000 -0.00012 -0.00265 2.15534 A41 1.67601 0.00010 0.00000 -0.05993 -0.05982 1.61619 A42 1.37248 0.00083 0.00000 0.06387 0.06345 1.43593 A43 1.88636 -0.00063 0.00000 -0.02186 -0.02387 1.86249 A44 2.08191 0.00157 0.00000 0.03311 0.03333 2.11524 A45 2.20344 -0.00088 0.00000 -0.01452 -0.01306 2.19038 A46 3.15282 0.00061 0.00000 0.01362 0.01362 3.16643 A47 3.15590 -0.00096 0.00000 -0.01528 -0.01528 3.14061 A48 3.13370 -0.00005 0.00000 0.00124 0.00124 3.13494 A49 3.15135 -0.00007 0.00000 0.00213 0.00213 3.15347 D1 0.00685 -0.00029 0.00000 0.00000 0.00031 0.00716 D2 2.95433 -0.00017 0.00000 0.01029 0.01014 2.96446 D3 -2.92246 -0.00081 0.00000 -0.01477 -0.01375 -2.93621 D4 0.02502 -0.00070 0.00000 -0.00448 -0.00393 0.02110 D5 2.80227 -0.00117 0.00000 -0.01561 -0.01572 2.78655 D6 0.13875 -0.00136 0.00000 -0.00410 -0.00400 0.13475 D7 -1.89113 0.00082 0.00000 0.05208 0.05278 -1.83835 D8 -1.84448 -0.00048 0.00000 0.09872 0.09817 -1.74631 D9 -0.55145 -0.00068 0.00000 0.00004 -0.00085 -0.55230 D10 3.06822 -0.00087 0.00000 0.01155 0.01087 3.07909 D11 1.03834 0.00131 0.00000 0.06773 0.06765 1.10599 D12 1.08499 0.00001 0.00000 0.11437 0.11304 1.19803 D13 0.58173 -0.00044 0.00000 -0.01884 -0.01768 0.56405 D14 -3.04845 -0.00110 0.00000 -0.02936 -0.02881 -3.07725 D15 -1.04415 0.00064 0.00000 0.03438 0.03523 -1.00892 D16 -1.01712 -0.00024 0.00000 0.06512 0.06584 -0.95127 D17 -2.75364 -0.00033 0.00000 -0.00977 -0.00909 -2.76273 D18 -0.10062 -0.00099 0.00000 -0.02029 -0.02022 -0.12084 D19 1.90367 0.00075 0.00000 0.04345 0.04382 1.94749 D20 1.93071 -0.00014 0.00000 0.07420 0.07443 2.00514 D21 0.97180 0.00039 0.00000 -0.12430 -0.12544 0.84636 D22 -0.97800 0.00145 0.00000 -0.09606 -0.09513 -1.07313 D23 -1.23723 0.00049 0.00000 -0.10330 -0.10469 -1.34192 D24 3.09615 0.00155 0.00000 -0.07507 -0.07437 3.02178 D25 -1.08383 0.00127 0.00000 -0.08815 -0.08710 -1.17093 D26 0.82783 0.00160 0.00000 -0.06318 -0.06456 0.76326 D27 1.12404 0.00079 0.00000 -0.06407 -0.06256 1.06149 D28 3.03569 0.00112 0.00000 -0.03910 -0.04002 2.99567 D29 -2.89910 -0.00057 0.00000 0.12701 0.12483 -2.77427 D30 0.24302 -0.00025 0.00000 0.11117 0.10905 0.35207 D31 1.78114 0.00027 0.00000 -0.12637 -0.12772 1.65341 D32 1.79602 -0.00004 0.00000 -0.08768 -0.08838 1.70765 D33 -2.85093 -0.00038 0.00000 -0.17752 -0.17681 -3.02774 D34 -0.14441 -0.00073 0.00000 -0.15201 -0.15188 -0.29629 D35 -1.35986 0.00064 0.00000 -0.14397 -0.14551 -1.50538 D36 -1.34498 0.00032 0.00000 -0.10528 -0.10616 -1.45114 D37 0.29126 -0.00001 0.00000 -0.19512 -0.19460 0.09666 D38 2.99778 -0.00037 0.00000 -0.16960 -0.16967 2.82811 D39 2.90050 0.00067 0.00000 -0.04465 -0.04309 2.85741 D40 -0.24123 0.00073 0.00000 -0.03580 -0.03481 -0.27603 D41 -1.82315 0.00036 0.00000 -0.02434 -0.02174 -1.84490 D42 -1.78586 -0.00009 0.00000 0.03390 0.03502 -1.75084 D43 0.14248 -0.00128 0.00000 -0.06476 -0.06417 0.07831 D44 2.82445 -0.00150 0.00000 -0.07676 -0.07670 2.74776 D45 1.31829 0.00043 0.00000 -0.01448 -0.01262 1.30568 D46 1.35558 -0.00002 0.00000 0.04377 0.04415 1.39973 D47 -2.99926 -0.00121 0.00000 -0.05490 -0.05504 -3.05430 D48 -0.31729 -0.00142 0.00000 -0.06689 -0.06757 -0.38486 D49 0.08180 -0.00023 0.00000 0.09595 0.09575 0.17755 D50 0.51022 -0.00102 0.00000 0.06836 0.06820 0.57842 D51 -1.72999 0.00070 0.00000 0.10704 0.10607 -1.62392 D52 1.91198 0.00010 0.00000 0.10432 0.10391 2.01590 D53 -0.36229 -0.00124 0.00000 0.08132 0.08126 -0.28103 D54 0.06614 -0.00204 0.00000 0.05373 0.05370 0.11984 D55 -2.17408 -0.00032 0.00000 0.09241 0.09157 -2.08250 D56 1.46790 -0.00091 0.00000 0.08970 0.08942 1.55732 D57 1.81280 0.00036 0.00000 0.12156 0.12221 1.93501 D58 2.24122 -0.00044 0.00000 0.09396 0.09465 2.33588 D59 0.00101 0.00128 0.00000 0.13265 0.13252 0.13353 D60 -2.64020 0.00069 0.00000 0.12993 0.13037 -2.50983 D61 -1.79574 -0.00020 0.00000 0.13331 0.13364 -1.66210 D62 -1.36731 -0.00100 0.00000 0.10571 0.10608 -1.26123 D63 2.67566 0.00072 0.00000 0.14440 0.14395 2.81961 D64 0.03445 0.00013 0.00000 0.14168 0.14180 0.17624 Item Value Threshold Converged? Maximum Force 0.005687 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.570003 0.001800 NO RMS Displacement 0.086756 0.001200 NO Predicted change in Energy=-2.495812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727732 -1.178300 0.643215 2 1 0 1.305753 -1.600092 1.441960 3 6 0 -0.652232 -1.203723 0.722737 4 1 0 -1.127477 -1.636118 1.579684 5 6 0 1.376703 -0.421126 -0.320986 6 1 0 0.939263 -0.254128 -1.275401 7 6 0 -1.391754 -0.480879 -0.191149 8 1 0 -1.014033 -0.352825 -1.196140 9 6 0 -2.811021 -0.415744 -0.099308 10 7 0 -3.948788 -0.380637 -0.049563 11 6 0 2.796981 -0.343248 -0.345032 12 7 0 3.933820 -0.269346 -0.370971 13 6 0 -1.176415 1.689835 1.506669 14 6 0 1.087093 1.424890 1.700244 15 8 0 -0.134945 1.303501 2.354189 16 8 0 2.131502 1.432074 2.269004 17 8 0 -2.244548 2.024607 1.900160 18 6 0 -0.604770 1.590142 0.138295 19 1 0 -1.184025 1.939149 -0.693205 20 6 0 0.773223 1.544412 0.245395 21 1 0 1.459767 1.991946 -0.430703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072386 0.000000 3 C 1.382487 2.123228 0.000000 4 H 2.127997 2.437391 1.071065 0.000000 5 C 1.387140 2.122021 2.412135 3.370411 0.000000 6 H 2.140076 3.054503 2.725278 3.785871 1.063086 7 C 2.382180 3.346077 1.380067 2.130790 2.772144 8 H 2.664278 3.727822 2.130027 3.060213 2.546798 9 C 3.695349 4.552584 2.440705 2.672573 4.193591 10 N 4.794377 5.596599 3.484422 3.491486 5.332557 11 C 2.440437 2.645138 3.711821 4.558225 1.422615 12 N 3.483356 3.458951 4.806364 5.593733 2.562105 13 C 3.549300 4.121768 3.043353 3.327114 3.783503 14 C 2.832498 3.043852 3.300057 3.780029 2.752638 15 O 3.135440 3.367288 3.035687 3.197864 3.523632 16 O 3.380504 3.249599 4.133708 4.528786 3.272937 17 O 4.546755 5.094412 3.787336 3.840763 4.901894 18 C 3.113644 3.940462 2.854734 3.572055 2.860485 19 H 3.893497 4.825365 3.487884 4.236951 3.502395 20 C 2.751997 3.406356 3.132414 3.938115 2.132678 21 H 3.426315 4.053804 4.000408 4.888592 2.416993 6 7 8 9 10 6 H 0.000000 7 C 2.580825 0.000000 8 H 1.957393 1.081239 0.000000 9 C 3.933694 1.423726 2.106221 0.000000 10 N 5.041004 2.562912 3.150904 1.139394 0.000000 11 C 2.079579 4.193820 3.904908 5.613851 6.752340 12 N 3.128194 5.332806 5.016884 6.751898 7.889943 13 C 3.999375 2.764229 3.391755 3.112003 3.794044 14 C 3.419857 3.654313 3.995502 4.671361 5.628663 15 O 4.093172 3.352958 4.015102 4.017067 4.812457 16 O 4.102136 4.703730 5.008740 5.783759 6.755117 17 O 5.041178 3.373173 4.093095 3.205320 3.534269 18 C 2.789965 2.239868 2.392349 2.991250 3.886093 19 H 3.107695 2.480272 2.352654 2.923243 3.666006 20 C 2.361173 2.996581 2.978559 4.099736 5.107857 21 H 2.455461 3.781987 3.493355 4.913901 5.918352 11 12 13 14 15 11 C 0.000000 12 N 1.139534 0.000000 13 C 4.832194 5.786054 0.000000 14 C 3.198935 3.906946 2.287167 0.000000 15 O 4.312049 5.143462 1.397212 1.391315 0.000000 16 O 3.229212 3.621139 3.404395 1.189256 2.271689 17 O 6.005385 6.970832 1.186515 3.391085 2.275206 18 C 3.942526 4.931110 1.486326 2.308548 2.283218 19 H 4.602061 5.583334 2.213969 3.339316 3.285000 20 C 2.829746 3.695808 2.326595 1.493113 2.308640 21 H 2.692325 3.352305 3.285443 2.236376 3.282178 16 17 18 19 20 16 O 0.000000 17 O 4.431361 0.000000 18 C 3.471612 2.445772 0.000000 19 H 4.474877 2.803133 1.071790 0.000000 20 C 2.439782 3.475022 1.382905 2.206265 0.000000 21 H 2.837799 4.376750 2.178880 2.657316 1.062421 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.799526 -1.244922 -1.005096 2 1 0 -1.362890 -1.026271 -1.891000 3 6 0 0.580496 -1.286522 -1.076371 4 1 0 1.070682 -1.094473 -2.009117 5 6 0 -1.454917 -1.247524 0.217448 6 1 0 -1.047372 -1.753669 1.058802 7 6 0 1.312218 -1.356699 0.091637 8 1 0 0.902393 -1.881931 0.943254 9 6 0 2.735370 -1.323087 0.069151 10 7 0 3.874713 -1.324543 0.058479 11 6 0 -2.871145 -1.128076 0.279613 12 7 0 -4.004554 -1.027884 0.341924 13 6 0 1.242545 1.405243 0.179850 14 6 0 -1.020565 1.445882 -0.148499 15 8 0 0.219547 1.706817 -0.722774 16 8 0 -2.042020 1.870756 -0.584895 17 8 0 2.336499 1.857194 0.097262 18 6 0 0.616911 0.483098 1.163413 19 1 0 1.177533 0.187629 2.027782 20 6 0 -0.756873 0.589530 1.045868 21 1 0 -1.450744 0.536038 1.848626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0795376 0.5169399 0.3996614 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.6073026060 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.540171024 A.U. after 16 cycles Convg = 0.6629D-08 -V/T = 2.0021 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 0.003309762 -0.003654470 0.001143506 2 1 0.000128568 -0.000224963 -0.000783433 3 6 0.003422121 0.004270469 -0.002546499 4 1 -0.000115846 0.000270806 -0.000254775 5 6 0.000842384 -0.001095547 0.007863348 6 1 -0.004283225 0.000396967 -0.004945911 7 6 0.002976230 0.001067925 -0.007001871 8 1 -0.003762138 -0.000049352 0.007241361 9 6 -0.000332125 0.000825658 -0.000391513 10 7 -0.000830953 0.000898416 0.000778436 11 6 0.005308157 -0.000221846 0.002756082 12 7 -0.000032094 -0.000224454 -0.000532168 13 6 0.003346103 -0.005333705 -0.002640988 14 6 0.004945646 0.004571625 0.003789783 15 8 0.003639076 0.004461845 0.003276338 16 8 -0.002966260 -0.002880055 -0.001628632 17 8 -0.001167084 -0.003293089 -0.000910599 18 6 -0.014359900 0.004195719 -0.004671810 19 1 0.005739414 0.003766121 0.002558862 20 6 -0.009624319 -0.008015293 -0.000688506 21 1 0.003816483 0.000267220 -0.002411013 ------------------------------------------------------------------- Cartesian Forces: Max 0.014359900 RMS 0.003973178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006725054 RMS 0.001902368 Search for a saddle point. Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05822 0.00028 0.00330 0.00723 0.00785 Eigenvalues --- 0.01150 0.01448 0.01511 0.01973 0.02113 Eigenvalues --- 0.02206 0.02401 0.02433 0.02632 0.03407 Eigenvalues --- 0.03609 0.04020 0.04803 0.05320 0.06023 Eigenvalues --- 0.07807 0.08627 0.09234 0.09852 0.09902 Eigenvalues --- 0.11099 0.11868 0.12447 0.12466 0.12887 Eigenvalues --- 0.13753 0.14807 0.15435 0.15642 0.17470 Eigenvalues --- 0.18370 0.21403 0.23010 0.23702 0.25296 Eigenvalues --- 0.26816 0.27827 0.29125 0.31404 0.31618 Eigenvalues --- 0.33657 0.34503 0.39582 0.40335 0.40673 Eigenvalues --- 0.46801 0.49125 0.54868 0.63202 0.68000 Eigenvalues --- 1.44169 1.44204 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.49455 -0.45440 -0.27870 -0.24414 0.19486 D5 R15 D13 D9 R10 1 -0.18715 -0.17787 0.16074 -0.15349 -0.15068 RFO step: Lambda0=3.944898803D-05 Lambda=-5.50961424D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04792009 RMS(Int)= 0.00154191 Iteration 2 RMS(Cart)= 0.00179214 RMS(Int)= 0.00044603 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00044602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02652 -0.00043 0.00000 -0.00142 -0.00142 2.02509 R2 2.61252 0.00079 0.00000 0.00042 0.00076 2.61328 R3 2.62132 -0.00303 0.00000 -0.00981 -0.00967 2.61164 R4 2.02402 -0.00026 0.00000 0.00073 0.00073 2.02475 R5 2.60795 0.00220 0.00000 0.00137 0.00157 2.60952 R6 2.00894 0.00668 0.00000 0.01870 0.01861 2.02756 R7 2.68835 0.00521 0.00000 0.00907 0.00907 2.69742 R8 4.03018 0.00101 0.00000 0.05853 0.05871 4.08889 R9 4.56745 0.00010 0.00000 0.04100 0.04071 4.60816 R10 4.46197 0.00048 0.00000 0.02002 0.01995 4.48192 R11 2.04325 -0.00673 0.00000 -0.02373 -0.02381 2.01943 R12 2.69045 0.00126 0.00000 0.00339 0.00339 2.69384 R13 4.23274 -0.00318 0.00000 -0.04449 -0.04411 4.18863 R14 4.68703 0.00007 0.00000 0.02300 0.02271 4.70975 R15 4.52088 -0.00183 0.00000 -0.03046 -0.03066 4.49023 R16 2.15314 0.00089 0.00000 0.00031 0.00031 2.15346 R17 2.15341 -0.00003 0.00000 -0.00009 -0.00009 2.15332 R18 2.64035 0.00261 0.00000 -0.00214 -0.00217 2.63818 R19 2.24219 -0.00018 0.00000 0.00231 0.00231 2.24449 R20 2.80875 -0.00212 0.00000 0.00168 0.00134 2.81008 R21 2.62920 -0.00153 0.00000 -0.00829 -0.00793 2.62127 R22 2.24737 -0.00340 0.00000 -0.00255 -0.00255 2.24482 R23 2.82157 0.00253 0.00000 0.00144 0.00168 2.82325 R24 2.02539 -0.00360 0.00000 -0.01366 -0.01348 2.01191 R25 2.61331 0.00228 0.00000 0.00436 0.00382 2.61713 R26 2.00769 0.00396 0.00000 0.01027 0.01059 2.01827 A1 2.08053 0.00205 0.00000 0.00332 0.00326 2.08379 A2 2.07174 0.00144 0.00000 0.00764 0.00754 2.07928 A3 2.11416 -0.00366 0.00000 -0.01225 -0.01215 2.10200 A4 2.09018 -0.00232 0.00000 -0.01191 -0.01207 2.07812 A5 2.07963 0.00499 0.00000 0.02961 0.02981 2.10944 A6 2.09845 -0.00267 0.00000 -0.01827 -0.01832 2.08013 A7 2.11447 -0.00181 0.00000 -0.01095 -0.01077 2.10370 A8 2.10448 -0.00110 0.00000 -0.00211 -0.00202 2.10247 A9 1.75798 0.00024 0.00000 -0.00029 -0.00084 1.75713 A10 2.20508 0.00102 0.00000 0.00148 0.00066 2.20573 A11 1.96821 0.00297 0.00000 0.01688 0.01664 1.98485 A12 1.38631 -0.00026 0.00000 -0.02896 -0.02903 1.35728 A13 1.80960 0.00149 0.00000 0.01347 0.01359 1.82319 A14 1.48094 0.00028 0.00000 0.02473 0.02495 1.50589 A15 2.08328 0.00128 0.00000 0.00984 0.00992 2.09319 A16 2.11230 0.00098 0.00000 -0.00186 -0.00196 2.11034 A17 1.77074 -0.00070 0.00000 0.00866 0.00862 1.77936 A18 2.21457 -0.00174 0.00000 0.00381 0.00349 2.21806 A19 1.98536 -0.00161 0.00000 -0.00024 -0.00043 1.98493 A20 1.23136 0.00023 0.00000 0.01137 0.01129 1.24265 A21 1.87388 -0.00234 0.00000 -0.03194 -0.03188 1.84200 A22 1.62273 -0.00034 0.00000 -0.02581 -0.02571 1.59702 A23 2.15062 -0.00056 0.00000 -0.00979 -0.00890 2.14172 A24 1.82680 0.00261 0.00000 0.02567 0.02388 1.85068 A25 2.30564 -0.00206 0.00000 -0.01579 -0.01491 2.29073 A26 2.14969 -0.00013 0.00000 -0.00243 -0.00202 2.14767 A27 1.85493 -0.00039 0.00000 -0.00035 -0.00152 1.85341 A28 2.27854 0.00053 0.00000 0.00299 0.00341 2.28194 A29 1.92354 -0.00060 0.00000 0.00887 0.00742 1.93096 A30 1.63313 -0.00014 0.00000 -0.01732 -0.01677 1.61636 A31 1.90807 -0.00251 0.00000 -0.01975 -0.02056 1.88751 A32 2.09695 -0.00156 0.00000 -0.01724 -0.01713 2.07982 A33 1.30702 0.00108 0.00000 0.03580 0.03596 1.34298 A34 1.75871 -0.00030 0.00000 -0.02290 -0.02333 1.73538 A35 2.07663 0.00382 0.00000 0.03592 0.03644 2.11307 A36 1.89036 -0.00174 0.00000 -0.01181 -0.01332 1.87705 A37 2.22608 -0.00177 0.00000 -0.02360 -0.02277 2.20331 A38 1.69664 -0.00143 0.00000 -0.03149 -0.03155 1.66509 A39 1.86698 0.00322 0.00000 0.03483 0.03456 1.90154 A40 2.15534 0.00001 0.00000 -0.02466 -0.02554 2.12980 A41 1.61619 0.00099 0.00000 0.04349 0.04372 1.65991 A42 1.43593 -0.00019 0.00000 -0.01865 -0.01910 1.41683 A43 1.86249 0.00108 0.00000 0.01698 0.01665 1.87914 A44 2.11524 -0.00219 0.00000 -0.02077 -0.02081 2.09443 A45 2.19038 0.00087 0.00000 0.00486 0.00514 2.19553 A46 3.16643 -0.00246 0.00000 -0.01316 -0.01316 3.15327 A47 3.14061 0.00121 0.00000 0.00917 0.00917 3.14978 A48 3.13494 0.00004 0.00000 -0.00097 -0.00097 3.13397 A49 3.15347 0.00026 0.00000 -0.00159 -0.00159 3.15188 D1 0.00716 -0.00002 0.00000 -0.00584 -0.00570 0.00146 D2 2.96446 -0.00030 0.00000 -0.01126 -0.01120 2.95327 D3 -2.93621 0.00081 0.00000 0.00076 0.00113 -2.93507 D4 0.02110 0.00053 0.00000 -0.00465 -0.00437 0.01673 D5 2.78655 0.00087 0.00000 -0.00349 -0.00349 2.78306 D6 0.13475 -0.00006 0.00000 -0.01719 -0.01721 0.11754 D7 -1.83835 -0.00159 0.00000 -0.03283 -0.03265 -1.87100 D8 -1.74631 -0.00030 0.00000 -0.05373 -0.05370 -1.80001 D9 -0.55230 0.00011 0.00000 -0.01053 -0.01077 -0.56307 D10 3.07909 -0.00081 0.00000 -0.02423 -0.02449 3.05460 D11 1.10599 -0.00234 0.00000 -0.03987 -0.03993 1.06606 D12 1.19803 -0.00105 0.00000 -0.06077 -0.06098 1.13705 D13 0.56405 0.00081 0.00000 0.00072 0.00101 0.56506 D14 -3.07725 0.00186 0.00000 0.01836 0.01851 -3.05874 D15 -1.00892 -0.00117 0.00000 -0.01710 -0.01685 -1.02577 D16 -0.95127 0.00047 0.00000 -0.02375 -0.02349 -0.97476 D17 -2.76273 0.00057 0.00000 -0.00400 -0.00382 -2.76654 D18 -0.12084 0.00162 0.00000 0.01364 0.01369 -0.10715 D19 1.94749 -0.00141 0.00000 -0.02182 -0.02167 1.92582 D20 2.00514 0.00023 0.00000 -0.02847 -0.02831 1.97683 D21 0.84636 0.00074 0.00000 0.06481 0.06427 0.91063 D22 -1.07313 -0.00068 0.00000 0.04969 0.05029 -1.02284 D23 -1.34192 0.00125 0.00000 0.06180 0.06130 -1.28062 D24 3.02178 -0.00017 0.00000 0.04669 0.04732 3.06910 D25 -1.17093 0.00061 0.00000 0.04954 0.04985 -1.12107 D26 0.76326 -0.00182 0.00000 0.02594 0.02545 0.78871 D27 1.06149 0.00020 0.00000 0.03619 0.03661 1.09810 D28 2.99567 -0.00224 0.00000 0.01260 0.01221 3.00789 D29 -2.77427 -0.00133 0.00000 -0.10283 -0.10387 -2.87814 D30 0.35207 -0.00194 0.00000 -0.09757 -0.09876 0.25332 D31 1.65341 0.00023 0.00000 0.07227 0.07193 1.72534 D32 1.70765 0.00056 0.00000 0.05192 0.05179 1.75943 D33 -3.02774 0.00326 0.00000 0.10871 0.10907 -2.91866 D34 -0.29629 0.00332 0.00000 0.10239 0.10242 -0.19387 D35 -1.50538 -0.00043 0.00000 0.07833 0.07778 -1.42760 D36 -1.45114 -0.00010 0.00000 0.05799 0.05764 -1.39350 D37 0.09666 0.00260 0.00000 0.11478 0.11493 0.21159 D38 2.82811 0.00266 0.00000 0.10845 0.10827 2.93638 D39 2.85741 0.00189 0.00000 0.08923 0.08963 2.94704 D40 -0.27603 0.00095 0.00000 0.06375 0.06384 -0.21220 D41 -1.84490 -0.00160 0.00000 -0.02601 -0.02511 -1.87001 D42 -1.75084 -0.00052 0.00000 -0.05329 -0.05209 -1.80293 D43 0.07831 0.00160 0.00000 0.00397 0.00414 0.08245 D44 2.74776 0.00152 0.00000 0.00884 0.00880 2.75655 D45 1.30568 -0.00263 0.00000 -0.05405 -0.05362 1.25206 D46 1.39973 -0.00155 0.00000 -0.08132 -0.08059 1.31914 D47 -3.05430 0.00056 0.00000 -0.02406 -0.02436 -3.07867 D48 -0.38486 0.00049 0.00000 -0.01920 -0.01971 -0.40457 D49 0.17755 -0.00100 0.00000 -0.04850 -0.04862 0.12894 D50 0.57842 -0.00035 0.00000 -0.03755 -0.03730 0.54112 D51 -1.62392 -0.00106 0.00000 -0.03323 -0.03344 -1.65736 D52 2.01590 0.00009 0.00000 -0.02969 -0.02971 1.98619 D53 -0.28103 -0.00009 0.00000 -0.04253 -0.04278 -0.32381 D54 0.11984 0.00057 0.00000 -0.03158 -0.03147 0.08837 D55 -2.08250 -0.00014 0.00000 -0.02726 -0.02760 -2.11011 D56 1.55732 0.00100 0.00000 -0.02372 -0.02387 1.53344 D57 1.93501 -0.00291 0.00000 -0.08105 -0.08076 1.85425 D58 2.33588 -0.00225 0.00000 -0.07010 -0.06945 2.26643 D59 0.13353 -0.00296 0.00000 -0.06578 -0.06558 0.06795 D60 -2.50983 -0.00182 0.00000 -0.06224 -0.06185 -2.57168 D61 -1.66210 -0.00114 0.00000 -0.06955 -0.06966 -1.73176 D62 -1.26123 -0.00049 0.00000 -0.05860 -0.05835 -1.31958 D63 2.81961 -0.00120 0.00000 -0.05427 -0.05448 2.76513 D64 0.17624 -0.00005 0.00000 -0.05073 -0.05075 0.12549 Item Value Threshold Converged? Maximum Force 0.006725 0.000450 NO RMS Force 0.001902 0.000300 NO Maximum Displacement 0.322217 0.001800 NO RMS Displacement 0.047768 0.001200 NO Predicted change in Energy=-3.317091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732642 -1.187837 0.652300 2 1 0 1.287240 -1.612239 1.465136 3 6 0 -0.649398 -1.187368 0.700713 4 1 0 -1.140546 -1.611470 1.553306 5 6 0 1.400039 -0.441884 -0.300653 6 1 0 0.968218 -0.284129 -1.270104 7 6 0 -1.389866 -0.460385 -0.210378 8 1 0 -1.026582 -0.325680 -1.206302 9 6 0 -2.808805 -0.377837 -0.101296 10 7 0 -3.944401 -0.315751 -0.029430 11 6 0 2.824857 -0.357135 -0.285937 12 7 0 3.962107 -0.285792 -0.288571 13 6 0 -1.174782 1.630326 1.523738 14 6 0 1.103288 1.455497 1.657520 15 8 0 -0.090601 1.341422 2.354451 16 8 0 2.166268 1.448101 2.187752 17 8 0 -2.263162 1.854098 1.943344 18 6 0 -0.647033 1.599395 0.133850 19 1 0 -1.218216 1.981351 -0.679388 20 6 0 0.734823 1.551996 0.212889 21 1 0 1.415740 1.989710 -0.483843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071634 0.000000 3 C 1.382888 2.124953 0.000000 4 H 2.121347 2.429388 1.071450 0.000000 5 C 1.382021 2.121430 2.399724 3.355543 0.000000 6 H 2.137246 3.057318 2.704930 3.765683 1.072936 7 C 2.403838 3.361698 1.380900 2.120788 2.791427 8 H 2.700478 3.761062 2.126377 3.046585 2.592719 9 C 3.710236 4.555771 2.441638 2.653799 4.214050 10 N 4.806248 5.593271 3.485666 3.470669 5.352804 11 C 2.438795 2.646848 3.705836 4.547593 1.427412 12 N 3.482581 3.462638 4.801823 5.584533 2.566847 13 C 3.512793 4.071759 2.982080 3.242112 3.775204 14 C 2.852203 3.079262 3.312420 3.801571 2.742729 15 O 3.157879 3.378378 3.072765 3.234778 3.528706 16 O 3.370618 3.265048 4.133396 4.549562 3.217345 17 O 4.460382 4.984930 3.660448 3.663680 4.870944 18 C 3.152928 3.978483 2.843833 3.545147 2.923374 19 H 3.952593 4.877518 3.502715 4.230758 3.587585 20 C 2.774846 3.447560 3.107757 3.914236 2.163745 21 H 3.443000 4.097447 3.970113 4.863443 2.438536 6 7 8 9 10 6 H 0.000000 7 C 2.591264 0.000000 8 H 1.996252 1.068637 0.000000 9 C 3.954845 1.425518 2.097637 0.000000 10 N 5.066962 2.565017 3.146236 1.139560 0.000000 11 C 2.102624 4.216665 3.960006 5.636726 6.774243 12 N 3.150680 5.355392 5.072558 6.774127 7.910811 13 C 4.007885 2.724793 3.361703 3.056712 3.724291 14 C 3.408156 3.657249 3.988786 4.664657 5.609125 15 O 4.111072 3.393073 4.041565 4.046625 4.825027 16 O 4.048791 4.694618 4.985999 5.772793 6.735529 17 O 5.033893 3.279939 4.025026 3.075681 3.380332 18 C 2.850927 2.216526 2.376127 2.939047 3.816685 19 H 3.203410 2.492290 2.374185 2.903434 3.623701 20 C 2.371728 2.956879 2.939781 4.047254 5.044040 21 H 2.447208 3.734860 3.442080 4.857819 5.852586 11 12 13 14 15 11 C 0.000000 12 N 1.139489 0.000000 13 C 4.818925 5.774392 0.000000 14 C 3.166459 3.871977 2.288682 0.000000 15 O 4.284465 5.104687 1.396065 1.387118 0.000000 16 O 3.132371 3.516191 3.411266 1.187909 2.265530 17 O 5.978895 6.950867 1.187735 3.401994 2.269772 18 C 4.007275 4.997653 1.487032 2.325059 2.303743 19 H 4.687191 5.668194 2.231338 3.335722 3.299273 20 C 2.874343 3.747571 2.317553 1.494001 2.304768 21 H 2.744533 3.420531 3.297020 2.229001 3.277995 16 17 18 19 20 16 O 0.000000 17 O 4.454707 0.000000 18 C 3.486554 2.439471 0.000000 19 H 4.467614 2.826098 1.064658 0.000000 20 C 2.441293 3.474717 1.384925 2.189717 0.000000 21 H 2.827375 4.409529 2.188360 2.641217 1.068025 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.796849 -1.246808 -1.012469 2 1 0 -1.339892 -1.023451 -1.908915 3 6 0 0.585111 -1.283460 -1.047412 4 1 0 1.087855 -1.085874 -1.972730 5 6 0 -1.467034 -1.253552 0.196163 6 1 0 -1.061567 -1.775490 1.041367 7 6 0 1.321750 -1.347215 0.118857 8 1 0 0.931361 -1.864628 0.968483 9 6 0 2.745572 -1.283925 0.090132 10 7 0 3.884426 -1.246215 0.076423 11 6 0 -2.886517 -1.109056 0.237345 12 7 0 -4.019841 -1.000109 0.283616 13 6 0 1.240650 1.376344 0.130939 14 6 0 -1.036735 1.440375 -0.086961 15 8 0 0.174249 1.741013 -0.692956 16 8 0 -2.081388 1.826971 -0.499722 17 8 0 2.349661 1.763143 -0.045684 18 6 0 0.667026 0.487605 1.176100 19 1 0 1.225054 0.230664 2.045631 20 6 0 -0.712320 0.570010 1.083192 21 1 0 -1.399012 0.492115 1.897479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1164936 0.5135382 0.4009852 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 934.4307713318 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.543320720 A.U. after 14 cycles Convg = 0.5324D-08 -V/T = 2.0021 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 -0.000849245 0.000009826 -0.000501493 2 1 -0.000054986 -0.000277506 -0.000258375 3 6 -0.001730256 0.000116410 0.001530935 4 1 -0.000163015 -0.000116090 0.000004219 5 6 0.001176835 0.000939380 -0.001039149 6 1 0.000565690 -0.000352545 0.001381351 7 6 0.000686946 -0.000918762 0.000000150 8 1 0.000554075 0.000683484 -0.001713778 9 6 -0.000407140 0.000050062 0.000205851 10 7 0.000094930 -0.000019963 -0.000004768 11 6 0.000239563 0.000234872 0.000075903 12 7 -0.000059031 -0.000008651 -0.000035484 13 6 -0.002639613 0.001037306 0.000899397 14 6 0.001605391 0.000924483 -0.000370460 15 8 -0.000809376 0.001793847 -0.000998843 16 8 -0.000020197 -0.000194559 -0.000194498 17 8 0.000377541 -0.001916487 -0.000577563 18 6 0.004671004 -0.003200731 0.004036075 19 1 -0.000819623 0.002782758 0.000063281 20 6 -0.002401798 -0.000226628 -0.002008165 21 1 -0.000017694 -0.001340508 -0.000494588 ------------------------------------------------------------------- Cartesian Forces: Max 0.004671004 RMS 0.001307884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001728453 RMS 0.000499858 Search for a saddle point. Step number 17 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05840 0.00052 0.00381 0.00590 0.00801 Eigenvalues --- 0.01172 0.01440 0.01539 0.01969 0.02204 Eigenvalues --- 0.02207 0.02407 0.02452 0.02632 0.03505 Eigenvalues --- 0.03615 0.04020 0.04792 0.05338 0.06054 Eigenvalues --- 0.07961 0.08687 0.09251 0.09857 0.09923 Eigenvalues --- 0.11102 0.11887 0.12447 0.12471 0.12887 Eigenvalues --- 0.13853 0.14826 0.15428 0.15659 0.17611 Eigenvalues --- 0.18434 0.21439 0.23015 0.23813 0.25316 Eigenvalues --- 0.26830 0.27989 0.29194 0.31517 0.31664 Eigenvalues --- 0.33798 0.34602 0.39606 0.40341 0.40680 Eigenvalues --- 0.46831 0.49264 0.55056 0.63214 0.68009 Eigenvalues --- 1.44169 1.44204 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.49354 -0.45474 -0.28113 -0.24308 0.19606 D5 R15 D13 D9 R10 1 -0.18550 -0.17826 0.16260 -0.15214 -0.15070 RFO step: Lambda0=1.438352642D-06 Lambda=-2.87129561D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10153593 RMS(Int)= 0.00545251 Iteration 2 RMS(Cart)= 0.00643283 RMS(Int)= 0.00168166 Iteration 3 RMS(Cart)= 0.00002520 RMS(Int)= 0.00168152 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00168152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02509 -0.00011 0.00000 -0.00017 -0.00017 2.02493 R2 2.61328 0.00062 0.00000 0.00526 0.00607 2.61935 R3 2.61164 0.00115 0.00000 0.01006 0.01040 2.62204 R4 2.02475 0.00012 0.00000 0.00017 0.00017 2.02492 R5 2.60952 -0.00046 0.00000 0.00264 0.00311 2.61263 R6 2.02756 -0.00108 0.00000 -0.01058 -0.00913 2.01843 R7 2.69742 0.00019 0.00000 0.00246 0.00246 2.69988 R8 4.08889 -0.00008 0.00000 -0.00528 -0.00609 4.08280 R9 4.60816 -0.00047 0.00000 -0.00998 -0.00957 4.59860 R10 4.48192 -0.00025 0.00000 -0.03840 -0.03973 4.44218 R11 2.01943 0.00139 0.00000 0.01461 0.01628 2.03571 R12 2.69384 0.00033 0.00000 0.00372 0.00372 2.69756 R13 4.18863 0.00014 0.00000 -0.02733 -0.02809 4.16054 R14 4.70975 0.00062 0.00000 -0.06071 -0.05925 4.65050 R15 4.49023 0.00006 0.00000 -0.00020 -0.00223 4.48800 R16 2.15346 -0.00010 0.00000 -0.00035 -0.00035 2.15310 R17 2.15332 -0.00006 0.00000 -0.00036 -0.00036 2.15296 R18 2.63818 -0.00061 0.00000 -0.01608 -0.01625 2.62193 R19 2.24449 -0.00091 0.00000 -0.00275 -0.00275 2.24174 R20 2.81008 -0.00003 0.00000 0.00234 0.00210 2.81218 R21 2.62127 0.00104 0.00000 0.02208 0.02227 2.64354 R22 2.24482 -0.00010 0.00000 -0.00216 -0.00216 2.24266 R23 2.82325 -0.00046 0.00000 -0.00125 -0.00102 2.82223 R24 2.01191 0.00100 0.00000 0.01866 0.01955 2.03146 R25 2.61713 -0.00173 0.00000 -0.02499 -0.02581 2.59132 R26 2.01827 0.00002 0.00000 0.00002 0.00127 2.01954 A1 2.08379 -0.00028 0.00000 -0.00396 -0.00393 2.07986 A2 2.07928 -0.00011 0.00000 -0.00426 -0.00379 2.07549 A3 2.10200 0.00041 0.00000 0.01249 0.01144 2.11344 A4 2.07812 0.00068 0.00000 0.01422 0.01428 2.09240 A5 2.10944 -0.00106 0.00000 -0.01922 -0.01999 2.08945 A6 2.08013 0.00040 0.00000 0.00705 0.00741 2.08754 A7 2.10370 -0.00031 0.00000 -0.00631 -0.00434 2.09935 A8 2.10247 0.00043 0.00000 0.00707 0.00627 2.10874 A9 1.75713 -0.00021 0.00000 0.01985 0.01903 1.77616 A10 2.20573 -0.00013 0.00000 0.03112 0.02490 2.23064 A11 1.98485 -0.00009 0.00000 -0.01035 -0.01136 1.97349 A12 1.35728 0.00007 0.00000 -0.07191 -0.07124 1.28604 A13 1.82319 -0.00005 0.00000 0.01320 0.01367 1.83686 A14 1.50589 -0.00008 0.00000 0.05042 0.05211 1.55800 A15 2.09319 -0.00006 0.00000 0.00806 0.01066 2.10386 A16 2.11034 -0.00038 0.00000 -0.00377 -0.00422 2.10612 A17 1.77936 0.00028 0.00000 -0.02854 -0.02885 1.75051 A18 2.21806 0.00049 0.00000 -0.01005 -0.01639 2.20167 A19 1.98493 0.00046 0.00000 0.00731 0.00512 1.99005 A20 1.24265 -0.00002 0.00000 0.05670 0.05771 1.30036 A21 1.84200 0.00002 0.00000 -0.00205 -0.00140 1.84060 A22 1.59702 -0.00028 0.00000 -0.05490 -0.05324 1.54378 A23 2.14172 0.00080 0.00000 0.01374 0.01477 2.15649 A24 1.85068 -0.00126 0.00000 -0.01306 -0.01534 1.83534 A25 2.29073 0.00046 0.00000 -0.00047 0.00058 2.29131 A26 2.14767 0.00045 0.00000 -0.00234 -0.00171 2.14596 A27 1.85341 -0.00058 0.00000 -0.00772 -0.00904 1.84437 A28 2.28194 0.00012 0.00000 0.01015 0.01083 2.29277 A29 1.93096 0.00071 0.00000 0.02411 0.02202 1.95298 A30 1.61636 -0.00038 0.00000 0.06879 0.07104 1.68739 A31 1.88751 0.00017 0.00000 0.02113 0.01566 1.90317 A32 2.07982 -0.00006 0.00000 0.07571 0.07677 2.15659 A33 1.34298 0.00020 0.00000 0.02881 0.03155 1.37452 A34 1.73538 -0.00047 0.00000 -0.04392 -0.04678 1.68860 A35 2.11307 -0.00113 0.00000 -0.06169 -0.06145 2.05162 A36 1.87705 0.00142 0.00000 0.03239 0.02996 1.90700 A37 2.20331 -0.00028 0.00000 0.00065 0.00144 2.20475 A38 1.66509 0.00025 0.00000 0.01427 0.01781 1.68290 A39 1.90154 0.00017 0.00000 0.00249 -0.00210 1.89944 A40 2.12980 0.00002 0.00000 0.02482 0.02377 2.15357 A41 1.65991 0.00037 0.00000 0.05361 0.05155 1.71147 A42 1.41683 -0.00016 0.00000 -0.06144 -0.05974 1.35708 A43 1.87914 -0.00018 0.00000 -0.00453 -0.00490 1.87424 A44 2.09443 -0.00008 0.00000 -0.00104 -0.00255 2.09188 A45 2.19553 0.00018 0.00000 -0.00060 0.00160 2.19713 A46 3.15327 0.00002 0.00000 0.00334 0.00334 3.15662 A47 3.14978 0.00007 0.00000 0.00695 0.00695 3.15674 A48 3.13397 0.00002 0.00000 0.00056 0.00056 3.13453 A49 3.15188 0.00004 0.00000 0.00108 0.00108 3.15295 D1 0.00146 -0.00014 0.00000 0.00174 0.00160 0.00306 D2 2.95327 -0.00002 0.00000 0.01499 0.01302 2.96629 D3 -2.93507 -0.00024 0.00000 -0.02163 -0.02000 -2.95507 D4 0.01673 -0.00012 0.00000 -0.00839 -0.00857 0.00815 D5 2.78306 -0.00013 0.00000 -0.02873 -0.02834 2.75472 D6 0.11754 -0.00017 0.00000 -0.00273 -0.00296 0.11458 D7 -1.87100 -0.00016 0.00000 -0.03697 -0.03751 -1.90851 D8 -1.80001 -0.00037 0.00000 -0.11460 -0.11631 -1.91632 D9 -0.56307 -0.00005 0.00000 -0.00539 -0.00682 -0.56988 D10 3.05460 -0.00009 0.00000 0.02062 0.01856 3.07316 D11 1.06606 -0.00008 0.00000 -0.01363 -0.01599 1.05007 D12 1.13705 -0.00029 0.00000 -0.09126 -0.09479 1.04226 D13 0.56506 -0.00026 0.00000 -0.02880 -0.02699 0.53807 D14 -3.05874 -0.00008 0.00000 0.00090 0.00299 -3.05575 D15 -1.02577 -0.00005 0.00000 -0.02584 -0.02275 -1.04851 D16 -0.97476 -0.00047 0.00000 -0.10687 -0.10484 -1.07960 D17 -2.76654 -0.00011 0.00000 -0.01478 -0.01485 -2.78139 D18 -0.10715 0.00007 0.00000 0.01493 0.01513 -0.09203 D19 1.92582 0.00010 0.00000 -0.01181 -0.01061 1.91521 D20 1.97683 -0.00032 0.00000 -0.09285 -0.09271 1.88412 D21 0.91063 0.00047 0.00000 0.14712 0.14618 1.05681 D22 -1.02284 0.00053 0.00000 0.14569 0.14477 -0.87806 D23 -1.28062 0.00011 0.00000 0.12479 0.12410 -1.15651 D24 3.06910 0.00016 0.00000 0.12337 0.12270 -3.09139 D25 -1.12107 -0.00030 0.00000 0.09435 0.09369 -1.02738 D26 0.78871 0.00110 0.00000 0.15732 0.15732 0.94603 D27 1.09810 -0.00059 0.00000 0.07454 0.07411 1.17221 D28 3.00789 0.00082 0.00000 0.13751 0.13773 -3.13756 D29 -2.87814 -0.00047 0.00000 -0.13871 -0.13957 -3.01771 D30 0.25332 -0.00052 0.00000 -0.11923 -0.11937 0.13395 D31 1.72534 0.00083 0.00000 0.17337 0.17294 1.89828 D32 1.75943 0.00094 0.00000 0.13168 0.13056 1.88999 D33 -2.91866 0.00052 0.00000 0.18060 0.17850 -2.74017 D34 -0.19387 0.00055 0.00000 0.12137 0.12187 -0.07200 D35 -1.42760 0.00077 0.00000 0.19528 0.19545 -1.23215 D36 -1.39350 0.00089 0.00000 0.15359 0.15306 -1.24044 D37 0.21159 0.00047 0.00000 0.20251 0.20100 0.41259 D38 2.93638 0.00050 0.00000 0.14328 0.14438 3.08076 D39 2.94704 0.00012 0.00000 0.06362 0.06596 3.01301 D40 -0.21220 0.00008 0.00000 0.06842 0.07059 -0.14161 D41 -1.87001 -0.00009 0.00000 0.00156 0.00421 -1.86580 D42 -1.80293 -0.00021 0.00000 -0.07079 -0.07016 -1.87309 D43 0.08245 0.00015 0.00000 0.00863 0.00759 0.09004 D44 2.75655 0.00004 0.00000 -0.00327 -0.00282 2.75374 D45 1.25206 -0.00012 0.00000 0.00667 0.00917 1.26123 D46 1.31914 -0.00025 0.00000 -0.06568 -0.06520 1.25394 D47 -3.07867 0.00011 0.00000 0.01375 0.01255 -3.06612 D48 -0.40457 0.00001 0.00000 0.00184 0.00215 -0.40242 D49 0.12894 -0.00032 0.00000 -0.16078 -0.16125 -0.03231 D50 0.54112 -0.00046 0.00000 -0.12559 -0.12874 0.41237 D51 -1.65736 -0.00059 0.00000 -0.17601 -0.17847 -1.83583 D52 1.98619 -0.00038 0.00000 -0.16298 -0.16567 1.82051 D53 -0.32381 -0.00043 0.00000 -0.14112 -0.13776 -0.46157 D54 0.08837 -0.00057 0.00000 -0.10593 -0.10526 -0.01689 D55 -2.11011 -0.00070 0.00000 -0.15635 -0.15499 -2.26509 D56 1.53344 -0.00049 0.00000 -0.14332 -0.14219 1.39125 D57 1.85425 -0.00014 0.00000 -0.06384 -0.06205 1.79220 D58 2.26643 -0.00027 0.00000 -0.02865 -0.02955 2.23688 D59 0.06795 -0.00041 0.00000 -0.07907 -0.07928 -0.01133 D60 -2.57168 -0.00020 0.00000 -0.06604 -0.06648 -2.63816 D61 -1.73176 -0.00033 0.00000 -0.14547 -0.14323 -1.87499 D62 -1.31958 -0.00047 0.00000 -0.11028 -0.11073 -1.43031 D63 2.76513 -0.00061 0.00000 -0.16070 -0.16046 2.60467 D64 0.12549 -0.00040 0.00000 -0.14767 -0.14766 -0.02217 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.401918 0.001800 NO RMS Displacement 0.101874 0.001200 NO Predicted change in Energy=-2.562689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681211 -1.201306 0.669322 2 1 0 1.207916 -1.643794 1.490902 3 6 0 -0.704872 -1.205958 0.674356 4 1 0 -1.234336 -1.646339 1.495288 5 6 0 1.391860 -0.453455 -0.258537 6 1 0 1.000904 -0.301294 -1.240805 7 6 0 -1.396132 -0.462606 -0.264272 8 1 0 -0.979704 -0.293373 -1.243260 9 6 0 -2.819643 -0.368707 -0.214133 10 7 0 -3.956674 -0.299053 -0.192221 11 6 0 2.818083 -0.386627 -0.207007 12 7 0 3.956062 -0.335466 -0.187312 13 6 0 -1.114560 1.578702 1.627279 14 6 0 1.193772 1.585631 1.591629 15 8 0 0.044946 1.489029 2.383961 16 8 0 2.287300 1.660787 2.046555 17 8 0 -2.201447 1.643865 2.098115 18 6 0 -0.657746 1.556320 0.211163 19 1 0 -1.310808 1.982592 -0.528724 20 6 0 0.713109 1.550675 0.178063 21 1 0 1.322589 1.954765 -0.601266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071545 0.000000 3 C 1.386100 2.125372 0.000000 4 H 2.132977 2.442257 1.071539 0.000000 5 C 1.387525 2.123978 2.415127 3.375764 0.000000 6 H 2.135605 3.050801 2.719546 3.780430 1.068106 7 C 2.394291 3.355132 1.382547 2.126841 2.788014 8 H 2.690901 3.752994 2.141401 3.065127 2.572863 9 C 3.705360 4.555681 2.441855 2.658508 4.212590 10 N 4.802738 5.595911 3.485347 3.474765 5.351173 11 C 2.449056 2.656313 3.722810 4.572393 1.428717 12 N 3.494016 3.475691 4.819184 5.611573 2.567903 13 C 3.445420 3.974541 2.971571 3.229962 3.737393 14 C 2.979998 3.231027 3.498458 4.043590 2.760476 15 O 3.253109 3.458993 3.278404 3.500976 3.545450 16 O 3.559195 3.520522 4.365117 4.862395 3.253503 17 O 4.294900 4.775057 3.519704 3.481974 4.781675 18 C 3.099551 3.919077 2.801240 3.498350 2.908729 19 H 3.942164 4.855259 3.461417 4.155913 3.648526 20 C 2.795666 3.488984 3.139427 3.968440 2.160523 21 H 3.462159 4.164127 3.965852 4.888901 2.433472 6 7 8 9 10 6 H 0.000000 7 C 2.593342 0.000000 8 H 1.980625 1.077251 0.000000 9 C 3.956663 1.427485 2.109539 0.000000 10 N 5.067259 2.566771 3.157066 1.139373 0.000000 11 C 2.092405 4.215289 3.937728 5.637759 6.775338 12 N 3.137511 5.354257 5.047631 6.775840 7.912821 13 C 4.029328 2.797175 3.429700 3.176557 3.861885 14 C 3.408866 3.787776 4.036242 4.815363 5.767256 15 O 4.154280 3.591479 4.169364 4.290356 5.083986 16 O 4.038727 4.839049 5.031395 5.942258 6.916668 17 O 5.018674 3.265980 4.050967 3.127156 3.478705 18 C 2.882718 2.201662 2.374946 2.925817 3.806317 19 H 3.326742 2.460936 2.408362 2.811434 3.509949 20 C 2.350702 2.949213 2.878591 4.039577 5.036415 21 H 2.366917 3.653586 3.281285 4.765132 5.754791 11 12 13 14 15 11 C 0.000000 12 N 1.139299 0.000000 13 C 4.763696 5.715591 0.000000 14 C 3.124624 3.805981 2.308618 0.000000 15 O 4.233377 5.023649 1.387467 1.398901 0.000000 16 O 3.090659 3.429279 3.428583 1.186764 2.274092 17 O 5.884910 6.859726 1.186278 3.433283 2.269794 18 C 4.003910 5.002485 1.488141 2.309689 2.284591 19 H 4.771209 5.764536 2.202269 3.305510 3.250447 20 C 2.886578 3.769319 2.332678 1.493461 2.305694 21 H 2.806076 3.514498 3.323783 2.227475 3.280375 16 17 18 19 20 16 O 0.000000 17 O 4.489075 0.000000 18 C 3.471725 2.439521 0.000000 19 H 4.436440 2.794326 1.075003 0.000000 20 C 2.445703 3.491407 1.371266 2.186857 0.000000 21 H 2.833381 4.449960 2.177275 2.634542 1.068695 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.656075 -1.293205 -1.037990 2 1 0 -1.182860 -1.108138 -1.952570 3 6 0 0.729992 -1.285165 -1.043248 4 1 0 1.259346 -1.092517 -1.954767 5 6 0 -1.367941 -1.319876 0.152708 6 1 0 -0.974862 -1.831511 1.003924 7 6 0 1.420065 -1.313730 0.154424 8 1 0 1.005673 -1.815048 1.013162 9 6 0 2.842894 -1.200952 0.177903 10 7 0 3.979464 -1.126614 0.207128 11 6 0 -2.794650 -1.244175 0.154473 12 7 0 -3.932942 -1.199182 0.170917 13 6 0 1.121866 1.463982 0.014513 14 6 0 -1.186353 1.432461 0.043648 15 8 0 -0.039408 1.874046 -0.624514 16 8 0 -2.281628 1.775551 -0.258130 17 8 0 2.206970 1.822800 -0.303379 18 6 0 0.669429 0.534867 1.085311 19 1 0 1.322411 0.390580 1.926992 20 6 0 -0.701270 0.501005 1.105492 21 1 0 -1.310569 0.306762 1.961725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0885444 0.5139159 0.3944186 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 930.5788835179 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.542984964 A.U. after 17 cycles Convg = 0.6109D-08 -V/T = 2.0022 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 0.000141349 -0.001093890 0.000503604 2 1 0.000262533 0.000191856 0.000227145 3 6 0.006240823 0.001666573 -0.004170362 4 1 0.000369039 0.000219541 -0.000072237 5 6 -0.001051542 -0.001354646 0.004295920 6 1 -0.001535330 -0.000214606 -0.002065455 7 6 0.000315611 0.004649350 -0.000533031 8 1 -0.002619571 -0.001789722 0.004450399 9 6 0.001325119 0.000118757 -0.000728208 10 7 -0.000382782 0.000275047 0.000248298 11 6 -0.001318643 -0.000338854 0.000961254 12 7 0.000340819 0.000073201 0.000129688 13 6 0.009791647 -0.002229479 -0.002883290 14 6 -0.005692750 -0.001694882 0.001685377 15 8 0.005311219 -0.001863279 0.005308423 16 8 -0.001082912 0.000564179 0.000039811 17 8 -0.001573827 0.000587701 0.001319199 18 6 -0.022910726 0.005030308 -0.011685254 19 1 0.005063280 -0.003240937 0.000918756 20 6 0.009743925 0.000266449 0.001318500 21 1 -0.000737282 0.000177332 0.000731463 ------------------------------------------------------------------- Cartesian Forces: Max 0.022910726 RMS 0.004329973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007259438 RMS 0.001704082 Search for a saddle point. Step number 18 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05861 0.00216 0.00327 0.00807 0.00826 Eigenvalues --- 0.01068 0.01471 0.01523 0.01973 0.02202 Eigenvalues --- 0.02247 0.02412 0.02492 0.02650 0.03608 Eigenvalues --- 0.03658 0.04036 0.04801 0.05358 0.06085 Eigenvalues --- 0.08149 0.08933 0.09315 0.09837 0.09992 Eigenvalues --- 0.11112 0.11909 0.12445 0.12480 0.12909 Eigenvalues --- 0.14131 0.14831 0.15448 0.15738 0.17747 Eigenvalues --- 0.18603 0.21445 0.22989 0.24141 0.25392 Eigenvalues --- 0.26975 0.28827 0.29449 0.31673 0.31866 Eigenvalues --- 0.33955 0.34525 0.39666 0.40348 0.40697 Eigenvalues --- 0.46970 0.49322 0.55181 0.63233 0.68149 Eigenvalues --- 1.44169 1.44206 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.48818 -0.46598 -0.28457 -0.25608 0.18834 D5 R15 R10 D13 D9 1 -0.18321 -0.17420 -0.15991 0.15705 -0.15330 RFO step: Lambda0=1.316728154D-04 Lambda=-2.40489782D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02032104 RMS(Int)= 0.00046634 Iteration 2 RMS(Cart)= 0.00047350 RMS(Int)= 0.00017192 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00017192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02493 0.00022 0.00000 0.00024 0.00024 2.02517 R2 2.61935 -0.00288 0.00000 -0.00570 -0.00579 2.61356 R3 2.62204 -0.00371 0.00000 -0.01224 -0.01238 2.60966 R4 2.02492 -0.00033 0.00000 0.00028 0.00028 2.02519 R5 2.61263 0.00102 0.00000 -0.00144 -0.00140 2.61124 R6 2.01843 0.00238 0.00000 0.00405 0.00405 2.02247 R7 2.69988 -0.00095 0.00000 -0.00089 -0.00089 2.69899 R8 4.08280 0.00005 0.00000 0.04637 0.04630 4.12910 R9 4.59860 0.00037 0.00000 0.03967 0.03971 4.63831 R10 4.44218 0.00029 0.00000 0.02844 0.02845 4.47063 R11 2.03571 -0.00463 0.00000 -0.01293 -0.01272 2.02299 R12 2.69756 -0.00093 0.00000 0.00048 0.00048 2.69803 R13 4.16054 -0.00256 0.00000 -0.01616 -0.01623 4.14431 R14 4.65050 -0.00195 0.00000 -0.00120 -0.00093 4.64957 R15 4.48800 -0.00063 0.00000 -0.00047 -0.00068 4.48732 R16 2.15310 0.00040 0.00000 0.00022 0.00022 2.15332 R17 2.15296 0.00035 0.00000 0.00038 0.00038 2.15335 R18 2.62193 0.00273 0.00000 0.00810 0.00795 2.62988 R19 2.24174 0.00200 0.00000 0.00209 0.00209 2.24383 R20 2.81218 0.00080 0.00000 0.00707 0.00721 2.81939 R21 2.64354 -0.00428 0.00000 -0.01681 -0.01699 2.62654 R22 2.24266 -0.00095 0.00000 0.00161 0.00161 2.24427 R23 2.82223 0.00140 0.00000 -0.00523 -0.00525 2.81698 R24 2.03146 -0.00371 0.00000 -0.01644 -0.01651 2.01495 R25 2.59132 0.00726 0.00000 0.02050 0.02079 2.61211 R26 2.01954 -0.00105 0.00000 -0.00441 -0.00443 2.01511 A1 2.07986 0.00083 0.00000 0.00069 0.00072 2.08059 A2 2.07549 0.00042 0.00000 0.00455 0.00460 2.08008 A3 2.11344 -0.00137 0.00000 -0.00749 -0.00766 2.10578 A4 2.09240 -0.00260 0.00000 -0.01272 -0.01277 2.07963 A5 2.08945 0.00451 0.00000 0.01899 0.01898 2.10843 A6 2.08754 -0.00195 0.00000 -0.00918 -0.00925 2.07829 A7 2.09935 0.00013 0.00000 0.00021 0.00006 2.09942 A8 2.10874 -0.00106 0.00000 -0.00124 -0.00127 2.10746 A9 1.77616 0.00048 0.00000 -0.00333 -0.00335 1.77282 A10 2.23064 0.00018 0.00000 -0.00853 -0.00854 2.22210 A11 1.97349 0.00095 0.00000 0.00836 0.00841 1.98189 A12 1.28604 -0.00010 0.00000 -0.00011 -0.00012 1.28592 A13 1.83686 0.00000 0.00000 -0.00378 -0.00381 1.83305 A14 1.55800 0.00039 0.00000 -0.00216 -0.00216 1.55584 A15 2.10386 0.00074 0.00000 -0.00177 -0.00184 2.10201 A16 2.10612 0.00092 0.00000 0.00095 0.00085 2.10697 A17 1.75051 -0.00084 0.00000 0.01226 0.01245 1.76296 A18 2.20167 -0.00143 0.00000 0.00941 0.00922 2.21089 A19 1.99005 -0.00174 0.00000 -0.00621 -0.00620 1.98384 A20 1.30036 0.00023 0.00000 -0.00266 -0.00247 1.29789 A21 1.84060 -0.00078 0.00000 -0.00686 -0.00695 1.83365 A22 1.54378 0.00066 0.00000 0.00560 0.00563 1.54941 A23 2.15649 -0.00312 0.00000 -0.01286 -0.01284 2.14364 A24 1.83534 0.00494 0.00000 0.01709 0.01705 1.85239 A25 2.29131 -0.00183 0.00000 -0.00430 -0.00430 2.28701 A26 2.14596 -0.00215 0.00000 -0.00255 -0.00244 2.14352 A27 1.84437 0.00331 0.00000 0.00958 0.00936 1.85372 A28 2.29277 -0.00116 0.00000 -0.00699 -0.00688 2.28589 A29 1.95298 -0.00307 0.00000 -0.01483 -0.01533 1.93765 A30 1.68739 0.00118 0.00000 -0.02638 -0.02656 1.66083 A31 1.90317 -0.00117 0.00000 -0.00499 -0.00549 1.89769 A32 2.15659 0.00016 0.00000 -0.02926 -0.02944 2.12716 A33 1.37452 -0.00030 0.00000 -0.00207 -0.00163 1.37289 A34 1.68860 0.00122 0.00000 0.00763 0.00715 1.69575 A35 2.05162 0.00499 0.00000 0.04621 0.04646 2.09808 A36 1.90700 -0.00527 0.00000 -0.02564 -0.02596 1.88105 A37 2.20475 0.00013 0.00000 -0.00852 -0.00865 2.19610 A38 1.68290 -0.00094 0.00000 -0.02929 -0.02929 1.65361 A39 1.89944 0.00027 0.00000 0.00123 0.00133 1.90077 A40 2.15357 -0.00038 0.00000 -0.03165 -0.03172 2.12184 A41 1.71147 -0.00016 0.00000 -0.00280 -0.00274 1.70872 A42 1.35708 0.00026 0.00000 0.00599 0.00600 1.36308 A43 1.87424 0.00010 0.00000 0.00670 0.00661 1.88085 A44 2.09188 0.00032 0.00000 0.00731 0.00722 2.09910 A45 2.19713 -0.00034 0.00000 -0.00061 -0.00081 2.19632 A46 3.15662 -0.00075 0.00000 -0.00341 -0.00341 3.15321 A47 3.15674 -0.00028 0.00000 -0.00371 -0.00371 3.15303 A48 3.13453 -0.00006 0.00000 -0.00209 -0.00209 3.13244 A49 3.15295 -0.00009 0.00000 -0.00253 -0.00253 3.15042 D1 0.00306 0.00013 0.00000 -0.00264 -0.00267 0.00040 D2 2.96629 -0.00040 0.00000 -0.02221 -0.02222 2.94407 D3 -2.95507 0.00081 0.00000 0.01107 0.01102 -2.94405 D4 0.00815 0.00029 0.00000 -0.00850 -0.00853 -0.00038 D5 2.75472 0.00017 0.00000 0.01997 0.01998 2.77470 D6 0.11458 -0.00016 0.00000 0.00077 0.00078 0.11536 D7 -1.90851 0.00003 0.00000 0.00878 0.00883 -1.89968 D8 -1.91632 0.00024 0.00000 0.01473 0.01462 -1.90170 D9 -0.56988 -0.00047 0.00000 0.00589 0.00590 -0.56398 D10 3.07316 -0.00080 0.00000 -0.01331 -0.01330 3.05986 D11 1.05007 -0.00061 0.00000 -0.00529 -0.00525 1.04482 D12 1.04226 -0.00040 0.00000 0.00065 0.00054 1.04280 D13 0.53807 0.00143 0.00000 0.02103 0.02108 0.55915 D14 -3.05575 0.00081 0.00000 0.00140 0.00139 -3.05436 D15 -1.04851 -0.00035 0.00000 0.00230 0.00230 -1.04622 D16 -1.07960 0.00145 0.00000 0.02019 0.02016 -1.05944 D17 -2.78139 0.00084 0.00000 0.00115 0.00117 -2.78022 D18 -0.09203 0.00022 0.00000 -0.01849 -0.01851 -0.11054 D19 1.91521 -0.00094 0.00000 -0.01759 -0.01761 1.89760 D20 1.88412 0.00086 0.00000 0.00031 0.00026 1.88438 D21 1.05681 -0.00067 0.00000 -0.01511 -0.01513 1.04167 D22 -0.87806 -0.00046 0.00000 -0.01074 -0.01082 -0.88888 D23 -1.15651 0.00029 0.00000 -0.01029 -0.01030 -1.16681 D24 -3.09139 0.00050 0.00000 -0.00592 -0.00598 -3.09737 D25 -1.02738 0.00210 0.00000 0.01320 0.01328 -1.01410 D26 0.94603 -0.00349 0.00000 -0.02740 -0.02718 0.91885 D27 1.17221 0.00240 0.00000 0.01716 0.01714 1.18935 D28 -3.13756 -0.00319 0.00000 -0.02344 -0.02332 3.12230 D29 -3.01771 -0.00047 0.00000 0.03875 0.03903 -2.97868 D30 0.13395 -0.00011 0.00000 0.04523 0.04546 0.17941 D31 1.89828 -0.00181 0.00000 -0.05061 -0.05020 1.84807 D32 1.88999 -0.00237 0.00000 -0.05753 -0.05693 1.83306 D33 -2.74017 0.00086 0.00000 -0.04446 -0.04484 -2.78501 D34 -0.07200 0.00041 0.00000 -0.02680 -0.02706 -0.09905 D35 -1.23215 -0.00141 0.00000 -0.04336 -0.04299 -1.27514 D36 -1.24044 -0.00196 0.00000 -0.05029 -0.04972 -1.29016 D37 0.41259 0.00126 0.00000 -0.03722 -0.03763 0.37497 D38 3.08076 0.00082 0.00000 -0.01955 -0.01984 3.06092 D39 3.01301 0.00032 0.00000 -0.04806 -0.04785 2.96516 D40 -0.14161 0.00001 0.00000 -0.04479 -0.04457 -0.18618 D41 -1.86580 0.00064 0.00000 0.03566 0.03570 -1.83010 D42 -1.87309 0.00096 0.00000 0.04490 0.04477 -1.82832 D43 0.09004 0.00059 0.00000 0.02742 0.02752 0.11756 D44 2.75374 0.00061 0.00000 0.05161 0.05184 2.80558 D45 1.26123 0.00029 0.00000 0.03939 0.03941 1.30064 D46 1.25394 0.00060 0.00000 0.04862 0.04848 1.30242 D47 -3.06612 0.00024 0.00000 0.03114 0.03123 -3.03488 D48 -0.40242 0.00026 0.00000 0.05534 0.05555 -0.34687 D49 -0.03231 0.00015 0.00000 0.01428 0.01422 -0.01809 D50 0.41237 0.00059 0.00000 0.00963 0.00952 0.42189 D51 -1.83583 0.00106 0.00000 0.04406 0.04401 -1.79183 D52 1.82051 0.00080 0.00000 0.01502 0.01496 1.83547 D53 -0.46157 0.00008 0.00000 0.01079 0.01091 -0.45066 D54 -0.01689 0.00052 0.00000 0.00613 0.00622 -0.01067 D55 -2.26509 0.00099 0.00000 0.04057 0.04070 -2.22439 D56 1.39125 0.00072 0.00000 0.01153 0.01165 1.40291 D57 1.79220 -0.00138 0.00000 -0.02976 -0.02955 1.76265 D58 2.23688 -0.00094 0.00000 -0.03442 -0.03425 2.20263 D59 -0.01133 -0.00047 0.00000 0.00002 0.00024 -0.01109 D60 -2.63816 -0.00073 0.00000 -0.02902 -0.02881 -2.66698 D61 -1.87499 -0.00043 0.00000 0.00785 0.00787 -1.86712 D62 -1.43031 0.00001 0.00000 0.00319 0.00317 -1.42713 D63 2.60467 0.00048 0.00000 0.03763 0.03766 2.64233 D64 -0.02217 0.00022 0.00000 0.00859 0.00861 -0.01356 Item Value Threshold Converged? Maximum Force 0.007259 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.147998 0.001800 NO RMS Displacement 0.020378 0.001200 NO Predicted change in Energy=-1.214123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689715 -1.197999 0.671082 2 1 0 1.209286 -1.628352 1.503743 3 6 0 -0.693304 -1.191404 0.668834 4 1 0 -1.218767 -1.616678 1.500423 5 6 0 1.398798 -0.461548 -0.257321 6 1 0 1.004394 -0.309061 -1.240490 7 6 0 -1.395894 -0.448591 -0.260673 8 1 0 -0.999231 -0.293608 -1.242838 9 6 0 -2.819313 -0.357971 -0.196593 10 7 0 -3.956042 -0.286542 -0.162208 11 6 0 2.823791 -0.387136 -0.196123 12 7 0 3.961355 -0.329180 -0.163645 13 6 0 -1.112952 1.558443 1.614337 14 6 0 1.179482 1.562221 1.584313 15 8 0 0.044708 1.410712 2.372460 16 8 0 2.272483 1.651472 2.040183 17 8 0 -2.194648 1.630514 2.098710 18 6 0 -0.675391 1.573556 0.188068 19 1 0 -1.306895 1.991651 -0.562482 20 6 0 0.706749 1.566334 0.170578 21 1 0 1.323507 1.967554 -0.601262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071672 0.000000 3 C 1.383037 2.123169 0.000000 4 H 2.122594 2.428084 1.071686 0.000000 5 C 1.380975 2.121012 2.401530 3.357922 0.000000 6 H 2.131511 3.051773 2.703003 3.763630 1.070246 7 C 2.404069 3.360352 1.381806 2.120675 2.794725 8 H 2.708053 3.768660 2.134038 3.053554 2.598074 9 C 3.711035 4.553528 2.442025 2.650651 4.219819 10 N 4.807097 5.590748 3.486383 3.467892 5.358543 11 C 2.442094 2.652694 3.710115 4.553275 1.428246 12 N 3.486437 3.470146 4.806485 5.591104 2.567682 13 C 3.425976 3.944703 2.937982 3.178926 3.727245 14 C 2.948335 3.191729 3.453676 3.982968 2.745060 15 O 3.180581 3.368504 3.196562 3.394394 3.500666 16 O 3.535403 3.489326 4.331100 4.812585 3.241404 17 O 4.284642 4.749838 3.501685 3.443043 4.779169 18 C 3.127033 3.941475 2.806504 3.492153 2.939776 19 H 3.960051 4.868765 3.467632 4.157329 3.664981 20 C 2.809329 3.497983 3.132655 3.950654 2.185025 21 H 3.470055 4.168289 3.957232 4.871033 2.454486 6 7 8 9 10 6 H 0.000000 7 C 2.596324 0.000000 8 H 2.003686 1.070518 0.000000 9 C 3.963944 1.427739 2.100350 0.000000 10 N 5.076330 2.567160 3.148102 1.139490 0.000000 11 C 2.099286 4.220626 3.964827 5.643179 6.780664 12 N 3.147001 5.359458 5.076744 6.780809 7.917512 13 C 4.015067 2.761142 3.406827 3.140665 3.826649 14 C 3.392913 3.752320 4.022893 4.780076 5.730782 15 O 4.114854 3.530684 4.130967 4.234488 5.031024 16 O 4.026729 4.812608 5.026497 5.913325 6.884834 17 O 5.014586 3.244591 4.036980 3.100435 3.448095 18 C 2.899432 2.193074 2.374587 2.911213 3.787523 19 H 3.330920 2.460445 2.404152 2.818157 3.516868 20 C 2.365758 2.943979 2.892662 4.033718 5.028471 21 H 2.386089 3.653615 3.304479 4.768100 5.757374 11 12 13 14 15 11 C 0.000000 12 N 1.139502 0.000000 13 C 4.749841 5.698503 0.000000 14 C 3.110257 3.790986 2.292634 0.000000 15 O 4.189651 4.979877 1.391672 1.389907 0.000000 16 O 3.075862 3.410591 3.413381 1.187617 2.265250 17 O 5.875534 6.845073 1.187383 3.413799 2.266708 18 C 4.029416 5.024293 1.491956 2.321677 2.305781 19 H 4.780733 5.770597 2.227964 3.312886 3.283017 20 C 2.903856 3.781156 2.322890 1.490684 2.304517 21 H 2.821269 3.524875 3.318522 2.227505 3.284574 16 17 18 19 20 16 O 0.000000 17 O 4.467564 0.000000 18 C 3.482292 2.441708 0.000000 19 H 4.438641 2.828510 1.066267 0.000000 20 C 2.440121 3.484239 1.382270 2.184728 0.000000 21 H 2.824481 4.447568 2.184919 2.630798 1.066352 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.672332 -1.282488 -1.034014 2 1 0 -1.192208 -1.077615 -1.948475 3 6 0 0.710681 -1.277091 -1.028112 4 1 0 1.235835 -1.067664 -1.938532 5 6 0 -1.381322 -1.316005 0.150596 6 1 0 -0.986215 -1.830642 1.001752 7 6 0 1.413359 -1.304618 0.161373 8 1 0 1.017395 -1.817721 1.013398 9 6 0 2.836633 -1.192167 0.170472 10 7 0 3.973263 -1.113875 0.189995 11 6 0 -2.806438 -1.221509 0.151607 12 7 0 -3.944085 -1.157708 0.164028 13 6 0 1.126862 1.437723 0.015112 14 6 0 -1.165548 1.418352 0.040639 15 8 0 -0.031310 1.810361 -0.660557 16 8 0 -2.259028 1.778332 -0.251165 17 8 0 2.208069 1.805678 -0.309662 18 6 0 0.690520 0.531958 1.117441 19 1 0 1.322269 0.370619 1.961116 20 6 0 -0.691598 0.513395 1.126255 21 1 0 -1.308074 0.323829 1.975447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1077342 0.5134827 0.3976670 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.7271477063 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.544134428 A.U. after 15 cycles Convg = 0.4142D-08 -V/T = 2.0021 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 0.000077140 0.000262577 0.000808001 2 1 0.000079937 -0.000263649 -0.000213835 3 6 -0.000691578 0.000292623 0.000555177 4 1 -0.000157277 -0.000292603 -0.000221602 5 6 0.001781014 0.000231000 -0.000440358 6 1 -0.000452680 -0.000110523 -0.000514138 7 6 -0.000558311 0.000680292 0.000753398 8 1 0.000344050 -0.000107336 -0.000245956 9 6 0.000792779 0.000187042 0.000187410 10 7 0.000024018 0.000022045 0.000025530 11 6 -0.000787266 0.000143823 0.000252797 12 7 -0.000168813 -0.000067899 -0.000064287 13 6 -0.000116090 -0.001267058 -0.000093769 14 6 0.001406361 -0.000195495 0.000221601 15 8 -0.001035076 -0.000121721 -0.000884481 16 8 0.000166568 0.000048120 -0.000190449 17 8 -0.000186769 0.000487281 -0.000122405 18 6 0.001302814 -0.000391240 0.000274697 19 1 -0.000730117 0.000042433 -0.000507123 20 6 -0.001620614 -0.000213541 0.000583475 21 1 0.000529909 0.000633830 -0.000163682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781014 RMS 0.000578872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000941865 RMS 0.000289732 Search for a saddle point. Step number 19 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05551 0.00278 0.00327 0.00584 0.00810 Eigenvalues --- 0.01149 0.01450 0.01551 0.01963 0.02187 Eigenvalues --- 0.02279 0.02418 0.02500 0.02617 0.03609 Eigenvalues --- 0.03654 0.04052 0.04888 0.05332 0.06081 Eigenvalues --- 0.08055 0.08930 0.09351 0.09878 0.09993 Eigenvalues --- 0.11128 0.11917 0.12452 0.12481 0.12919 Eigenvalues --- 0.14179 0.14856 0.15429 0.15702 0.17768 Eigenvalues --- 0.18629 0.21450 0.22999 0.24201 0.25403 Eigenvalues --- 0.27236 0.28936 0.29572 0.31774 0.31991 Eigenvalues --- 0.33977 0.34544 0.39667 0.40350 0.40700 Eigenvalues --- 0.46978 0.49406 0.55165 0.63242 0.68175 Eigenvalues --- 1.44169 1.44207 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.50224 -0.45056 -0.30434 -0.24981 0.19016 D5 R15 D13 D9 R10 1 -0.17761 -0.17465 0.16620 -0.15105 -0.15009 RFO step: Lambda0=9.696434159D-06 Lambda=-2.44300425D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01915890 RMS(Int)= 0.00016735 Iteration 2 RMS(Cart)= 0.00020987 RMS(Int)= 0.00006517 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02517 -0.00002 0.00000 0.00002 0.00002 2.02518 R2 2.61356 0.00058 0.00000 0.00253 0.00256 2.61612 R3 2.60966 0.00077 0.00000 0.00092 0.00092 2.61059 R4 2.02519 0.00002 0.00000 -0.00013 -0.00013 2.02507 R5 2.61124 -0.00006 0.00000 0.00109 0.00112 2.61236 R6 2.02247 0.00058 0.00000 0.00335 0.00336 2.02583 R7 2.69899 -0.00094 0.00000 -0.01487 -0.01487 2.68412 R8 4.12910 -0.00031 0.00000 0.04588 0.04573 4.17483 R9 4.63831 0.00013 0.00000 0.05844 0.05849 4.69680 R10 4.47063 0.00008 0.00000 0.03848 0.03846 4.50910 R11 2.02299 0.00067 0.00000 0.00244 0.00241 2.02539 R12 2.69803 -0.00079 0.00000 -0.00549 -0.00549 2.69255 R13 4.14431 -0.00082 0.00000 -0.03444 -0.03440 4.10991 R14 4.64957 -0.00016 0.00000 -0.01719 -0.01720 4.63236 R15 4.48732 -0.00026 0.00000 -0.01506 -0.01499 4.47233 R16 2.15332 -0.00002 0.00000 -0.00012 -0.00012 2.15320 R17 2.15335 -0.00017 0.00000 -0.00014 -0.00014 2.15321 R18 2.62988 -0.00037 0.00000 -0.00559 -0.00564 2.62424 R19 2.24383 0.00015 0.00000 0.00269 0.00269 2.24652 R20 2.81939 -0.00069 0.00000 -0.00308 -0.00310 2.81629 R21 2.62654 0.00069 0.00000 0.00781 0.00780 2.63434 R22 2.24427 0.00008 0.00000 0.00124 0.00124 2.24551 R23 2.81698 -0.00005 0.00000 -0.00270 -0.00266 2.81433 R24 2.01495 0.00081 0.00000 0.00377 0.00377 2.01872 R25 2.61211 -0.00058 0.00000 -0.00211 -0.00210 2.61001 R26 2.01511 0.00064 0.00000 0.00247 0.00249 2.01760 A1 2.08059 0.00009 0.00000 0.00238 0.00240 2.08299 A2 2.08008 -0.00003 0.00000 0.00063 0.00070 2.08078 A3 2.10578 -0.00004 0.00000 -0.00175 -0.00186 2.10392 A4 2.07963 0.00027 0.00000 0.00490 0.00495 2.08458 A5 2.10843 -0.00031 0.00000 -0.00695 -0.00704 2.10140 A6 2.07829 0.00006 0.00000 0.00315 0.00316 2.08145 A7 2.09942 -0.00013 0.00000 -0.00074 -0.00083 2.09859 A8 2.10746 -0.00003 0.00000 0.00272 0.00261 2.11007 A9 1.77282 -0.00028 0.00000 -0.01351 -0.01351 1.75931 A10 2.22210 -0.00014 0.00000 -0.01905 -0.01921 2.20289 A11 1.98189 0.00023 0.00000 0.00705 0.00703 1.98893 A12 1.28592 0.00016 0.00000 0.01253 0.01255 1.29848 A13 1.83305 0.00011 0.00000 -0.00326 -0.00331 1.82974 A14 1.55584 -0.00004 0.00000 -0.00764 -0.00763 1.54822 A15 2.10201 -0.00013 0.00000 -0.00447 -0.00452 2.09749 A16 2.10697 -0.00008 0.00000 -0.00083 -0.00078 2.10619 A17 1.76296 0.00003 0.00000 0.00893 0.00892 1.77188 A18 2.21089 0.00024 0.00000 0.01149 0.01149 2.22238 A19 1.98384 0.00023 0.00000 0.00137 0.00134 1.98518 A20 1.29789 0.00013 0.00000 0.00832 0.00832 1.30621 A21 1.83365 -0.00016 0.00000 -0.00842 -0.00844 1.82521 A22 1.54941 -0.00029 0.00000 -0.01035 -0.01036 1.53905 A23 2.14364 0.00043 0.00000 0.00345 0.00347 2.14711 A24 1.85239 -0.00035 0.00000 -0.00163 -0.00168 1.85070 A25 2.28701 -0.00007 0.00000 -0.00174 -0.00172 2.28529 A26 2.14352 0.00070 0.00000 0.00164 0.00161 2.14513 A27 1.85372 -0.00085 0.00000 -0.00413 -0.00408 1.84964 A28 2.28589 0.00015 0.00000 0.00250 0.00248 2.28837 A29 1.93765 0.00051 0.00000 0.00091 0.00085 1.93850 A30 1.66083 -0.00062 0.00000 -0.02315 -0.02312 1.63771 A31 1.89769 0.00026 0.00000 0.00702 0.00693 1.90461 A32 2.12716 -0.00042 0.00000 -0.02061 -0.02060 2.10655 A33 1.37289 0.00013 0.00000 0.00722 0.00718 1.38007 A34 1.69575 0.00002 0.00000 0.00679 0.00678 1.70253 A35 2.09808 -0.00018 0.00000 -0.00256 -0.00257 2.09551 A36 1.88105 0.00039 0.00000 0.00157 0.00158 1.88262 A37 2.19610 -0.00014 0.00000 0.00397 0.00394 2.20004 A38 1.65361 -0.00028 0.00000 -0.01286 -0.01283 1.64078 A39 1.90077 0.00002 0.00000 -0.01124 -0.01140 1.88937 A40 2.12184 -0.00014 0.00000 -0.01650 -0.01667 2.10517 A41 1.70872 -0.00019 0.00000 -0.01828 -0.01840 1.69032 A42 1.36308 0.00016 0.00000 0.02205 0.02214 1.38523 A43 1.88085 0.00029 0.00000 0.00116 0.00103 1.88188 A44 2.09910 -0.00025 0.00000 -0.00014 -0.00024 2.09886 A45 2.19632 0.00001 0.00000 0.00527 0.00541 2.20173 A46 3.15321 -0.00008 0.00000 0.00005 0.00005 3.15326 A47 3.15303 0.00018 0.00000 -0.00074 -0.00074 3.15229 A48 3.13244 0.00000 0.00000 0.00012 0.00012 3.13256 A49 3.15042 -0.00001 0.00000 -0.00040 -0.00040 3.15003 D1 0.00040 0.00002 0.00000 -0.00496 -0.00504 -0.00464 D2 2.94407 0.00014 0.00000 0.00176 0.00166 2.94573 D3 -2.94405 -0.00009 0.00000 -0.01239 -0.01250 -2.95655 D4 -0.00038 0.00003 0.00000 -0.00567 -0.00579 -0.00617 D5 2.77470 -0.00004 0.00000 0.00856 0.00856 2.78326 D6 0.11536 -0.00024 0.00000 -0.01496 -0.01497 0.10039 D7 -1.89968 -0.00015 0.00000 -0.00199 -0.00192 -1.90160 D8 -1.90170 0.00000 0.00000 0.01386 0.01361 -1.88809 D9 -0.56398 0.00008 0.00000 0.01619 0.01619 -0.54779 D10 3.05986 -0.00012 0.00000 -0.00733 -0.00733 3.05253 D11 1.04482 -0.00003 0.00000 0.00564 0.00572 1.05054 D12 1.04280 0.00012 0.00000 0.02149 0.02125 1.06405 D13 0.55915 0.00006 0.00000 0.00468 0.00462 0.56377 D14 -3.05436 0.00015 0.00000 -0.00462 -0.00464 -3.05900 D15 -1.04622 -0.00006 0.00000 -0.00900 -0.00903 -1.05524 D16 -1.05944 -0.00016 0.00000 -0.01064 -0.01068 -1.07012 D17 -2.78022 0.00021 0.00000 0.01158 0.01151 -2.76870 D18 -0.11054 0.00030 0.00000 0.00228 0.00225 -0.10828 D19 1.89760 0.00008 0.00000 -0.00209 -0.00213 1.89547 D20 1.88438 -0.00002 0.00000 -0.00373 -0.00378 1.88059 D21 1.04167 -0.00001 0.00000 -0.02877 -0.02879 1.01289 D22 -0.88888 -0.00022 0.00000 -0.02247 -0.02257 -0.91145 D23 -1.16681 0.00011 0.00000 -0.02381 -0.02381 -1.19063 D24 -3.09737 -0.00010 0.00000 -0.01751 -0.01759 -3.11496 D25 -1.01410 -0.00004 0.00000 -0.00094 -0.00097 -1.01507 D26 0.91885 0.00019 0.00000 -0.00685 -0.00695 0.91190 D27 1.18935 -0.00018 0.00000 -0.00132 -0.00134 1.18802 D28 3.12230 0.00005 0.00000 -0.00723 -0.00731 3.11499 D29 -2.97868 0.00020 0.00000 0.01962 0.01962 -2.95906 D30 0.17941 0.00005 0.00000 0.01541 0.01539 0.19480 D31 1.84807 0.00013 0.00000 -0.01974 -0.01976 1.82832 D32 1.83306 0.00009 0.00000 -0.02059 -0.02056 1.81250 D33 -2.78501 -0.00012 0.00000 -0.02590 -0.02586 -2.81087 D34 -0.09905 -0.00001 0.00000 -0.01882 -0.01881 -0.11786 D35 -1.27514 -0.00004 0.00000 -0.02450 -0.02453 -1.29967 D36 -1.29016 -0.00008 0.00000 -0.02535 -0.02533 -1.31549 D37 0.37497 -0.00029 0.00000 -0.03066 -0.03063 0.34433 D38 3.06092 -0.00018 0.00000 -0.02358 -0.02358 3.03734 D39 2.96516 0.00001 0.00000 -0.00796 -0.00795 2.95721 D40 -0.18618 -0.00002 0.00000 -0.00654 -0.00655 -0.19273 D41 -1.83010 0.00000 0.00000 0.01067 0.01082 -1.81929 D42 -1.82832 0.00007 0.00000 0.02677 0.02664 -1.80168 D43 0.11756 -0.00002 0.00000 -0.00598 -0.00596 0.11160 D44 2.80558 0.00012 0.00000 0.00791 0.00797 2.81355 D45 1.30064 -0.00003 0.00000 0.01224 0.01236 1.31300 D46 1.30242 0.00004 0.00000 0.02834 0.02819 1.33061 D47 -3.03488 -0.00005 0.00000 -0.00441 -0.00442 -3.03930 D48 -0.34687 0.00009 0.00000 0.00948 0.00952 -0.33735 D49 -0.01809 0.00022 0.00000 0.01878 0.01880 0.00071 D50 0.42189 0.00027 0.00000 0.00992 0.00997 0.43187 D51 -1.79183 0.00040 0.00000 0.03729 0.03731 -1.75452 D52 1.83547 0.00033 0.00000 0.02430 0.02430 1.85977 D53 -0.45066 0.00009 0.00000 0.01525 0.01525 -0.43540 D54 -0.01067 0.00015 0.00000 0.00640 0.00643 -0.00425 D55 -2.22439 0.00028 0.00000 0.03376 0.03376 -2.19063 D56 1.40291 0.00021 0.00000 0.02077 0.02075 1.42366 D57 1.76265 -0.00021 0.00000 -0.00391 -0.00390 1.75874 D58 2.20263 -0.00016 0.00000 -0.01276 -0.01273 2.18990 D59 -0.01109 -0.00002 0.00000 0.01460 0.01460 0.00351 D60 -2.66698 -0.00009 0.00000 0.00161 0.00159 -2.66538 D61 -1.86712 -0.00008 0.00000 0.00146 0.00146 -1.86566 D62 -1.42713 -0.00003 0.00000 -0.00740 -0.00737 -1.43450 D63 2.64233 0.00010 0.00000 0.01997 0.01997 2.66230 D64 -0.01356 0.00003 0.00000 0.00698 0.00696 -0.00659 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.072165 0.001800 NO RMS Displacement 0.019167 0.001200 NO Predicted change in Energy=-1.208355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699460 -1.191778 0.680211 2 1 0 1.225641 -1.617774 1.510971 3 6 0 -0.684848 -1.178806 0.688405 4 1 0 -1.210546 -1.598409 1.522635 5 6 0 1.402745 -0.471450 -0.265811 6 1 0 0.991830 -0.319866 -1.244284 7 6 0 -1.383052 -0.437958 -0.246841 8 1 0 -0.984759 -0.301540 -1.232483 9 6 0 -2.803055 -0.339487 -0.183208 10 7 0 -3.939315 -0.261811 -0.149039 11 6 0 2.820054 -0.392067 -0.216832 12 7 0 3.957507 -0.329391 -0.192978 13 6 0 -1.128061 1.542527 1.596308 14 6 0 1.166169 1.544570 1.588504 15 8 0 0.018578 1.372524 2.361010 16 8 0 2.254357 1.627492 2.058566 17 8 0 -2.215950 1.622590 2.068910 18 6 0 -0.675287 1.574420 0.176796 19 1 0 -1.307587 1.989820 -0.577409 20 6 0 0.705860 1.578636 0.172557 21 1 0 1.332089 1.992148 -0.586892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071681 0.000000 3 C 1.384393 2.125859 0.000000 4 H 2.126771 2.436292 1.071618 0.000000 5 C 1.381463 2.121881 2.401859 3.361230 0.000000 6 H 2.132931 3.054614 2.698947 3.760449 1.072026 7 C 2.400944 3.359635 1.382400 2.123076 2.786063 8 H 2.699540 3.760967 2.132921 3.053445 2.581375 9 C 3.706684 4.553531 2.439460 2.651579 4.208680 10 N 4.803200 5.592051 3.483352 3.468020 5.347446 11 C 2.437446 2.651380 3.704423 4.552664 1.420375 12 N 3.481528 3.467920 4.801021 5.591289 2.559745 13 C 3.414015 3.941408 2.902823 3.142883 3.732100 14 C 2.920687 3.163853 3.413680 3.940993 2.749325 15 O 3.140753 3.334884 3.130767 3.322659 3.495189 16 O 3.502264 3.448169 4.288540 4.764369 3.245540 17 O 4.283547 4.759811 3.478201 3.418199 4.788620 18 C 3.129730 3.947613 2.800373 3.487783 2.949525 19 H 3.966411 4.877839 3.468469 4.158725 3.674349 20 C 2.816549 3.504078 3.131079 3.948283 2.209223 21 H 3.484703 4.176589 3.968547 4.879262 2.485437 6 7 8 9 10 6 H 0.000000 7 C 2.578546 0.000000 8 H 1.976708 1.071791 0.000000 9 C 3.940484 1.424834 2.099671 0.000000 10 N 5.051645 2.564190 3.147194 1.139424 0.000000 11 C 2.098398 4.203464 3.939079 5.623455 6.760963 12 N 3.146518 5.341934 5.050478 6.760576 7.897233 13 C 4.003924 2.717452 3.379819 3.084519 3.768955 14 C 3.395762 3.714490 3.999071 4.737443 5.687532 15 O 4.099945 3.470346 4.089299 4.167210 4.963498 16 O 4.036706 4.776163 5.004402 5.871284 6.841385 17 O 5.004022 3.209717 4.014636 3.044088 3.382343 18 C 2.896043 2.174871 2.366656 2.884447 3.759227 19 H 3.326663 2.451342 2.404926 2.795977 3.489890 20 C 2.386111 2.933615 2.892644 4.014753 5.006827 21 H 2.427622 3.659650 3.323488 4.764335 5.749760 11 12 13 14 15 11 C 0.000000 12 N 1.139428 0.000000 13 C 4.755812 5.706892 0.000000 14 C 3.121720 3.804862 2.294244 0.000000 15 O 4.196107 4.993448 1.388687 1.394033 0.000000 16 O 3.094522 3.435049 3.414916 1.188272 2.270504 17 O 5.885983 6.858421 1.188809 3.416958 2.267371 18 C 4.029817 5.022350 1.490315 2.320511 2.300652 19 H 4.779207 5.766085 2.226510 3.317965 3.282388 20 C 2.916352 3.787795 2.321990 1.489278 2.303077 21 H 2.834689 3.526688 3.319768 2.227150 3.286238 16 17 18 19 20 16 O 0.000000 17 O 4.470322 0.000000 18 C 3.482340 2.440504 0.000000 19 H 4.446020 2.821876 1.068263 0.000000 20 C 2.440750 3.483542 1.381160 2.187576 0.000000 21 H 2.825243 4.447296 2.187984 2.639694 1.067669 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.701615 -1.255033 -1.042021 2 1 0 -1.225731 -1.037469 -1.951124 3 6 0 0.682777 -1.255935 -1.040551 4 1 0 1.210552 -1.043479 -1.948672 5 6 0 -1.405002 -1.308088 0.145781 6 1 0 -0.999718 -1.829185 0.990436 7 6 0 1.381050 -1.302661 0.151616 8 1 0 0.976989 -1.830556 0.992329 9 6 0 2.802315 -1.202905 0.165978 10 7 0 3.939456 -1.134755 0.189532 11 6 0 -2.821136 -1.199377 0.160342 12 7 0 -3.957765 -1.122902 0.183158 13 6 0 1.157438 1.402570 0.024076 14 6 0 -1.136673 1.425763 0.032440 15 8 0 0.014782 1.780081 -0.668943 16 8 0 -2.220666 1.805339 -0.272309 17 8 0 2.249367 1.756301 -0.285488 18 6 0 0.694839 0.515273 1.128496 19 1 0 1.325517 0.337836 1.972265 20 6 0 -0.686206 0.531812 1.135109 21 1 0 -1.314026 0.364180 1.982256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1207959 0.5147191 0.4008956 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 934.8725360447 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.544073056 A.U. after 13 cycles Convg = 0.9755D-08 -V/T = 2.0021 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 0.000150057 0.000245387 -0.000567498 2 1 -0.000008678 -0.000086186 -0.000130206 3 6 0.000147273 0.000219688 -0.000872832 4 1 0.000090844 0.000163171 0.000013442 5 6 -0.004260813 0.000165653 0.000172304 6 1 0.000587419 0.000148251 0.000894853 7 6 0.000743472 -0.001471737 -0.000425088 8 1 -0.000384510 0.000044256 0.000604657 9 6 -0.001744833 -0.000211281 -0.000260864 10 7 -0.000014224 -0.000071981 -0.000086528 11 6 0.003946024 0.000186565 0.000106932 12 7 0.000365153 0.000051858 0.000009740 13 6 -0.002205252 0.000898938 0.000779292 14 6 0.000693238 0.000129810 0.000885198 15 8 0.001909869 0.000088583 0.000435272 16 8 -0.001704929 -0.000276923 -0.000416510 17 8 0.002052572 0.000017045 -0.000533453 18 6 -0.000006008 0.001039099 -0.000745516 19 1 0.000680858 -0.000188969 0.000387047 20 6 -0.000813721 -0.000402643 -0.000339972 21 1 -0.000223810 -0.000688585 0.000089730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004260813 RMS 0.001022213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004319210 RMS 0.000563700 Search for a saddle point. Step number 20 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05739 0.00290 0.00489 0.00639 0.00850 Eigenvalues --- 0.01368 0.01546 0.01689 0.02001 0.02219 Eigenvalues --- 0.02365 0.02409 0.02548 0.02604 0.03612 Eigenvalues --- 0.03660 0.04107 0.04938 0.05494 0.06112 Eigenvalues --- 0.08030 0.08936 0.09339 0.09891 0.09985 Eigenvalues --- 0.11134 0.11925 0.12454 0.12482 0.12924 Eigenvalues --- 0.14287 0.14879 0.15440 0.15717 0.17742 Eigenvalues --- 0.18656 0.21468 0.23005 0.24215 0.25441 Eigenvalues --- 0.27934 0.28954 0.29664 0.31703 0.32180 Eigenvalues --- 0.33948 0.34535 0.39668 0.40350 0.40697 Eigenvalues --- 0.46961 0.49356 0.55151 0.63242 0.68556 Eigenvalues --- 1.44171 1.44209 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.48014 -0.46474 -0.28508 -0.27512 0.18573 D5 R10 R15 D13 D9 1 -0.17969 -0.16741 -0.16654 0.15871 -0.15377 RFO step: Lambda0=1.537492475D-05 Lambda=-2.79321145D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01054595 RMS(Int)= 0.00004275 Iteration 2 RMS(Cart)= 0.00005615 RMS(Int)= 0.00001692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02518 -0.00007 0.00000 -0.00016 -0.00016 2.02503 R2 2.61612 0.00026 0.00000 -0.00107 -0.00107 2.61505 R3 2.61059 -0.00071 0.00000 0.00067 0.00067 2.61125 R4 2.02507 -0.00010 0.00000 -0.00003 -0.00003 2.02503 R5 2.61236 -0.00033 0.00000 -0.00114 -0.00113 2.61122 R6 2.02583 -0.00080 0.00000 -0.00243 -0.00244 2.02339 R7 2.68412 0.00432 0.00000 0.01661 0.01661 2.70073 R8 4.17483 0.00003 0.00000 -0.03575 -0.03578 4.13905 R9 4.69680 -0.00043 0.00000 -0.03803 -0.03801 4.65879 R10 4.50910 -0.00031 0.00000 -0.02192 -0.02194 4.48716 R11 2.02539 -0.00096 0.00000 -0.00120 -0.00120 2.02419 R12 2.69255 0.00172 0.00000 0.00483 0.00483 2.69737 R13 4.10991 0.00126 0.00000 0.02463 0.02464 4.13455 R14 4.63236 0.00025 0.00000 0.01906 0.01906 4.65143 R15 4.47233 0.00028 0.00000 0.00878 0.00879 4.48113 R16 2.15320 0.00001 0.00000 0.00009 0.00009 2.15329 R17 2.15321 0.00037 0.00000 0.00013 0.00013 2.15334 R18 2.62424 0.00084 0.00000 0.00478 0.00477 2.62901 R19 2.24652 -0.00209 0.00000 -0.00329 -0.00329 2.24324 R20 2.81629 0.00082 0.00000 0.00130 0.00130 2.81758 R21 2.63434 -0.00140 0.00000 -0.00531 -0.00531 2.62903 R22 2.24551 -0.00175 0.00000 -0.00217 -0.00217 2.24334 R23 2.81433 0.00029 0.00000 0.00253 0.00254 2.81687 R24 2.01872 -0.00072 0.00000 -0.00170 -0.00170 2.01702 R25 2.61001 -0.00009 0.00000 0.00023 0.00024 2.61026 R26 2.01760 -0.00029 0.00000 -0.00031 -0.00032 2.01728 A1 2.08299 -0.00003 0.00000 -0.00098 -0.00098 2.08201 A2 2.08078 -0.00004 0.00000 -0.00063 -0.00061 2.08017 A3 2.10392 0.00007 0.00000 0.00129 0.00127 2.10518 A4 2.08458 -0.00027 0.00000 -0.00241 -0.00240 2.08218 A5 2.10140 0.00046 0.00000 0.00383 0.00382 2.10522 A6 2.08145 -0.00021 0.00000 -0.00145 -0.00146 2.07999 A7 2.09859 -0.00016 0.00000 0.00023 0.00016 2.09875 A8 2.11007 0.00023 0.00000 -0.00325 -0.00328 2.10679 A9 1.75931 0.00011 0.00000 0.00784 0.00784 1.76714 A10 2.20289 0.00009 0.00000 0.01177 0.01178 2.21467 A11 1.98893 -0.00011 0.00000 -0.00361 -0.00363 1.98529 A12 1.29848 -0.00009 0.00000 0.00011 0.00010 1.29858 A13 1.82974 -0.00008 0.00000 0.00146 0.00146 1.83120 A14 1.54822 -0.00002 0.00000 0.00130 0.00130 1.54952 A15 2.09749 0.00003 0.00000 0.00126 0.00125 2.09874 A16 2.10619 0.00022 0.00000 0.00115 0.00116 2.10735 A17 1.77188 -0.00029 0.00000 -0.00406 -0.00407 1.76781 A18 2.22238 -0.00048 0.00000 -0.00634 -0.00636 2.21602 A19 1.98518 -0.00025 0.00000 -0.00074 -0.00074 1.98444 A20 1.30621 -0.00017 0.00000 -0.00773 -0.00774 1.29847 A21 1.82521 0.00051 0.00000 0.00698 0.00698 1.83219 A22 1.53905 0.00052 0.00000 0.00941 0.00941 1.54846 A23 2.14711 -0.00045 0.00000 -0.00180 -0.00180 2.14531 A24 1.85070 0.00019 0.00000 -0.00002 -0.00003 1.85067 A25 2.28529 0.00026 0.00000 0.00188 0.00187 2.28716 A26 2.14513 -0.00063 0.00000 0.00006 0.00006 2.14519 A27 1.84964 0.00057 0.00000 0.00073 0.00074 1.85039 A28 2.28837 0.00006 0.00000 -0.00081 -0.00081 2.28756 A29 1.93850 -0.00032 0.00000 -0.00019 -0.00019 1.93830 A30 1.63771 0.00069 0.00000 0.01007 0.01007 1.64778 A31 1.90461 -0.00007 0.00000 -0.00631 -0.00632 1.89830 A32 2.10655 0.00041 0.00000 0.00864 0.00862 2.11518 A33 1.38007 -0.00018 0.00000 -0.00301 -0.00302 1.37704 A34 1.70253 0.00016 0.00000 -0.00365 -0.00364 1.69890 A35 2.09551 0.00016 0.00000 0.00098 0.00098 2.09649 A36 1.88262 -0.00059 0.00000 -0.00145 -0.00142 1.88120 A37 2.20004 0.00033 0.00000 -0.00010 -0.00012 2.19992 A38 1.64078 -0.00001 0.00000 0.00238 0.00237 1.64316 A39 1.88937 0.00023 0.00000 0.00979 0.00977 1.89914 A40 2.10517 -0.00017 0.00000 0.00463 0.00458 2.10976 A41 1.69032 0.00035 0.00000 0.01104 0.01101 1.70134 A42 1.38523 -0.00018 0.00000 -0.00757 -0.00755 1.37767 A43 1.88188 0.00014 0.00000 0.00065 0.00062 1.88250 A44 2.09886 -0.00011 0.00000 -0.00172 -0.00175 2.09711 A45 2.20173 -0.00005 0.00000 -0.00301 -0.00299 2.19874 A46 3.15326 0.00024 0.00000 0.00021 0.00021 3.15347 A47 3.15229 -0.00005 0.00000 0.00125 0.00125 3.15354 A48 3.13256 -0.00001 0.00000 -0.00009 -0.00009 3.13247 A49 3.15003 0.00005 0.00000 0.00033 0.00033 3.15036 D1 -0.00464 0.00006 0.00000 0.00465 0.00462 -0.00002 D2 2.94573 -0.00005 0.00000 0.00428 0.00424 2.94996 D3 -2.95655 0.00007 0.00000 0.00668 0.00665 -2.94990 D4 -0.00617 -0.00005 0.00000 0.00631 0.00626 0.00009 D5 2.78326 -0.00005 0.00000 -0.01341 -0.01343 2.76983 D6 0.10039 0.00007 0.00000 0.00426 0.00425 0.10464 D7 -1.90160 -0.00003 0.00000 -0.00186 -0.00185 -1.90345 D8 -1.88809 -0.00024 0.00000 -0.00586 -0.00590 -1.89399 D9 -0.54779 -0.00005 0.00000 -0.01548 -0.01549 -0.56328 D10 3.05253 0.00006 0.00000 0.00219 0.00218 3.05472 D11 1.05054 -0.00004 0.00000 -0.00393 -0.00391 1.04663 D12 1.06405 -0.00024 0.00000 -0.00793 -0.00796 1.05609 D13 0.56377 -0.00013 0.00000 -0.00375 -0.00375 0.56001 D14 -3.05900 -0.00021 0.00000 0.00006 0.00007 -3.05893 D15 -1.05524 0.00033 0.00000 0.00643 0.00643 -1.04881 D16 -1.07012 0.00039 0.00000 0.01012 0.01009 -1.06004 D17 -2.76870 -0.00025 0.00000 -0.00423 -0.00424 -2.77295 D18 -0.10828 -0.00033 0.00000 -0.00042 -0.00042 -0.10871 D19 1.89547 0.00021 0.00000 0.00595 0.00594 1.90141 D20 1.88059 0.00027 0.00000 0.00964 0.00960 1.89019 D21 1.01289 0.00052 0.00000 0.00981 0.00980 1.02269 D22 -0.91145 0.00032 0.00000 0.00629 0.00626 -0.90519 D23 -1.19063 0.00024 0.00000 0.00915 0.00914 -1.18148 D24 -3.11496 0.00004 0.00000 0.00563 0.00561 -3.10936 D25 -1.01507 0.00009 0.00000 -0.00486 -0.00485 -1.01992 D26 0.91190 -0.00028 0.00000 -0.00371 -0.00372 0.90818 D27 1.18802 0.00043 0.00000 -0.00239 -0.00238 1.18564 D28 3.11499 0.00006 0.00000 -0.00123 -0.00125 3.11374 D29 -2.95906 0.00009 0.00000 0.00523 0.00523 -2.95382 D30 0.19480 0.00010 0.00000 0.00114 0.00114 0.19594 D31 1.82832 -0.00007 0.00000 -0.00328 -0.00328 1.82504 D32 1.81250 -0.00013 0.00000 -0.00090 -0.00089 1.81161 D33 -2.81087 -0.00001 0.00000 0.00122 0.00123 -2.80964 D34 -0.11786 -0.00013 0.00000 0.00001 0.00001 -0.11785 D35 -1.29967 -0.00004 0.00000 -0.00778 -0.00779 -1.30746 D36 -1.31549 -0.00011 0.00000 -0.00541 -0.00540 -1.32089 D37 0.34433 0.00002 0.00000 -0.00329 -0.00328 0.34105 D38 3.03734 -0.00011 0.00000 -0.00449 -0.00450 3.03284 D39 2.95721 -0.00014 0.00000 0.00020 0.00020 2.95741 D40 -0.19273 -0.00002 0.00000 -0.00146 -0.00147 -0.19420 D41 -1.81929 -0.00029 0.00000 -0.00993 -0.00991 -1.82920 D42 -1.80168 -0.00048 0.00000 -0.01570 -0.01572 -1.81740 D43 0.11160 -0.00002 0.00000 0.00154 0.00154 0.11314 D44 2.81355 -0.00007 0.00000 -0.00750 -0.00748 2.80606 D45 1.31300 -0.00016 0.00000 -0.01178 -0.01176 1.30124 D46 1.33061 -0.00035 0.00000 -0.01754 -0.01757 1.31304 D47 -3.03930 0.00011 0.00000 -0.00031 -0.00031 -3.03961 D48 -0.33735 0.00006 0.00000 -0.00935 -0.00933 -0.34668 D49 0.00071 -0.00021 0.00000 -0.00221 -0.00220 -0.00149 D50 0.43187 -0.00031 0.00000 0.00174 0.00177 0.43364 D51 -1.75452 -0.00035 0.00000 -0.00894 -0.00895 -1.76347 D52 1.85977 -0.00028 0.00000 0.00027 0.00027 1.86004 D53 -0.43540 -0.00001 0.00000 -0.00125 -0.00125 -0.43665 D54 -0.00425 -0.00011 0.00000 0.00270 0.00273 -0.00152 D55 -2.19063 -0.00015 0.00000 -0.00799 -0.00799 -2.19862 D56 1.42366 -0.00008 0.00000 0.00123 0.00122 1.42488 D57 1.75874 0.00029 0.00000 0.00608 0.00608 1.76482 D58 2.18990 0.00019 0.00000 0.01003 0.01006 2.19996 D59 0.00351 0.00016 0.00000 -0.00066 -0.00066 0.00285 D60 -2.66538 0.00022 0.00000 0.00856 0.00855 -2.65683 D61 -1.86566 0.00008 0.00000 0.00510 0.00510 -1.86055 D62 -1.43450 -0.00002 0.00000 0.00905 0.00908 -1.42542 D63 2.66230 -0.00006 0.00000 -0.00164 -0.00164 2.66066 D64 -0.00659 0.00001 0.00000 0.00758 0.00757 0.00098 Item Value Threshold Converged? Maximum Force 0.004319 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.057549 0.001800 NO RMS Displacement 0.010542 0.001200 NO Predicted change in Energy=-1.331320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696051 -1.192947 0.674641 2 1 0 1.221432 -1.623715 1.503337 3 6 0 -0.687739 -1.184840 0.680690 4 1 0 -1.211020 -1.609446 1.513886 5 6 0 1.400036 -0.461380 -0.262712 6 1 0 0.998310 -0.313462 -1.244143 7 6 0 -1.391307 -0.445133 -0.250544 8 1 0 -0.994932 -0.299401 -1.234936 9 6 0 -2.814309 -0.354004 -0.185728 10 7 0 -3.951004 -0.282553 -0.150936 11 6 0 2.825951 -0.383088 -0.206642 12 7 0 3.963482 -0.322316 -0.178684 13 6 0 -1.123030 1.557638 1.601137 14 6 0 1.170732 1.542123 1.587916 15 8 0 0.027149 1.382903 2.364041 16 8 0 2.260258 1.619272 2.052939 17 8 0 -2.205591 1.653043 2.078730 18 6 0 -0.675072 1.577071 0.179153 19 1 0 -1.305093 1.993262 -0.575245 20 6 0 0.706181 1.570154 0.171807 21 1 0 1.331345 1.981209 -0.589613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071598 0.000000 3 C 1.383827 2.124687 0.000000 4 H 2.124788 2.432517 1.071601 0.000000 5 C 1.381816 2.121756 2.402542 3.360353 0.000000 6 H 2.132273 3.052080 2.703154 3.763966 1.070734 7 C 2.402553 3.360291 1.381800 2.121636 2.791417 8 H 2.702653 3.763537 2.132602 3.052693 2.589851 9 C 3.710349 4.555470 2.441980 2.652424 4.216415 10 N 4.806820 5.593695 3.486347 3.469839 5.355194 11 C 2.443155 2.652860 3.711628 4.556458 1.429163 12 N 3.487445 3.470112 4.807945 5.594370 2.568590 13 C 3.425372 3.953109 2.925387 3.169507 3.730447 14 C 2.922328 3.167373 3.422470 3.951026 2.737047 15 O 3.152222 3.347666 3.152465 3.348130 3.490849 16 O 3.500718 3.449375 4.293810 4.771265 3.229758 17 O 4.300076 4.776264 3.508841 3.457174 4.791000 18 C 3.130254 3.949078 2.807107 3.496090 2.942210 19 H 3.964684 4.877125 3.472582 4.165671 3.666152 20 C 2.808500 3.498464 3.129212 3.947998 2.190290 21 H 3.475227 4.169891 3.964118 4.876590 2.465324 6 7 8 9 10 6 H 0.000000 7 C 2.591302 0.000000 8 H 1.993312 1.071158 0.000000 9 C 3.957012 1.427389 2.100941 0.000000 10 N 5.068704 2.566788 3.148603 1.139470 0.000000 11 C 2.102743 4.217943 3.957719 5.640373 6.777929 12 N 3.150798 5.356680 5.069720 6.777869 7.914635 13 C 4.012072 2.740764 3.392391 3.115716 3.801776 14 C 3.390204 3.727354 4.006221 4.756224 5.708348 15 O 4.103632 3.491388 4.102125 4.194288 4.992450 16 O 4.024764 4.785575 5.008762 5.886992 6.859576 17 O 5.017331 3.238969 4.032136 3.086510 3.429928 18 C 2.898291 2.187908 2.371309 2.904914 3.781388 19 H 3.327772 2.461429 2.405763 2.817643 3.515710 20 C 2.374502 2.939254 2.892740 4.027910 5.022555 21 H 2.409323 3.662640 3.321022 4.775226 5.763702 11 12 13 14 15 11 C 0.000000 12 N 1.139497 0.000000 13 C 4.756988 5.707417 0.000000 14 C 3.109120 3.794267 2.293853 0.000000 15 O 4.190516 4.986777 1.391211 1.391224 0.000000 16 O 3.071671 3.413339 3.413878 1.187124 2.267031 17 O 5.889412 6.859696 1.187070 3.413614 2.267048 18 C 4.030908 5.025127 1.491001 2.322246 2.303161 19 H 4.780003 5.768627 2.227005 3.318510 3.284328 20 C 2.907199 3.783425 2.321455 1.490624 2.302616 21 H 2.823192 3.521823 3.317040 2.227156 3.283743 16 17 18 19 20 16 O 0.000000 17 O 4.466051 0.000000 18 C 3.482674 2.440626 0.000000 19 H 4.445104 2.823159 1.067360 0.000000 20 C 2.440539 3.481615 1.381289 2.186854 0.000000 21 H 2.824351 4.442709 2.186329 2.636505 1.067500 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.691588 -1.267605 -1.034731 2 1 0 -1.216109 -1.060149 -1.945863 3 6 0 0.692240 -1.266924 -1.034962 4 1 0 1.216407 -1.058992 -1.946193 5 6 0 -1.395148 -1.306479 0.153927 6 1 0 -0.996458 -1.827852 0.999910 7 6 0 1.396269 -1.305209 0.153419 8 1 0 0.996852 -1.824730 1.000734 9 6 0 2.820001 -1.203435 0.161644 10 7 0 3.957206 -1.134099 0.180346 11 6 0 -2.820372 -1.200772 0.162272 12 7 0 -3.957427 -1.128531 0.180679 13 6 0 1.146464 1.421173 0.026030 14 6 0 -1.147384 1.416399 0.027520 15 8 0 -0.001670 1.786436 -0.669556 16 8 0 -2.234627 1.782218 -0.278002 17 8 0 2.231408 1.794272 -0.278647 18 6 0 0.693040 0.523649 1.126912 19 1 0 1.322411 0.352159 1.971744 20 6 0 -0.688247 0.523026 1.128901 21 1 0 -1.314089 0.351628 1.976545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1160487 0.5134860 0.3991698 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.8041819266 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.544185582 A.U. after 13 cycles Convg = 0.6317D-08 -V/T = 2.0021 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 -0.000025098 0.000107251 0.000004604 2 1 -0.000001485 0.000013571 -0.000002723 3 6 0.000072727 -0.000000215 -0.000052623 4 1 0.000008982 -0.000069766 -0.000034953 5 6 0.001769968 0.000151369 0.000281169 6 1 0.000058499 0.000203549 -0.000130344 7 6 -0.000497377 0.000114413 -0.000105928 8 1 -0.000098511 0.000015179 0.000149356 9 6 0.000501312 0.000047583 0.000036453 10 7 0.000000237 0.000011273 0.000023546 11 6 -0.001725082 -0.000159801 -0.000183592 12 7 -0.000126736 -0.000003486 -0.000007393 13 6 0.000701549 0.000143272 -0.000379082 14 6 -0.000813937 0.000242648 -0.000223518 15 8 -0.000046656 0.000037782 0.000109752 16 8 0.000702499 0.000042038 0.000314778 17 8 -0.000804190 -0.000153720 0.000298109 18 6 -0.000130166 -0.000259338 0.000185716 19 1 0.000178789 0.000013909 0.000000043 20 6 0.000378547 -0.000267224 -0.000342768 21 1 -0.000103869 -0.000230287 0.000059397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769968 RMS 0.000403975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001864050 RMS 0.000199713 Search for a saddle point. Step number 21 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05691 -0.00066 0.00489 0.00743 0.00893 Eigenvalues --- 0.01387 0.01541 0.01643 0.01989 0.02230 Eigenvalues --- 0.02309 0.02427 0.02529 0.02683 0.03623 Eigenvalues --- 0.03657 0.04141 0.04950 0.05564 0.06138 Eigenvalues --- 0.08055 0.08962 0.09381 0.09883 0.10033 Eigenvalues --- 0.11178 0.11934 0.12455 0.12498 0.12932 Eigenvalues --- 0.14482 0.14886 0.15444 0.15730 0.17791 Eigenvalues --- 0.18672 0.21476 0.23064 0.24260 0.25524 Eigenvalues --- 0.28804 0.29631 0.30415 0.31846 0.32517 Eigenvalues --- 0.33977 0.34554 0.39682 0.40351 0.40702 Eigenvalues --- 0.47004 0.49404 0.55159 0.63244 0.69415 Eigenvalues --- 1.44173 1.44215 Eigenvectors required to have negative eigenvalues: R13 R8 R9 R14 D17 1 -0.47618 -0.46790 -0.28651 -0.28461 0.18420 D5 R10 R15 D9 D13 1 -0.18358 -0.16554 -0.16140 -0.16057 0.15898 RFO step: Lambda0=5.732728525D-07 Lambda=-7.30900521D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.09294093 RMS(Int)= 0.00371916 Iteration 2 RMS(Cart)= 0.00441872 RMS(Int)= 0.00128588 Iteration 3 RMS(Cart)= 0.00000948 RMS(Int)= 0.00128586 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02503 -0.00001 0.00000 0.00046 0.00046 2.02549 R2 2.61505 -0.00004 0.00000 0.00127 0.00217 2.61722 R3 2.61125 -0.00004 0.00000 0.00174 0.00201 2.61327 R4 2.02503 0.00000 0.00000 -0.00022 -0.00022 2.02481 R5 2.61122 -0.00003 0.00000 -0.00832 -0.00763 2.60360 R6 2.02339 0.00006 0.00000 0.00314 0.00317 2.02656 R7 2.70073 -0.00186 0.00000 -0.04097 -0.04097 2.65975 R8 4.13905 0.00000 0.00000 -0.06888 -0.06844 4.07061 R9 4.65879 -0.00012 0.00000 -0.13961 -0.13880 4.51999 R10 4.48716 -0.00006 0.00000 -0.06682 -0.06781 4.41935 R11 2.02419 -0.00013 0.00000 -0.00521 -0.00281 2.02139 R12 2.69737 -0.00049 0.00000 -0.01482 -0.01482 2.68256 R13 4.13455 -0.00009 0.00000 0.10532 0.10451 4.23906 R14 4.65143 -0.00005 0.00000 0.07981 0.08011 4.73154 R15 4.48113 -0.00006 0.00000 0.00525 0.00315 4.48428 R16 2.15329 0.00000 0.00000 0.00012 0.00012 2.15341 R17 2.15334 -0.00013 0.00000 -0.00057 -0.00057 2.15277 R18 2.62901 -0.00001 0.00000 0.01186 0.01165 2.64066 R19 2.24324 0.00084 0.00000 0.00807 0.00807 2.25131 R20 2.81758 -0.00004 0.00000 -0.00932 -0.00947 2.80811 R21 2.62903 0.00011 0.00000 -0.00832 -0.00839 2.62064 R22 2.24334 0.00077 0.00000 0.00882 0.00882 2.25216 R23 2.81687 0.00013 0.00000 0.01102 0.01126 2.82813 R24 2.01702 -0.00008 0.00000 -0.00474 -0.00329 2.01373 R25 2.61026 0.00011 0.00000 -0.00202 -0.00278 2.60748 R26 2.01728 -0.00013 0.00000 -0.00477 -0.00469 2.01259 A1 2.08201 -0.00002 0.00000 -0.00682 -0.00689 2.07512 A2 2.08017 -0.00004 0.00000 -0.00867 -0.00831 2.07185 A3 2.10518 0.00006 0.00000 0.01419 0.01373 2.11891 A4 2.08218 -0.00002 0.00000 -0.00815 -0.00852 2.07365 A5 2.10522 -0.00002 0.00000 0.01161 0.01175 2.11697 A6 2.07999 0.00003 0.00000 0.00046 0.00021 2.08020 A7 2.09875 0.00012 0.00000 0.01263 0.01375 2.11250 A8 2.10679 0.00001 0.00000 -0.00336 -0.00303 2.10376 A9 1.76714 -0.00001 0.00000 0.00009 -0.00004 1.76710 A10 2.21467 -0.00003 0.00000 0.01328 0.01167 2.22634 A11 1.98529 -0.00013 0.00000 -0.01347 -0.01488 1.97041 A12 1.29858 -0.00007 0.00000 0.01433 0.01417 1.31275 A13 1.83120 0.00006 0.00000 0.01311 0.01392 1.84512 A14 1.54952 0.00005 0.00000 -0.02123 -0.02054 1.52898 A15 2.09874 -0.00002 0.00000 -0.00548 -0.00345 2.09528 A16 2.10735 0.00002 0.00000 0.00799 0.00750 2.11485 A17 1.76781 0.00002 0.00000 0.00648 0.00535 1.77316 A18 2.21602 0.00000 0.00000 -0.00109 -0.00806 2.20797 A19 1.98444 0.00002 0.00000 0.00498 0.00359 1.98803 A20 1.29847 -0.00001 0.00000 -0.09459 -0.09383 1.20465 A21 1.83219 -0.00010 0.00000 0.01891 0.01994 1.85213 A22 1.54846 -0.00003 0.00000 0.06873 0.07037 1.61882 A23 2.14531 0.00003 0.00000 -0.00409 -0.00385 2.14146 A24 1.85067 0.00002 0.00000 -0.00052 -0.00115 1.84953 A25 2.28716 -0.00004 0.00000 0.00477 0.00499 2.29216 A26 2.14519 -0.00005 0.00000 0.00210 0.00197 2.14716 A27 1.85039 0.00006 0.00000 0.00351 0.00357 1.85395 A28 2.28756 -0.00001 0.00000 -0.00578 -0.00585 2.28170 A29 1.93830 -0.00004 0.00000 -0.00242 -0.00230 1.93600 A30 1.64778 -0.00003 0.00000 0.00157 0.00397 1.65175 A31 1.89830 0.00001 0.00000 -0.00994 -0.01326 1.88504 A32 2.11518 -0.00005 0.00000 -0.00017 -0.00192 2.11326 A33 1.37704 0.00000 0.00000 -0.06202 -0.06029 1.31675 A34 1.69890 0.00001 0.00000 0.04239 0.04089 1.73979 A35 2.09649 0.00003 0.00000 0.01439 0.01372 2.11021 A36 1.88120 0.00011 0.00000 0.00432 0.00499 1.88618 A37 2.19992 -0.00014 0.00000 -0.00961 -0.00944 2.19049 A38 1.64316 0.00014 0.00000 0.07874 0.08040 1.72355 A39 1.89914 -0.00002 0.00000 0.02192 0.01860 1.91775 A40 2.10976 0.00016 0.00000 0.08625 0.08737 2.19713 A41 1.70134 0.00003 0.00000 -0.01840 -0.02090 1.68043 A42 1.37767 -0.00008 0.00000 -0.01829 -0.01750 1.36017 A43 1.88250 -0.00015 0.00000 -0.00409 -0.00501 1.87749 A44 2.09711 0.00006 0.00000 -0.00603 -0.00676 2.09034 A45 2.19874 0.00006 0.00000 -0.01273 -0.01209 2.18666 A46 3.15347 -0.00005 0.00000 -0.00010 -0.00010 3.15337 A47 3.15354 0.00000 0.00000 -0.00259 -0.00259 3.15096 A48 3.13247 0.00002 0.00000 0.00322 0.00322 3.13569 A49 3.15036 0.00001 0.00000 0.00400 0.00400 3.15436 D1 -0.00002 0.00001 0.00000 0.01560 0.01544 0.01542 D2 2.94996 0.00001 0.00000 0.03911 0.03735 2.98731 D3 -2.94990 0.00001 0.00000 0.02434 0.02508 -2.92482 D4 0.00009 0.00001 0.00000 0.04785 0.04699 0.04707 D5 2.76983 0.00001 0.00000 0.00005 -0.00040 2.76943 D6 0.10464 0.00005 0.00000 0.01375 0.01357 0.11821 D7 -1.90345 -0.00002 0.00000 -0.00123 -0.00250 -1.90595 D8 -1.89399 -0.00002 0.00000 0.03814 0.03816 -1.85583 D9 -0.56328 0.00001 0.00000 -0.00848 -0.00988 -0.57316 D10 3.05472 0.00005 0.00000 0.00521 0.00409 3.05881 D11 1.04663 -0.00002 0.00000 -0.00976 -0.01198 1.03465 D12 1.05609 -0.00002 0.00000 0.02961 0.02868 1.08477 D13 0.56001 0.00003 0.00000 -0.02680 -0.02516 0.53485 D14 -3.05893 0.00009 0.00000 -0.00737 -0.00532 -3.06425 D15 -1.04881 -0.00001 0.00000 0.02544 0.02815 -1.02066 D16 -1.06004 0.00006 0.00000 0.11033 0.11059 -0.94945 D17 -2.77295 0.00003 0.00000 -0.00425 -0.00412 -2.77706 D18 -0.10871 0.00008 0.00000 0.01518 0.01573 -0.09298 D19 1.90141 -0.00002 0.00000 0.04799 0.04920 1.95061 D20 1.89019 0.00006 0.00000 0.13288 0.13163 2.02182 D21 1.02269 -0.00007 0.00000 -0.06784 -0.06548 0.95721 D22 -0.90519 0.00004 0.00000 -0.09869 -0.09873 -1.00391 D23 -1.18148 -0.00011 0.00000 -0.06990 -0.06828 -1.24976 D24 -3.10936 0.00000 0.00000 -0.10075 -0.10153 3.07230 D25 -1.01992 -0.00011 0.00000 -0.14224 -0.14217 -1.16209 D26 0.90818 -0.00001 0.00000 -0.13905 -0.13806 0.77012 D27 1.18564 -0.00012 0.00000 -0.12172 -0.12174 1.06390 D28 3.11374 -0.00002 0.00000 -0.11853 -0.11763 2.99611 D29 -2.95382 -0.00002 0.00000 0.02574 0.02405 -2.92977 D30 0.19594 -0.00002 0.00000 0.00793 0.00686 0.20280 D31 1.82504 0.00007 0.00000 -0.04014 -0.04222 1.78282 D32 1.81161 0.00012 0.00000 0.02735 0.02584 1.83746 D33 -2.80964 0.00010 0.00000 -0.04584 -0.04645 -2.85609 D34 -0.11785 0.00005 0.00000 -0.03099 -0.03055 -0.14840 D35 -1.30746 0.00007 0.00000 -0.05991 -0.06142 -1.36887 D36 -1.32089 0.00012 0.00000 0.00759 0.00664 -1.31424 D37 0.34105 0.00010 0.00000 -0.06560 -0.06565 0.27539 D38 3.03284 0.00006 0.00000 -0.05075 -0.04975 2.98309 D39 2.95741 0.00001 0.00000 0.03240 0.03369 2.99110 D40 -0.19420 -0.00003 0.00000 0.01653 0.01753 -0.17667 D41 -1.82920 0.00007 0.00000 -0.08771 -0.08674 -1.91594 D42 -1.81740 0.00005 0.00000 -0.05776 -0.05634 -1.87375 D43 0.11314 0.00006 0.00000 -0.03563 -0.03623 0.07691 D44 2.80606 0.00001 0.00000 -0.08445 -0.08422 2.72185 D45 1.30124 0.00002 0.00000 -0.10531 -0.10456 1.19669 D46 1.31304 0.00000 0.00000 -0.07536 -0.07416 1.23888 D47 -3.03961 0.00001 0.00000 -0.05323 -0.05404 -3.09365 D48 -0.34668 -0.00003 0.00000 -0.10205 -0.10203 -0.44871 D49 -0.00149 0.00000 0.00000 0.13712 0.13685 0.13536 D50 0.43364 0.00005 0.00000 0.12750 0.12564 0.55928 D51 -1.76347 -0.00008 0.00000 0.04137 0.03983 -1.72364 D52 1.86004 -0.00003 0.00000 0.09141 0.08927 1.94931 D53 -0.43665 0.00002 0.00000 0.11441 0.11705 -0.31960 D54 -0.00152 0.00007 0.00000 0.10479 0.10583 0.10432 D55 -2.19862 -0.00006 0.00000 0.01866 0.02002 -2.17860 D56 1.42488 0.00000 0.00000 0.06870 0.06947 1.49435 D57 1.76482 0.00001 0.00000 0.13675 0.13808 1.90291 D58 2.19996 0.00006 0.00000 0.12713 0.12687 2.32682 D59 0.00285 -0.00007 0.00000 0.04100 0.04105 0.04390 D60 -2.65683 -0.00001 0.00000 0.09103 0.09050 -2.56633 D61 -1.86055 0.00002 0.00000 0.16097 0.16281 -1.69775 D62 -1.42542 0.00007 0.00000 0.15134 0.15159 -1.27383 D63 2.66066 -0.00006 0.00000 0.06521 0.06578 2.72643 D64 0.00098 0.00000 0.00000 0.11525 0.11522 0.11620 Item Value Threshold Converged? Maximum Force 0.001864 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.449755 0.001800 NO RMS Displacement 0.092887 0.001200 NO Predicted change in Energy=-2.997765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731191 -1.216849 0.614977 2 1 0 1.283302 -1.682500 1.406930 3 6 0 -0.652483 -1.214996 0.674930 4 1 0 -1.133376 -1.666858 1.519109 5 6 0 1.413724 -0.439768 -0.302983 6 1 0 1.000849 -0.237697 -1.271881 7 6 0 -1.406337 -0.480476 -0.214125 8 1 0 -1.046258 -0.307137 -1.206343 9 6 0 -2.818783 -0.405878 -0.093519 10 7 0 -3.953996 -0.351518 -0.010580 11 6 0 2.819751 -0.378900 -0.283335 12 7 0 3.957660 -0.324759 -0.284615 13 6 0 -1.177666 1.680279 1.534620 14 6 0 1.105181 1.516180 1.681946 15 8 0 -0.089362 1.466404 2.384628 16 8 0 2.171966 1.511375 2.213279 17 8 0 -2.278316 1.891043 1.938896 18 6 0 -0.639484 1.595536 0.152107 19 1 0 -1.195444 1.971387 -0.675657 20 6 0 0.736672 1.534037 0.231551 21 1 0 1.413040 1.945484 -0.480839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071843 0.000000 3 C 1.384973 2.121708 0.000000 4 H 2.120513 2.419331 1.071482 0.000000 5 C 1.382880 2.117828 2.413816 3.363553 0.000000 6 H 2.142822 3.056675 2.734721 3.793026 1.072409 7 C 2.408045 3.362564 1.377765 2.118043 2.821754 8 H 2.702611 3.761339 2.125667 3.047051 2.623960 9 C 3.709711 4.550628 2.436811 2.651648 4.237823 10 N 4.805320 5.586604 3.480734 3.467847 5.376403 11 C 2.423058 2.630028 3.697802 4.531541 1.407481 12 N 3.466294 3.443395 4.792355 5.565366 2.546600 13 C 3.589266 4.169047 3.065535 3.347466 3.819252 14 C 2.957658 3.215419 3.400410 3.894789 2.803726 15 O 3.317351 3.571512 3.229563 3.414150 3.621604 16 O 3.474710 3.411856 4.216293 4.637706 3.273143 17 O 4.524255 5.073295 3.726718 3.761085 4.908143 18 C 3.162674 4.002150 2.858777 3.571531 2.926642 19 H 3.942398 4.881827 3.503132 4.249432 3.572158 20 C 2.777484 3.467914 3.111835 3.924361 2.154073 21 H 3.415564 4.091793 3.948522 4.851086 2.391873 6 7 8 9 10 6 H 0.000000 7 C 2.640518 0.000000 8 H 2.049333 1.069673 0.000000 9 C 4.000802 1.419548 2.095227 0.000000 10 N 5.114131 2.559029 3.144322 1.139536 0.000000 11 C 2.074986 4.227875 3.975314 5.641794 6.779292 12 N 3.118494 5.366720 5.088133 6.779623 7.916446 13 C 4.037451 2.789133 3.388211 3.113864 3.771452 14 C 3.436869 3.726854 4.036756 4.716363 5.652275 15 O 4.178825 3.504038 4.117788 4.134778 4.896658 16 O 4.071499 4.760673 5.035650 5.822778 6.778151 17 O 5.059007 3.319631 4.030198 3.114267 3.411369 18 C 2.842390 2.243215 2.372977 2.969063 3.847529 19 H 3.171630 2.503821 2.344260 2.936920 3.667128 20 C 2.338619 2.974790 2.938759 4.063274 5.061256 21 H 2.358374 3.728982 3.413035 4.856671 5.856829 11 12 13 14 15 11 C 0.000000 12 N 1.139197 0.000000 13 C 4.850209 5.805288 0.000000 14 C 3.223882 3.923399 2.293474 0.000000 15 O 4.357306 5.168318 1.397377 1.386785 0.000000 16 O 3.197788 3.577648 3.421862 1.191792 2.268256 17 O 6.006767 6.981489 1.191341 3.413883 2.273877 18 C 4.006784 5.001199 1.485989 2.321758 2.302924 19 H 4.669000 5.655058 2.229436 3.325415 3.292988 20 C 2.874658 3.754506 2.320358 1.496584 2.307086 21 H 2.724079 3.415787 3.293048 2.226369 3.270723 16 17 18 19 20 16 O 0.000000 17 O 4.474868 0.000000 18 C 3.487085 2.442481 0.000000 19 H 4.460607 2.831070 1.065622 0.000000 20 C 2.447004 3.483193 1.379818 2.178846 0.000000 21 H 2.832435 4.414090 2.176221 2.615877 1.065017 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.799279 -1.319541 -0.983649 2 1 0 -1.341499 -1.156002 -1.893649 3 6 0 0.584775 -1.348156 -1.025207 4 1 0 1.076540 -1.191656 -1.964222 5 6 0 -1.483073 -1.260151 0.216874 6 1 0 -1.095323 -1.732685 1.098023 7 6 0 1.335049 -1.373950 0.130068 8 1 0 0.948963 -1.845601 1.009093 9 6 0 2.752481 -1.309382 0.087264 10 7 0 3.891037 -1.270630 0.060212 11 6 0 -2.884552 -1.131719 0.236009 12 7 0 -4.019169 -1.034793 0.267916 13 6 0 1.242745 1.413655 0.131073 14 6 0 -1.038449 1.490690 -0.093066 15 8 0 0.176029 1.835350 -0.667020 16 8 0 -2.086598 1.873240 -0.511882 17 8 0 2.363056 1.777510 -0.047273 18 6 0 0.656532 0.505047 1.150361 19 1 0 1.198156 0.249110 2.031660 20 6 0 -0.717579 0.574641 1.046084 21 1 0 -1.401703 0.479202 1.856718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0743622 0.5135249 0.3933183 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 928.9094512336 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.542560401 A.U. after 17 cycles Convg = 0.5634D-08 -V/T = 2.0021 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 -0.000112661 0.001392480 0.000713099 2 1 0.000142295 0.000422527 0.000216483 3 6 -0.000970018 -0.000415239 0.000078421 4 1 -0.000331121 -0.000041825 0.000121776 5 6 -0.015454656 -0.003641128 -0.001612984 6 1 -0.002528416 -0.001414050 0.001118214 7 6 0.005785146 -0.000376325 -0.000944003 8 1 0.000644828 -0.000028676 -0.000902816 9 6 -0.003929932 0.000909928 0.001093867 10 7 -0.000184555 0.000046268 -0.000007909 11 6 0.015419019 0.001884710 0.001761492 12 7 0.001120022 0.000029743 0.000067440 13 6 -0.006319484 0.000125714 0.003725340 14 6 0.007232523 -0.004284793 0.002502984 15 8 -0.001502885 0.000858637 -0.001104920 16 8 -0.007155473 0.000741478 -0.004127197 17 8 0.007381066 -0.002605294 -0.003062320 18 6 0.002331436 -0.000044292 0.000530301 19 1 -0.001502990 0.001121056 0.000504557 20 6 -0.001775935 0.004728314 0.000698074 21 1 0.001711790 0.000590765 -0.001369900 ------------------------------------------------------------------- Cartesian Forces: Max 0.015454656 RMS 0.003742192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016630325 RMS 0.001886677 Search for a saddle point. Step number 22 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 17 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05625 -0.00096 0.00347 0.00723 0.00961 Eigenvalues --- 0.01458 0.01576 0.01643 0.01987 0.02259 Eigenvalues --- 0.02408 0.02507 0.02526 0.02742 0.03610 Eigenvalues --- 0.03650 0.04157 0.05036 0.05531 0.06147 Eigenvalues --- 0.08100 0.08997 0.09384 0.09891 0.09982 Eigenvalues --- 0.11181 0.11939 0.12458 0.12511 0.12948 Eigenvalues --- 0.14554 0.14922 0.15462 0.15760 0.17835 Eigenvalues --- 0.18687 0.21488 0.23090 0.24256 0.25570 Eigenvalues --- 0.28861 0.29725 0.30775 0.32043 0.33011 Eigenvalues --- 0.33868 0.34615 0.39724 0.40353 0.40717 Eigenvalues --- 0.47041 0.49519 0.55146 0.63244 0.69944 Eigenvalues --- 1.44174 1.44218 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.48756 -0.46617 -0.28783 -0.27044 0.18747 D5 D13 R15 D9 R10 1 -0.18049 0.16593 -0.15958 -0.15742 -0.15295 RFO step: Lambda0=2.288830402D-06 Lambda=-2.93517262D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06596625 RMS(Int)= 0.00593212 Iteration 2 RMS(Cart)= 0.00640650 RMS(Int)= 0.00136508 Iteration 3 RMS(Cart)= 0.00006444 RMS(Int)= 0.00136350 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00136350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02549 0.00005 0.00000 -0.00040 -0.00040 2.02509 R2 2.61722 -0.00004 0.00000 0.00436 0.00430 2.62152 R3 2.61327 -0.00039 0.00000 -0.01009 -0.01007 2.60319 R4 2.02481 0.00026 0.00000 0.00052 0.00052 2.02533 R5 2.60360 -0.00038 0.00000 -0.00166 -0.00175 2.60185 R6 2.02656 0.00065 0.00000 -0.01101 -0.01115 2.01541 R7 2.65975 0.01663 0.00000 0.10827 0.10827 2.76802 R8 4.07061 -0.00059 0.00000 -0.04675 -0.04629 4.02432 R9 4.51999 0.00075 0.00000 0.00164 0.00147 4.52146 R10 4.41935 0.00024 0.00000 -0.00285 -0.00315 4.41620 R11 2.02139 0.00109 0.00000 -0.00021 -0.00019 2.02120 R12 2.68256 0.00424 0.00000 0.02156 0.02156 2.70412 R13 4.23906 -0.00075 0.00000 0.00154 0.00181 4.24087 R14 4.73154 -0.00007 0.00000 -0.03400 -0.03459 4.69695 R15 4.48428 -0.00006 0.00000 -0.05178 -0.05152 4.43276 R16 2.15341 0.00019 0.00000 0.00004 0.00004 2.15345 R17 2.15277 0.00112 0.00000 0.00122 0.00122 2.15399 R18 2.64066 -0.00151 0.00000 -0.02032 -0.01994 2.62072 R19 2.25131 -0.00832 0.00000 -0.01967 -0.01967 2.23164 R20 2.80811 -0.00046 0.00000 -0.00458 -0.00380 2.80432 R21 2.62064 0.00031 0.00000 -0.00679 -0.00731 2.61334 R22 2.25216 -0.00825 0.00000 -0.02064 -0.02064 2.23152 R23 2.82813 -0.00169 0.00000 -0.00095 -0.00167 2.82647 R24 2.01373 0.00082 0.00000 0.00263 0.00303 2.01676 R25 2.60748 -0.00185 0.00000 -0.01817 -0.01804 2.58944 R26 2.01259 0.00179 0.00000 0.00402 0.00416 2.01675 A1 2.07512 0.00026 0.00000 -0.00082 -0.00114 2.07398 A2 2.07185 -0.00001 0.00000 -0.00561 -0.00573 2.06612 A3 2.11891 -0.00022 0.00000 0.01047 0.01065 2.12956 A4 2.07365 0.00043 0.00000 -0.00419 -0.00434 2.06931 A5 2.11697 -0.00030 0.00000 0.01003 0.01005 2.12702 A6 2.08020 -0.00017 0.00000 -0.00979 -0.01002 2.07017 A7 2.11250 -0.00139 0.00000 0.00098 0.00119 2.11368 A8 2.10376 0.00001 0.00000 -0.00870 -0.00945 2.09431 A9 1.76710 -0.00034 0.00000 -0.00725 -0.00737 1.75973 A10 2.22634 0.00001 0.00000 -0.00678 -0.00702 2.21932 A11 1.97041 0.00187 0.00000 0.01730 0.01752 1.98793 A12 1.31275 0.00071 0.00000 0.02261 0.02261 1.33536 A13 1.84512 -0.00095 0.00000 -0.03222 -0.03220 1.81292 A14 1.52898 -0.00097 0.00000 -0.02513 -0.02514 1.50384 A15 2.09528 0.00028 0.00000 0.01589 0.01610 2.11138 A16 2.11485 -0.00053 0.00000 -0.00998 -0.01028 2.10457 A17 1.77316 -0.00012 0.00000 -0.00256 -0.00309 1.77007 A18 2.20797 0.00018 0.00000 -0.00029 -0.00091 2.20705 A19 1.98803 0.00050 0.00000 0.01093 0.01042 1.99845 A20 1.20465 0.00043 0.00000 -0.04209 -0.04216 1.16248 A21 1.85213 -0.00039 0.00000 -0.00551 -0.00536 1.84677 A22 1.61882 -0.00068 0.00000 0.00757 0.00808 1.62691 A23 2.14146 0.00040 0.00000 0.00092 0.00301 2.14447 A24 1.84953 -0.00025 0.00000 0.00055 -0.00463 1.84490 A25 2.29216 -0.00015 0.00000 -0.00106 0.00106 2.29322 A26 2.14716 0.00072 0.00000 -0.00484 -0.00166 2.14551 A27 1.85395 -0.00030 0.00000 0.00765 0.00031 1.85426 A28 2.28170 -0.00042 0.00000 -0.00390 -0.00059 2.28112 A29 1.93600 0.00007 0.00000 0.02450 0.01537 1.95138 A30 1.65175 -0.00095 0.00000 -0.02479 -0.02390 1.62785 A31 1.88504 -0.00008 0.00000 0.01850 0.01871 1.90376 A32 2.11326 -0.00063 0.00000 -0.02362 -0.02354 2.08971 A33 1.31675 0.00039 0.00000 -0.03530 -0.03575 1.28101 A34 1.73979 -0.00037 0.00000 0.03314 0.03410 1.77389 A35 2.11021 -0.00047 0.00000 -0.01212 -0.01144 2.09877 A36 1.88618 0.00021 0.00000 0.01575 0.01332 1.89951 A37 2.19049 0.00059 0.00000 0.00763 0.00871 2.19920 A38 1.72355 -0.00157 0.00000 -0.04524 -0.04392 1.67963 A39 1.91775 0.00030 0.00000 -0.00102 -0.00090 1.91685 A40 2.19713 -0.00149 0.00000 -0.04783 -0.04687 2.15026 A41 1.68043 -0.00036 0.00000 0.00056 0.00123 1.68167 A42 1.36017 0.00080 0.00000 0.02348 0.02338 1.38355 A43 1.87749 0.00039 0.00000 -0.00439 -0.00798 1.86951 A44 2.09034 0.00026 0.00000 0.01875 0.02040 2.11074 A45 2.18666 -0.00018 0.00000 -0.00350 -0.00226 2.18440 A46 3.15337 -0.00003 0.00000 0.00570 0.00570 3.15907 A47 3.15096 -0.00009 0.00000 -0.00021 -0.00021 3.15074 A48 3.13569 -0.00009 0.00000 0.00389 0.00389 3.13958 A49 3.15436 -0.00013 0.00000 -0.00382 -0.00382 3.15053 D1 0.01542 -0.00024 0.00000 -0.00564 -0.00591 0.00951 D2 2.98731 -0.00050 0.00000 -0.03346 -0.03419 2.95312 D3 -2.92482 -0.00037 0.00000 -0.02825 -0.02838 -2.95320 D4 0.04707 -0.00063 0.00000 -0.05606 -0.05667 -0.00959 D5 2.76943 0.00052 0.00000 -0.01274 -0.01302 2.75640 D6 0.11821 -0.00113 0.00000 -0.04019 -0.04021 0.07800 D7 -1.90595 0.00032 0.00000 0.01053 0.01009 -1.89586 D8 -1.85583 0.00040 0.00000 0.01582 0.01554 -1.84029 D9 -0.57316 0.00068 0.00000 0.01036 0.00986 -0.56329 D10 3.05881 -0.00097 0.00000 -0.01709 -0.01732 3.04149 D11 1.03465 0.00049 0.00000 0.03363 0.03297 1.06762 D12 1.08477 0.00056 0.00000 0.03892 0.03843 1.12320 D13 0.53485 0.00011 0.00000 0.03119 0.03112 0.56597 D14 -3.06425 0.00085 0.00000 0.07680 0.07734 -2.98691 D15 -1.02066 -0.00003 0.00000 0.06231 0.06266 -0.95800 D16 -0.94945 -0.00075 0.00000 0.07702 0.07736 -0.87209 D17 -2.77706 -0.00009 0.00000 0.00381 0.00337 -2.77369 D18 -0.09298 0.00065 0.00000 0.04943 0.04958 -0.04340 D19 1.95061 -0.00023 0.00000 0.03494 0.03491 1.98552 D20 2.02182 -0.00096 0.00000 0.04965 0.04961 2.07143 D21 0.95721 -0.00025 0.00000 -0.02928 -0.03080 0.92641 D22 -1.00391 -0.00007 0.00000 -0.00354 -0.00243 -1.00634 D23 -1.24976 0.00034 0.00000 -0.00115 -0.00296 -1.25272 D24 3.07230 0.00053 0.00000 0.02459 0.02541 3.09771 D25 -1.16209 0.00094 0.00000 -0.04300 -0.04118 -1.20327 D26 0.77012 0.00079 0.00000 -0.03161 -0.03230 0.73782 D27 1.06390 0.00008 0.00000 -0.05843 -0.05704 1.00686 D28 2.99611 -0.00008 0.00000 -0.04704 -0.04816 2.94795 D29 -2.92977 -0.00102 0.00000 -0.24049 -0.24109 3.11232 D30 0.20280 -0.00059 0.00000 -0.19854 -0.19878 0.00402 D31 1.78282 -0.00012 0.00000 0.09783 0.09735 1.88017 D32 1.83746 -0.00044 0.00000 0.12587 0.12452 1.96198 D33 -2.85609 -0.00059 0.00000 0.05752 0.05780 -2.79830 D34 -0.14840 0.00028 0.00000 0.08409 0.08374 -0.06466 D35 -1.36887 0.00036 0.00000 0.14485 0.14473 -1.22414 D36 -1.31424 0.00005 0.00000 0.17290 0.17190 -1.14234 D37 0.27539 -0.00011 0.00000 0.10455 0.10518 0.38057 D38 2.98309 0.00077 0.00000 0.13111 0.13112 3.11421 D39 2.99110 0.00036 0.00000 0.26698 0.26845 -3.02363 D40 -0.17667 0.00057 0.00000 0.22773 0.22886 0.05220 D41 -1.91594 -0.00019 0.00000 -0.14847 -0.14802 -2.06396 D42 -1.87375 0.00069 0.00000 -0.13645 -0.13564 -2.00938 D43 0.07691 -0.00040 0.00000 -0.16978 -0.16872 -0.09181 D44 2.72185 0.00036 0.00000 -0.15263 -0.15208 2.56977 D45 1.19669 0.00007 0.00000 -0.19189 -0.19188 1.00481 D46 1.23888 0.00096 0.00000 -0.17987 -0.17949 1.05939 D47 -3.09365 -0.00014 0.00000 -0.21320 -0.21258 2.97696 D48 -0.44871 0.00062 0.00000 -0.19605 -0.19594 -0.64465 D49 0.13536 -0.00045 0.00000 0.01088 0.01084 0.14620 D50 0.55928 -0.00066 0.00000 0.00983 0.00998 0.56926 D51 -1.72364 0.00105 0.00000 0.06541 0.06507 -1.65857 D52 1.94931 0.00006 0.00000 0.03905 0.03947 1.98878 D53 -0.31960 -0.00063 0.00000 -0.00145 -0.00154 -0.32114 D54 0.10432 -0.00085 0.00000 -0.00250 -0.00240 0.10192 D55 -2.17860 0.00086 0.00000 0.05308 0.05269 -2.12591 D56 1.49435 -0.00012 0.00000 0.02672 0.02709 1.52145 D57 1.90291 -0.00146 0.00000 -0.00339 -0.00319 1.89971 D58 2.32682 -0.00168 0.00000 -0.00444 -0.00405 2.32277 D59 0.04390 0.00003 0.00000 0.05114 0.05104 0.09494 D60 -2.56633 -0.00095 0.00000 0.02478 0.02544 -2.54089 D61 -1.69775 -0.00088 0.00000 0.01868 0.01841 -1.67934 D62 -1.27383 -0.00109 0.00000 0.01763 0.01755 -1.25628 D63 2.72643 0.00062 0.00000 0.07321 0.07264 2.79908 D64 0.11620 -0.00036 0.00000 0.04684 0.04704 0.16325 Item Value Threshold Converged? Maximum Force 0.016630 0.000450 NO RMS Force 0.001887 0.000300 NO Maximum Displacement 0.520256 0.001800 NO RMS Displacement 0.068377 0.001200 NO Predicted change in Energy=-2.158927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732373 -1.179878 0.616176 2 1 0 1.286246 -1.626542 1.417490 3 6 0 -0.653761 -1.210652 0.662503 4 1 0 -1.128182 -1.673542 1.504716 5 6 0 1.415497 -0.421437 -0.308895 6 1 0 1.016261 -0.248856 -1.282683 7 6 0 -1.426711 -0.475127 -0.207690 8 1 0 -1.097373 -0.280306 -1.206472 9 6 0 -2.841855 -0.376926 -0.019624 10 7 0 -3.971524 -0.311965 0.115341 11 6 0 2.875249 -0.321896 -0.239775 12 7 0 4.011581 -0.241732 -0.200192 13 6 0 -1.179567 1.683968 1.493933 14 6 0 1.096376 1.450387 1.655446 15 8 0 -0.092087 1.587547 2.349138 16 8 0 2.128837 1.236067 2.186993 17 8 0 -2.291806 1.777994 1.879526 18 6 0 -0.621018 1.593310 0.122073 19 1 0 -1.184788 1.946554 -0.712401 20 6 0 0.745520 1.533890 0.203876 21 1 0 1.422563 1.963530 -0.500383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071629 0.000000 3 C 1.387249 2.122875 0.000000 4 H 2.120111 2.416460 1.071757 0.000000 5 C 1.377551 2.109357 2.418326 3.365598 0.000000 6 H 2.133790 3.043328 2.738207 3.794465 1.066507 7 C 2.416003 3.365576 1.376839 2.111315 2.844516 8 H 2.734821 3.791987 2.134339 3.048376 2.672092 9 C 3.718074 4.546213 2.438883 2.634673 4.267400 10 N 4.809444 5.573854 3.480600 3.445120 5.404808 11 C 2.461850 2.640749 3.749387 4.571395 1.464774 12 N 3.507105 3.458619 4.842362 5.601246 2.604567 13 C 3.553531 4.128626 3.057217 3.357921 3.797009 14 C 2.851469 3.091952 3.336172 3.838009 2.732069 15 O 3.367718 3.619135 3.315137 3.524378 3.657043 16 O 3.202244 3.081659 4.006664 4.420351 3.079875 17 O 4.414829 4.960524 3.618887 3.661640 4.834333 18 C 3.125120 3.960203 2.855756 3.583468 2.896952 19 H 3.900666 4.838332 3.484294 4.245457 3.540011 20 C 2.744940 3.428348 3.114616 3.935805 2.129578 21 H 3.406476 4.072521 3.967223 4.873911 2.392652 6 7 8 9 10 6 H 0.000000 7 C 2.678605 0.000000 8 H 2.115242 1.069573 0.000000 9 C 4.061623 1.430959 2.112146 0.000000 10 N 5.180392 2.570417 3.163690 1.139556 0.000000 11 C 2.132798 4.304808 4.088760 5.721606 6.855983 12 N 3.184930 5.443304 5.207255 6.857147 7.989647 13 C 4.033246 2.760125 3.340257 3.049810 3.698552 14 C 3.395063 3.680332 3.999801 4.653450 5.582241 15 O 4.217930 3.545872 4.140270 4.126913 4.862923 16 O 3.934651 4.615692 4.921730 5.672626 6.625900 17 O 5.005097 3.190832 3.897006 2.924553 3.209631 18 C 2.836829 2.244174 2.345716 2.972209 3.854350 19 H 3.160643 2.485518 2.282685 2.936728 3.681299 20 C 2.336951 2.987326 2.945614 4.070679 5.066115 21 H 2.381538 3.761792 3.447236 4.888162 5.886694 11 12 13 14 15 11 C 0.000000 12 N 1.139844 0.000000 13 C 4.844664 5.790199 0.000000 14 C 3.145988 3.847738 2.293592 0.000000 15 O 4.376474 5.165795 1.386826 1.382919 0.000000 16 O 2.978856 3.380425 3.409763 1.180869 2.254403 17 O 5.966526 6.938099 1.180931 3.411350 2.257336 18 C 4.002852 4.993216 1.483980 2.306751 2.289021 19 H 4.674734 5.661556 2.221912 3.325145 3.270459 20 C 2.859460 3.739420 2.322226 1.495703 2.303608 21 H 2.720548 3.414134 3.290370 2.239936 3.248892 16 17 18 19 20 16 O 0.000000 17 O 4.464337 0.000000 18 C 3.457342 2.431930 0.000000 19 H 4.459976 2.823471 1.067224 0.000000 20 C 2.436189 3.477461 1.370273 2.176223 0.000000 21 H 2.872284 4.415306 2.168118 2.616013 1.067220 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.805467 -1.286184 -0.950237 2 1 0 -1.346329 -1.102667 -1.856978 3 6 0 0.579097 -1.356808 -0.999804 4 1 0 1.065872 -1.216459 -1.944270 5 6 0 -1.491940 -1.236864 0.243064 6 1 0 -1.122881 -1.733160 1.111927 7 6 0 1.347655 -1.370464 0.142481 8 1 0 0.989184 -1.825321 1.041697 9 6 0 2.771640 -1.253641 0.063334 10 7 0 3.907262 -1.180319 0.003560 11 6 0 -2.942944 -1.036504 0.245401 12 7 0 -4.072893 -0.887343 0.259985 13 6 0 1.250766 1.387847 0.167372 14 6 0 -1.025040 1.431174 -0.114396 15 8 0 0.193092 1.906842 -0.564239 16 8 0 -2.044602 1.653012 -0.667326 17 8 0 2.379529 1.641454 -0.069639 18 6 0 0.638063 0.489981 1.177634 19 1 0 1.183838 0.212461 2.051750 20 6 0 -0.725734 0.569432 1.070908 21 1 0 -1.410989 0.500510 1.886159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1487503 0.5064607 0.3993221 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 934.7475089072 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.538451520 A.U. after 17 cycles Convg = 0.5510D-08 -V/T = 2.0020 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 -0.000630168 -0.007948204 0.000308051 2 1 -0.000671029 0.000661136 0.000821564 3 6 0.002132698 0.001022576 0.002556376 4 1 0.000267206 0.000328346 0.000643261 5 6 0.022137214 0.002913683 0.001742882 6 1 -0.000603989 -0.000960470 -0.003761141 7 6 -0.000662209 0.002354197 -0.000604239 8 1 0.000094058 -0.001926009 -0.001107193 9 6 0.003544832 -0.002448329 -0.003127075 10 7 0.000524413 -0.000055641 -0.000218109 11 6 -0.022390658 -0.002517139 -0.002078784 12 7 -0.001934907 -0.000267237 -0.000584747 13 6 0.010432905 -0.003728011 -0.005277124 14 6 -0.008982660 0.002881510 -0.003989792 15 8 0.001079313 -0.005803807 0.007293164 16 8 0.012685698 0.003304587 0.007300805 17 8 -0.012174830 0.006177546 0.005202120 18 6 -0.010583900 0.004305284 -0.005135209 19 1 0.000297358 0.002110772 0.001239208 20 6 0.003561148 0.001090838 -0.001125567 21 1 0.001877507 -0.001495629 -0.000098451 ------------------------------------------------------------------- Cartesian Forces: Max 0.022390658 RMS 0.005797006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024557175 RMS 0.003125757 Search for a saddle point. Step number 23 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05621 0.00183 0.00336 0.00760 0.00960 Eigenvalues --- 0.01437 0.01564 0.01640 0.01988 0.02266 Eigenvalues --- 0.02408 0.02504 0.02543 0.03130 0.03587 Eigenvalues --- 0.03635 0.04175 0.05160 0.05549 0.06315 Eigenvalues --- 0.08067 0.08939 0.09394 0.09882 0.09986 Eigenvalues --- 0.11173 0.11946 0.12452 0.12521 0.12909 Eigenvalues --- 0.14524 0.14882 0.15463 0.15769 0.17851 Eigenvalues --- 0.18627 0.21351 0.23103 0.24133 0.25731 Eigenvalues --- 0.28706 0.29549 0.31077 0.32172 0.33474 Eigenvalues --- 0.33899 0.34607 0.39682 0.40353 0.40706 Eigenvalues --- 0.47020 0.49625 0.55052 0.63220 0.70814 Eigenvalues --- 1.44174 1.44224 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.48815 -0.46440 -0.28655 -0.27048 0.18910 D5 D13 R15 D9 R10 1 -0.18036 0.16711 -0.15950 -0.15800 -0.15375 RFO step: Lambda0=4.688218980D-07 Lambda=-7.30274318D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05141661 RMS(Int)= 0.00148502 Iteration 2 RMS(Cart)= 0.00184271 RMS(Int)= 0.00039751 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00039750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02509 -0.00001 0.00000 -0.00016 -0.00016 2.02493 R2 2.62152 -0.00268 0.00000 -0.00646 -0.00634 2.61518 R3 2.60319 0.00274 0.00000 0.00806 0.00804 2.61124 R4 2.02533 0.00025 0.00000 0.00002 0.00002 2.02534 R5 2.60185 0.00251 0.00000 0.00799 0.00813 2.60998 R6 2.01541 0.00171 0.00000 0.01305 0.01283 2.02824 R7 2.76802 -0.02456 0.00000 -0.06984 -0.06984 2.69818 R8 4.02432 0.00273 0.00000 0.04931 0.04947 4.07379 R9 4.52146 0.00115 0.00000 0.03806 0.03813 4.55959 R10 4.41620 0.00186 0.00000 0.04226 0.04205 4.45825 R11 2.02120 -0.00054 0.00000 -0.00013 0.00025 2.02145 R12 2.70412 -0.00464 0.00000 -0.00722 -0.00722 2.69690 R13 4.24087 0.00093 0.00000 -0.02628 -0.02640 4.21447 R14 4.69695 0.00127 0.00000 0.00963 0.00948 4.70643 R15 4.43276 0.00133 0.00000 0.03493 0.03492 4.46768 R16 2.15345 -0.00055 0.00000 -0.00016 -0.00016 2.15329 R17 2.15399 -0.00197 0.00000 -0.00091 -0.00091 2.15308 R18 2.62072 0.00600 0.00000 0.01646 0.01664 2.63736 R19 2.23164 0.01366 0.00000 0.01261 0.01261 2.24425 R20 2.80432 0.00385 0.00000 0.01359 0.01380 2.81812 R21 2.61334 0.00294 0.00000 0.00740 0.00731 2.62065 R22 2.23152 0.01378 0.00000 0.01393 0.01393 2.24545 R23 2.82647 0.00561 0.00000 0.00476 0.00452 2.83099 R24 2.01676 -0.00104 0.00000 -0.00177 -0.00142 2.01534 R25 2.58944 0.00542 0.00000 0.01441 0.01424 2.60368 R26 2.01675 -0.00022 0.00000 0.00489 0.00485 2.02160 A1 2.07398 0.00052 0.00000 0.01049 0.01042 2.08440 A2 2.06612 0.00166 0.00000 0.01129 0.01144 2.07756 A3 2.12956 -0.00222 0.00000 -0.02232 -0.02241 2.10715 A4 2.06931 -0.00047 0.00000 0.00893 0.00890 2.07821 A5 2.12702 0.00071 0.00000 -0.01097 -0.01098 2.11604 A6 2.07017 -0.00003 0.00000 0.00560 0.00541 2.07558 A7 2.11368 0.00037 0.00000 -0.01003 -0.01011 2.10358 A8 2.09431 -0.00028 0.00000 0.00964 0.00962 2.10393 A9 1.75973 0.00178 0.00000 -0.00047 -0.00028 1.75945 A10 2.21932 0.00153 0.00000 -0.00361 -0.00342 2.21590 A11 1.98793 -0.00090 0.00000 -0.00278 -0.00281 1.98513 A12 1.33536 -0.00017 0.00000 0.00372 0.00361 1.33897 A13 1.81292 0.00062 0.00000 0.00940 0.00942 1.82234 A14 1.50384 0.00003 0.00000 0.00489 0.00497 1.50881 A15 2.11138 0.00038 0.00000 -0.00919 -0.00912 2.10226 A16 2.10457 -0.00028 0.00000 0.00338 0.00319 2.10776 A17 1.77007 0.00170 0.00000 0.00717 0.00684 1.77691 A18 2.20705 0.00135 0.00000 0.01041 0.00931 2.21636 A19 1.99845 -0.00124 0.00000 -0.01134 -0.01207 1.98638 A20 1.16248 0.00051 0.00000 0.05081 0.05086 1.21334 A21 1.84677 0.00072 0.00000 0.00451 0.00446 1.85123 A22 1.62691 0.00043 0.00000 -0.01887 -0.01825 1.60866 A23 2.14447 -0.00174 0.00000 -0.00535 -0.00498 2.13949 A24 1.84490 0.00144 0.00000 0.00933 0.00824 1.85314 A25 2.29322 0.00035 0.00000 -0.00308 -0.00270 2.29051 A26 2.14551 -0.00133 0.00000 -0.00087 -0.00022 2.14529 A27 1.85426 0.00032 0.00000 0.00334 0.00157 1.85583 A28 2.28112 0.00106 0.00000 -0.00049 0.00020 2.28132 A29 1.95138 -0.00085 0.00000 -0.00528 -0.00706 1.94432 A30 1.62785 0.00243 0.00000 0.02538 0.02576 1.65361 A31 1.90376 -0.00193 0.00000 -0.01825 -0.01837 1.88539 A32 2.08971 0.00222 0.00000 0.02874 0.02798 2.11770 A33 1.28101 0.00058 0.00000 0.04048 0.04051 1.32151 A34 1.77389 -0.00151 0.00000 -0.03948 -0.03905 1.73484 A35 2.09877 0.00056 0.00000 0.00166 0.00152 2.10029 A36 1.89951 -0.00138 0.00000 -0.01357 -0.01398 1.88553 A37 2.19920 0.00051 0.00000 0.00106 0.00115 2.20035 A38 1.67963 0.00217 0.00000 0.01570 0.01630 1.69594 A39 1.91685 -0.00057 0.00000 -0.00202 -0.00233 1.91452 A40 2.15026 0.00241 0.00000 0.01453 0.01507 2.16533 A41 1.68167 -0.00089 0.00000 -0.00501 -0.00511 1.67655 A42 1.38355 -0.00028 0.00000 0.00264 0.00264 1.38619 A43 1.86951 0.00063 0.00000 0.01254 0.01170 1.88121 A44 2.11074 -0.00184 0.00000 -0.02454 -0.02429 2.08645 A45 2.18440 0.00071 0.00000 0.00635 0.00681 2.19121 A46 3.15907 0.00026 0.00000 -0.00042 -0.00042 3.15865 A47 3.15074 0.00108 0.00000 0.00348 0.00348 3.15422 A48 3.13958 -0.00021 0.00000 -0.00489 -0.00489 3.13469 A49 3.15053 0.00037 0.00000 0.00240 0.00240 3.15293 D1 0.00951 -0.00047 0.00000 -0.01224 -0.01262 -0.00311 D2 2.95312 0.00076 0.00000 0.00931 0.00863 2.96175 D3 -2.95320 -0.00034 0.00000 -0.00993 -0.01033 -2.96353 D4 -0.00959 0.00088 0.00000 0.01162 0.01092 0.00132 D5 2.75640 -0.00035 0.00000 0.00981 0.00948 2.76588 D6 0.07800 0.00190 0.00000 0.01838 0.01834 0.09634 D7 -1.89586 -0.00001 0.00000 0.00268 0.00235 -1.89351 D8 -1.84029 0.00078 0.00000 0.00428 0.00392 -1.83637 D9 -0.56329 -0.00059 0.00000 0.00745 0.00712 -0.55618 D10 3.04149 0.00167 0.00000 0.01603 0.01598 3.05747 D11 1.06762 -0.00024 0.00000 0.00032 -0.00001 1.06761 D12 1.12320 0.00055 0.00000 0.00193 0.00156 1.12476 D13 0.56597 0.00002 0.00000 -0.00910 -0.00914 0.55683 D14 -2.98691 -0.00353 0.00000 -0.06066 -0.06021 -3.04712 D15 -0.95800 -0.00147 0.00000 -0.04773 -0.04758 -1.00558 D16 -0.87209 -0.00161 0.00000 -0.07649 -0.07651 -0.94860 D17 -2.77369 0.00119 0.00000 0.01282 0.01246 -2.76124 D18 -0.04340 -0.00235 0.00000 -0.03873 -0.03861 -0.08200 D19 1.98552 -0.00030 0.00000 -0.02581 -0.02598 1.95954 D20 2.07143 -0.00044 0.00000 -0.05456 -0.05491 2.01652 D21 0.92641 0.00044 0.00000 0.02039 0.02019 0.94660 D22 -1.00634 -0.00103 0.00000 0.00050 0.00097 -1.00537 D23 -1.25272 -0.00028 0.00000 0.00612 0.00575 -1.24697 D24 3.09771 -0.00175 0.00000 -0.01377 -0.01347 3.08424 D25 -1.20327 0.00098 0.00000 0.05893 0.05950 -1.14378 D26 0.73782 0.00007 0.00000 0.05073 0.05069 0.78850 D27 1.00686 0.00185 0.00000 0.06846 0.06874 1.07561 D28 2.94795 0.00094 0.00000 0.06027 0.05994 3.00789 D29 3.11232 0.00217 0.00000 0.10992 0.10946 -3.06140 D30 0.00402 0.00093 0.00000 0.08493 0.08468 0.08871 D31 1.88017 -0.00112 0.00000 -0.03817 -0.03853 1.84165 D32 1.96198 -0.00138 0.00000 -0.07011 -0.07096 1.89101 D33 -2.79830 0.00090 0.00000 -0.00144 -0.00142 -2.79972 D34 -0.06466 0.00028 0.00000 -0.02578 -0.02586 -0.09052 D35 -1.22414 -0.00246 0.00000 -0.06612 -0.06626 -1.29041 D36 -1.14234 -0.00271 0.00000 -0.09806 -0.09870 -1.24104 D37 0.38057 -0.00043 0.00000 -0.02939 -0.02916 0.35141 D38 3.11421 -0.00105 0.00000 -0.05373 -0.05359 3.06062 D39 -3.02363 -0.00237 0.00000 -0.13503 -0.13425 3.12531 D40 0.05220 -0.00164 0.00000 -0.10677 -0.10608 -0.05388 D41 -2.06396 0.00132 0.00000 0.07865 0.07887 -1.98509 D42 -2.00938 0.00100 0.00000 0.07389 0.07426 -1.93512 D43 -0.09181 0.00169 0.00000 0.08558 0.08582 -0.00599 D44 2.56977 0.00107 0.00000 0.07836 0.07860 2.64837 D45 1.00481 0.00200 0.00000 0.10993 0.11006 1.11487 D46 1.05939 0.00168 0.00000 0.10518 0.10545 1.16484 D47 2.97696 0.00237 0.00000 0.11687 0.11701 3.09397 D48 -0.64465 0.00176 0.00000 0.10965 0.10979 -0.53485 D49 0.14620 -0.00013 0.00000 -0.02947 -0.02945 0.11675 D50 0.56926 -0.00015 0.00000 -0.03355 -0.03348 0.53578 D51 -1.65857 -0.00264 0.00000 -0.05207 -0.05233 -1.71090 D52 1.98878 -0.00111 0.00000 -0.03377 -0.03381 1.95497 D53 -0.32114 0.00025 0.00000 -0.01748 -0.01724 -0.33837 D54 0.10192 0.00024 0.00000 -0.02156 -0.02126 0.08066 D55 -2.12591 -0.00226 0.00000 -0.04008 -0.04012 -2.16602 D56 1.52145 -0.00072 0.00000 -0.02177 -0.02159 1.49985 D57 1.89971 0.00126 0.00000 -0.01378 -0.01345 1.88626 D58 2.32277 0.00124 0.00000 -0.01786 -0.01748 2.30529 D59 0.09494 -0.00125 0.00000 -0.03639 -0.03633 0.05861 D60 -2.54089 0.00029 0.00000 -0.01808 -0.01781 -2.55870 D61 -1.67934 0.00056 0.00000 -0.04003 -0.03989 -1.71923 D62 -1.25628 0.00055 0.00000 -0.04411 -0.04392 -1.30019 D63 2.79908 -0.00195 0.00000 -0.06264 -0.06277 2.73631 D64 0.16325 -0.00041 0.00000 -0.04433 -0.04425 0.11900 Item Value Threshold Converged? Maximum Force 0.024557 0.000450 NO RMS Force 0.003126 0.000300 NO Maximum Displacement 0.311284 0.001800 NO RMS Displacement 0.051485 0.001200 NO Predicted change in Energy=-4.477650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728043 -1.199220 0.641133 2 1 0 1.279181 -1.644623 1.444922 3 6 0 -0.655327 -1.208507 0.678091 4 1 0 -1.150986 -1.665138 1.511452 5 6 0 1.404255 -0.444871 -0.298594 6 1 0 0.980665 -0.277169 -1.270405 7 6 0 -1.400835 -0.469269 -0.219291 8 1 0 -1.040174 -0.297229 -1.211556 9 6 0 -2.821142 -0.394647 -0.101457 10 7 0 -3.956997 -0.343856 -0.026305 11 6 0 2.829049 -0.356672 -0.269573 12 7 0 3.966115 -0.284482 -0.265549 13 6 0 -1.169533 1.674776 1.540684 14 6 0 1.118838 1.496372 1.663000 15 8 0 -0.065340 1.539514 2.383443 16 8 0 2.185159 1.400792 2.178503 17 8 0 -2.275113 1.811986 1.952110 18 6 0 -0.641637 1.595277 0.148226 19 1 0 -1.214951 1.973519 -0.667622 20 6 0 0.733317 1.538145 0.215964 21 1 0 1.409244 1.959692 -0.498081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071546 0.000000 3 C 1.383895 2.126157 0.000000 4 H 2.122565 2.431164 1.071766 0.000000 5 C 1.381807 2.120116 2.403940 3.360740 0.000000 6 H 2.137282 3.054839 2.709335 3.769499 1.073299 7 C 2.409414 3.366532 1.381140 2.118490 2.806316 8 H 2.715260 3.775149 2.132909 3.049300 2.613529 9 C 3.714228 4.557014 2.441479 2.646705 4.230291 10 N 4.809025 5.592321 3.484942 3.461818 5.369112 11 C 2.439979 2.645827 3.710063 4.552451 1.427817 12 N 3.484814 3.463425 4.806455 5.590051 2.567089 13 C 3.559472 4.125988 3.053161 3.340093 3.807916 14 C 2.909149 3.152636 3.381432 3.894896 2.774480 15 O 3.341521 3.581520 3.287541 3.494107 3.645657 16 O 3.353618 3.260903 4.138603 4.579819 3.186266 17 O 4.450277 4.983812 3.656529 3.680792 4.867938 18 C 3.150904 3.983454 2.853445 3.570452 2.923615 19 H 3.943899 4.875908 3.499916 4.241731 3.583997 20 C 2.770192 3.455187 3.112232 3.935722 2.155755 21 H 3.426452 4.096738 3.960217 4.871591 2.412830 6 7 8 9 10 6 H 0.000000 7 C 2.610227 0.000000 8 H 2.021795 1.069703 0.000000 9 C 3.979193 1.427139 2.100871 0.000000 10 N 5.092420 2.566503 3.148786 1.139471 0.000000 11 C 2.103452 4.231681 3.982682 5.652819 6.790417 12 N 3.150032 5.370329 5.094902 6.790134 7.926946 13 C 4.041740 2.783512 3.388268 3.115598 3.781571 14 C 3.430657 3.708843 4.017638 4.713036 5.657234 15 O 4.212490 3.548658 4.153064 4.184513 4.949642 16 O 4.020115 4.701690 4.977806 5.786611 6.755076 17 O 5.034805 3.268557 3.997830 3.063415 3.374983 18 C 2.854897 2.230202 2.364196 2.961821 3.844777 19 H 3.201511 2.490536 2.341518 2.916951 3.646962 20 C 2.359204 2.962054 2.924326 4.058401 5.059611 21 H 2.404936 3.724798 3.406228 4.857612 5.858792 11 12 13 14 15 11 C 0.000000 12 N 1.139362 0.000000 13 C 4.836576 5.785849 0.000000 14 C 3.177016 3.872690 2.298572 0.000000 15 O 4.360218 5.157204 1.395629 1.386787 0.000000 16 O 3.081614 3.461985 3.425761 1.188241 2.264065 17 O 5.974230 6.947382 1.187605 3.420833 2.267903 18 C 4.003789 4.993604 1.491285 2.324564 2.308987 19 H 4.684247 5.666011 2.228884 3.332573 3.289219 20 C 2.866736 3.742300 2.322582 1.498094 2.309939 21 H 2.726465 3.409982 3.299671 2.229187 3.264066 16 17 18 19 20 16 O 0.000000 17 O 4.484903 0.000000 18 C 3.485774 2.443195 0.000000 19 H 4.470927 2.830730 1.066473 0.000000 20 C 2.445050 3.484227 1.377806 2.183122 0.000000 21 H 2.842273 4.427159 2.180968 2.629702 1.069785 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.783058 -1.283866 -1.001551 2 1 0 -1.324935 -1.093603 -1.906195 3 6 0 0.599817 -1.326349 -1.033439 4 1 0 1.104274 -1.170453 -1.966124 5 6 0 -1.461509 -1.269987 0.202153 6 1 0 -1.060626 -1.775727 1.059760 7 6 0 1.342524 -1.357655 0.130586 8 1 0 0.959422 -1.839709 1.005298 9 6 0 2.767257 -1.285628 0.089665 10 7 0 3.905828 -1.246999 0.066023 11 6 0 -2.881398 -1.122979 0.233188 12 7 0 -4.015037 -1.016419 0.273876 13 6 0 1.229304 1.423551 0.134288 14 6 0 -1.059164 1.460857 -0.077750 15 8 0 0.145791 1.901289 -0.604325 16 8 0 -2.112887 1.759788 -0.538430 17 8 0 2.349921 1.743659 -0.094081 18 6 0 0.659781 0.500461 1.157752 19 1 0 1.221347 0.249793 2.029058 20 6 0 -0.713810 0.557835 1.066614 21 1 0 -1.396090 0.458304 1.884555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0962347 0.5121353 0.3957835 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 930.7323028916 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.542810687 A.U. after 16 cycles Convg = 0.7253D-08 -V/T = 2.0022 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 -0.000678480 -0.001645290 -0.001763945 2 1 -0.000213172 0.000388302 0.000314847 3 6 -0.001723876 0.000331366 0.000863086 4 1 0.000087737 0.000606130 0.000468459 5 6 -0.000085574 0.001502362 -0.000255803 6 1 0.000527493 -0.000932110 0.001420689 7 6 0.000971812 0.000175128 0.000844525 8 1 0.000464782 -0.000440869 -0.000726877 9 6 0.001339297 -0.000200176 -0.000474303 10 7 -0.000123407 0.000216638 0.000214477 11 6 -0.000171260 -0.000225117 -0.000396736 12 7 0.000094514 0.000027059 0.000040633 13 6 0.000632481 -0.001232858 0.000466503 14 6 -0.000587731 -0.001107121 0.000211579 15 8 -0.001221741 -0.003447204 -0.001499472 16 8 -0.000885215 0.002819068 -0.000647724 17 8 0.001017988 0.001168275 -0.000649305 18 6 -0.001962031 -0.000185603 0.002583727 19 1 -0.000351141 0.001129487 0.000496922 20 6 0.003469728 0.002880535 -0.001799715 21 1 -0.000602206 -0.001828001 0.000288434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469728 RMS 0.001211404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001580420 RMS 0.000529031 Search for a saddle point. Step number 24 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05632 -0.00223 0.00443 0.00761 0.00980 Eigenvalues --- 0.01454 0.01538 0.01639 0.01997 0.02268 Eigenvalues --- 0.02468 0.02512 0.02540 0.03364 0.03617 Eigenvalues --- 0.03653 0.04177 0.05171 0.05637 0.06428 Eigenvalues --- 0.08118 0.09046 0.09412 0.09898 0.10004 Eigenvalues --- 0.11184 0.11946 0.12462 0.12534 0.12938 Eigenvalues --- 0.14624 0.14915 0.15473 0.15779 0.17828 Eigenvalues --- 0.18680 0.21438 0.23138 0.24235 0.25903 Eigenvalues --- 0.28812 0.29725 0.31160 0.32189 0.33459 Eigenvalues --- 0.33881 0.34606 0.39724 0.40353 0.40717 Eigenvalues --- 0.47038 0.49515 0.55155 0.63236 0.70934 Eigenvalues --- 1.44174 1.44225 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.49152 -0.46116 -0.28874 -0.26402 0.18914 D5 D13 R15 D9 R10 1 -0.17949 0.16644 -0.15783 -0.15588 -0.14793 RFO step: Lambda0=1.132573314D-05 Lambda=-5.25906348D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09803256 RMS(Int)= 0.01042661 Iteration 2 RMS(Cart)= 0.01041819 RMS(Int)= 0.00158608 Iteration 3 RMS(Cart)= 0.00019293 RMS(Int)= 0.00157600 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00157600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02493 -0.00003 0.00000 0.00057 0.00057 2.02550 R2 2.61518 0.00016 0.00000 0.00338 0.00276 2.61794 R3 2.61124 0.00082 0.00000 0.00208 0.00193 2.61317 R4 2.02534 0.00007 0.00000 -0.00037 -0.00037 2.02497 R5 2.60998 -0.00104 0.00000 -0.01567 -0.01614 2.59384 R6 2.02824 -0.00140 0.00000 -0.02552 -0.02435 2.00389 R7 2.69818 -0.00010 0.00000 0.02665 0.02665 2.72484 R8 4.07379 -0.00005 0.00000 0.03942 0.04050 4.11428 R9 4.55959 -0.00031 0.00000 0.08498 0.08526 4.64484 R10 4.45825 0.00007 0.00000 0.01963 0.01842 4.47667 R11 2.02145 0.00076 0.00000 0.00546 0.00749 2.02894 R12 2.69690 -0.00123 0.00000 -0.01255 -0.01255 2.68436 R13 4.21447 -0.00081 0.00000 -0.05028 -0.05020 4.16427 R14 4.70643 0.00008 0.00000 -0.00052 -0.00081 4.70562 R15 4.46768 0.00021 0.00000 0.06483 0.06321 4.53090 R16 2.15329 0.00015 0.00000 0.00039 0.00039 2.15368 R17 2.15308 0.00010 0.00000 0.00084 0.00084 2.15392 R18 2.63736 -0.00158 0.00000 -0.03162 -0.03097 2.60639 R19 2.24425 -0.00104 0.00000 -0.00556 -0.00556 2.23869 R20 2.81812 -0.00156 0.00000 -0.03139 -0.03078 2.78734 R21 2.62065 -0.00018 0.00000 0.00790 0.00737 2.62802 R22 2.24545 -0.00130 0.00000 -0.01047 -0.01047 2.23498 R23 2.83099 -0.00104 0.00000 -0.02123 -0.02187 2.80912 R24 2.01534 0.00017 0.00000 0.00382 0.00504 2.02039 R25 2.60368 0.00063 0.00000 0.01211 0.01264 2.61632 R26 2.02160 -0.00096 0.00000 -0.02228 -0.02187 1.99973 A1 2.08440 -0.00052 0.00000 -0.02055 -0.02135 2.06305 A2 2.07756 -0.00017 0.00000 -0.00795 -0.00853 2.06903 A3 2.10715 0.00062 0.00000 0.01878 0.01831 2.12546 A4 2.07821 0.00022 0.00000 0.00385 0.00341 2.08162 A5 2.11604 -0.00050 0.00000 -0.02219 -0.02228 2.09376 A6 2.07558 0.00026 0.00000 0.01427 0.01421 2.08979 A7 2.10358 0.00016 0.00000 0.00115 0.00283 2.10641 A8 2.10393 0.00027 0.00000 -0.00189 -0.00293 2.10099 A9 1.75945 -0.00039 0.00000 0.01664 0.01686 1.77631 A10 2.21590 -0.00057 0.00000 0.00741 0.00510 2.22100 A11 1.98513 -0.00051 0.00000 -0.01220 -0.01306 1.97207 A12 1.33897 0.00018 0.00000 -0.03805 -0.03770 1.30126 A13 1.82234 0.00021 0.00000 0.01325 0.01415 1.83649 A14 1.50881 0.00038 0.00000 0.05043 0.05101 1.55982 A15 2.10226 0.00001 0.00000 -0.00518 -0.00355 2.09871 A16 2.10776 -0.00018 0.00000 0.00304 0.00085 2.10861 A17 1.77691 0.00017 0.00000 -0.02217 -0.02272 1.75419 A18 2.21636 0.00022 0.00000 -0.01401 -0.01904 2.19733 A19 1.98638 0.00013 0.00000 0.00932 0.00982 1.99620 A20 1.21334 0.00040 0.00000 0.09948 0.10016 1.31350 A21 1.85123 -0.00038 0.00000 -0.04514 -0.04428 1.80696 A22 1.60866 -0.00038 0.00000 -0.07874 -0.07815 1.53051 A23 2.13949 0.00038 0.00000 0.01181 0.01359 2.15309 A24 1.85314 -0.00010 0.00000 -0.00479 -0.00843 1.84471 A25 2.29051 -0.00028 0.00000 -0.00709 -0.00527 2.28525 A26 2.14529 0.00010 0.00000 -0.00349 -0.00072 2.14457 A27 1.85583 0.00010 0.00000 0.00042 -0.00552 1.85030 A28 2.28132 -0.00020 0.00000 0.00420 0.00695 2.28827 A29 1.94432 0.00027 0.00000 -0.00171 -0.00880 1.93552 A30 1.65361 -0.00062 0.00000 -0.07041 -0.06769 1.58592 A31 1.88539 0.00013 0.00000 0.02599 0.02352 1.90891 A32 2.11770 -0.00043 0.00000 -0.06688 -0.06850 2.04919 A33 1.32151 0.00036 0.00000 0.07171 0.07301 1.39452 A34 1.73484 -0.00017 0.00000 -0.02522 -0.02546 1.70938 A35 2.10029 -0.00004 0.00000 0.00029 0.00074 2.10103 A36 1.88553 0.00049 0.00000 0.01323 0.01158 1.89711 A37 2.20035 -0.00045 0.00000 -0.00791 -0.00659 2.19376 A38 1.69594 0.00024 0.00000 -0.07237 -0.07061 1.62532 A39 1.91452 -0.00013 0.00000 -0.02127 -0.02400 1.89052 A40 2.16533 -0.00011 0.00000 -0.07801 -0.07689 2.08844 A41 1.67655 0.00038 0.00000 0.02961 0.02808 1.70463 A42 1.38619 -0.00002 0.00000 -0.00824 -0.00681 1.37938 A43 1.88121 -0.00081 0.00000 -0.01707 -0.02137 1.85984 A44 2.08645 0.00053 0.00000 0.03975 0.04083 2.12728 A45 2.19121 0.00022 0.00000 0.00714 0.00872 2.19993 A46 3.15865 -0.00063 0.00000 -0.01967 -0.01967 3.13898 A47 3.15422 -0.00010 0.00000 -0.00445 -0.00445 3.14977 A48 3.13469 0.00001 0.00000 0.00110 0.00110 3.13579 A49 3.15293 -0.00001 0.00000 -0.00124 -0.00124 3.15170 D1 -0.00311 -0.00011 0.00000 0.00838 0.00868 0.00558 D2 2.96175 -0.00018 0.00000 -0.01680 -0.01782 2.94393 D3 -2.96353 0.00035 0.00000 0.07124 0.07250 -2.89104 D4 0.00132 0.00028 0.00000 0.04606 0.04599 0.04731 D5 2.76588 0.00000 0.00000 0.01599 0.01606 2.78195 D6 0.09634 0.00033 0.00000 0.05089 0.05069 0.14703 D7 -1.89351 0.00024 0.00000 0.02302 0.02181 -1.87170 D8 -1.83637 -0.00001 0.00000 -0.03217 -0.03170 -1.86807 D9 -0.55618 -0.00050 0.00000 -0.04792 -0.04926 -0.60543 D10 3.05747 -0.00016 0.00000 -0.01303 -0.01463 3.04283 D11 1.06761 -0.00026 0.00000 -0.04090 -0.04351 1.02410 D12 1.12476 -0.00050 0.00000 -0.09609 -0.09702 1.02774 D13 0.55683 0.00010 0.00000 -0.01009 -0.00862 0.54821 D14 -3.04712 0.00004 0.00000 0.01035 0.01213 -3.03499 D15 -1.00558 -0.00042 0.00000 -0.06305 -0.06047 -1.06605 D16 -0.94860 -0.00057 0.00000 -0.13444 -0.13245 -1.08105 D17 -2.76124 0.00002 0.00000 -0.03625 -0.03634 -2.79758 D18 -0.08200 -0.00004 0.00000 -0.01582 -0.01559 -0.09759 D19 1.95954 -0.00049 0.00000 -0.08922 -0.08819 1.87135 D20 2.01652 -0.00065 0.00000 -0.16060 -0.16017 1.85635 D21 0.94660 -0.00022 0.00000 0.05798 0.05704 1.00364 D22 -1.00537 0.00060 0.00000 0.11421 0.11378 -0.89160 D23 -1.24697 -0.00042 0.00000 0.04697 0.04617 -1.20080 D24 3.08424 0.00040 0.00000 0.10321 0.10291 -3.09603 D25 -1.14378 0.00027 0.00000 0.13061 0.13290 -1.01088 D26 0.78850 0.00059 0.00000 0.12360 0.12381 0.91231 D27 1.07561 -0.00003 0.00000 0.10087 0.10366 1.17927 D28 3.00789 0.00029 0.00000 0.09386 0.09457 3.10246 D29 -3.06140 0.00087 0.00000 0.15290 0.15163 -2.90977 D30 0.08871 0.00078 0.00000 0.16058 0.15934 0.24805 D31 1.84165 -0.00024 0.00000 -0.04039 -0.04198 1.79967 D32 1.89101 -0.00034 0.00000 -0.10861 -0.10795 1.78306 D33 -2.79972 -0.00015 0.00000 -0.05417 -0.05452 -2.85424 D34 -0.09052 -0.00025 0.00000 -0.04437 -0.04389 -0.13441 D35 -1.29041 -0.00035 0.00000 -0.03192 -0.03358 -1.32398 D36 -1.24104 -0.00045 0.00000 -0.10013 -0.09955 -1.34059 D37 0.35141 -0.00025 0.00000 -0.04569 -0.04612 0.30530 D38 3.06062 -0.00035 0.00000 -0.03589 -0.03549 3.02513 D39 3.12531 -0.00099 0.00000 -0.23533 -0.23640 2.88891 D40 -0.05388 -0.00098 0.00000 -0.20698 -0.20769 -0.26157 D41 -1.98509 0.00108 0.00000 0.23076 0.22884 -1.75625 D42 -1.93512 0.00104 0.00000 0.19472 0.19490 -1.74022 D43 -0.00599 0.00080 0.00000 0.17373 0.17238 0.16638 D44 2.64837 0.00074 0.00000 0.22745 0.22726 2.87563 D45 1.11487 0.00110 0.00000 0.26193 0.26058 1.37545 D46 1.16484 0.00106 0.00000 0.22588 0.22664 1.39148 D47 3.09397 0.00083 0.00000 0.20489 0.20411 -2.98510 D48 -0.53485 0.00076 0.00000 0.25862 0.25900 -0.27586 D49 0.11675 -0.00004 0.00000 -0.11407 -0.11408 0.00267 D50 0.53578 -0.00014 0.00000 -0.09395 -0.09661 0.43917 D51 -1.71090 0.00011 0.00000 -0.01445 -0.01625 -1.72715 D52 1.95497 0.00010 0.00000 -0.08317 -0.08490 1.87008 D53 -0.33837 -0.00013 0.00000 -0.09344 -0.09058 -0.42895 D54 0.08066 -0.00024 0.00000 -0.07332 -0.07311 0.00755 D55 -2.16602 0.00002 0.00000 0.00618 0.00725 -2.15877 D56 1.49985 0.00001 0.00000 -0.06253 -0.06140 1.43846 D57 1.88626 -0.00049 0.00000 -0.17763 -0.17647 1.70979 D58 2.30529 -0.00059 0.00000 -0.15752 -0.15899 2.14630 D59 0.05861 -0.00034 0.00000 -0.07802 -0.07863 -0.02002 D60 -2.55870 -0.00035 0.00000 -0.14673 -0.14728 -2.70598 D61 -1.71923 -0.00045 0.00000 -0.16404 -0.16243 -1.88166 D62 -1.30019 -0.00055 0.00000 -0.14392 -0.14496 -1.44515 D63 2.73631 -0.00030 0.00000 -0.06442 -0.06460 2.67171 D64 0.11900 -0.00031 0.00000 -0.13314 -0.13325 -0.01425 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.518142 0.001800 NO RMS Displacement 0.100535 0.001200 NO Predicted change in Energy=-5.193817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688574 -1.178564 0.661631 2 1 0 1.212536 -1.584939 1.503760 3 6 0 -0.696298 -1.166090 0.695960 4 1 0 -1.202524 -1.554288 1.556947 5 6 0 1.400721 -0.441997 -0.267098 6 1 0 1.025162 -0.300440 -1.248623 7 6 0 -1.398925 -0.452592 -0.242797 8 1 0 -1.006622 -0.331005 -1.234802 9 6 0 -2.810282 -0.320911 -0.150313 10 7 0 -3.942096 -0.208366 -0.078228 11 6 0 2.839768 -0.380186 -0.200334 12 7 0 3.977780 -0.328993 -0.162091 13 6 0 -1.125431 1.493908 1.564489 14 6 0 1.155774 1.518736 1.576320 15 8 0 0.006968 1.265325 2.317965 16 8 0 2.225016 1.634534 2.068352 17 8 0 -2.212666 1.569474 2.028857 18 6 0 -0.663167 1.583826 0.166687 19 1 0 -1.292336 2.011662 -0.584424 20 6 0 0.721289 1.582693 0.156152 21 1 0 1.338590 1.992602 -0.599313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071847 0.000000 3 C 1.385354 2.114621 0.000000 4 H 2.125797 2.415841 1.071569 0.000000 5 C 1.382831 2.116050 2.418528 3.367672 0.000000 6 H 2.129194 3.043133 2.737550 3.795516 1.060413 7 C 2.388028 3.339521 1.372599 2.119288 2.799771 8 H 2.681139 3.741221 2.126385 3.054286 2.596934 9 C 3.692807 4.529547 2.428875 2.649687 4.214362 10 N 4.788714 5.564879 3.471572 3.462738 5.351256 11 C 2.451128 2.646365 3.731588 4.561434 1.441921 12 N 3.495592 3.463962 4.825348 5.593925 2.581672 13 C 3.353785 3.866404 2.830916 3.049180 3.672040 14 C 2.886236 3.105041 3.378386 3.873683 2.702344 15 O 3.029954 3.200051 3.006203 3.161049 3.397064 16 O 3.500434 3.421825 4.273292 4.709368 3.231991 17 O 4.223531 4.685943 3.399896 3.316771 4.730115 18 C 3.114960 3.917537 2.800583 3.474404 2.924339 19 H 3.956540 4.854939 3.477464 4.160473 3.657006 20 C 2.807334 3.477249 3.139546 3.937503 2.177185 21 H 3.474017 4.151819 3.974397 4.866944 2.457946 6 7 8 9 10 6 H 0.000000 7 C 2.628885 0.000000 8 H 2.032060 1.073667 0.000000 9 C 3.989653 1.420501 2.104616 0.000000 10 N 5.104111 2.560166 3.157485 1.139678 0.000000 11 C 2.097157 4.239524 3.983373 5.650583 6.785139 12 N 3.146319 5.378731 5.098527 6.788077 7.921238 13 C 3.969677 2.670195 3.343719 3.012115 3.678295 14 C 3.362554 3.704296 3.999989 4.700550 5.631047 15 O 4.026026 3.388993 4.024648 4.067608 4.848568 16 O 4.023195 4.778122 5.021718 5.839561 6.785083 17 O 4.972120 3.148227 3.964572 2.946096 3.254450 18 C 2.898968 2.203637 2.397647 2.887666 3.744771 19 H 3.340325 2.490105 2.448002 2.816649 3.493707 20 C 2.368950 2.965949 2.929620 4.023634 5.000999 21 H 2.403723 3.687827 3.361996 4.771486 5.744687 11 12 13 14 15 11 C 0.000000 12 N 1.139804 0.000000 13 C 4.727540 5.687425 0.000000 14 C 3.098103 3.794719 2.281371 0.000000 15 O 4.132105 4.945693 1.379240 1.390687 0.000000 16 O 3.095796 3.449999 3.391039 1.182701 2.262379 17 O 5.856412 6.835646 1.184664 3.399081 2.258952 18 C 4.032692 5.030443 1.474999 2.302140 2.275636 19 H 4.789859 5.781968 2.216699 3.302278 3.266354 20 C 2.909971 3.789532 2.324149 1.486522 2.298785 21 H 2.835991 3.542074 3.316946 2.234133 3.288260 16 17 18 19 20 16 O 0.000000 17 O 4.438335 0.000000 18 C 3.458395 2.422567 0.000000 19 H 4.421675 2.805669 1.069142 0.000000 20 C 2.433185 3.480703 1.384497 2.187956 0.000000 21 H 2.833795 4.438212 2.181945 2.631036 1.058212 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.693390 -1.251515 -1.014905 2 1 0 -1.212176 -1.011826 -1.921694 3 6 0 0.691827 -1.239594 -1.030337 4 1 0 1.203499 -0.988542 -1.937765 5 6 0 -1.408339 -1.277012 0.168488 6 1 0 -1.041979 -1.806864 1.010814 7 6 0 1.391176 -1.309359 0.148676 8 1 0 0.989448 -1.850283 0.984605 9 6 0 2.804643 -1.169210 0.165694 10 7 0 3.938194 -1.052851 0.185409 11 6 0 -2.845928 -1.166214 0.154424 12 7 0 -3.982920 -1.086207 0.155919 13 6 0 1.155787 1.347397 0.021472 14 6 0 -1.124817 1.406523 0.023874 15 8 0 0.029385 1.674514 -0.704143 16 8 0 -2.187561 1.827448 -0.279735 17 8 0 2.248613 1.688994 -0.282618 18 6 0 0.679452 0.521683 1.147050 19 1 0 1.304616 0.355570 1.998309 20 6 0 -0.704985 0.533764 1.151606 21 1 0 -1.326380 0.368911 1.992143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1644985 0.5131159 0.4058411 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 939.9073262669 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.542094210 A.U. after 17 cycles Convg = 0.6942D-08 -V/T = 2.0019 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 0.003693139 0.001426037 0.006111818 2 1 0.000786152 -0.001058774 -0.000647243 3 6 0.006045099 -0.002280162 -0.000818538 4 1 0.000029443 -0.000824496 -0.000705051 5 6 0.010902458 -0.006114142 0.005077595 6 1 -0.004430961 0.002033991 -0.007465000 7 6 -0.000960897 0.002284496 -0.006882620 8 1 -0.000912902 0.000292340 0.001825644 9 6 -0.005768670 0.000225671 -0.000572078 10 7 0.000757317 -0.000989164 -0.001124696 11 6 -0.009116717 0.000010781 0.000909632 12 7 -0.001061822 -0.000144051 -0.000209766 13 6 0.000289306 0.002752605 -0.001832441 14 6 -0.000486668 -0.000032778 -0.002576196 15 8 0.005484543 0.001079382 0.007974816 16 8 0.008847451 0.000099359 0.004338269 17 8 -0.007377185 0.001133568 0.005031362 18 6 0.001815995 0.002872935 -0.012519029 19 1 0.000666316 -0.001565956 0.000622852 20 6 -0.013854433 -0.004885990 0.006987329 21 1 0.004653037 0.003684347 -0.003526659 ------------------------------------------------------------------- Cartesian Forces: Max 0.013854433 RMS 0.004567663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010131584 RMS 0.002620987 Search for a saddle point. Step number 25 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 19 20 21 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05681 0.00286 0.00597 0.00882 0.01009 Eigenvalues --- 0.01452 0.01526 0.01653 0.02011 0.02278 Eigenvalues --- 0.02472 0.02510 0.02526 0.03457 0.03656 Eigenvalues --- 0.03757 0.04197 0.05204 0.05747 0.06507 Eigenvalues --- 0.08036 0.09095 0.09480 0.09871 0.10271 Eigenvalues --- 0.11199 0.11938 0.12477 0.12556 0.12932 Eigenvalues --- 0.14878 0.15217 0.15416 0.15775 0.17970 Eigenvalues --- 0.18651 0.21467 0.23325 0.24293 0.26417 Eigenvalues --- 0.28867 0.29783 0.31919 0.32153 0.33682 Eigenvalues --- 0.34000 0.34631 0.39712 0.40374 0.40709 Eigenvalues --- 0.47024 0.49949 0.55107 0.63247 0.71896 Eigenvalues --- 1.44175 1.44232 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.48809 -0.45415 -0.28810 -0.26574 0.19325 D5 D13 R15 D9 R10 1 -0.18579 0.16314 -0.16272 -0.15519 -0.14792 RFO step: Lambda0=1.431043746D-04 Lambda=-4.26442860D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03658526 RMS(Int)= 0.00070262 Iteration 2 RMS(Cart)= 0.00077264 RMS(Int)= 0.00017669 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00017669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02550 0.00028 0.00000 -0.00034 -0.00034 2.02516 R2 2.61794 -0.00001 0.00000 -0.00373 -0.00389 2.61404 R3 2.61317 -0.00245 0.00000 0.00020 0.00020 2.61337 R4 2.02497 -0.00028 0.00000 0.00012 0.00012 2.02509 R5 2.59384 0.00747 0.00000 0.01818 0.01802 2.61186 R6 2.00389 0.00748 0.00000 0.02222 0.02243 2.02632 R7 2.72484 -0.01013 0.00000 -0.02978 -0.02978 2.69506 R8 4.11428 0.00152 0.00000 -0.00702 -0.00689 4.10739 R9 4.64484 0.00230 0.00000 -0.01960 -0.01948 4.62537 R10 4.47667 0.00085 0.00000 -0.00667 -0.00678 4.46989 R11 2.02894 -0.00339 0.00000 -0.00451 -0.00455 2.02439 R12 2.68436 0.00480 0.00000 0.01402 0.01402 2.69838 R13 4.16427 0.00295 0.00000 -0.00353 -0.00352 4.16075 R14 4.70562 -0.00008 0.00000 -0.02117 -0.02121 4.68441 R15 4.53090 0.00025 0.00000 -0.02053 -0.02062 4.51027 R16 2.15368 -0.00092 0.00000 -0.00038 -0.00038 2.15330 R17 2.15392 -0.00107 0.00000 -0.00073 -0.00073 2.15319 R18 2.60639 0.00945 0.00000 0.02643 0.02640 2.63278 R19 2.23869 0.00881 0.00000 0.00519 0.00519 2.24388 R20 2.78734 0.00902 0.00000 0.03036 0.03029 2.81764 R21 2.62802 0.00161 0.00000 0.00041 0.00037 2.62839 R22 2.23498 0.00981 0.00000 0.00935 0.00935 2.24433 R23 2.80912 0.00504 0.00000 0.00845 0.00854 2.81766 R24 2.02039 -0.00115 0.00000 -0.00347 -0.00343 2.01696 R25 2.61632 -0.00170 0.00000 -0.00539 -0.00519 2.61113 R26 1.99973 0.00468 0.00000 0.01867 0.01865 2.01838 A1 2.06305 0.00295 0.00000 0.02071 0.02048 2.08353 A2 2.06903 0.00178 0.00000 0.01220 0.01186 2.08089 A3 2.12546 -0.00447 0.00000 -0.02378 -0.02397 2.10149 A4 2.08162 -0.00115 0.00000 0.00135 0.00132 2.08294 A5 2.09376 0.00250 0.00000 0.00966 0.00954 2.10330 A6 2.08979 -0.00123 0.00000 -0.00871 -0.00864 2.08115 A7 2.10641 -0.00156 0.00000 -0.01188 -0.01175 2.09465 A8 2.10099 -0.00100 0.00000 0.00547 0.00536 2.10635 A9 1.77631 0.00246 0.00000 -0.00103 -0.00104 1.77526 A10 2.22100 0.00334 0.00000 0.00560 0.00547 2.22647 A11 1.97207 0.00254 0.00000 0.01244 0.01241 1.98448 A12 1.30126 -0.00083 0.00000 0.00474 0.00488 1.30614 A13 1.83649 -0.00068 0.00000 -0.00771 -0.00766 1.82883 A14 1.55982 -0.00165 0.00000 -0.01848 -0.01844 1.54138 A15 2.09871 -0.00021 0.00000 -0.00069 -0.00069 2.09802 A16 2.10861 0.00108 0.00000 0.00002 -0.00034 2.10827 A17 1.75419 -0.00037 0.00000 0.00897 0.00889 1.76308 A18 2.19733 -0.00061 0.00000 0.01057 0.01048 2.20781 A19 1.99620 -0.00138 0.00000 -0.00960 -0.00956 1.98665 A20 1.31350 -0.00024 0.00000 -0.01014 -0.01012 1.30338 A21 1.80696 0.00191 0.00000 0.02200 0.02209 1.82904 A22 1.53051 0.00130 0.00000 0.01766 0.01765 1.54816 A23 2.15309 -0.00197 0.00000 -0.00869 -0.00854 2.14455 A24 1.84471 0.00028 0.00000 0.00520 0.00489 1.84959 A25 2.28525 0.00170 0.00000 0.00356 0.00372 2.28897 A26 2.14457 -0.00015 0.00000 0.00245 0.00251 2.14707 A27 1.85030 -0.00050 0.00000 -0.00012 -0.00024 1.85006 A28 2.28827 0.00066 0.00000 -0.00229 -0.00224 2.28604 A29 1.93552 -0.00125 0.00000 0.00144 0.00097 1.93649 A30 1.58592 0.00403 0.00000 0.05254 0.05252 1.63844 A31 1.90891 -0.00167 0.00000 -0.01753 -0.01738 1.89153 A32 2.04919 0.00314 0.00000 0.05352 0.05348 2.10267 A33 1.39452 -0.00056 0.00000 -0.01066 -0.01061 1.38391 A34 1.70938 -0.00074 0.00000 -0.01513 -0.01497 1.69441 A35 2.10103 0.00026 0.00000 -0.00192 -0.00210 2.09892 A36 1.89711 -0.00291 0.00000 -0.01557 -0.01542 1.88168 A37 2.19376 0.00230 0.00000 0.00806 0.00791 2.20166 A38 1.62532 -0.00086 0.00000 0.02114 0.02097 1.64630 A39 1.89052 0.00125 0.00000 0.01283 0.01250 1.90301 A40 2.08844 0.00087 0.00000 0.02728 0.02718 2.11562 A41 1.70463 -0.00141 0.00000 -0.00459 -0.00502 1.69961 A42 1.37938 -0.00013 0.00000 -0.00172 -0.00136 1.37802 A43 1.85984 0.00462 0.00000 0.02211 0.02168 1.88152 A44 2.12728 -0.00363 0.00000 -0.03244 -0.03221 2.09507 A45 2.19993 -0.00102 0.00000 0.00004 0.00001 2.19994 A46 3.13898 0.00302 0.00000 0.01457 0.01457 3.15355 A47 3.14977 0.00042 0.00000 0.00326 0.00326 3.15302 A48 3.13579 -0.00005 0.00000 -0.00223 -0.00223 3.13355 A49 3.15170 0.00009 0.00000 -0.00126 -0.00126 3.15044 D1 0.00558 0.00002 0.00000 -0.00174 -0.00151 0.00407 D2 2.94393 0.00051 0.00000 0.01007 0.01032 2.95425 D3 -2.89104 -0.00149 0.00000 -0.04658 -0.04634 -2.93738 D4 0.04731 -0.00100 0.00000 -0.03477 -0.03451 0.01280 D5 2.78195 0.00019 0.00000 -0.01312 -0.01300 2.76895 D6 0.14703 -0.00048 0.00000 -0.03034 -0.03031 0.11671 D7 -1.87170 -0.00094 0.00000 -0.02259 -0.02255 -1.89425 D8 -1.86807 -0.00008 0.00000 -0.01233 -0.01209 -1.88016 D9 -0.60543 0.00186 0.00000 0.03300 0.03294 -0.57249 D10 3.04283 0.00119 0.00000 0.01578 0.01563 3.05846 D11 1.02410 0.00072 0.00000 0.02352 0.02339 1.04749 D12 1.02774 0.00159 0.00000 0.03378 0.03385 1.06159 D13 0.54821 -0.00039 0.00000 0.00893 0.00907 0.55728 D14 -3.03499 -0.00207 0.00000 -0.02038 -0.02024 -3.05523 D15 -1.06605 0.00053 0.00000 0.01362 0.01387 -1.05218 D16 -1.08105 0.00049 0.00000 0.01687 0.01710 -1.06395 D17 -2.79758 0.00012 0.00000 0.02199 0.02205 -2.77553 D18 -0.09759 -0.00156 0.00000 -0.00733 -0.00726 -0.10485 D19 1.87135 0.00104 0.00000 0.02667 0.02685 1.89820 D20 1.85635 0.00099 0.00000 0.02993 0.03008 1.88643 D21 1.00364 0.00221 0.00000 0.01313 0.01303 1.01666 D22 -0.89160 -0.00261 0.00000 -0.02040 -0.02060 -0.91219 D23 -1.20080 0.00245 0.00000 0.01097 0.01096 -1.18985 D24 -3.09603 -0.00238 0.00000 -0.02255 -0.02267 -3.11870 D25 -1.01088 0.00056 0.00000 -0.00569 -0.00549 -1.01637 D26 0.91231 -0.00127 0.00000 -0.00493 -0.00502 0.90729 D27 1.17927 0.00236 0.00000 0.00696 0.00733 1.18660 D28 3.10246 0.00053 0.00000 0.00772 0.00780 3.11026 D29 -2.90977 -0.00036 0.00000 -0.03592 -0.03609 -2.94586 D30 0.24805 -0.00068 0.00000 -0.04032 -0.04045 0.20760 D31 1.79967 -0.00043 0.00000 0.01650 0.01646 1.81613 D32 1.78306 -0.00088 0.00000 0.01795 0.01780 1.80086 D33 -2.85424 0.00052 0.00000 0.03668 0.03656 -2.81768 D34 -0.13441 0.00030 0.00000 0.01811 0.01826 -0.11615 D35 -1.32398 -0.00073 0.00000 0.01179 0.01176 -1.31223 D36 -1.34059 -0.00118 0.00000 0.01324 0.01309 -1.32750 D37 0.30530 0.00021 0.00000 0.03197 0.03185 0.33715 D38 3.02513 -0.00001 0.00000 0.01340 0.01355 3.03868 D39 2.88891 0.00027 0.00000 0.04452 0.04406 2.93297 D40 -0.26157 0.00119 0.00000 0.04808 0.04774 -0.21383 D41 -1.75625 -0.00216 0.00000 -0.05723 -0.05769 -1.81394 D42 -1.74022 -0.00229 0.00000 -0.05671 -0.05716 -1.79738 D43 0.16638 -0.00036 0.00000 -0.03286 -0.03287 0.13351 D44 2.87563 -0.00041 0.00000 -0.05245 -0.05240 2.82323 D45 1.37545 -0.00114 0.00000 -0.05323 -0.05357 1.32188 D46 1.39148 -0.00127 0.00000 -0.05271 -0.05305 1.33843 D47 -2.98510 0.00066 0.00000 -0.02885 -0.02875 -3.01386 D48 -0.27586 0.00061 0.00000 -0.04844 -0.04828 -0.32414 D49 0.00267 -0.00117 0.00000 0.00011 0.00023 0.00290 D50 0.43917 -0.00042 0.00000 -0.00027 -0.00047 0.43870 D51 -1.72715 -0.00243 0.00000 -0.03639 -0.03660 -1.76375 D52 1.87008 -0.00162 0.00000 -0.00569 -0.00575 1.86433 D53 -0.42895 -0.00048 0.00000 -0.00034 -0.00028 -0.42923 D54 0.00755 0.00026 0.00000 -0.00073 -0.00098 0.00657 D55 -2.15877 -0.00174 0.00000 -0.03685 -0.03711 -2.19588 D56 1.43846 -0.00094 0.00000 -0.00615 -0.00626 1.43220 D57 1.70979 0.00156 0.00000 0.04637 0.04646 1.75625 D58 2.14630 0.00231 0.00000 0.04599 0.04576 2.19206 D59 -0.02002 0.00030 0.00000 0.00987 0.00963 -0.01039 D60 -2.70598 0.00111 0.00000 0.04057 0.04048 -2.66550 D61 -1.88166 0.00060 0.00000 0.02305 0.02320 -1.85846 D62 -1.44515 0.00134 0.00000 0.02266 0.02251 -1.42265 D63 2.67171 -0.00066 0.00000 -0.01346 -0.01362 2.65809 D64 -0.01425 0.00014 0.00000 0.01725 0.01723 0.00298 Item Value Threshold Converged? Maximum Force 0.010132 0.000450 NO RMS Force 0.002621 0.000300 NO Maximum Displacement 0.183934 0.001800 NO RMS Displacement 0.036646 0.001200 NO Predicted change in Energy=-2.207849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693793 -1.192493 0.677011 2 1 0 1.221622 -1.620274 1.505789 3 6 0 -0.689456 -1.184530 0.684618 4 1 0 -1.212436 -1.602999 1.521141 5 6 0 1.392862 -0.453681 -0.259988 6 1 0 0.986653 -0.310753 -1.242003 7 6 0 -1.392111 -0.450857 -0.252561 8 1 0 -0.993425 -0.311158 -1.237006 9 6 0 -2.815202 -0.353285 -0.187343 10 7 0 -3.951603 -0.277680 -0.151500 11 6 0 2.816112 -0.376537 -0.211489 12 7 0 3.953703 -0.316075 -0.189112 13 6 0 -1.120780 1.553431 1.597839 14 6 0 1.172943 1.536783 1.590976 15 8 0 0.028464 1.362658 2.361956 16 8 0 2.260631 1.628906 2.058899 17 8 0 -2.203859 1.647952 2.075273 18 6 0 -0.668700 1.583765 0.177320 19 1 0 -1.294947 2.004708 -0.577536 20 6 0 0.712912 1.564856 0.172951 21 1 0 1.344655 1.971650 -0.586140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071668 0.000000 3 C 1.383293 2.125186 0.000000 4 H 2.124801 2.434168 1.071633 0.000000 5 C 1.382934 2.123259 2.400514 3.358709 0.000000 6 H 2.132100 3.052936 2.699018 3.760434 1.072282 7 C 2.401067 3.360198 1.382137 2.122671 2.784984 8 H 2.699430 3.760737 2.132560 3.053555 2.582488 9 C 3.710043 4.557182 2.443374 2.655100 4.209888 10 N 4.806560 5.595661 3.487559 3.472352 5.348462 11 C 2.441199 2.652983 3.707407 4.553616 1.426164 12 N 3.485010 3.469567 4.803805 5.591971 2.565515 13 C 3.417704 3.945596 2.918295 3.158692 3.714622 14 C 2.917853 3.158581 3.419877 3.943747 2.726973 15 O 3.132172 3.324836 3.133216 3.322939 3.469188 16 O 3.510683 3.455813 4.301987 4.774578 3.235341 17 O 4.291812 4.768599 3.500041 3.443640 4.775637 18 C 3.132681 3.950191 2.814469 3.500995 2.931290 19 H 3.968762 4.879945 3.482943 4.174542 3.656341 20 C 2.803109 3.490028 3.128508 3.944602 2.173537 21 H 3.468570 4.158512 3.964076 4.874163 2.447638 6 7 8 9 10 6 H 0.000000 7 C 2.580144 0.000000 8 H 1.980085 1.071261 0.000000 9 C 3.945658 1.427922 2.102960 0.000000 10 N 5.057338 2.567333 3.151231 1.139477 0.000000 11 C 2.100763 4.209079 3.945698 5.631413 6.768702 12 N 3.148332 5.347890 5.056895 6.769007 7.905489 13 C 3.997645 2.741308 3.395476 3.113439 3.798251 14 C 3.387309 3.732136 4.013168 4.758158 5.708718 15 O 4.087415 3.484619 4.098591 4.186863 4.984888 16 O 4.035004 4.796956 5.021526 5.893960 6.863876 17 O 5.002021 3.237706 4.034161 3.081901 3.423621 18 C 2.888576 2.201773 2.386733 2.914208 3.788212 19 H 3.317918 2.478881 2.426737 2.832589 3.528261 20 C 2.365363 2.945384 2.901551 4.031956 5.025725 21 H 2.401601 3.670110 3.331885 4.782130 5.770506 11 12 13 14 15 11 C 0.000000 12 N 1.139417 0.000000 13 C 4.743160 5.695492 0.000000 14 C 3.099948 3.786083 2.293794 0.000000 15 O 4.173536 4.973289 1.393209 1.390885 0.000000 16 O 3.079776 3.420964 3.413535 1.187647 2.268326 17 O 5.876048 6.848388 1.187408 3.413165 2.268666 18 C 4.017197 5.011015 1.491030 2.322128 2.303814 19 H 4.764989 5.751977 2.228506 3.318415 3.286983 20 C 2.887949 3.764534 2.322254 1.491043 2.302411 21 H 2.796342 3.492627 3.320097 2.226753 3.285498 16 17 18 19 20 16 O 0.000000 17 O 4.464562 0.000000 18 C 3.481862 2.441937 0.000000 19 H 4.442314 2.826799 1.067327 0.000000 20 C 2.440560 3.483287 1.381749 2.188196 0.000000 21 H 2.820056 4.447454 2.187904 2.639823 1.068082 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.685450 -1.264483 -1.040228 2 1 0 -1.211962 -1.053941 -1.949584 3 6 0 0.697833 -1.259251 -1.040218 4 1 0 1.222172 -1.040973 -1.948964 5 6 0 -1.385266 -1.302250 0.151971 6 1 0 -0.981659 -1.828750 0.994400 7 6 0 1.399713 -1.306895 0.149487 8 1 0 0.998416 -1.834079 0.991293 9 6 0 2.823271 -1.196204 0.163367 10 7 0 3.959988 -1.120058 0.185360 11 6 0 -2.808134 -1.206099 0.164039 12 7 0 -3.945474 -1.140743 0.185426 13 6 0 1.139792 1.419452 0.030142 14 6 0 -1.153980 1.411858 0.023511 15 8 0 -0.007649 1.771839 -0.677132 16 8 0 -2.239963 1.788819 -0.274898 17 8 0 2.224594 1.795343 -0.272921 18 6 0 0.683452 0.527452 1.134343 19 1 0 1.308587 0.359001 1.982881 20 6 0 -0.698216 0.515945 1.124796 21 1 0 -1.331112 0.339192 1.966817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1177542 0.5142508 0.4001593 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 934.3206224144 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.544115152 A.U. after 15 cycles Convg = 0.7526D-08 -V/T = 2.0021 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 -0.000096038 0.000950381 0.000409481 2 1 -0.000046682 -0.000088643 -0.000132877 3 6 -0.000293686 0.000034244 -0.000471273 4 1 -0.000035269 -0.000208071 -0.000208294 5 6 -0.000439411 -0.000733837 -0.001152526 6 1 0.000677412 0.000079596 0.000809176 7 6 -0.001079513 0.001014033 0.000665879 8 1 -0.000381553 0.000363330 0.000312358 9 6 0.001212180 -0.000278180 -0.000109355 10 7 -0.000038606 0.000073724 0.000004060 11 6 0.000634685 -0.000105484 -0.000045692 12 7 0.000090657 0.000022329 -0.000009381 13 6 0.000689977 -0.000241941 -0.000201211 14 6 0.000065590 0.000824652 0.000028317 15 8 -0.000495001 0.000802341 -0.000241045 16 8 -0.000260690 -0.000703788 -0.000015951 17 8 -0.000001578 -0.000015404 -0.000016140 18 6 -0.000530205 -0.001755366 0.000402422 19 1 0.000125484 -0.000303806 -0.000054588 20 6 0.000896925 -0.000062369 -0.000440816 21 1 -0.000694677 0.000332258 0.000467458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755366 RMS 0.000533163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001188403 RMS 0.000237755 Search for a saddle point. Step number 26 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 18 19 20 21 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05619 0.00138 0.00787 0.00972 0.01124 Eigenvalues --- 0.01481 0.01547 0.01680 0.02011 0.02287 Eigenvalues --- 0.02463 0.02481 0.02590 0.03458 0.03658 Eigenvalues --- 0.03741 0.04229 0.05173 0.05747 0.06690 Eigenvalues --- 0.08097 0.09147 0.09533 0.09878 0.10309 Eigenvalues --- 0.11257 0.11943 0.12494 0.12557 0.12953 Eigenvalues --- 0.14991 0.15449 0.15530 0.15975 0.17954 Eigenvalues --- 0.18702 0.21492 0.23614 0.24351 0.26744 Eigenvalues --- 0.28956 0.29857 0.32242 0.32548 0.33964 Eigenvalues --- 0.34255 0.34616 0.39766 0.40381 0.40722 Eigenvalues --- 0.47120 0.50047 0.55244 0.63256 0.72596 Eigenvalues --- 1.44175 1.44237 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.48062 -0.46038 -0.27637 -0.26793 0.19683 D5 D13 D9 R15 A20 1 -0.19270 0.16035 -0.15914 -0.14185 0.13819 RFO step: Lambda0=1.478535004D-06 Lambda=-2.10580425D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01857606 RMS(Int)= 0.00019216 Iteration 2 RMS(Cart)= 0.00022418 RMS(Int)= 0.00005684 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02516 -0.00009 0.00000 -0.00026 -0.00026 2.02490 R2 2.61404 0.00030 0.00000 0.00150 0.00154 2.61558 R3 2.61337 0.00007 0.00000 -0.00302 -0.00301 2.61036 R4 2.02509 -0.00006 0.00000 -0.00011 -0.00011 2.02498 R5 2.61186 -0.00050 0.00000 -0.00215 -0.00212 2.60974 R6 2.02632 -0.00093 0.00000 -0.00462 -0.00468 2.02164 R7 2.69506 0.00072 0.00000 0.00321 0.00321 2.69827 R8 4.10739 0.00025 0.00000 0.02218 0.02216 4.12955 R9 4.62537 0.00008 0.00000 0.01801 0.01801 4.64337 R10 4.46989 -0.00002 0.00000 0.01312 0.01318 4.48307 R11 2.02439 -0.00023 0.00000 -0.00177 -0.00172 2.02267 R12 2.69838 -0.00119 0.00000 -0.00567 -0.00567 2.69271 R13 4.16075 -0.00040 0.00000 -0.00945 -0.00954 4.15121 R14 4.68441 -0.00047 0.00000 -0.01680 -0.01678 4.66763 R15 4.51027 -0.00041 0.00000 -0.02540 -0.02542 4.48485 R16 2.15330 0.00004 0.00000 0.00001 0.00001 2.15331 R17 2.15319 0.00009 0.00000 0.00014 0.00014 2.15333 R18 2.63278 -0.00066 0.00000 -0.00413 -0.00410 2.62868 R19 2.24388 -0.00001 0.00000 0.00076 0.00076 2.24464 R20 2.81764 -0.00049 0.00000 -0.00256 -0.00252 2.81512 R21 2.62839 -0.00007 0.00000 -0.00063 -0.00065 2.62774 R22 2.24433 -0.00030 0.00000 -0.00011 -0.00011 2.24422 R23 2.81766 -0.00003 0.00000 0.00156 0.00151 2.81917 R24 2.01696 0.00007 0.00000 -0.00081 -0.00076 2.01620 R25 2.61113 0.00057 0.00000 -0.00010 -0.00015 2.61098 R26 2.01838 -0.00053 0.00000 -0.00247 -0.00246 2.01592 A1 2.08353 -0.00019 0.00000 -0.00218 -0.00218 2.08135 A2 2.08089 -0.00011 0.00000 -0.00113 -0.00112 2.07977 A3 2.10149 0.00033 0.00000 0.00556 0.00547 2.10696 A4 2.08294 -0.00002 0.00000 -0.00200 -0.00198 2.08097 A5 2.10330 0.00011 0.00000 0.00351 0.00345 2.10675 A6 2.08115 -0.00010 0.00000 -0.00121 -0.00118 2.07997 A7 2.09465 0.00022 0.00000 0.00733 0.00731 2.10196 A8 2.10635 0.00013 0.00000 0.00069 0.00067 2.10702 A9 1.77526 -0.00036 0.00000 -0.01285 -0.01282 1.76244 A10 2.22647 -0.00049 0.00000 -0.01549 -0.01549 2.21098 A11 1.98448 -0.00028 0.00000 -0.00213 -0.00218 1.98230 A12 1.30614 -0.00005 0.00000 0.00110 0.00111 1.30725 A13 1.82883 0.00016 0.00000 0.00391 0.00389 1.83273 A14 1.54138 0.00028 0.00000 0.00232 0.00232 1.54370 A15 2.09802 0.00007 0.00000 0.00074 0.00079 2.09881 A16 2.10827 0.00005 0.00000 -0.00024 -0.00028 2.10799 A17 1.76308 -0.00008 0.00000 0.00538 0.00533 1.76842 A18 2.20781 -0.00001 0.00000 0.00730 0.00705 2.21486 A19 1.98665 -0.00015 0.00000 -0.00251 -0.00252 1.98413 A20 1.30338 -0.00009 0.00000 -0.01979 -0.01975 1.28363 A21 1.82904 0.00012 0.00000 0.00681 0.00680 1.83584 A22 1.54816 0.00009 0.00000 0.01327 0.01330 1.56146 A23 2.14455 -0.00009 0.00000 -0.00014 -0.00012 2.14443 A24 1.84959 0.00022 0.00000 0.00170 0.00164 1.85124 A25 2.28897 -0.00012 0.00000 -0.00150 -0.00148 2.28749 A26 2.14707 -0.00018 0.00000 -0.00251 -0.00242 2.14465 A27 1.85006 0.00002 0.00000 0.00195 0.00175 1.85181 A28 2.28604 0.00016 0.00000 0.00052 0.00061 2.28665 A29 1.93649 0.00011 0.00000 0.00252 0.00237 1.93886 A30 1.63844 0.00003 0.00000 0.00472 0.00481 1.64325 A31 1.89153 0.00024 0.00000 0.00711 0.00697 1.89850 A32 2.10267 0.00003 0.00000 0.00727 0.00715 2.10982 A33 1.38391 -0.00015 0.00000 -0.01634 -0.01628 1.36763 A34 1.69441 0.00029 0.00000 0.01522 0.01518 1.70959 A35 2.09892 0.00002 0.00000 -0.00049 -0.00051 2.09842 A36 1.88168 -0.00004 0.00000 0.00122 0.00112 1.88280 A37 2.20166 -0.00007 0.00000 -0.00378 -0.00368 2.19798 A38 1.64630 0.00023 0.00000 0.01049 0.01058 1.65688 A39 1.90301 -0.00011 0.00000 -0.00328 -0.00338 1.89963 A40 2.11562 0.00001 0.00000 0.00763 0.00768 2.12330 A41 1.69961 0.00019 0.00000 -0.00599 -0.00599 1.69362 A42 1.37802 -0.00002 0.00000 0.00330 0.00328 1.38129 A43 1.88152 -0.00028 0.00000 -0.00099 -0.00109 1.88043 A44 2.09507 0.00018 0.00000 0.00145 0.00144 2.09651 A45 2.19994 0.00004 0.00000 -0.00304 -0.00295 2.19699 A46 3.15355 -0.00011 0.00000 -0.00020 -0.00020 3.15335 A47 3.15302 -0.00001 0.00000 -0.00005 -0.00005 3.15297 A48 3.13355 -0.00011 0.00000 -0.00129 -0.00129 3.13226 A49 3.15044 0.00004 0.00000 0.00128 0.00128 3.15172 D1 0.00407 -0.00003 0.00000 -0.00396 -0.00397 0.00010 D2 2.95425 -0.00006 0.00000 -0.00230 -0.00235 2.95190 D3 -2.93738 -0.00016 0.00000 -0.01668 -0.01667 -2.95404 D4 0.01280 -0.00019 0.00000 -0.01502 -0.01505 -0.00224 D5 2.76895 0.00000 0.00000 0.00462 0.00467 2.77361 D6 0.11671 -0.00008 0.00000 -0.00863 -0.00862 0.10809 D7 -1.89425 -0.00008 0.00000 -0.00427 -0.00427 -1.89853 D8 -1.88016 -0.00019 0.00000 0.00237 0.00226 -1.87790 D9 -0.57249 0.00013 0.00000 0.01719 0.01723 -0.55526 D10 3.05846 0.00004 0.00000 0.00394 0.00395 3.06241 D11 1.04749 0.00004 0.00000 0.00831 0.00829 1.05579 D12 1.06159 -0.00007 0.00000 0.01494 0.01483 1.07642 D13 0.55728 0.00011 0.00000 0.00561 0.00561 0.56290 D14 -3.05523 0.00000 0.00000 0.00004 0.00007 -3.05516 D15 -1.05218 0.00012 0.00000 0.01254 0.01254 -1.03963 D16 -1.06395 0.00019 0.00000 0.02801 0.02812 -1.03582 D17 -2.77553 0.00009 0.00000 0.00718 0.00715 -2.76838 D18 -0.10485 -0.00002 0.00000 0.00161 0.00161 -0.10325 D19 1.89820 0.00010 0.00000 0.01411 0.01408 1.91228 D20 1.88643 0.00017 0.00000 0.02959 0.02966 1.91608 D21 1.01666 -0.00001 0.00000 -0.01470 -0.01474 1.00193 D22 -0.91219 0.00022 0.00000 -0.01710 -0.01703 -0.92922 D23 -1.18985 -0.00006 0.00000 -0.01106 -0.01110 -1.20094 D24 -3.11870 0.00017 0.00000 -0.01347 -0.01339 -3.13209 D25 -1.01637 -0.00012 0.00000 -0.02965 -0.02961 -1.04598 D26 0.90729 -0.00010 0.00000 -0.02517 -0.02518 0.88211 D27 1.18660 -0.00005 0.00000 -0.02443 -0.02437 1.16222 D28 3.11026 -0.00003 0.00000 -0.01994 -0.01994 3.09032 D29 -2.94586 0.00009 0.00000 -0.01424 -0.01430 -2.96016 D30 0.20760 -0.00005 0.00000 -0.01904 -0.01909 0.18851 D31 1.81613 0.00025 0.00000 0.00714 0.00702 1.82315 D32 1.80086 0.00035 0.00000 0.02206 0.02208 1.82294 D33 -2.81768 0.00018 0.00000 0.00474 0.00472 -2.81296 D34 -0.11615 -0.00002 0.00000 -0.00244 -0.00244 -0.11859 D35 -1.31223 0.00009 0.00000 0.00176 0.00166 -1.31056 D36 -1.32750 0.00019 0.00000 0.01669 0.01672 -1.31078 D37 0.33715 0.00002 0.00000 -0.00064 -0.00064 0.33651 D38 3.03868 -0.00018 0.00000 -0.00781 -0.00780 3.03088 D39 2.93297 0.00018 0.00000 0.03831 0.03838 2.97134 D40 -0.21383 0.00011 0.00000 0.03169 0.03176 -0.18207 D41 -1.81394 -0.00006 0.00000 -0.03289 -0.03282 -1.84676 D42 -1.79738 -0.00018 0.00000 -0.02847 -0.02842 -1.82580 D43 0.13351 -0.00015 0.00000 -0.03268 -0.03269 0.10082 D44 2.82323 -0.00028 0.00000 -0.03869 -0.03869 2.78454 D45 1.32188 -0.00014 0.00000 -0.04026 -0.04020 1.28167 D46 1.33843 -0.00026 0.00000 -0.03584 -0.03580 1.30263 D47 -3.01386 -0.00022 0.00000 -0.04005 -0.04007 -3.05393 D48 -0.32414 -0.00036 0.00000 -0.04606 -0.04607 -0.37021 D49 0.00290 0.00006 0.00000 0.02276 0.02275 0.02565 D50 0.43870 -0.00005 0.00000 0.01784 0.01785 0.45655 D51 -1.76375 -0.00004 0.00000 0.01263 0.01260 -1.75114 D52 1.86433 0.00007 0.00000 0.01756 0.01755 1.88188 D53 -0.42923 0.00003 0.00000 0.01541 0.01543 -0.41380 D54 0.00657 -0.00009 0.00000 0.01049 0.01052 0.01709 D55 -2.19588 -0.00007 0.00000 0.00527 0.00528 -2.19060 D56 1.43220 0.00003 0.00000 0.01021 0.01022 1.44242 D57 1.75625 0.00018 0.00000 0.03131 0.03134 1.78759 D58 2.19206 0.00007 0.00000 0.02639 0.02643 2.21849 D59 -0.01039 0.00008 0.00000 0.02117 0.02119 0.01080 D60 -2.66550 0.00019 0.00000 0.02611 0.02613 -2.63937 D61 -1.85846 0.00000 0.00000 0.02478 0.02479 -1.83366 D62 -1.42265 -0.00011 0.00000 0.01985 0.01989 -1.40276 D63 2.65809 -0.00010 0.00000 0.01464 0.01464 2.67273 D64 0.00298 0.00001 0.00000 0.01957 0.01959 0.02256 Item Value Threshold Converged? Maximum Force 0.001188 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.071962 0.001800 NO RMS Displacement 0.018594 0.001200 NO Predicted change in Energy=-1.079527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702272 -1.191272 0.668083 2 1 0 1.232696 -1.623601 1.492653 3 6 0 -0.681765 -1.187416 0.681491 4 1 0 -1.198178 -1.616856 1.516459 5 6 0 1.400880 -0.459134 -0.272143 6 1 0 0.994808 -0.304724 -1.249764 7 6 0 -1.393936 -0.449340 -0.243313 8 1 0 -1.006162 -0.302591 -1.230098 9 6 0 -2.814011 -0.359919 -0.167248 10 7 0 -3.950486 -0.289741 -0.123408 11 6 0 2.826144 -0.385507 -0.227545 12 7 0 3.963963 -0.326531 -0.209237 13 6 0 -1.134266 1.575601 1.587194 14 6 0 1.158853 1.533675 1.607128 15 8 0 0.003035 1.398271 2.368278 16 8 0 2.243727 1.590825 2.086872 17 8 0 -2.223195 1.683524 2.049238 18 6 0 -0.666379 1.581187 0.172892 19 1 0 -1.282119 1.992940 -0.594997 20 6 0 0.715162 1.565189 0.183141 21 1 0 1.350789 1.979813 -0.566581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071529 0.000000 3 C 1.384107 2.124477 0.000000 4 H 2.124282 2.431000 1.071575 0.000000 5 C 1.381341 2.121031 2.403585 3.360732 0.000000 6 H 2.132999 3.052357 2.705510 3.766015 1.069804 7 C 2.403163 3.360306 1.381015 2.120898 2.794982 8 H 2.703995 3.764429 2.131272 3.050859 2.595387 9 C 3.708527 4.552801 2.439586 2.650599 4.217363 10 N 4.804932 5.590726 3.483995 3.467794 5.356112 11 C 2.441770 2.651610 3.711446 4.555539 1.427861 12 N 3.486559 3.469674 4.808046 5.593806 2.567281 13 C 3.445754 3.980746 2.942672 3.193879 3.744896 14 C 2.918152 3.160214 3.413066 3.935691 2.749823 15 O 3.175741 3.377943 3.162275 3.355517 3.517918 16 O 3.482688 3.421669 4.272262 4.739335 3.236924 17 O 4.327863 4.815604 3.533983 3.496715 4.807673 18 C 3.131286 3.952079 2.814973 3.509339 2.938457 19 H 3.958836 4.874623 3.479154 4.182812 3.649026 20 C 2.798824 3.485835 3.126755 3.945126 2.185264 21 H 3.464210 4.151986 3.964883 4.875686 2.457166 6 7 8 9 10 6 H 0.000000 7 C 2.596142 0.000000 8 H 2.001067 1.070350 0.000000 9 C 3.960049 1.424920 2.097917 0.000000 10 N 5.071965 2.564332 3.145469 1.139484 0.000000 11 C 2.098869 4.220592 3.962140 5.640535 6.778107 12 N 3.146276 5.359414 5.073940 6.778186 7.915000 13 C 4.014587 2.742001 3.388385 3.105777 3.786391 14 C 3.401244 3.724676 4.013604 4.745288 5.694291 15 O 4.119956 3.490788 4.106059 4.178023 4.968724 16 O 4.035598 4.777512 5.014887 5.870875 6.840332 17 O 5.019172 3.239224 4.022421 3.072057 3.405540 18 C 2.887932 2.196726 2.373279 2.914775 3.791244 19 H 3.300360 2.470004 2.397701 2.840002 3.543052 20 C 2.372340 2.947624 2.906683 4.035329 5.030210 21 H 2.410928 3.679511 3.347363 4.793680 5.783666 11 12 13 14 15 11 C 0.000000 12 N 1.139493 0.000000 13 C 4.777454 5.730376 0.000000 14 C 3.135146 3.824681 2.293589 0.000000 15 O 4.229669 5.030653 1.391040 1.390539 0.000000 16 O 3.098649 3.450736 3.414784 1.187591 2.266488 17 O 5.912736 6.886360 1.187812 3.414113 2.266993 18 C 4.028145 5.022497 1.489698 2.321802 2.302454 19 H 4.761287 5.748924 2.226655 3.319431 3.284243 20 C 2.903467 3.779850 2.322038 1.491842 2.304303 21 H 2.808266 3.503655 3.313251 2.227305 3.281467 16 17 18 19 20 16 O 0.000000 17 O 4.468042 0.000000 18 C 3.483121 2.440251 0.000000 19 H 4.448113 2.823711 1.066925 0.000000 20 C 2.441589 3.482853 1.381672 2.185773 0.000000 21 H 2.826564 4.438880 2.185106 2.633094 1.066779 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.712451 -1.264817 -1.028666 2 1 0 -1.239318 -1.056585 -1.938184 3 6 0 0.671594 -1.275661 -1.036063 4 1 0 1.191573 -1.075486 -1.951391 5 6 0 -1.412020 -1.298089 0.161964 6 1 0 -1.014513 -1.815488 1.009766 7 6 0 1.382855 -1.317321 0.146974 8 1 0 0.986429 -1.833618 0.996641 9 6 0 2.804646 -1.222947 0.146686 10 7 0 3.942296 -1.159441 0.158602 11 6 0 -2.835723 -1.189954 0.174809 12 7 0 -3.972477 -1.114603 0.198429 13 6 0 1.167440 1.414440 0.048747 14 6 0 -1.125679 1.432327 0.005873 15 8 0 0.036429 1.799691 -0.663565 16 8 0 -2.204609 1.802309 -0.324877 17 8 0 2.262460 1.776677 -0.235179 18 6 0 0.684638 0.516337 1.134801 19 1 0 1.297161 0.327442 1.987716 20 6 0 -0.696809 0.533068 1.116277 21 1 0 -1.335259 0.378332 1.956786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1113312 0.5134907 0.3983858 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.2705476802 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.544156545 A.U. after 13 cycles Convg = 0.5592D-08 -V/T = 2.0021 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 -0.000286902 -0.000808987 -0.000322922 2 1 0.000090349 -0.000004688 0.000028566 3 6 0.000261761 0.000199601 0.000463184 4 1 -0.000018519 0.000109256 0.000100713 5 6 0.001339972 0.000164377 0.000939902 6 1 -0.000694600 0.000107804 -0.000692729 7 6 0.000920169 -0.000331114 -0.000231500 8 1 0.000412158 0.000247216 -0.000370099 9 6 -0.001240261 0.000292576 0.000099209 10 7 0.000010665 -0.000060528 0.000007453 11 6 -0.000642270 0.000309954 0.000320485 12 7 -0.000063928 -0.000038441 0.000016607 13 6 -0.000813975 0.000221490 0.000304304 14 6 0.000277055 -0.000074958 0.000046157 15 8 0.000288012 -0.000355256 -0.000012321 16 8 -0.000043883 0.000087300 -0.000206370 17 8 0.000408650 -0.000129231 -0.000221344 18 6 0.000797974 0.000023208 0.000025427 19 1 -0.000198941 0.000114317 -0.000025080 20 6 -0.001197749 0.000176794 0.000187839 21 1 0.000394262 -0.000250690 -0.000457479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001339972 RMS 0.000445625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001245692 RMS 0.000210032 Search for a saddle point. Step number 27 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 15 17 18 19 20 21 22 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05367 0.00300 0.00640 0.00999 0.01268 Eigenvalues --- 0.01506 0.01590 0.01699 0.02023 0.02292 Eigenvalues --- 0.02435 0.02471 0.02586 0.03486 0.03669 Eigenvalues --- 0.03736 0.04236 0.05273 0.05773 0.06687 Eigenvalues --- 0.08128 0.09160 0.09557 0.09883 0.10367 Eigenvalues --- 0.11249 0.11945 0.12505 0.12559 0.12960 Eigenvalues --- 0.14976 0.15462 0.15583 0.16036 0.17983 Eigenvalues --- 0.18729 0.21498 0.23728 0.24399 0.26792 Eigenvalues --- 0.28975 0.29915 0.32333 0.32728 0.33986 Eigenvalues --- 0.34371 0.34747 0.39781 0.40384 0.40728 Eigenvalues --- 0.47136 0.50178 0.55282 0.63262 0.72806 Eigenvalues --- 1.44175 1.44239 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D5 1 -0.47770 -0.46526 -0.27663 -0.26989 -0.19263 D17 D9 D13 A20 R15 1 0.19146 -0.16357 0.16200 0.13841 -0.13732 RFO step: Lambda0=9.981098274D-09 Lambda=-8.11375119D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01506486 RMS(Int)= 0.00010178 Iteration 2 RMS(Cart)= 0.00011936 RMS(Int)= 0.00003582 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02490 0.00007 0.00000 0.00017 0.00017 2.02506 R2 2.61558 -0.00013 0.00000 -0.00004 0.00000 2.61558 R3 2.61036 0.00015 0.00000 0.00090 0.00091 2.61126 R4 2.02498 0.00004 0.00000 0.00006 0.00006 2.02505 R5 2.60974 0.00039 0.00000 0.00058 0.00061 2.61035 R6 2.02164 0.00095 0.00000 0.00248 0.00249 2.02413 R7 2.69827 -0.00068 0.00000 -0.00364 -0.00364 2.69462 R8 4.12955 -0.00019 0.00000 0.01033 0.01031 4.13986 R9 4.64337 -0.00002 0.00000 0.00981 0.00982 4.65319 R10 4.48307 -0.00005 0.00000 -0.00004 -0.00007 4.48300 R11 2.02267 0.00045 0.00000 0.00128 0.00132 2.02399 R12 2.69271 0.00125 0.00000 0.00438 0.00438 2.69708 R13 4.15121 -0.00002 0.00000 -0.01321 -0.01323 4.13799 R14 4.66763 0.00004 0.00000 -0.01510 -0.01508 4.65255 R15 4.48485 -0.00004 0.00000 -0.00511 -0.00515 4.47970 R16 2.15331 -0.00001 0.00000 -0.00002 -0.00002 2.15330 R17 2.15333 -0.00007 0.00000 -0.00006 -0.00006 2.15327 R18 2.62868 0.00032 0.00000 0.00033 0.00034 2.62902 R19 2.24464 -0.00047 0.00000 -0.00078 -0.00078 2.24386 R20 2.81512 0.00019 0.00000 0.00162 0.00162 2.81674 R21 2.62774 -0.00003 0.00000 0.00072 0.00072 2.62845 R22 2.24422 -0.00012 0.00000 -0.00012 -0.00012 2.24411 R23 2.81917 -0.00018 0.00000 -0.00191 -0.00192 2.81726 R24 2.01620 0.00013 0.00000 0.00065 0.00067 2.01687 R25 2.61098 -0.00071 0.00000 -0.00142 -0.00145 2.60953 R26 2.01592 0.00038 0.00000 0.00048 0.00050 2.01642 A1 2.08135 0.00017 0.00000 0.00002 0.00002 2.08137 A2 2.07977 0.00005 0.00000 -0.00040 -0.00039 2.07938 A3 2.10696 -0.00024 0.00000 -0.00074 -0.00077 2.10618 A4 2.08097 0.00003 0.00000 0.00074 0.00073 2.08170 A5 2.10675 -0.00002 0.00000 -0.00070 -0.00070 2.10605 A6 2.07997 -0.00001 0.00000 -0.00004 -0.00005 2.07992 A7 2.10196 -0.00027 0.00000 -0.00333 -0.00329 2.09868 A8 2.10702 -0.00004 0.00000 0.00072 0.00073 2.10775 A9 1.76244 0.00019 0.00000 0.00486 0.00484 1.76728 A10 2.21098 0.00029 0.00000 0.00436 0.00424 2.21522 A11 1.98230 0.00038 0.00000 0.00332 0.00327 1.98557 A12 1.30725 -0.00005 0.00000 -0.01085 -0.01084 1.29641 A13 1.83273 -0.00022 0.00000 -0.00178 -0.00177 1.83095 A14 1.54370 -0.00025 0.00000 0.00466 0.00469 1.54840 A15 2.09881 -0.00005 0.00000 0.00033 0.00039 2.09920 A16 2.10799 -0.00003 0.00000 -0.00031 -0.00031 2.10768 A17 1.76842 0.00002 0.00000 -0.00059 -0.00061 1.76780 A18 2.21486 0.00005 0.00000 0.00122 0.00108 2.21594 A19 1.98413 0.00014 0.00000 0.00062 0.00057 1.98470 A20 1.28363 -0.00002 0.00000 0.01027 0.01028 1.29391 A21 1.83584 -0.00007 0.00000 -0.00375 -0.00372 1.83212 A22 1.56146 -0.00011 0.00000 -0.01107 -0.01103 1.55043 A23 2.14443 0.00014 0.00000 0.00058 0.00059 2.14502 A24 1.85124 -0.00020 0.00000 -0.00041 -0.00043 1.85081 A25 2.28749 0.00006 0.00000 -0.00020 -0.00019 2.28730 A26 2.14465 0.00023 0.00000 0.00035 0.00036 2.14501 A27 1.85181 -0.00006 0.00000 -0.00081 -0.00082 1.85098 A28 2.28665 -0.00017 0.00000 0.00046 0.00046 2.28711 A29 1.93886 -0.00007 0.00000 -0.00026 -0.00026 1.93861 A30 1.64325 -0.00007 0.00000 0.00330 0.00337 1.64661 A31 1.89850 -0.00004 0.00000 0.00041 0.00032 1.89882 A32 2.10982 0.00004 0.00000 0.00431 0.00429 2.11410 A33 1.36763 0.00003 0.00000 0.00589 0.00593 1.37356 A34 1.70959 -0.00016 0.00000 -0.00831 -0.00835 1.70125 A35 2.09842 -0.00005 0.00000 -0.00089 -0.00090 2.09752 A36 1.88280 0.00006 0.00000 -0.00067 -0.00066 1.88214 A37 2.19798 0.00003 0.00000 0.00086 0.00088 2.19887 A38 1.65688 -0.00030 0.00000 -0.00953 -0.00945 1.64742 A39 1.89963 0.00013 0.00000 0.00000 -0.00010 1.89953 A40 2.12330 -0.00007 0.00000 -0.00875 -0.00874 2.11456 A41 1.69362 -0.00012 0.00000 0.00682 0.00678 1.70040 A42 1.38129 0.00000 0.00000 -0.00635 -0.00634 1.37496 A43 1.88043 0.00025 0.00000 0.00147 0.00146 1.88188 A44 2.09651 -0.00014 0.00000 0.00074 0.00069 2.09719 A45 2.19699 -0.00005 0.00000 0.00194 0.00198 2.19897 A46 3.15335 0.00008 0.00000 -0.00003 -0.00003 3.15333 A47 3.15297 0.00002 0.00000 0.00043 0.00043 3.15340 A48 3.13226 0.00011 0.00000 0.00058 0.00058 3.13284 A49 3.15172 -0.00008 0.00000 -0.00142 -0.00142 3.15030 D1 0.00010 -0.00005 0.00000 -0.00102 -0.00103 -0.00093 D2 2.95190 -0.00005 0.00000 -0.00105 -0.00110 2.95080 D3 -2.95404 0.00011 0.00000 0.00587 0.00589 -2.94815 D4 -0.00224 0.00011 0.00000 0.00584 0.00582 0.00358 D5 2.77361 0.00010 0.00000 -0.00035 -0.00036 2.77325 D6 0.10809 -0.00016 0.00000 -0.00295 -0.00296 0.10514 D7 -1.89853 -0.00001 0.00000 -0.00468 -0.00470 -1.90322 D8 -1.87790 0.00000 0.00000 -0.01537 -0.01541 -1.89330 D9 -0.55526 -0.00005 0.00000 -0.00719 -0.00723 -0.56249 D10 3.06241 -0.00031 0.00000 -0.00979 -0.00983 3.05258 D11 1.05579 -0.00015 0.00000 -0.01152 -0.01157 1.04422 D12 1.07642 -0.00015 0.00000 -0.02221 -0.02228 1.05414 D13 0.56290 -0.00014 0.00000 -0.00567 -0.00563 0.55726 D14 -3.05516 0.00006 0.00000 -0.00395 -0.00390 -3.05906 D15 -1.03963 -0.00002 0.00000 -0.00931 -0.00924 -1.04888 D16 -1.03582 -0.00010 0.00000 -0.02092 -0.02090 -1.05673 D17 -2.76838 -0.00014 0.00000 -0.00562 -0.00562 -2.77400 D18 -0.10325 0.00006 0.00000 -0.00390 -0.00389 -0.10714 D19 1.91228 -0.00002 0.00000 -0.00926 -0.00923 1.90304 D20 1.91608 -0.00010 0.00000 -0.02087 -0.02089 1.89519 D21 1.00193 0.00017 0.00000 0.01983 0.01985 1.02178 D22 -0.92922 -0.00002 0.00000 0.02203 0.02204 -0.90718 D23 -1.20094 0.00022 0.00000 0.01749 0.01751 -1.18343 D24 -3.13209 0.00004 0.00000 0.01969 0.01970 -3.11239 D25 -1.04598 0.00009 0.00000 0.02071 0.02069 -1.02530 D26 0.88211 0.00012 0.00000 0.02136 0.02135 0.90347 D27 1.16222 0.00004 0.00000 0.01839 0.01838 1.18060 D28 3.09032 0.00007 0.00000 0.01904 0.01904 3.10936 D29 -2.96016 -0.00006 0.00000 -0.00255 -0.00261 -2.96276 D30 0.18851 0.00004 0.00000 0.00094 0.00091 0.18941 D31 1.82315 -0.00007 0.00000 0.00687 0.00681 1.82997 D32 1.82294 -0.00015 0.00000 -0.00349 -0.00355 1.81939 D33 -2.81296 -0.00011 0.00000 0.00646 0.00645 -2.80651 D34 -0.11859 -0.00001 0.00000 0.00534 0.00535 -0.11324 D35 -1.31056 0.00004 0.00000 0.01076 0.01072 -1.29984 D36 -1.31078 -0.00004 0.00000 0.00040 0.00036 -1.31042 D37 0.33651 0.00000 0.00000 0.01035 0.01035 0.34686 D38 3.03088 0.00010 0.00000 0.00923 0.00926 3.04014 D39 2.97134 -0.00002 0.00000 -0.00612 -0.00606 2.96528 D40 -0.18207 -0.00006 0.00000 -0.00638 -0.00634 -0.18841 D41 -1.84676 -0.00001 0.00000 0.01296 0.01302 -1.83374 D42 -1.82580 0.00006 0.00000 0.00463 0.00469 -1.82111 D43 0.10082 0.00007 0.00000 0.00969 0.00966 0.11048 D44 2.78454 0.00020 0.00000 0.01830 0.01830 2.80285 D45 1.28167 -0.00006 0.00000 0.01267 0.01271 1.29438 D46 1.30263 0.00001 0.00000 0.00433 0.00438 1.30701 D47 -3.05393 0.00002 0.00000 0.00939 0.00935 -3.04458 D48 -0.37021 0.00015 0.00000 0.01800 0.01799 -0.35221 D49 0.02565 -0.00014 0.00000 -0.02287 -0.02287 0.00278 D50 0.45655 0.00001 0.00000 -0.01861 -0.01866 0.43789 D51 -1.75114 0.00004 0.00000 -0.01272 -0.01276 -1.76390 D52 1.88188 -0.00007 0.00000 -0.02155 -0.02160 1.86027 D53 -0.41380 -0.00020 0.00000 -0.01968 -0.01962 -0.43342 D54 0.01709 -0.00005 0.00000 -0.01542 -0.01541 0.00169 D55 -2.19060 -0.00002 0.00000 -0.00954 -0.00951 -2.20011 D56 1.44242 -0.00013 0.00000 -0.01836 -0.01835 1.42407 D57 1.78759 -0.00021 0.00000 -0.01926 -0.01922 1.76837 D58 2.21849 -0.00006 0.00000 -0.01500 -0.01501 2.20348 D59 0.01080 -0.00002 0.00000 -0.00912 -0.00911 0.00169 D60 -2.63937 -0.00014 0.00000 -0.01794 -0.01795 -2.65732 D61 -1.83366 -0.00013 0.00000 -0.02107 -0.02101 -1.85468 D62 -1.40276 0.00002 0.00000 -0.01681 -0.01681 -1.41957 D63 2.67273 0.00006 0.00000 -0.01092 -0.01091 2.66182 D64 0.02256 -0.00006 0.00000 -0.01975 -0.01975 0.00281 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.060497 0.001800 NO RMS Displacement 0.015072 0.001200 NO Predicted change in Energy=-4.113580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696642 -1.195558 0.671113 2 1 0 1.222403 -1.627864 1.498791 3 6 0 -0.687398 -1.185275 0.679930 4 1 0 -1.209251 -1.610487 1.513722 5 6 0 1.401132 -0.462442 -0.264657 6 1 0 0.998033 -0.309762 -1.245220 7 6 0 -1.392420 -0.445220 -0.249243 8 1 0 -0.997764 -0.297695 -1.233940 9 6 0 -2.815008 -0.352444 -0.181149 10 7 0 -3.951541 -0.279889 -0.143333 11 6 0 2.823886 -0.384729 -0.209742 12 7 0 3.961410 -0.324177 -0.182447 13 6 0 -1.124222 1.560564 1.598999 14 6 0 1.169547 1.543380 1.591390 15 8 0 0.024194 1.391015 2.365732 16 8 0 2.259004 1.615584 2.058398 17 8 0 -2.208905 1.651510 2.073459 18 6 0 -0.672411 1.577991 0.178676 19 1 0 -1.299494 1.992882 -0.578765 20 6 0 0.708455 1.569092 0.173892 21 1 0 1.335537 1.977914 -0.586513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071618 0.000000 3 C 1.384106 2.124561 0.000000 4 H 2.124755 2.431762 1.071608 0.000000 5 C 1.381821 2.121297 2.403474 3.360764 0.000000 6 H 2.132558 3.052430 2.704331 3.765070 1.071123 7 C 2.402965 3.360293 1.381340 2.121189 2.793647 8 H 2.703035 3.763816 2.132375 3.052506 2.592557 9 C 3.710644 4.555171 2.441677 2.652115 4.218401 10 N 4.807014 5.593149 3.485989 3.469363 5.357160 11 C 2.441007 2.651267 3.709650 4.554009 1.425933 12 N 3.485194 3.468186 4.805892 5.591718 2.565326 13 C 3.431141 3.960148 2.928333 3.173337 3.734057 14 C 2.927854 3.173036 3.424114 3.951150 2.742602 15 O 3.164535 3.361685 3.159994 3.355044 3.500030 16 O 3.502578 3.450748 4.292583 4.767913 3.232758 17 O 4.302857 4.781048 3.507742 3.457345 4.792489 18 C 3.131992 3.951017 2.808401 3.498133 2.942702 19 H 3.963951 4.877090 3.472701 4.167842 3.663422 20 C 2.809031 3.498575 3.129059 3.947462 2.190721 21 H 3.472857 4.166885 3.962563 4.874788 2.462363 6 7 8 9 10 6 H 0.000000 7 C 2.593180 0.000000 8 H 1.995865 1.071049 0.000000 9 C 3.958958 1.427235 2.100891 0.000000 10 N 5.070832 2.566643 3.148737 1.139475 0.000000 11 C 2.100375 4.216924 3.957469 5.639059 6.776564 12 N 3.148221 5.355614 5.069491 6.776477 7.913172 13 C 4.011442 2.740638 3.390378 3.112440 3.796936 14 C 3.392625 3.729093 4.008651 4.755283 5.706060 15 O 4.108525 3.495232 4.105335 4.193723 4.989368 16 O 4.026276 4.785918 5.010655 5.885091 6.856480 17 O 5.014446 3.233863 4.025563 3.076760 3.417785 18 C 2.895077 2.189728 2.370556 2.906333 3.782606 19 H 3.320385 2.462023 2.401466 2.820538 3.519722 20 C 2.372303 2.941116 2.894489 4.029037 5.023438 21 H 2.404426 3.664298 3.322929 4.777229 5.766046 11 12 13 14 15 11 C 0.000000 12 N 1.139461 0.000000 13 C 4.758494 5.708717 0.000000 14 C 3.114244 3.798522 2.293846 0.000000 15 O 4.198167 4.993673 1.391217 1.390918 0.000000 16 O 3.076492 3.417930 3.414717 1.187529 2.266994 17 O 5.889674 6.860411 1.187401 3.414385 2.267159 18 C 4.028304 5.022046 1.490555 2.321588 2.302918 19 H 4.774042 5.762199 2.227168 3.317799 3.283969 20 C 2.905106 3.780630 2.321575 1.490829 2.303060 21 H 2.817662 3.515409 3.316785 2.227024 3.283264 16 17 18 19 20 16 O 0.000000 17 O 4.468079 0.000000 18 C 3.482522 2.440578 0.000000 19 H 4.445210 2.824510 1.067279 0.000000 20 C 2.440846 3.482261 1.380903 2.185852 0.000000 21 H 2.824824 4.443542 2.185706 2.635085 1.067044 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.694695 -1.271523 -1.033255 2 1 0 -1.219108 -1.065398 -1.944775 3 6 0 0.689410 -1.269633 -1.033948 4 1 0 1.212652 -1.062964 -1.946006 5 6 0 -1.399024 -1.306599 0.155071 6 1 0 -0.999925 -1.824100 1.003727 7 6 0 1.394623 -1.307021 0.153224 8 1 0 0.995940 -1.824412 1.002049 9 6 0 2.818130 -1.204171 0.160226 10 7 0 3.955303 -1.133872 0.177509 11 6 0 -2.820926 -1.199799 0.163621 12 7 0 -3.957864 -1.126310 0.182154 13 6 0 1.149328 1.419804 0.029321 14 6 0 -1.144514 1.421069 0.025016 15 8 0 0.003732 1.793075 -0.666212 16 8 0 -2.231063 1.786019 -0.285549 17 8 0 2.237006 1.785587 -0.275769 18 6 0 0.690393 0.523000 1.127900 19 1 0 1.316367 0.347887 1.974409 20 6 0 -0.690507 0.524737 1.126395 21 1 0 -1.318711 0.353633 1.971775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1153863 0.5135753 0.3990521 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.7154839939 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.544194132 A.U. after 13 cycles Convg = 0.5877D-08 -V/T = 2.0021 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 0.000142725 0.000536803 0.000116075 2 1 0.000007755 -0.000045855 -0.000011506 3 6 0.000018407 -0.000196662 -0.000170150 4 1 0.000002748 -0.000046039 -0.000021622 5 6 -0.000739997 -0.000269350 -0.000031679 6 1 0.000067832 0.000064577 0.000117881 7 6 -0.000462294 -0.000045573 -0.000189616 8 1 -0.000037080 -0.000049637 0.000080841 9 6 0.000412666 0.000036643 0.000055370 10 7 0.000028064 -0.000011788 -0.000022681 11 6 0.000479483 -0.000069612 -0.000025674 12 7 0.000027899 0.000020749 -0.000004998 13 6 0.000162441 -0.000037565 0.000070163 14 6 0.000082563 -0.000217854 -0.000002524 15 8 -0.000099156 -0.000047351 0.000053856 16 8 0.000012239 0.000175296 0.000010479 17 8 -0.000189387 0.000078481 0.000089067 18 6 0.000095214 0.000117095 -0.000093412 19 1 0.000016073 -0.000037604 0.000031348 20 6 -0.000118611 0.000112550 0.000116310 21 1 0.000090415 -0.000067303 -0.000167528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739997 RMS 0.000178694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000502398 RMS 0.000074312 Search for a saddle point. Step number 28 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 18 19 20 21 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05362 0.00184 0.00801 0.01037 0.01302 Eigenvalues --- 0.01480 0.01578 0.01706 0.02043 0.02291 Eigenvalues --- 0.02436 0.02496 0.02619 0.03542 0.03707 Eigenvalues --- 0.03745 0.04238 0.05267 0.05825 0.06687 Eigenvalues --- 0.08108 0.09145 0.09575 0.09901 0.10419 Eigenvalues --- 0.11250 0.11951 0.12548 0.12572 0.12973 Eigenvalues --- 0.14981 0.15456 0.15584 0.16090 0.18062 Eigenvalues --- 0.18749 0.21498 0.23978 0.24539 0.26829 Eigenvalues --- 0.28998 0.29969 0.32417 0.32921 0.34018 Eigenvalues --- 0.34499 0.35243 0.39793 0.40387 0.40732 Eigenvalues --- 0.47175 0.50228 0.55303 0.63283 0.73183 Eigenvalues --- 1.44177 1.44242 Eigenvectors required to have negative eigenvalues: R13 R8 R9 R14 D5 1 -0.47302 -0.46823 -0.27446 -0.27282 -0.19339 D17 D13 D9 A12 A20 1 0.19105 0.16599 -0.16512 0.13877 0.13821 RFO step: Lambda0=1.670107016D-07 Lambda=-1.10453248D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00617559 RMS(Int)= 0.00001835 Iteration 2 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02506 0.00001 0.00000 0.00002 0.00002 2.02508 R2 2.61558 0.00000 0.00000 -0.00029 -0.00029 2.61529 R3 2.61126 -0.00025 0.00000 -0.00097 -0.00097 2.61029 R4 2.02505 0.00000 0.00000 0.00008 0.00008 2.02512 R5 2.61035 -0.00001 0.00000 0.00071 0.00071 2.61106 R6 2.02413 -0.00011 0.00000 -0.00071 -0.00071 2.02342 R7 2.69462 0.00050 0.00000 0.00216 0.00216 2.69678 R8 4.13986 0.00000 0.00000 0.00111 0.00111 4.14097 R9 4.65319 0.00002 0.00000 0.00104 0.00104 4.65423 R10 4.48300 -0.00003 0.00000 -0.00203 -0.00204 4.48097 R11 2.02399 -0.00012 0.00000 0.00002 0.00003 2.02402 R12 2.69708 -0.00044 0.00000 -0.00332 -0.00332 2.69377 R13 4.13799 0.00008 0.00000 -0.00194 -0.00195 4.13604 R14 4.65255 0.00000 0.00000 -0.00405 -0.00405 4.64850 R15 4.47970 0.00003 0.00000 0.00088 0.00088 4.48058 R16 2.15330 -0.00003 0.00000 -0.00003 -0.00003 2.15326 R17 2.15327 0.00003 0.00000 0.00003 0.00003 2.15330 R18 2.62902 -0.00002 0.00000 -0.00078 -0.00078 2.62824 R19 2.24386 0.00021 0.00000 0.00068 0.00068 2.24455 R20 2.81674 0.00016 0.00000 0.00076 0.00076 2.81750 R21 2.62845 0.00010 0.00000 0.00119 0.00119 2.62964 R22 2.24411 0.00003 0.00000 0.00001 0.00001 2.24412 R23 2.81726 0.00007 0.00000 -0.00030 -0.00031 2.81695 R24 2.01687 -0.00004 0.00000 -0.00028 -0.00027 2.01659 R25 2.60953 -0.00003 0.00000 0.00041 0.00040 2.60993 R26 2.01642 0.00013 0.00000 0.00034 0.00035 2.01677 A1 2.08137 -0.00001 0.00000 0.00023 0.00023 2.08160 A2 2.07938 -0.00001 0.00000 0.00085 0.00084 2.08022 A3 2.10618 0.00004 0.00000 -0.00017 -0.00017 2.10601 A4 2.08170 -0.00001 0.00000 -0.00009 -0.00009 2.08161 A5 2.10605 -0.00001 0.00000 0.00003 0.00002 2.10608 A6 2.07992 0.00002 0.00000 -0.00035 -0.00035 2.07957 A7 2.09868 0.00004 0.00000 0.00072 0.00073 2.09940 A8 2.10775 -0.00001 0.00000 0.00007 0.00007 2.10783 A9 1.76728 -0.00002 0.00000 0.00041 0.00040 1.76769 A10 2.21522 0.00001 0.00000 0.00046 0.00044 2.21566 A11 1.98557 -0.00004 0.00000 -0.00128 -0.00129 1.98428 A12 1.29641 -0.00003 0.00000 -0.00448 -0.00448 1.29194 A13 1.83095 0.00003 0.00000 0.00200 0.00200 1.83296 A14 1.54840 0.00002 0.00000 0.00401 0.00401 1.55241 A15 2.09920 -0.00001 0.00000 0.00005 0.00006 2.09926 A16 2.10768 0.00002 0.00000 -0.00009 -0.00009 2.10759 A17 1.76780 -0.00003 0.00000 -0.00089 -0.00090 1.76691 A18 2.21594 -0.00004 0.00000 -0.00057 -0.00059 2.21535 A19 1.98470 0.00001 0.00000 0.00047 0.00047 1.98517 A20 1.29391 0.00001 0.00000 0.00367 0.00367 1.29758 A21 1.83212 -0.00001 0.00000 -0.00126 -0.00126 1.83086 A22 1.55043 0.00000 0.00000 -0.00331 -0.00331 1.54712 A23 2.14502 0.00000 0.00000 0.00022 0.00022 2.14524 A24 1.85081 0.00001 0.00000 0.00031 0.00031 1.85111 A25 2.28730 0.00000 0.00000 -0.00054 -0.00053 2.28676 A26 2.14501 0.00001 0.00000 -0.00008 -0.00008 2.14493 A27 1.85098 0.00001 0.00000 -0.00033 -0.00033 1.85065 A28 2.28711 -0.00001 0.00000 0.00044 0.00045 2.28756 A29 1.93861 -0.00002 0.00000 -0.00035 -0.00035 1.93826 A30 1.64661 0.00005 0.00000 0.00268 0.00269 1.64930 A31 1.89882 -0.00002 0.00000 0.00075 0.00074 1.89956 A32 2.11410 0.00002 0.00000 0.00256 0.00256 2.11667 A33 1.37356 -0.00001 0.00000 0.00150 0.00151 1.37507 A34 1.70125 -0.00001 0.00000 -0.00225 -0.00225 1.69900 A35 2.09752 -0.00001 0.00000 -0.00001 -0.00001 2.09751 A36 1.88214 0.00000 0.00000 -0.00035 -0.00035 1.88178 A37 2.19887 0.00002 0.00000 -0.00052 -0.00052 2.19835 A38 1.64742 0.00002 0.00000 -0.00048 -0.00047 1.64696 A39 1.89953 0.00000 0.00000 -0.00096 -0.00098 1.89855 A40 2.11456 0.00000 0.00000 -0.00039 -0.00039 2.11418 A41 1.70040 0.00002 0.00000 0.00214 0.00213 1.70253 A42 1.37496 -0.00004 0.00000 -0.00327 -0.00326 1.37170 A43 1.88188 0.00001 0.00000 0.00008 0.00008 1.88197 A44 2.09719 0.00002 0.00000 0.00078 0.00077 2.09796 A45 2.19897 -0.00002 0.00000 -0.00010 -0.00009 2.19888 A46 3.15333 0.00005 0.00000 -0.00008 -0.00008 3.15324 A47 3.15340 -0.00002 0.00000 0.00013 0.00013 3.15352 A48 3.13284 -0.00002 0.00000 -0.00021 -0.00021 3.13262 A49 3.15030 0.00004 0.00000 0.00036 0.00036 3.15066 D1 -0.00093 0.00004 0.00000 0.00178 0.00178 0.00085 D2 2.95080 0.00001 0.00000 -0.00075 -0.00076 2.95004 D3 -2.94815 -0.00006 0.00000 -0.00371 -0.00370 -2.95186 D4 0.00358 -0.00009 0.00000 -0.00624 -0.00624 -0.00267 D5 2.77325 -0.00002 0.00000 -0.00109 -0.00109 2.77216 D6 0.10514 0.00001 0.00000 0.00044 0.00044 0.10558 D7 -1.90322 -0.00001 0.00000 -0.00243 -0.00243 -1.90566 D8 -1.89330 -0.00002 0.00000 -0.00650 -0.00650 -1.89981 D9 -0.56249 0.00008 0.00000 0.00432 0.00432 -0.55817 D10 3.05258 0.00011 0.00000 0.00586 0.00585 3.05843 D11 1.04422 0.00009 0.00000 0.00298 0.00298 1.04719 D12 1.05414 0.00008 0.00000 -0.00109 -0.00109 1.05304 D13 0.55726 0.00002 0.00000 0.00334 0.00334 0.56060 D14 -3.05906 0.00007 0.00000 0.00452 0.00452 -3.05454 D15 -1.04888 0.00004 0.00000 0.00220 0.00221 -1.04666 D16 -1.05673 0.00004 0.00000 -0.00147 -0.00146 -1.05819 D17 -2.77400 0.00000 0.00000 0.00083 0.00083 -2.77317 D18 -0.10714 0.00004 0.00000 0.00201 0.00202 -0.10513 D19 1.90304 0.00001 0.00000 -0.00030 -0.00030 1.90275 D20 1.89519 0.00001 0.00000 -0.00397 -0.00397 1.89122 D21 1.02178 0.00000 0.00000 0.00678 0.00678 1.02856 D22 -0.90718 -0.00002 0.00000 0.00708 0.00708 -0.90010 D23 -1.18343 0.00000 0.00000 0.00562 0.00562 -1.17782 D24 -3.11239 -0.00001 0.00000 0.00592 0.00592 -3.10648 D25 -1.02530 -0.00001 0.00000 0.00684 0.00683 -1.01846 D26 0.90347 0.00000 0.00000 0.00766 0.00766 0.91113 D27 1.18060 -0.00002 0.00000 0.00574 0.00574 1.18634 D28 3.10936 0.00000 0.00000 0.00657 0.00657 3.11594 D29 -2.96276 0.00002 0.00000 0.00107 0.00106 -2.96170 D30 0.18941 0.00000 0.00000 0.00138 0.00138 0.19079 D31 1.82997 -0.00001 0.00000 0.00428 0.00427 1.83424 D32 1.81939 -0.00001 0.00000 0.00081 0.00080 1.82019 D33 -2.80651 -0.00001 0.00000 0.00444 0.00444 -2.80207 D34 -0.11324 -0.00001 0.00000 0.00254 0.00254 -0.11070 D35 -1.29984 -0.00002 0.00000 0.00462 0.00461 -1.29523 D36 -1.31042 -0.00002 0.00000 0.00116 0.00115 -1.30927 D37 0.34686 -0.00003 0.00000 0.00478 0.00479 0.35165 D38 3.04014 -0.00002 0.00000 0.00288 0.00289 3.04302 D39 2.96528 -0.00007 0.00000 -0.00743 -0.00742 2.95786 D40 -0.18841 -0.00001 0.00000 -0.00450 -0.00449 -0.19290 D41 -1.83374 -0.00001 0.00000 0.00723 0.00724 -1.82650 D42 -1.82111 -0.00003 0.00000 0.00342 0.00342 -1.81769 D43 0.11048 0.00000 0.00000 0.00604 0.00604 0.11652 D44 2.80285 0.00001 0.00000 0.00750 0.00750 2.81035 D45 1.29438 0.00006 0.00000 0.01049 0.01050 1.30488 D46 1.30701 0.00004 0.00000 0.00667 0.00668 1.31369 D47 -3.04458 0.00007 0.00000 0.00930 0.00929 -3.03529 D48 -0.35221 0.00007 0.00000 0.01076 0.01076 -0.34146 D49 0.00278 -0.00003 0.00000 -0.00932 -0.00932 -0.00653 D50 0.43789 -0.00004 0.00000 -0.00778 -0.00779 0.43010 D51 -1.76390 -0.00005 0.00000 -0.00843 -0.00844 -1.77234 D52 1.86027 -0.00007 0.00000 -0.01029 -0.01030 1.84997 D53 -0.43342 0.00000 0.00000 -0.00777 -0.00777 -0.44119 D54 0.00169 -0.00001 0.00000 -0.00623 -0.00623 -0.00455 D55 -2.20011 -0.00002 0.00000 -0.00689 -0.00689 -2.20699 D56 1.42407 -0.00004 0.00000 -0.00875 -0.00875 1.41532 D57 1.76837 0.00002 0.00000 -0.00615 -0.00614 1.76224 D58 2.20348 0.00001 0.00000 -0.00461 -0.00461 2.19887 D59 0.00169 0.00000 0.00000 -0.00526 -0.00526 -0.00357 D60 -2.65732 -0.00002 0.00000 -0.00712 -0.00712 -2.66444 D61 -1.85468 0.00002 0.00000 -0.00802 -0.00801 -1.86269 D62 -1.41957 0.00000 0.00000 -0.00648 -0.00648 -1.42605 D63 2.66182 -0.00001 0.00000 -0.00713 -0.00713 2.65469 D64 0.00281 -0.00002 0.00000 -0.00899 -0.00899 -0.00618 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.035654 0.001800 NO RMS Displacement 0.006175 0.001200 NO Predicted change in Energy=-5.448951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693757 -1.194260 0.673836 2 1 0 1.217209 -1.627393 1.502559 3 6 0 -0.690171 -1.186605 0.677086 4 1 0 -1.214505 -1.613242 1.508644 5 6 0 1.400124 -0.463013 -0.261221 6 1 0 0.999482 -0.310615 -1.242425 7 6 0 -1.393052 -0.444884 -0.252939 8 1 0 -0.996196 -0.296170 -1.236589 9 6 0 -2.813891 -0.350721 -0.187024 10 7 0 -3.950365 -0.276623 -0.150982 11 6 0 2.824122 -0.387932 -0.205271 12 7 0 3.961759 -0.329455 -0.177550 13 6 0 -1.120004 1.555087 1.604673 14 6 0 1.173675 1.550154 1.587258 15 8 0 0.031885 1.389905 2.366384 16 8 0 2.263920 1.634452 2.050399 17 8 0 -2.203639 1.640386 2.083461 18 6 0 -0.674291 1.576146 0.182055 19 1 0 -1.304709 1.992680 -0.571503 20 6 0 0.706772 1.570120 0.171740 21 1 0 1.329948 1.976373 -0.593496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071629 0.000000 3 C 1.383953 2.124570 0.000000 4 H 2.124597 2.431762 1.071650 0.000000 5 C 1.381306 2.121357 2.402777 3.360317 0.000000 6 H 2.132219 3.052253 2.703111 3.763902 1.070748 7 C 2.403175 3.360590 1.381716 2.121347 2.793247 8 H 2.704114 3.764870 2.132763 3.052645 2.592591 9 C 3.708939 4.553498 2.440404 2.650902 4.216163 10 N 4.805231 5.591296 3.484628 3.467829 5.354869 11 C 2.441608 2.652380 3.710349 4.555150 1.427073 12 N 3.486056 3.469866 4.806825 5.593305 2.566479 13 C 3.422732 3.949831 2.926098 3.171192 3.728985 14 C 2.931974 3.178974 3.433975 3.964424 2.742443 15 O 3.159225 3.354888 3.164411 3.362752 3.494237 16 O 3.515957 3.469202 4.309409 4.789619 3.238687 17 O 4.291523 4.766343 3.501479 3.448898 4.786327 18 C 3.128666 3.947678 2.806795 3.496264 2.942424 19 H 3.962490 4.875114 3.470517 4.163871 3.666446 20 C 2.809639 3.500817 3.131511 3.951255 2.191306 21 H 3.473296 4.170526 3.962283 4.876327 2.462912 6 7 8 9 10 6 H 0.000000 7 C 2.592553 0.000000 8 H 1.995739 1.071064 0.000000 9 C 3.956930 1.425480 2.099661 0.000000 10 N 5.068865 2.564870 3.147386 1.139458 0.000000 11 C 2.100233 4.217828 3.958139 5.638165 6.775619 12 N 3.147920 5.356586 5.069911 6.775690 7.912345 13 C 4.009867 2.743203 3.393413 3.116334 3.801109 14 C 3.391152 3.735585 4.011404 4.760471 5.710900 15 O 4.105060 3.501108 4.108676 4.200966 4.997275 16 O 4.028000 4.796087 5.015969 5.893312 6.864082 17 O 5.012775 3.234837 4.028759 3.080912 3.423260 18 C 2.896640 2.188698 2.371020 2.902916 3.778403 19 H 3.326350 2.459880 2.403405 2.813714 3.510850 20 C 2.371225 2.941064 2.892495 4.026588 5.020312 21 H 2.400131 3.659671 3.314961 4.769904 5.757908 11 12 13 14 15 11 C 0.000000 12 N 1.139477 0.000000 13 C 4.754718 5.705447 0.000000 14 C 3.113408 3.797484 2.293750 0.000000 15 O 4.191742 4.987154 1.390804 1.391547 0.000000 16 O 3.080894 3.421015 3.414075 1.187535 2.267516 17 O 5.884790 6.855989 1.187763 3.414764 2.267235 18 C 4.030696 5.025295 1.490955 2.321691 2.303186 19 H 4.780029 5.769159 2.227408 3.316393 3.283443 20 C 2.908483 3.784881 2.321774 1.490667 2.303132 21 H 2.823687 3.523675 3.318387 2.227503 3.284783 16 17 18 19 20 16 O 0.000000 17 O 4.467685 0.000000 18 C 3.482412 2.440979 0.000000 19 H 4.442725 2.825070 1.067135 0.000000 20 C 2.440944 3.482831 1.381115 2.185640 0.000000 21 H 2.824782 4.445810 2.186008 2.634799 1.067228 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.687102 -1.270928 -1.034636 2 1 0 -1.209740 -1.066198 -1.947501 3 6 0 0.696849 -1.270895 -1.032726 4 1 0 1.222019 -1.065364 -1.943981 5 6 0 -1.393245 -1.308857 0.151927 6 1 0 -0.995231 -1.825889 1.000906 7 6 0 1.399997 -1.305634 0.156188 8 1 0 1.000501 -1.822495 1.004972 9 6 0 2.821471 -1.199272 0.165784 10 7 0 3.958391 -1.125864 0.185444 11 6 0 -2.816683 -1.207237 0.157959 12 7 0 -3.953937 -1.138129 0.174803 13 6 0 1.142500 1.422127 0.021349 14 6 0 -1.151223 1.420268 0.032381 15 8 0 -0.007552 1.792431 -0.667557 16 8 0 -2.239490 1.789056 -0.267470 17 8 0 2.228135 1.789311 -0.290663 18 6 0 0.692069 0.525363 1.124015 19 1 0 1.321849 0.355684 1.968624 20 6 0 -0.689034 0.522015 1.128561 21 1 0 -1.312914 0.344124 1.975970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1138968 0.5137000 0.3989121 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.5986012783 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.544193596 A.U. after 12 cycles Convg = 0.6847D-08 -V/T = 2.0021 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 0.000038136 -0.000200060 -0.000067430 2 1 0.000011529 0.000037681 -0.000010438 3 6 -0.000092564 0.000205375 0.000042495 4 1 0.000000619 -0.000000080 -0.000024000 5 6 0.000473473 -0.000029844 0.000026847 6 1 -0.000116714 0.000020400 -0.000102464 7 6 0.000868793 -0.000154616 0.000007667 8 1 0.000008194 -0.000008028 0.000085611 9 6 -0.000868137 0.000022121 0.000027443 10 7 -0.000044615 0.000010459 0.000001852 11 6 -0.000315905 0.000067497 0.000062321 12 7 -0.000012018 -0.000005666 0.000010368 13 6 -0.000489352 -0.000005112 0.000113178 14 6 0.000053759 -0.000008534 0.000071692 15 8 0.000154989 0.000012483 -0.000046008 16 8 -0.000095349 -0.000084140 -0.000070185 17 8 0.000388604 0.000001678 -0.000170956 18 6 0.000295528 0.000084555 -0.000033754 19 1 -0.000089797 -0.000058199 -0.000078421 20 6 -0.000169558 0.000029672 0.000080866 21 1 0.000000386 0.000062358 0.000073315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868793 RMS 0.000205078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000913285 RMS 0.000096775 Search for a saddle point. Step number 29 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 18 19 20 21 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05335 0.00083 0.00818 0.01017 0.01307 Eigenvalues --- 0.01365 0.01536 0.01707 0.02061 0.02286 Eigenvalues --- 0.02414 0.02492 0.02639 0.03566 0.03701 Eigenvalues --- 0.03734 0.04241 0.05333 0.05851 0.06696 Eigenvalues --- 0.08130 0.09131 0.09597 0.09929 0.10455 Eigenvalues --- 0.11254 0.11958 0.12552 0.12593 0.12978 Eigenvalues --- 0.14980 0.15462 0.15632 0.16132 0.18121 Eigenvalues --- 0.18760 0.21499 0.24168 0.25029 0.27020 Eigenvalues --- 0.29055 0.30003 0.32477 0.33081 0.34043 Eigenvalues --- 0.34520 0.35559 0.39802 0.40390 0.40736 Eigenvalues --- 0.47198 0.50272 0.55319 0.63311 0.73435 Eigenvalues --- 1.44178 1.44244 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D5 1 -0.48198 -0.46009 -0.27613 -0.25880 -0.19239 D17 D9 D13 A12 A20 1 0.18888 -0.17165 0.16582 0.14740 0.14392 RFO step: Lambda0=9.329589763D-08 Lambda=-7.51510430D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00562229 RMS(Int)= 0.00001436 Iteration 2 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02508 -0.00002 0.00000 -0.00002 -0.00002 2.02507 R2 2.61529 0.00008 0.00000 0.00000 0.00001 2.61530 R3 2.61029 0.00002 0.00000 0.00040 0.00041 2.61070 R4 2.02512 -0.00002 0.00000 -0.00005 -0.00005 2.02508 R5 2.61106 -0.00008 0.00000 -0.00032 -0.00032 2.61075 R6 2.02342 0.00012 0.00000 0.00031 0.00031 2.02374 R7 2.69678 -0.00032 0.00000 -0.00055 -0.00055 2.69623 R8 4.14097 0.00000 0.00000 -0.00408 -0.00408 4.13689 R9 4.65423 0.00000 0.00000 -0.00392 -0.00392 4.65031 R10 4.48097 0.00001 0.00000 -0.00031 -0.00032 4.48065 R11 2.02402 -0.00003 0.00000 -0.00021 -0.00020 2.02381 R12 2.69377 0.00091 0.00000 0.00176 0.00176 2.69552 R13 4.13604 0.00003 0.00000 0.00320 0.00320 4.13924 R14 4.64850 0.00001 0.00000 0.00445 0.00445 4.65295 R15 4.48058 -0.00001 0.00000 0.00029 0.00029 4.48087 R16 2.15326 0.00005 0.00000 0.00002 0.00002 2.15328 R17 2.15330 -0.00001 0.00000 -0.00001 -0.00001 2.15329 R18 2.62824 0.00008 0.00000 0.00066 0.00066 2.62890 R19 2.24455 -0.00042 0.00000 -0.00040 -0.00040 2.24414 R20 2.81750 -0.00002 0.00000 -0.00043 -0.00043 2.81706 R21 2.62964 -0.00011 0.00000 -0.00063 -0.00063 2.62901 R22 2.24412 -0.00012 0.00000 -0.00006 -0.00006 2.24405 R23 2.81695 -0.00005 0.00000 0.00041 0.00041 2.81736 R24 2.01659 0.00008 0.00000 0.00010 0.00010 2.01669 R25 2.60993 -0.00013 0.00000 -0.00012 -0.00012 2.60980 R26 2.01677 -0.00003 0.00000 0.00001 0.00001 2.01678 A1 2.08160 0.00004 0.00000 0.00012 0.00012 2.08171 A2 2.08022 -0.00002 0.00000 -0.00032 -0.00033 2.07990 A3 2.10601 -0.00003 0.00000 -0.00010 -0.00010 2.10591 A4 2.08161 0.00000 0.00000 0.00004 0.00004 2.08165 A5 2.10608 0.00002 0.00000 -0.00003 -0.00003 2.10605 A6 2.07957 -0.00001 0.00000 0.00021 0.00021 2.07978 A7 2.09940 -0.00005 0.00000 -0.00027 -0.00026 2.09914 A8 2.10783 0.00000 0.00000 -0.00014 -0.00014 2.10769 A9 1.76769 0.00000 0.00000 -0.00051 -0.00051 1.76717 A10 2.21566 0.00000 0.00000 -0.00015 -0.00016 2.21549 A11 1.98428 0.00008 0.00000 0.00059 0.00058 1.98486 A12 1.29194 0.00001 0.00000 0.00432 0.00432 1.29626 A13 1.83296 -0.00005 0.00000 -0.00142 -0.00141 1.83154 A14 1.55241 -0.00004 0.00000 -0.00375 -0.00374 1.54866 A15 2.09926 -0.00002 0.00000 -0.00015 -0.00014 2.09912 A16 2.10759 0.00001 0.00000 0.00000 0.00000 2.10759 A17 1.76691 -0.00002 0.00000 0.00069 0.00068 1.76759 A18 2.21535 0.00000 0.00000 0.00031 0.00030 2.21565 A19 1.98517 0.00002 0.00000 -0.00005 -0.00006 1.98511 A20 1.29758 0.00000 0.00000 -0.00351 -0.00351 1.29407 A21 1.83086 0.00003 0.00000 0.00093 0.00094 1.83180 A22 1.54712 0.00000 0.00000 0.00314 0.00314 1.55026 A23 2.14524 0.00002 0.00000 -0.00010 -0.00010 2.14514 A24 1.85111 -0.00004 0.00000 -0.00031 -0.00031 1.85080 A25 2.28676 0.00002 0.00000 0.00043 0.00043 2.28719 A26 2.14493 0.00003 0.00000 0.00016 0.00016 2.14510 A27 1.85065 -0.00001 0.00000 0.00024 0.00024 1.85089 A28 2.28756 -0.00002 0.00000 -0.00042 -0.00042 2.28714 A29 1.93826 0.00000 0.00000 0.00005 0.00005 1.93831 A30 1.64930 -0.00003 0.00000 -0.00223 -0.00222 1.64708 A31 1.89956 0.00004 0.00000 -0.00075 -0.00076 1.89880 A32 2.11667 -0.00004 0.00000 -0.00227 -0.00227 2.11439 A33 1.37507 0.00000 0.00000 -0.00170 -0.00169 1.37337 A34 1.69900 0.00003 0.00000 0.00218 0.00217 1.70117 A35 2.09751 -0.00002 0.00000 0.00008 0.00008 2.09759 A36 1.88178 0.00000 0.00000 0.00030 0.00030 1.88208 A37 2.19835 0.00003 0.00000 0.00050 0.00050 2.19885 A38 1.64696 -0.00005 0.00000 0.00107 0.00108 1.64803 A39 1.89855 0.00000 0.00000 0.00083 0.00082 1.89937 A40 2.11418 -0.00002 0.00000 0.00118 0.00117 2.11535 A41 1.70253 -0.00004 0.00000 -0.00228 -0.00229 1.70024 A42 1.37170 0.00002 0.00000 0.00277 0.00278 1.37448 A43 1.88197 0.00005 0.00000 -0.00021 -0.00021 1.88176 A44 2.09796 -0.00004 0.00000 -0.00051 -0.00051 2.09745 A45 2.19888 0.00000 0.00000 -0.00010 -0.00010 2.19878 A46 3.15324 -0.00001 0.00000 0.00010 0.00010 3.15335 A47 3.15352 -0.00001 0.00000 -0.00022 -0.00022 3.15331 A48 3.13262 -0.00001 0.00000 0.00016 0.00016 3.13279 A49 3.15066 -0.00002 0.00000 -0.00004 -0.00004 3.15061 D1 0.00085 -0.00003 0.00000 -0.00073 -0.00073 0.00012 D2 2.95004 0.00000 0.00000 0.00059 0.00059 2.95062 D3 -2.95186 0.00002 0.00000 0.00115 0.00116 -2.95070 D4 -0.00267 0.00005 0.00000 0.00248 0.00248 -0.00019 D5 2.77216 0.00004 0.00000 0.00051 0.00051 2.77267 D6 0.10558 -0.00005 0.00000 -0.00008 -0.00008 0.10550 D7 -1.90566 0.00001 0.00000 0.00217 0.00217 -1.90349 D8 -1.89981 0.00002 0.00000 0.00624 0.00624 -1.89357 D9 -0.55817 0.00000 0.00000 -0.00133 -0.00133 -0.55951 D10 3.05843 -0.00010 0.00000 -0.00191 -0.00192 3.05651 D11 1.04719 -0.00003 0.00000 0.00034 0.00033 1.04752 D12 1.05304 -0.00002 0.00000 0.00440 0.00439 1.05744 D13 0.56060 -0.00003 0.00000 -0.00077 -0.00076 0.55984 D14 -3.05454 -0.00003 0.00000 -0.00127 -0.00126 -3.05580 D15 -1.04666 0.00000 0.00000 0.00043 0.00044 -1.04623 D16 -1.05819 -0.00001 0.00000 0.00406 0.00406 -1.05413 D17 -2.77317 -0.00001 0.00000 0.00054 0.00054 -2.77264 D18 -0.10513 0.00000 0.00000 0.00004 0.00004 -0.10509 D19 1.90275 0.00002 0.00000 0.00173 0.00174 1.90448 D20 1.89122 0.00001 0.00000 0.00536 0.00536 1.89658 D21 1.02856 0.00002 0.00000 -0.00704 -0.00704 1.02152 D22 -0.90010 -0.00001 0.00000 -0.00741 -0.00741 -0.90751 D23 -1.17782 0.00005 0.00000 -0.00601 -0.00601 -1.18383 D24 -3.10648 0.00001 0.00000 -0.00638 -0.00638 -3.11286 D25 -1.01846 0.00000 0.00000 -0.00667 -0.00667 -1.02514 D26 0.91113 -0.00001 0.00000 -0.00738 -0.00738 0.90375 D27 1.18634 0.00001 0.00000 -0.00593 -0.00593 1.18041 D28 3.11594 0.00000 0.00000 -0.00664 -0.00664 3.10930 D29 -2.96170 0.00000 0.00000 0.00194 0.00193 -2.95977 D30 0.19079 0.00000 0.00000 0.00102 0.00101 0.19180 D31 1.83424 0.00001 0.00000 -0.00500 -0.00500 1.82923 D32 1.82019 0.00000 0.00000 -0.00166 -0.00166 1.81853 D33 -2.80207 -0.00005 0.00000 -0.00531 -0.00532 -2.80739 D34 -0.11070 -0.00002 0.00000 -0.00342 -0.00342 -0.11412 D35 -1.29523 0.00001 0.00000 -0.00602 -0.00602 -1.30125 D36 -1.30927 0.00000 0.00000 -0.00268 -0.00268 -1.31196 D37 0.35165 -0.00004 0.00000 -0.00634 -0.00634 0.34531 D38 3.04302 -0.00002 0.00000 -0.00444 -0.00444 3.03858 D39 2.95786 0.00003 0.00000 0.00289 0.00290 2.96076 D40 -0.19290 0.00002 0.00000 0.00158 0.00158 -0.19132 D41 -1.82650 -0.00002 0.00000 -0.00500 -0.00499 -1.83149 D42 -1.81769 0.00000 0.00000 -0.00130 -0.00129 -1.81898 D43 0.11652 -0.00003 0.00000 -0.00376 -0.00376 0.11276 D44 2.81035 0.00000 0.00000 -0.00540 -0.00540 2.80494 D45 1.30488 -0.00003 0.00000 -0.00646 -0.00646 1.29842 D46 1.31369 -0.00002 0.00000 -0.00276 -0.00276 1.31094 D47 -3.03529 -0.00004 0.00000 -0.00522 -0.00522 -3.04051 D48 -0.34146 -0.00001 0.00000 -0.00687 -0.00687 -0.34832 D49 -0.00653 0.00002 0.00000 0.00853 0.00853 0.00199 D50 0.43010 0.00003 0.00000 0.00719 0.00718 0.43729 D51 -1.77234 0.00005 0.00000 0.00709 0.00708 -1.76526 D52 1.84997 0.00003 0.00000 0.00899 0.00898 1.85896 D53 -0.44119 0.00003 0.00000 0.00720 0.00721 -0.43398 D54 -0.00455 0.00004 0.00000 0.00586 0.00586 0.00131 D55 -2.20699 0.00006 0.00000 0.00576 0.00576 -2.20124 D56 1.41532 0.00004 0.00000 0.00766 0.00766 1.42298 D57 1.76224 0.00000 0.00000 0.00584 0.00584 1.76808 D58 2.19887 0.00001 0.00000 0.00450 0.00450 2.20337 D59 -0.00357 0.00003 0.00000 0.00440 0.00440 0.00082 D60 -2.66444 0.00001 0.00000 0.00630 0.00630 -2.65814 D61 -1.86269 0.00001 0.00000 0.00773 0.00774 -1.85495 D62 -1.42605 0.00002 0.00000 0.00639 0.00639 -1.41965 D63 2.65469 0.00004 0.00000 0.00629 0.00629 2.66098 D64 -0.00618 0.00002 0.00000 0.00819 0.00819 0.00201 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.027495 0.001800 NO RMS Displacement 0.005623 0.001200 NO Predicted change in Energy=-3.717204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696168 -1.194178 0.672264 2 1 0 1.221754 -1.626751 1.499916 3 6 0 -0.687750 -1.186309 0.679007 4 1 0 -1.210071 -1.612846 1.511850 5 6 0 1.400287 -0.461803 -0.263921 6 1 0 0.997379 -0.309385 -1.244376 7 6 0 -1.392755 -0.445789 -0.250119 8 1 0 -0.997936 -0.297952 -1.234602 9 6 0 -2.814462 -0.352488 -0.181623 10 7 0 -3.950948 -0.279445 -0.143511 11 6 0 2.823989 -0.385150 -0.210057 12 7 0 3.961576 -0.325170 -0.183783 13 6 0 -1.123777 1.560179 1.599605 14 6 0 1.169957 1.543879 1.591600 15 8 0 0.024586 1.389221 2.365990 16 8 0 2.259079 1.619902 2.058711 17 8 0 -2.208393 1.652644 2.074296 18 6 0 -0.672195 1.577681 0.179030 19 1 0 -1.299260 1.992694 -0.578231 20 6 0 0.708815 1.568573 0.174042 21 1 0 1.335787 1.976883 -0.586994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071620 0.000000 3 C 1.383957 2.124638 0.000000 4 H 2.124602 2.431894 1.071625 0.000000 5 C 1.381521 2.121345 2.402899 3.360392 0.000000 6 H 2.132392 3.052366 2.703342 3.764124 1.070915 7 C 2.403014 3.360499 1.381549 2.121303 2.793122 8 H 2.703580 3.764349 2.132438 3.052367 2.592401 9 C 3.709728 4.554378 2.441074 2.651494 4.216969 10 N 4.806029 5.592221 3.485312 3.468514 5.355695 11 C 2.441442 2.651931 3.710067 4.554760 1.426781 12 N 3.485811 3.469234 4.806475 5.592782 2.566182 13 C 3.429088 3.958280 2.929303 3.175410 3.732564 14 C 2.926877 3.172378 3.426051 3.954213 2.742037 15 O 3.161279 3.358480 3.160172 3.356536 3.497896 16 O 3.504850 3.453846 4.296767 4.773334 3.235064 17 O 4.301925 4.780194 3.509821 3.460695 4.791734 18 C 3.130320 3.949705 2.808890 3.499312 2.941238 19 H 3.962527 4.875920 3.472845 4.168490 3.662089 20 C 2.807344 3.497306 3.129658 3.948833 2.189149 21 H 3.471379 4.165859 3.962732 4.875725 2.460838 6 7 8 9 10 6 H 0.000000 7 C 2.592276 0.000000 8 H 1.995371 1.070956 0.000000 9 C 3.957453 1.426410 2.100359 0.000000 10 N 5.069393 2.565811 3.148191 1.139469 0.000000 11 C 2.100491 4.217371 3.957828 5.638617 6.776089 12 N 3.148265 5.356101 5.069686 6.776093 7.912759 13 C 4.010336 2.741848 3.391344 3.112793 3.796783 14 C 3.392216 3.730710 4.009927 4.755641 5.706031 15 O 4.106864 3.495732 4.105650 4.193336 4.988678 16 O 4.027955 4.788911 5.013205 5.886445 6.857240 17 O 5.013992 3.235984 4.027261 3.078481 3.418791 18 C 2.893887 2.190390 2.371173 2.906017 3.781954 19 H 3.319317 2.462235 2.401807 2.820109 3.518955 20 C 2.371056 2.941796 2.895028 4.028704 5.022888 21 H 2.402851 3.664392 3.322730 4.776491 5.765177 11 12 13 14 15 11 C 0.000000 12 N 1.139470 0.000000 13 C 4.758575 5.709275 0.000000 14 C 3.114954 3.799798 2.293806 0.000000 15 O 4.197746 4.994034 1.391154 1.391213 0.000000 16 O 3.080043 3.422073 3.414390 1.187501 2.267288 17 O 5.890309 6.861427 1.187549 3.414392 2.267304 18 C 4.028325 5.022381 1.490726 2.321641 2.303001 19 H 4.773979 5.762332 2.227293 3.317624 3.284080 20 C 2.904915 3.780841 2.321787 1.490883 2.303253 21 H 2.817096 3.515223 3.317275 2.227389 3.284008 16 17 18 19 20 16 O 0.000000 17 O 4.467619 0.000000 18 C 3.482434 2.440811 0.000000 19 H 4.444571 2.824546 1.067188 0.000000 20 C 2.440888 3.482547 1.381049 2.185899 0.000000 21 H 2.824829 4.443963 2.185898 2.635109 1.067233 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.693731 -1.269948 -1.033509 2 1 0 -1.217903 -1.064078 -1.945227 3 6 0 0.690225 -1.270977 -1.034004 4 1 0 1.213991 -1.065771 -1.946112 5 6 0 -1.397830 -1.306080 0.154573 6 1 0 -0.998925 -1.823698 1.002987 7 6 0 1.395292 -1.307931 0.153511 8 1 0 0.996446 -1.825080 1.002290 9 6 0 2.817903 -1.204144 0.160720 10 7 0 3.955018 -1.133066 0.178230 11 6 0 -2.820713 -1.201031 0.163085 12 7 0 -3.957739 -1.128852 0.181903 13 6 0 1.148722 1.419957 0.028762 14 6 0 -1.145080 1.421210 0.025059 15 8 0 0.003181 1.791759 -0.667519 16 8 0 -2.231301 1.788963 -0.283230 17 8 0 2.236311 1.787281 -0.275372 18 6 0 0.690057 0.522880 1.127463 19 1 0 1.315947 0.348034 1.973974 20 6 0 -0.690991 0.524066 1.125817 21 1 0 -1.319158 0.351982 1.971263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1147239 0.5136513 0.3990018 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.6743210723 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.544196914 A.U. after 12 cycles Convg = 0.7871D-08 -V/T = 2.0021 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 0.000028310 -0.000047724 -0.000024090 2 1 0.000002716 0.000003557 -0.000007380 3 6 -0.000059697 0.000060356 0.000018618 4 1 0.000002983 0.000002180 -0.000006179 5 6 0.000125705 -0.000018811 0.000012290 6 1 -0.000011763 0.000011413 -0.000016330 7 6 0.000157890 -0.000061547 -0.000015384 8 1 -0.000002622 0.000006697 0.000014227 9 6 -0.000170107 0.000003445 0.000000598 10 7 -0.000005220 0.000003806 -0.000003370 11 6 -0.000077607 0.000007090 0.000022904 12 7 -0.000005220 -0.000002142 -0.000000564 13 6 -0.000080910 0.000009582 0.000012042 14 6 -0.000005378 -0.000020592 0.000021773 15 8 0.000065008 0.000006343 -0.000028667 16 8 0.000008480 0.000011854 0.000000804 17 8 0.000059506 -0.000016537 -0.000025834 18 6 0.000084060 -0.000003887 0.000004910 19 1 -0.000020296 0.000006249 -0.000007583 20 6 -0.000103104 0.000068919 0.000034557 21 1 0.000007268 -0.000030250 -0.000007342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170107 RMS 0.000046415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175087 RMS 0.000020692 Search for a saddle point. Step number 30 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 18 19 20 21 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05311 0.00241 0.00689 0.00896 0.01171 Eigenvalues --- 0.01335 0.01529 0.01700 0.02069 0.02280 Eigenvalues --- 0.02395 0.02462 0.02593 0.03580 0.03695 Eigenvalues --- 0.03740 0.04243 0.05322 0.05879 0.06682 Eigenvalues --- 0.08152 0.09120 0.09600 0.09959 0.10460 Eigenvalues --- 0.11249 0.11964 0.12555 0.12635 0.12984 Eigenvalues --- 0.14973 0.15465 0.15660 0.16161 0.18211 Eigenvalues --- 0.18773 0.21501 0.24215 0.25407 0.27117 Eigenvalues --- 0.29104 0.30030 0.32510 0.33127 0.34064 Eigenvalues --- 0.34534 0.35900 0.39810 0.40391 0.40737 Eigenvalues --- 0.47214 0.50291 0.55326 0.63338 0.73714 Eigenvalues --- 1.44179 1.44246 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D5 1 -0.47914 -0.45872 -0.27082 -0.25251 -0.19584 D17 D9 D13 A20 A12 1 0.18471 -0.18162 0.16269 0.14823 0.14792 RFO step: Lambda0=3.707877995D-08 Lambda=-8.50380389D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205384 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02507 -0.00001 0.00000 -0.00001 -0.00001 2.02506 R2 2.61530 0.00005 0.00000 0.00003 0.00003 2.61533 R3 2.61070 0.00000 0.00000 -0.00002 -0.00002 2.61068 R4 2.02508 -0.00001 0.00000 -0.00002 -0.00002 2.02506 R5 2.61075 -0.00002 0.00000 0.00001 0.00001 2.61076 R6 2.02374 0.00002 0.00000 0.00001 0.00002 2.02375 R7 2.69623 -0.00008 0.00000 -0.00058 -0.00058 2.69565 R8 4.13689 0.00001 0.00000 0.00114 0.00114 4.13803 R9 4.65031 0.00000 0.00000 0.00084 0.00084 4.65115 R10 4.48065 0.00000 0.00000 -0.00083 -0.00083 4.47981 R11 2.02381 -0.00001 0.00000 -0.00007 -0.00007 2.02374 R12 2.69552 0.00018 0.00000 0.00142 0.00142 2.69695 R13 4.13924 0.00002 0.00000 -0.00212 -0.00212 4.13712 R14 4.65295 0.00000 0.00000 -0.00277 -0.00277 4.65018 R15 4.48087 0.00000 0.00000 -0.00023 -0.00023 4.48064 R16 2.15328 0.00001 0.00000 0.00001 0.00001 2.15330 R17 2.15329 -0.00001 0.00000 -0.00001 -0.00001 2.15328 R18 2.62890 0.00003 0.00000 0.00006 0.00006 2.62896 R19 2.24414 -0.00007 0.00000 -0.00024 -0.00024 2.24390 R20 2.81706 -0.00001 0.00000 0.00016 0.00016 2.81723 R21 2.62901 -0.00005 0.00000 -0.00011 -0.00011 2.62890 R22 2.24405 0.00001 0.00000 -0.00001 -0.00001 2.24404 R23 2.81736 0.00000 0.00000 -0.00030 -0.00030 2.81706 R24 2.01669 0.00002 0.00000 0.00007 0.00007 2.01677 R25 2.60980 -0.00004 0.00000 -0.00008 -0.00008 2.60972 R26 2.01678 0.00000 0.00000 -0.00010 -0.00010 2.01668 A1 2.08171 0.00001 0.00000 -0.00005 -0.00005 2.08166 A2 2.07990 0.00000 0.00000 -0.00004 -0.00004 2.07985 A3 2.10591 -0.00001 0.00000 0.00018 0.00018 2.10610 A4 2.08165 0.00000 0.00000 -0.00003 -0.00003 2.08161 A5 2.10605 0.00000 0.00000 0.00002 0.00002 2.10606 A6 2.07978 0.00000 0.00000 -0.00001 -0.00001 2.07977 A7 2.09914 0.00000 0.00000 -0.00006 -0.00006 2.09908 A8 2.10769 0.00000 0.00000 0.00006 0.00006 2.10775 A9 1.76717 0.00000 0.00000 0.00020 0.00020 1.76738 A10 2.21549 0.00000 0.00000 0.00012 0.00012 2.21562 A11 1.98486 0.00001 0.00000 0.00022 0.00022 1.98508 A12 1.29626 -0.00001 0.00000 -0.00189 -0.00189 1.29437 A13 1.83154 -0.00001 0.00000 0.00022 0.00022 1.83177 A14 1.54866 0.00000 0.00000 0.00114 0.00114 1.54981 A15 2.09912 0.00000 0.00000 0.00022 0.00022 2.09934 A16 2.10759 0.00001 0.00000 -0.00028 -0.00028 2.10731 A17 1.76759 -0.00001 0.00000 -0.00011 -0.00011 1.76748 A18 2.21565 0.00000 0.00000 0.00018 0.00018 2.21582 A19 1.98511 0.00000 0.00000 -0.00024 -0.00024 1.98487 A20 1.29407 0.00000 0.00000 0.00144 0.00144 1.29551 A21 1.83180 0.00001 0.00000 -0.00002 -0.00002 1.83177 A22 1.55026 0.00000 0.00000 -0.00085 -0.00085 1.54941 A23 2.14514 0.00000 0.00000 0.00003 0.00003 2.14517 A24 1.85080 -0.00001 0.00000 -0.00008 -0.00008 1.85072 A25 2.28719 0.00001 0.00000 0.00005 0.00005 2.28724 A26 2.14510 0.00001 0.00000 0.00004 0.00004 2.14513 A27 1.85089 -0.00001 0.00000 -0.00008 -0.00008 1.85081 A28 2.28714 0.00000 0.00000 0.00005 0.00005 2.28719 A29 1.93831 0.00001 0.00000 0.00003 0.00003 1.93834 A30 1.64708 0.00000 0.00000 0.00057 0.00057 1.64764 A31 1.89880 0.00002 0.00000 0.00061 0.00061 1.89941 A32 2.11439 0.00000 0.00000 0.00059 0.00059 2.11498 A33 1.37337 0.00000 0.00000 0.00028 0.00028 1.37365 A34 1.70117 0.00001 0.00000 -0.00028 -0.00028 1.70089 A35 2.09759 0.00000 0.00000 -0.00006 -0.00006 2.09753 A36 1.88208 -0.00001 0.00000 -0.00011 -0.00011 1.88197 A37 2.19885 0.00001 0.00000 -0.00011 -0.00011 2.19874 A38 1.64803 -0.00001 0.00000 -0.00058 -0.00058 1.64746 A39 1.89937 0.00000 0.00000 -0.00038 -0.00038 1.89899 A40 2.11535 -0.00001 0.00000 -0.00048 -0.00048 2.11487 A41 1.70024 0.00000 0.00000 0.00066 0.00066 1.70090 A42 1.37448 -0.00001 0.00000 -0.00115 -0.00115 1.37332 A43 1.88176 0.00002 0.00000 0.00016 0.00016 1.88192 A44 2.09745 -0.00002 0.00000 0.00021 0.00021 2.09767 A45 2.19878 0.00000 0.00000 0.00012 0.00012 2.19889 A46 3.15335 0.00000 0.00000 -0.00006 -0.00006 3.15329 A47 3.15331 0.00000 0.00000 0.00004 0.00004 3.15335 A48 3.13279 -0.00001 0.00000 -0.00019 -0.00019 3.13260 A49 3.15061 0.00000 0.00000 -0.00011 -0.00011 3.15051 D1 0.00012 0.00000 0.00000 -0.00016 -0.00016 -0.00004 D2 2.95062 0.00000 0.00000 -0.00032 -0.00032 2.95030 D3 -2.95070 0.00001 0.00000 -0.00069 -0.00069 -2.95139 D4 -0.00019 0.00001 0.00000 -0.00086 -0.00086 -0.00105 D5 2.77267 0.00001 0.00000 0.00013 0.00013 2.77280 D6 0.10550 -0.00001 0.00000 -0.00047 -0.00047 0.10503 D7 -1.90349 0.00000 0.00000 -0.00093 -0.00093 -1.90442 D8 -1.89357 0.00000 0.00000 -0.00248 -0.00248 -1.89606 D9 -0.55951 0.00000 0.00000 0.00067 0.00066 -0.55884 D10 3.05651 -0.00002 0.00000 0.00007 0.00007 3.05658 D11 1.04752 -0.00001 0.00000 -0.00040 -0.00040 1.04712 D12 1.05744 -0.00001 0.00000 -0.00195 -0.00195 1.05549 D13 0.55984 -0.00001 0.00000 0.00112 0.00112 0.56096 D14 -3.05580 -0.00001 0.00000 0.00033 0.00033 -3.05547 D15 -1.04623 0.00000 0.00000 0.00007 0.00008 -1.04615 D16 -1.05413 -0.00001 0.00000 -0.00116 -0.00116 -1.05529 D17 -2.77264 -0.00001 0.00000 0.00096 0.00096 -2.77168 D18 -0.10509 0.00000 0.00000 0.00016 0.00016 -0.10493 D19 1.90448 0.00001 0.00000 -0.00009 -0.00009 1.90439 D20 1.89658 0.00000 0.00000 -0.00133 -0.00133 1.89525 D21 1.02152 0.00002 0.00000 0.00270 0.00270 1.02422 D22 -0.90751 0.00000 0.00000 0.00283 0.00283 -0.90468 D23 -1.18383 0.00003 0.00000 0.00243 0.00243 -1.18140 D24 -3.11286 0.00001 0.00000 0.00257 0.00257 -3.11029 D25 -1.02514 0.00001 0.00000 0.00220 0.00220 -1.02293 D26 0.90375 0.00000 0.00000 0.00243 0.00243 0.90618 D27 1.18041 0.00002 0.00000 0.00182 0.00182 1.18224 D28 3.10930 0.00001 0.00000 0.00205 0.00205 3.11135 D29 -2.95977 0.00000 0.00000 -0.00028 -0.00028 -2.96005 D30 0.19180 0.00000 0.00000 -0.00002 -0.00002 0.19178 D31 1.82923 0.00002 0.00000 0.00176 0.00176 1.83099 D32 1.81853 0.00001 0.00000 0.00081 0.00080 1.81933 D33 -2.80739 0.00000 0.00000 0.00151 0.00151 -2.80588 D34 -0.11412 0.00000 0.00000 0.00092 0.00092 -0.11320 D35 -1.30125 0.00002 0.00000 0.00205 0.00205 -1.29920 D36 -1.31196 0.00001 0.00000 0.00109 0.00109 -1.31086 D37 0.34531 0.00000 0.00000 0.00180 0.00180 0.34711 D38 3.03858 0.00000 0.00000 0.00121 0.00121 3.03979 D39 2.96076 0.00000 0.00000 -0.00136 -0.00136 2.95940 D40 -0.19132 0.00000 0.00000 -0.00081 -0.00081 -0.19213 D41 -1.83149 0.00000 0.00000 0.00197 0.00197 -1.82952 D42 -1.81898 -0.00001 0.00000 0.00068 0.00068 -1.81831 D43 0.11276 0.00000 0.00000 0.00138 0.00138 0.11413 D44 2.80494 0.00001 0.00000 0.00238 0.00238 2.80732 D45 1.29842 0.00000 0.00000 0.00259 0.00259 1.30102 D46 1.31094 -0.00001 0.00000 0.00130 0.00130 1.31223 D47 -3.04051 0.00000 0.00000 0.00200 0.00200 -3.03851 D48 -0.34832 0.00002 0.00000 0.00300 0.00300 -0.34532 D49 0.00199 0.00000 0.00000 -0.00296 -0.00296 -0.00096 D50 0.43729 0.00000 0.00000 -0.00237 -0.00238 0.43491 D51 -1.76526 0.00000 0.00000 -0.00222 -0.00222 -1.76748 D52 1.85896 -0.00001 0.00000 -0.00333 -0.00333 1.85563 D53 -0.43398 0.00000 0.00000 -0.00260 -0.00260 -0.43658 D54 0.00131 0.00001 0.00000 -0.00202 -0.00202 -0.00070 D55 -2.20124 0.00000 0.00000 -0.00186 -0.00186 -2.20310 D56 1.42298 0.00000 0.00000 -0.00297 -0.00297 1.42001 D57 1.76808 0.00000 0.00000 -0.00212 -0.00212 1.76596 D58 2.20337 0.00000 0.00000 -0.00154 -0.00154 2.20183 D59 0.00082 0.00000 0.00000 -0.00139 -0.00139 -0.00056 D60 -2.65814 -0.00001 0.00000 -0.00249 -0.00249 -2.66064 D61 -1.85495 0.00000 0.00000 -0.00274 -0.00274 -1.85769 D62 -1.41965 0.00000 0.00000 -0.00216 -0.00216 -1.42181 D63 2.66098 0.00000 0.00000 -0.00200 -0.00200 2.65898 D64 0.00201 -0.00001 0.00000 -0.00311 -0.00311 -0.00110 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009711 0.001800 NO RMS Displacement 0.002054 0.001200 NO Predicted change in Energy=-4.066586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695341 -1.194166 0.672694 2 1 0 1.220138 -1.627019 1.500693 3 6 0 -0.688599 -1.186261 0.678227 4 1 0 -1.211625 -1.613175 1.510420 5 6 0 1.400510 -0.462107 -0.262933 6 1 0 0.998289 -0.309377 -1.243631 7 6 0 -1.392789 -0.445139 -0.251043 8 1 0 -0.997800 -0.297427 -1.235434 9 6 0 -2.815269 -0.351710 -0.183125 10 7 0 -3.951762 -0.278369 -0.145598 11 6 0 2.823869 -0.385672 -0.207767 12 7 0 3.961444 -0.326010 -0.180395 13 6 0 -1.122270 1.558060 1.601136 14 6 0 1.171474 1.545875 1.589851 15 8 0 0.027544 1.388894 2.365796 16 8 0 2.261007 1.625041 2.055461 17 8 0 -2.206281 1.648118 2.077350 18 6 0 -0.672663 1.576901 0.179861 19 1 0 -1.301011 1.992331 -0.576162 20 6 0 0.708305 1.569083 0.173097 21 1 0 1.333978 1.976518 -0.589403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071613 0.000000 3 C 1.383974 2.124616 0.000000 4 H 2.124588 2.431822 1.071614 0.000000 5 C 1.381511 2.121304 2.403031 3.360505 0.000000 6 H 2.132354 3.052329 2.703342 3.764095 1.070923 7 C 2.403044 3.360477 1.381553 2.121292 2.793376 8 H 2.704038 3.764765 2.132541 3.052316 2.593216 9 C 3.710329 4.554796 2.441542 2.651615 4.217980 10 N 4.806647 5.592645 3.485856 3.468783 5.356711 11 C 2.441210 2.651741 3.709900 4.554574 1.426477 12 N 3.485525 3.468925 4.806263 5.592521 2.565875 13 C 3.426436 3.954958 2.927649 3.173790 3.730985 14 C 2.928431 3.174520 3.428629 3.957912 2.741763 15 O 3.159865 3.356548 3.161039 3.358516 3.495920 16 O 3.508743 3.459345 4.301205 4.779360 3.235984 17 O 4.297796 4.774872 3.506366 3.456411 4.789459 18 C 3.129399 3.948721 2.807790 3.498207 2.941372 19 H 3.962175 4.875368 3.471597 4.166712 3.663414 20 C 2.808080 3.498507 3.130242 3.949852 2.189750 21 H 3.471885 4.167366 3.962433 4.875987 2.461281 6 7 8 9 10 6 H 0.000000 7 C 2.592473 0.000000 8 H 1.996141 1.070916 0.000000 9 C 3.958496 1.427162 2.100832 0.000000 10 N 5.070468 2.566569 3.148651 1.139475 0.000000 11 C 2.100375 4.217299 3.958414 5.639294 6.776766 12 N 3.148179 5.356024 5.070308 6.776762 7.913426 13 C 4.009587 2.741633 3.391822 3.114009 3.798628 14 C 3.391249 3.732087 4.010704 4.757982 5.708520 15 O 4.105415 3.496980 4.106564 4.196223 4.992168 16 O 4.027459 4.791224 5.014548 5.889600 6.860476 17 O 5.012980 3.234951 4.027420 3.078949 3.420461 18 C 2.894210 2.189271 2.371051 2.905523 3.781593 19 H 3.321168 2.460769 2.401993 2.818152 3.516809 20 C 2.370615 2.941357 2.894583 4.028885 5.023034 21 H 2.401253 3.662536 3.320447 4.775140 5.763725 11 12 13 14 15 11 C 0.000000 12 N 1.139467 0.000000 13 C 4.756284 5.706813 0.000000 14 C 3.113313 3.797586 2.293804 0.000000 15 O 4.194251 4.989945 1.391184 1.391153 0.000000 16 O 3.079282 3.420107 3.414302 1.187494 2.267251 17 O 5.887314 6.858237 1.187422 3.414284 2.267239 18 C 4.028360 5.022529 1.490813 2.321610 2.303030 19 H 4.775484 5.764093 2.227367 3.317246 3.283947 20 C 2.905466 3.781434 2.321728 1.490724 2.303005 21 H 2.818752 3.517456 3.317638 2.227333 3.284094 16 17 18 19 20 16 O 0.000000 17 O 4.467401 0.000000 18 C 3.482328 2.440804 0.000000 19 H 4.443907 2.824734 1.067227 0.000000 20 C 2.440760 3.482418 1.381006 2.185836 0.000000 21 H 2.824575 4.444419 2.185880 2.635071 1.067182 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.691090 -1.270651 -1.033648 2 1 0 -1.214739 -1.065481 -1.945817 3 6 0 0.692884 -1.270850 -1.033242 4 1 0 1.217083 -1.065863 -1.945137 5 6 0 -1.396154 -1.307329 0.153833 6 1 0 -0.997315 -1.824305 1.002679 7 6 0 1.397222 -1.306491 0.154751 8 1 0 0.998827 -1.824034 1.003451 9 6 0 2.820485 -1.201357 0.162422 10 7 0 3.957525 -1.129128 0.180523 11 6 0 -2.818808 -1.203234 0.161247 12 7 0 -3.955900 -1.131889 0.179051 13 6 0 1.145987 1.420571 0.026039 14 6 0 -1.147817 1.420243 0.027575 15 8 0 -0.001452 1.791256 -0.667770 16 8 0 -2.234867 1.788162 -0.277545 17 8 0 2.232533 1.788243 -0.280890 18 6 0 0.690364 0.523656 1.126255 19 1 0 1.317775 0.350728 1.972084 20 6 0 -0.690642 0.523109 1.126846 21 1 0 -1.317295 0.348783 1.972893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1149357 0.5136021 0.3989870 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.6805316860 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.544196793 A.U. after 11 cycles Convg = 0.8606D-08 -V/T = 2.0021 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 0.000005356 -0.000092974 -0.000043668 2 1 0.000001095 0.000002209 0.000000960 3 6 0.000018812 0.000034861 0.000047165 4 1 0.000000283 0.000018404 0.000009231 5 6 -0.000131237 0.000013154 0.000004880 6 1 -0.000000745 -0.000022596 -0.000020581 7 6 -0.000364621 -0.000036741 0.000013460 8 1 0.000020508 0.000021579 -0.000010703 9 6 0.000329333 -0.000011202 -0.000027811 10 7 0.000026332 -0.000005212 -0.000000899 11 6 0.000117975 0.000008089 0.000012473 12 7 0.000006652 0.000000057 -0.000000468 13 6 0.000154353 0.000010623 -0.000052319 14 6 0.000010817 0.000023152 -0.000001003 15 8 -0.000025323 0.000005750 0.000019171 16 8 0.000043133 -0.000023099 0.000012659 17 8 -0.000146653 0.000007705 0.000064245 18 6 -0.000025952 0.000019678 -0.000049305 19 1 -0.000006398 0.000000843 0.000006574 20 6 -0.000048968 -0.000010950 0.000017856 21 1 0.000015248 0.000036668 -0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364621 RMS 0.000075332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000356936 RMS 0.000036255 Search for a saddle point. Step number 31 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 18 19 20 21 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05291 0.00068 0.00775 0.00953 0.01177 Eigenvalues --- 0.01467 0.01492 0.01689 0.02060 0.02305 Eigenvalues --- 0.02373 0.02472 0.02586 0.03583 0.03686 Eigenvalues --- 0.03753 0.04240 0.05318 0.05889 0.06769 Eigenvalues --- 0.08171 0.09136 0.09659 0.10019 0.10455 Eigenvalues --- 0.11248 0.11967 0.12562 0.12671 0.12985 Eigenvalues --- 0.14972 0.15468 0.15669 0.16170 0.18367 Eigenvalues --- 0.18808 0.21501 0.24245 0.26261 0.27989 Eigenvalues --- 0.29265 0.30049 0.32553 0.33192 0.34080 Eigenvalues --- 0.34540 0.36183 0.39819 0.40393 0.40740 Eigenvalues --- 0.47228 0.50332 0.55335 0.63404 0.74213 Eigenvalues --- 1.44185 1.44248 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D5 1 -0.47388 -0.46100 -0.26392 -0.25346 -0.19605 D9 D17 D13 A12 A20 1 -0.18958 0.17709 0.15895 0.15173 0.15012 RFO step: Lambda0=2.857937834D-09 Lambda=-1.33436641D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00280673 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02506 0.00000 0.00000 0.00001 0.00001 2.02506 R2 2.61533 -0.00001 0.00000 -0.00003 -0.00003 2.61530 R3 2.61068 0.00001 0.00000 0.00002 0.00002 2.61070 R4 2.02506 0.00000 0.00000 0.00002 0.00002 2.02508 R5 2.61076 0.00002 0.00000 0.00012 0.00012 2.61088 R6 2.02375 0.00001 0.00000 0.00005 0.00005 2.02380 R7 2.69565 0.00013 0.00000 0.00092 0.00092 2.69657 R8 4.13803 0.00002 0.00000 0.00196 0.00196 4.13999 R9 4.65115 0.00002 0.00000 0.00081 0.00081 4.65195 R10 4.47981 0.00001 0.00000 -0.00013 -0.00013 4.47969 R11 2.02374 0.00002 0.00000 0.00026 0.00027 2.02400 R12 2.69695 -0.00036 0.00000 -0.00277 -0.00277 2.69418 R13 4.13712 0.00001 0.00000 -0.00192 -0.00192 4.13521 R14 4.65018 0.00001 0.00000 -0.00342 -0.00342 4.64676 R15 4.48064 0.00000 0.00000 -0.00147 -0.00147 4.47916 R16 2.15330 -0.00003 0.00000 -0.00005 -0.00005 2.15325 R17 2.15328 0.00001 0.00000 0.00002 0.00002 2.15330 R18 2.62896 0.00001 0.00000 -0.00021 -0.00021 2.62875 R19 2.24390 0.00016 0.00000 0.00048 0.00048 2.24438 R20 2.81723 0.00002 0.00000 0.00042 0.00042 2.81765 R21 2.62890 0.00003 0.00000 0.00044 0.00044 2.62933 R22 2.24404 0.00004 0.00000 0.00006 0.00006 2.24410 R23 2.81706 0.00003 0.00000 -0.00009 -0.00009 2.81697 R24 2.01677 -0.00001 0.00000 -0.00003 -0.00003 2.01674 R25 2.60972 0.00000 0.00000 -0.00014 -0.00014 2.60958 R26 2.01668 0.00001 0.00000 0.00005 0.00005 2.01673 A1 2.08166 0.00001 0.00000 -0.00005 -0.00005 2.08161 A2 2.07985 0.00000 0.00000 -0.00010 -0.00010 2.07976 A3 2.10610 -0.00001 0.00000 -0.00007 -0.00007 2.10603 A4 2.08161 0.00000 0.00000 0.00018 0.00018 2.08179 A5 2.10606 0.00000 0.00000 0.00003 0.00003 2.10609 A6 2.07977 0.00000 0.00000 -0.00007 -0.00007 2.07971 A7 2.09908 0.00000 0.00000 0.00003 0.00003 2.09911 A8 2.10775 -0.00001 0.00000 -0.00022 -0.00022 2.10753 A9 1.76738 0.00002 0.00000 0.00100 0.00100 1.76838 A10 2.21562 0.00002 0.00000 0.00097 0.00096 2.21658 A11 1.98508 0.00001 0.00000 0.00006 0.00006 1.98514 A12 1.29437 0.00000 0.00000 -0.00236 -0.00236 1.29201 A13 1.83177 0.00000 0.00000 0.00021 0.00021 1.83198 A14 1.54981 -0.00001 0.00000 0.00141 0.00141 1.55122 A15 2.09934 0.00000 0.00000 -0.00036 -0.00036 2.09898 A16 2.10731 0.00001 0.00000 0.00059 0.00059 2.10790 A17 1.76748 0.00001 0.00000 -0.00045 -0.00045 1.76702 A18 2.21582 0.00001 0.00000 -0.00012 -0.00013 2.21570 A19 1.98487 0.00000 0.00000 0.00025 0.00025 1.98512 A20 1.29551 -0.00001 0.00000 0.00135 0.00135 1.29686 A21 1.83177 -0.00001 0.00000 -0.00072 -0.00072 1.83105 A22 1.54941 -0.00001 0.00000 -0.00204 -0.00204 1.54737 A23 2.14517 0.00000 0.00000 -0.00001 -0.00001 2.14516 A24 1.85072 0.00001 0.00000 0.00025 0.00025 1.85097 A25 2.28724 0.00000 0.00000 -0.00025 -0.00025 2.28699 A26 2.14513 0.00001 0.00000 0.00002 0.00002 2.14516 A27 1.85081 -0.00001 0.00000 -0.00019 -0.00019 1.85062 A28 2.28719 0.00000 0.00000 0.00017 0.00017 2.28736 A29 1.93834 0.00000 0.00000 -0.00003 -0.00003 1.93830 A30 1.64764 0.00001 0.00000 0.00136 0.00136 1.64900 A31 1.89941 -0.00001 0.00000 0.00021 0.00021 1.89962 A32 2.11498 0.00001 0.00000 0.00155 0.00155 2.11653 A33 1.37365 0.00000 0.00000 0.00050 0.00050 1.37415 A34 1.70089 -0.00001 0.00000 -0.00148 -0.00148 1.69941 A35 2.09753 0.00000 0.00000 -0.00005 -0.00005 2.09748 A36 1.88197 -0.00001 0.00000 -0.00028 -0.00028 1.88169 A37 2.19874 0.00001 0.00000 0.00012 0.00012 2.19886 A38 1.64746 0.00000 0.00000 -0.00041 -0.00041 1.64705 A39 1.89899 0.00000 0.00000 -0.00019 -0.00020 1.89879 A40 2.11487 0.00000 0.00000 -0.00038 -0.00038 2.11449 A41 1.70090 -0.00001 0.00000 0.00130 0.00130 1.70220 A42 1.37332 0.00000 0.00000 -0.00198 -0.00198 1.37134 A43 1.88192 0.00001 0.00000 0.00034 0.00034 1.88226 A44 2.09767 -0.00001 0.00000 -0.00006 -0.00006 2.09761 A45 2.19889 0.00000 0.00000 0.00026 0.00027 2.19916 A46 3.15329 0.00001 0.00000 0.00007 0.00007 3.15336 A47 3.15335 0.00000 0.00000 -0.00002 -0.00002 3.15333 A48 3.13260 0.00001 0.00000 -0.00004 -0.00004 3.13256 A49 3.15051 0.00000 0.00000 -0.00018 -0.00018 3.15033 D1 -0.00004 0.00000 0.00000 -0.00013 -0.00013 -0.00017 D2 2.95030 0.00001 0.00000 0.00070 0.00070 2.95100 D3 -2.95139 0.00001 0.00000 0.00122 0.00122 -2.95017 D4 -0.00105 0.00002 0.00000 0.00204 0.00204 0.00100 D5 2.77280 0.00000 0.00000 -0.00062 -0.00062 2.77218 D6 0.10503 0.00001 0.00000 -0.00031 -0.00031 0.10472 D7 -1.90442 0.00000 0.00000 -0.00122 -0.00122 -1.90564 D8 -1.89606 0.00001 0.00000 -0.00329 -0.00329 -1.89935 D9 -0.55884 -0.00002 0.00000 -0.00196 -0.00196 -0.56080 D10 3.05658 -0.00001 0.00000 -0.00165 -0.00165 3.05492 D11 1.04712 -0.00001 0.00000 -0.00256 -0.00256 1.04456 D12 1.05549 -0.00001 0.00000 -0.00463 -0.00463 1.05085 D13 0.56096 -0.00002 0.00000 -0.00238 -0.00238 0.55858 D14 -3.05547 -0.00001 0.00000 -0.00116 -0.00116 -3.05663 D15 -1.04615 -0.00001 0.00000 -0.00212 -0.00212 -1.04827 D16 -1.05529 -0.00001 0.00000 -0.00391 -0.00391 -1.05920 D17 -2.77168 -0.00001 0.00000 -0.00153 -0.00153 -2.77321 D18 -0.10493 0.00000 0.00000 -0.00031 -0.00031 -0.10524 D19 1.90439 0.00000 0.00000 -0.00127 -0.00127 1.90312 D20 1.89525 -0.00001 0.00000 -0.00306 -0.00306 1.89219 D21 1.02422 0.00000 0.00000 0.00397 0.00397 1.02819 D22 -0.90468 -0.00001 0.00000 0.00381 0.00381 -0.90087 D23 -1.18140 0.00001 0.00000 0.00365 0.00365 -1.17775 D24 -3.11029 -0.00001 0.00000 0.00348 0.00348 -3.10681 D25 -1.02293 0.00000 0.00000 0.00324 0.00324 -1.01969 D26 0.90618 -0.00001 0.00000 0.00353 0.00353 0.90970 D27 1.18224 0.00001 0.00000 0.00337 0.00337 1.18561 D28 3.11135 0.00000 0.00000 0.00365 0.00365 3.11500 D29 -2.96005 -0.00001 0.00000 -0.00215 -0.00215 -2.96220 D30 0.19178 0.00000 0.00000 -0.00099 -0.00099 0.19079 D31 1.83099 -0.00001 0.00000 0.00247 0.00247 1.83346 D32 1.81933 -0.00001 0.00000 0.00055 0.00055 1.81988 D33 -2.80588 0.00000 0.00000 0.00218 0.00218 -2.80371 D34 -0.11320 0.00000 0.00000 0.00179 0.00179 -0.11141 D35 -1.29920 0.00000 0.00000 0.00376 0.00376 -1.29544 D36 -1.31086 0.00000 0.00000 0.00184 0.00183 -1.30903 D37 0.34711 0.00000 0.00000 0.00346 0.00346 0.35057 D38 3.03979 0.00001 0.00000 0.00308 0.00308 3.04287 D39 2.95940 0.00001 0.00000 -0.00057 -0.00057 2.95882 D40 -0.19213 0.00001 0.00000 -0.00010 -0.00010 -0.19223 D41 -1.82952 -0.00001 0.00000 0.00157 0.00157 -1.82795 D42 -1.81831 -0.00001 0.00000 -0.00045 -0.00045 -1.81876 D43 0.11413 -0.00001 0.00000 0.00128 0.00128 0.11542 D44 2.80732 0.00000 0.00000 0.00246 0.00246 2.80978 D45 1.30102 -0.00001 0.00000 0.00209 0.00210 1.30311 D46 1.31223 -0.00001 0.00000 0.00007 0.00007 1.31230 D47 -3.03851 -0.00001 0.00000 0.00180 0.00180 -3.03671 D48 -0.34532 -0.00001 0.00000 0.00298 0.00298 -0.34234 D49 -0.00096 0.00001 0.00000 -0.00379 -0.00379 -0.00476 D50 0.43491 0.00000 0.00000 -0.00304 -0.00304 0.43187 D51 -1.76748 0.00000 0.00000 -0.00339 -0.00339 -1.77088 D52 1.85563 0.00000 0.00000 -0.00456 -0.00456 1.85107 D53 -0.43658 0.00000 0.00000 -0.00319 -0.00319 -0.43977 D54 -0.00070 0.00000 0.00000 -0.00244 -0.00244 -0.00314 D55 -2.20310 0.00000 0.00000 -0.00279 -0.00279 -2.20589 D56 1.42001 0.00000 0.00000 -0.00396 -0.00395 1.41606 D57 1.76596 0.00001 0.00000 -0.00229 -0.00229 1.76367 D58 2.20183 0.00001 0.00000 -0.00154 -0.00154 2.20029 D59 -0.00056 0.00000 0.00000 -0.00189 -0.00189 -0.00245 D60 -2.66064 0.00001 0.00000 -0.00305 -0.00305 -2.66369 D61 -1.85769 0.00001 0.00000 -0.00276 -0.00276 -1.86045 D62 -1.42181 0.00000 0.00000 -0.00201 -0.00201 -1.42382 D63 2.65898 0.00000 0.00000 -0.00236 -0.00236 2.65662 D64 -0.00110 0.00000 0.00000 -0.00352 -0.00352 -0.00462 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.011948 0.001800 NO RMS Displacement 0.002807 0.001200 NO Predicted change in Energy=-6.656104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694119 -1.195470 0.672559 2 1 0 1.218274 -1.628974 1.500629 3 6 0 -0.689798 -1.186062 0.677886 4 1 0 -1.213582 -1.612542 1.509837 5 6 0 1.400157 -0.462809 -0.261961 6 1 0 0.999030 -0.309753 -1.243085 7 6 0 -1.393114 -0.444725 -0.251971 8 1 0 -0.996460 -0.296402 -1.235754 9 6 0 -2.814157 -0.350493 -0.185866 10 7 0 -3.950625 -0.276403 -0.149825 11 6 0 2.823942 -0.386466 -0.205080 12 7 0 3.961503 -0.327084 -0.176202 13 6 0 -1.120566 1.556143 1.603756 14 6 0 1.173242 1.548870 1.587597 15 8 0 0.031064 1.390145 2.366176 16 8 0 2.263544 1.631364 2.050901 17 8 0 -2.204247 1.642230 2.082081 18 6 0 -0.674010 1.576074 0.181301 19 1 0 -1.304285 1.991559 -0.573065 20 6 0 0.706873 1.569594 0.171906 21 1 0 1.330926 1.975593 -0.592723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071617 0.000000 3 C 1.383959 2.124574 0.000000 4 H 2.124690 2.431929 1.071624 0.000000 5 C 1.381524 2.121260 2.402981 3.360474 0.000000 6 H 2.132406 3.052274 2.703735 3.764503 1.070950 7 C 2.403106 3.360565 1.381618 2.121319 2.793348 8 H 2.703338 3.764118 2.132499 3.052480 2.592245 9 C 3.709297 4.554039 2.440726 2.651417 4.216497 10 N 4.805689 5.592044 3.485051 3.468594 5.355202 11 C 2.441492 2.651686 3.710168 4.554756 1.426964 12 N 3.485726 3.468715 4.806444 5.592552 2.566373 13 C 3.425141 3.952946 2.926173 3.171441 3.729761 14 C 2.932279 3.179353 3.431960 3.962007 2.742117 15 O 3.161232 3.357636 3.163354 3.361337 3.494990 16 O 3.514813 3.467736 4.306424 4.786030 3.237334 17 O 4.294162 4.769959 3.502079 3.449988 4.787218 18 C 3.129628 3.948885 2.806464 3.496200 2.942056 19 H 3.962620 4.875630 3.469834 4.163682 3.665340 20 C 2.810053 3.501125 3.130551 3.950215 2.190787 21 H 3.473054 4.169858 3.961545 4.875448 2.461707 6 7 8 9 10 6 H 0.000000 7 C 2.592851 0.000000 8 H 1.995547 1.071057 0.000000 9 C 3.957241 1.425697 2.099812 0.000000 10 N 5.069064 2.565078 3.147496 1.139451 0.000000 11 C 2.100867 4.217719 3.958013 5.638246 6.775686 12 N 3.148775 5.356445 5.070008 6.775707 7.912334 13 C 4.009833 2.742532 3.392660 3.115487 3.800329 14 C 3.390810 3.734250 4.010480 4.759422 5.710015 15 O 4.105286 3.499961 4.107815 4.199764 4.996147 16 O 4.027068 4.794217 5.014580 5.891853 6.862847 17 O 5.012778 3.234365 4.028036 3.080019 3.422337 18 C 2.895562 2.188256 2.370271 2.902878 3.778561 19 H 3.324188 2.458957 2.401807 2.813333 3.510825 20 C 2.370549 2.940595 2.892194 4.026460 5.020309 21 H 2.399153 3.659843 3.315445 4.770526 5.758683 11 12 13 14 15 11 C 0.000000 12 N 1.139476 0.000000 13 C 4.754446 5.704579 0.000000 14 C 3.111916 3.795338 2.293877 0.000000 15 O 4.191404 4.986071 1.391076 1.391384 0.000000 16 O 3.078170 3.417392 3.414352 1.187524 2.267499 17 O 5.884675 6.855255 1.187674 3.414772 2.267350 18 C 4.029456 5.023723 1.491036 2.321799 2.303341 19 H 4.778354 5.767333 2.227530 3.317013 3.283899 20 C 2.906935 3.783013 2.321618 1.490675 2.302985 21 H 2.821114 3.520759 3.318173 2.227275 3.284429 16 17 18 19 20 16 O 0.000000 17 O 4.467914 0.000000 18 C 3.482483 2.441100 0.000000 19 H 4.443461 2.825201 1.067212 0.000000 20 C 2.440833 3.482623 1.380930 2.185816 0.000000 21 H 2.824362 4.445577 2.185977 2.635333 1.067209 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.687959 -1.272777 -1.034274 2 1 0 -1.211327 -1.068743 -1.946863 3 6 0 0.695997 -1.270331 -1.032921 4 1 0 1.220597 -1.064620 -1.944434 5 6 0 -1.393689 -1.309021 0.152840 6 1 0 -0.995227 -1.825487 1.002207 7 6 0 1.399655 -1.305268 0.155572 8 1 0 1.000317 -1.822350 1.004287 9 6 0 2.821354 -1.199003 0.164957 10 7 0 3.958284 -1.125818 0.184526 11 6 0 -2.816884 -1.205563 0.159059 12 7 0 -3.954040 -1.134799 0.175671 13 6 0 1.143169 1.421999 0.022485 14 6 0 -1.150690 1.419599 0.031207 15 8 0 -0.006602 1.792281 -0.667449 16 8 0 -2.238972 1.787287 -0.269893 17 8 0 2.228901 1.789247 -0.288780 18 6 0 0.691795 0.524684 1.124426 19 1 0 1.321450 0.353650 1.968952 20 6 0 -0.689127 0.521844 1.128071 21 1 0 -1.313860 0.344363 1.974914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1146047 0.5136889 0.3989920 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.6599848395 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.544194951 A.U. after 12 cycles Convg = 0.4442D-08 -V/T = 2.0021 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 0.000059853 0.000178239 0.000092256 2 1 -0.000006150 0.000004169 0.000005263 3 6 -0.000054489 -0.000109200 -0.000112408 4 1 0.000005492 -0.000004688 -0.000004039 5 6 0.000206994 -0.000071672 -0.000042554 6 1 0.000027465 -0.000008272 0.000008714 7 6 0.000734363 -0.000047629 -0.000025267 8 1 -0.000022213 -0.000050782 0.000060498 9 6 -0.000674112 0.000025654 0.000045923 10 7 -0.000056929 0.000006860 0.000003267 11 6 -0.000231263 -0.000039278 -0.000034107 12 7 -0.000019540 0.000004097 -0.000004093 13 6 -0.000262837 -0.000096906 0.000105847 14 6 -0.000023835 0.000015693 0.000015063 15 8 0.000008825 0.000034144 -0.000050695 16 8 -0.000069621 -0.000052798 -0.000019246 17 8 0.000287022 0.000046474 -0.000126501 18 6 0.000027729 0.000092072 0.000052106 19 1 -0.000007874 0.000002489 -0.000014737 20 6 0.000095549 -0.000018681 0.000001157 21 1 -0.000024429 0.000090014 0.000043555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734363 RMS 0.000150326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000733084 RMS 0.000073631 Search for a saddle point. Step number 32 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 18 19 20 21 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05220 -0.00072 0.00799 0.01034 0.01189 Eigenvalues --- 0.01410 0.01483 0.01773 0.02106 0.02312 Eigenvalues --- 0.02384 0.02461 0.02599 0.03571 0.03684 Eigenvalues --- 0.03772 0.04229 0.05378 0.05890 0.06780 Eigenvalues --- 0.08178 0.09126 0.09691 0.10043 0.10459 Eigenvalues --- 0.11260 0.11971 0.12565 0.12672 0.12988 Eigenvalues --- 0.14987 0.15474 0.15686 0.16189 0.18420 Eigenvalues --- 0.18819 0.21500 0.24250 0.26417 0.28561 Eigenvalues --- 0.29599 0.30061 0.32595 0.33286 0.34098 Eigenvalues --- 0.34543 0.36364 0.39822 0.40397 0.40741 Eigenvalues --- 0.47236 0.50388 0.55360 0.63456 0.74396 Eigenvalues --- 1.44191 1.44249 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D5 1 -0.46981 -0.45852 -0.24954 -0.23822 -0.19343 D9 D17 D13 A12 A20 1 -0.18112 0.17749 0.17306 0.16016 0.15522 RFO step: Lambda0=2.062229376D-08 Lambda=-7.18132734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09656011 RMS(Int)= 0.00432956 Iteration 2 RMS(Cart)= 0.00521588 RMS(Int)= 0.00147853 Iteration 3 RMS(Cart)= 0.00001278 RMS(Int)= 0.00147851 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00147851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02506 0.00000 0.00000 -0.00025 -0.00025 2.02481 R2 2.61530 0.00003 0.00000 -0.00053 0.00061 2.61592 R3 2.61070 -0.00003 0.00000 0.00416 0.00491 2.61561 R4 2.02508 0.00000 0.00000 0.00011 0.00011 2.02519 R5 2.61088 -0.00004 0.00000 0.00068 0.00108 2.61196 R6 2.02380 -0.00002 0.00000 0.00252 0.00433 2.02813 R7 2.69657 -0.00025 0.00000 0.01574 0.01574 2.71231 R8 4.13999 0.00000 0.00000 -0.06188 -0.06303 4.07695 R9 4.65195 0.00002 0.00000 -0.04602 -0.04517 4.60678 R10 4.47969 0.00002 0.00000 0.01904 0.01707 4.49676 R11 2.02400 -0.00005 0.00000 0.00291 0.00386 2.02786 R12 2.69418 0.00073 0.00000 -0.04469 -0.04469 2.64949 R13 4.13521 0.00003 0.00000 0.07919 0.07950 4.21470 R14 4.64676 0.00003 0.00000 0.12085 0.12143 4.76819 R15 4.47916 0.00001 0.00000 0.01130 0.00975 4.48891 R16 2.15325 0.00006 0.00000 -0.00060 -0.00060 2.15265 R17 2.15330 -0.00002 0.00000 0.00018 0.00018 2.15348 R18 2.62875 -0.00005 0.00000 0.01177 0.01181 2.64056 R19 2.24438 -0.00031 0.00000 0.00597 0.00597 2.25035 R20 2.81765 -0.00005 0.00000 -0.00617 -0.00624 2.81141 R21 2.62933 -0.00005 0.00000 -0.00590 -0.00572 2.62362 R22 2.24410 -0.00008 0.00000 0.00277 0.00277 2.24686 R23 2.81697 -0.00004 0.00000 0.00931 0.00932 2.82629 R24 2.01674 0.00001 0.00000 -0.00042 0.00020 2.01694 R25 2.60958 0.00002 0.00000 0.00191 0.00067 2.61025 R26 2.01673 -0.00001 0.00000 0.00400 0.00527 2.02201 A1 2.08161 -0.00001 0.00000 0.00474 0.00425 2.08586 A2 2.07976 0.00000 0.00000 0.00020 0.00018 2.07994 A3 2.10603 0.00002 0.00000 -0.00790 -0.00787 2.09816 A4 2.08179 0.00000 0.00000 0.00102 0.00077 2.08256 A5 2.10609 -0.00001 0.00000 0.00000 -0.00013 2.10596 A6 2.07971 0.00001 0.00000 0.00111 0.00116 2.08087 A7 2.09911 0.00002 0.00000 -0.00157 0.00100 2.10011 A8 2.10753 0.00001 0.00000 -0.00275 -0.00325 2.10428 A9 1.76838 -0.00002 0.00000 -0.01099 -0.01192 1.75646 A10 2.21658 -0.00003 0.00000 -0.00625 -0.01283 2.20375 A11 1.98514 -0.00003 0.00000 0.00153 -0.00024 1.98490 A12 1.29201 0.00001 0.00000 0.08956 0.09004 1.38205 A13 1.83198 0.00001 0.00000 -0.01848 -0.01773 1.81425 A14 1.55122 0.00001 0.00000 -0.06488 -0.06297 1.48825 A15 2.09898 -0.00001 0.00000 -0.00987 -0.00817 2.09081 A16 2.10790 -0.00001 0.00000 0.00732 0.00720 2.11510 A17 1.76702 -0.00001 0.00000 0.01372 0.01279 1.77981 A18 2.21570 -0.00001 0.00000 0.00202 -0.00227 2.21342 A19 1.98512 0.00001 0.00000 0.00467 0.00323 1.98834 A20 1.29686 0.00001 0.00000 -0.06463 -0.06436 1.23250 A21 1.83105 0.00002 0.00000 0.00949 0.01066 1.84171 A22 1.54737 0.00002 0.00000 0.05020 0.05121 1.59858 A23 2.14516 0.00001 0.00000 -0.00240 -0.00194 2.14322 A24 1.85097 -0.00001 0.00000 -0.00310 -0.00419 1.84678 A25 2.28699 0.00000 0.00000 0.00573 0.00618 2.29317 A26 2.14516 -0.00002 0.00000 0.00479 0.00515 2.15030 A27 1.85062 0.00001 0.00000 0.00132 0.00053 1.85115 A28 2.28736 0.00001 0.00000 -0.00618 -0.00577 2.28158 A29 1.93830 0.00001 0.00000 -0.00438 -0.00440 1.93390 A30 1.64900 -0.00001 0.00000 -0.04111 -0.03806 1.61094 A31 1.89962 0.00001 0.00000 -0.01590 -0.01968 1.87994 A32 2.11653 -0.00002 0.00000 -0.04144 -0.04088 2.07565 A33 1.37415 0.00001 0.00000 -0.01505 -0.01414 1.36001 A34 1.69941 0.00001 0.00000 0.03288 0.03114 1.73055 A35 2.09748 -0.00001 0.00000 0.00408 0.00356 2.10104 A36 1.88169 0.00001 0.00000 0.00123 0.00048 1.88218 A37 2.19886 0.00000 0.00000 0.00588 0.00713 2.20599 A38 1.64705 0.00000 0.00000 0.02769 0.03049 1.67754 A39 1.89879 0.00000 0.00000 0.01050 0.00632 1.90511 A40 2.11449 -0.00001 0.00000 0.02639 0.02530 2.13979 A41 1.70220 0.00001 0.00000 -0.04554 -0.04687 1.65533 A42 1.37134 0.00001 0.00000 0.06119 0.06268 1.43402 A43 1.88226 -0.00003 0.00000 -0.00283 -0.00290 1.87936 A44 2.09761 0.00002 0.00000 -0.01734 -0.01866 2.07895 A45 2.19916 0.00000 0.00000 -0.00034 0.00053 2.19969 A46 3.15336 -0.00001 0.00000 0.00192 0.00192 3.15528 A47 3.15333 0.00000 0.00000 -0.00257 -0.00257 3.15076 A48 3.13256 0.00000 0.00000 0.00228 0.00228 3.13485 A49 3.15033 0.00001 0.00000 0.00048 0.00048 3.15081 D1 -0.00017 0.00001 0.00000 -0.01273 -0.01291 -0.01308 D2 2.95100 -0.00001 0.00000 0.00023 -0.00153 2.94947 D3 -2.95017 -0.00002 0.00000 0.00500 0.00663 -2.94354 D4 0.00100 -0.00004 0.00000 0.01796 0.01800 0.01900 D5 2.77218 0.00000 0.00000 0.00912 0.00900 2.78118 D6 0.10472 0.00000 0.00000 0.01553 0.01510 0.11982 D7 -1.90564 0.00001 0.00000 0.04859 0.04774 -1.85791 D8 -1.89935 0.00001 0.00000 0.12899 0.12841 -1.77094 D9 -0.56080 0.00003 0.00000 -0.00810 -0.01002 -0.57083 D10 3.05492 0.00003 0.00000 -0.00169 -0.00393 3.05100 D11 1.04456 0.00004 0.00000 0.03136 0.02871 1.07327 D12 1.05085 0.00004 0.00000 0.11177 0.10939 1.16024 D13 0.55858 0.00002 0.00000 -0.01140 -0.00957 0.54901 D14 -3.05663 0.00001 0.00000 -0.00504 -0.00320 -3.05984 D15 -1.04827 0.00002 0.00000 0.02091 0.02395 -1.02432 D16 -1.05920 0.00002 0.00000 0.08529 0.08651 -0.97269 D17 -2.77321 0.00000 0.00000 0.00153 0.00175 -2.77146 D18 -0.10524 -0.00001 0.00000 0.00790 0.00812 -0.09712 D19 1.90312 0.00000 0.00000 0.03385 0.03527 1.93840 D20 1.89219 0.00000 0.00000 0.09823 0.09783 1.99003 D21 1.02819 -0.00003 0.00000 -0.13319 -0.13315 0.89504 D22 -0.90087 0.00000 0.00000 -0.14320 -0.14375 -1.04462 D23 -1.17775 -0.00003 0.00000 -0.11658 -0.11650 -1.29424 D24 -3.10681 0.00000 0.00000 -0.12659 -0.12709 3.04929 D25 -1.01969 -0.00001 0.00000 -0.11416 -0.11504 -1.13473 D26 0.90970 0.00000 0.00000 -0.13238 -0.13234 0.77736 D27 1.18561 -0.00002 0.00000 -0.09518 -0.09563 1.08998 D28 3.11500 -0.00001 0.00000 -0.11341 -0.11293 3.00207 D29 -2.96220 0.00002 0.00000 0.07416 0.07224 -2.88996 D30 0.19079 0.00000 0.00000 0.05558 0.05411 0.24490 D31 1.83346 0.00000 0.00000 -0.10733 -0.10911 1.72435 D32 1.81988 0.00001 0.00000 -0.05505 -0.05708 1.76279 D33 -2.80371 -0.00001 0.00000 -0.09883 -0.09900 -2.90271 D34 -0.11141 0.00000 0.00000 -0.07510 -0.07431 -0.18571 D35 -1.29544 -0.00002 0.00000 -0.12793 -0.12934 -1.42479 D36 -1.30903 -0.00002 0.00000 -0.07565 -0.07732 -1.38634 D37 0.35057 -0.00003 0.00000 -0.11943 -0.11923 0.23134 D38 3.04287 -0.00003 0.00000 -0.09570 -0.09454 2.94834 D39 2.95882 0.00001 0.00000 -0.00972 -0.00751 2.95131 D40 -0.19223 0.00001 0.00000 -0.01649 -0.01494 -0.20717 D41 -1.82795 0.00000 0.00000 -0.05318 -0.05071 -1.87866 D42 -1.81876 0.00000 0.00000 0.01420 0.01627 -1.80248 D43 0.11542 -0.00001 0.00000 -0.03212 -0.03292 0.08249 D44 2.80978 -0.00002 0.00000 -0.07255 -0.07165 2.73814 D45 1.30311 -0.00001 0.00000 -0.06063 -0.05882 1.24429 D46 1.31230 -0.00001 0.00000 0.00675 0.00816 1.32046 D47 -3.03671 -0.00002 0.00000 -0.03957 -0.04104 -3.07775 D48 -0.34234 -0.00003 0.00000 -0.08000 -0.07976 -0.42210 D49 -0.00476 0.00000 0.00000 0.15194 0.15147 0.14671 D50 0.43187 0.00000 0.00000 0.12366 0.12037 0.55224 D51 -1.77088 0.00002 0.00000 0.11771 0.11565 -1.65523 D52 1.85107 0.00002 0.00000 0.16675 0.16418 2.01525 D53 -0.43977 0.00002 0.00000 0.12957 0.13179 -0.30798 D54 -0.00314 0.00001 0.00000 0.10129 0.10070 0.09755 D55 -2.20589 0.00003 0.00000 0.09534 0.09597 -2.10992 D56 1.41606 0.00003 0.00000 0.14438 0.14450 1.56056 D57 1.76367 0.00000 0.00000 0.09976 0.10143 1.86510 D58 2.20029 0.00000 0.00000 0.07148 0.07034 2.27063 D59 -0.00245 0.00001 0.00000 0.06553 0.06561 0.06316 D60 -2.66369 0.00002 0.00000 0.11457 0.11414 -2.54955 D61 -1.86045 0.00000 0.00000 0.12454 0.12669 -1.73375 D62 -1.42382 0.00000 0.00000 0.09626 0.09560 -1.32823 D63 2.65662 0.00001 0.00000 0.09031 0.09087 2.74749 D64 -0.00462 0.00001 0.00000 0.13935 0.13940 0.13478 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.429591 0.001800 NO RMS Displacement 0.096778 0.001200 NO Predicted change in Energy=-2.277178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732447 -1.193485 0.653344 2 1 0 1.293880 -1.611053 1.464831 3 6 0 -0.650679 -1.193458 0.709927 4 1 0 -1.141148 -1.622746 1.560605 5 6 0 1.390291 -0.445682 -0.307811 6 1 0 0.949513 -0.298257 -1.275195 7 6 0 -1.393471 -0.467850 -0.202326 8 1 0 -1.022512 -0.325669 -1.199178 9 6 0 -2.788882 -0.381160 -0.097192 10 7 0 -3.924099 -0.317128 -0.027851 11 6 0 2.822480 -0.351362 -0.305289 12 7 0 3.959373 -0.274277 -0.317817 13 6 0 -1.182687 1.643336 1.515963 14 6 0 1.097207 1.449888 1.666978 15 8 0 -0.104282 1.353534 2.355946 16 8 0 2.158302 1.434381 2.203195 17 8 0 -2.277412 1.869560 1.926435 18 6 0 -0.639869 1.604612 0.131335 19 1 0 -1.205692 2.002303 -0.681596 20 6 0 0.737261 1.542108 0.218261 21 1 0 1.431807 1.986795 -0.463471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071485 0.000000 3 C 1.384283 2.127340 0.000000 4 H 2.125499 2.436939 1.071682 0.000000 5 C 1.384120 2.123592 2.400108 3.359262 0.000000 6 H 2.137244 3.057738 2.702352 3.763894 1.073243 7 C 2.403798 3.362763 1.382191 2.122587 2.785848 8 H 2.695334 3.756970 2.129788 3.051702 2.574986 9 C 3.690926 4.541090 2.425527 2.646668 4.184974 10 N 4.787008 5.579394 3.468075 3.460151 5.323311 11 C 2.448752 2.656457 3.715188 4.561615 1.435294 12 N 3.493014 3.474142 4.811833 5.600193 2.574813 13 C 3.529788 4.089871 2.996686 3.266651 3.782904 14 C 2.854456 3.073907 3.310336 3.802976 2.752976 15 O 3.175889 3.396722 3.081411 3.250523 3.544930 16 O 3.367607 3.250704 4.126228 4.543712 3.229494 17 O 4.479091 5.008180 3.675354 3.690681 4.878959 18 C 3.159919 3.982222 2.857285 3.565099 2.918579 19 H 3.968817 4.889923 3.529484 4.262935 3.587683 20 C 2.769979 3.436012 3.106675 3.917475 2.157431 21 H 3.442464 4.084346 3.978393 4.872963 2.437805 6 7 8 9 10 6 H 0.000000 7 C 2.582515 0.000000 8 H 1.973680 1.073099 0.000000 9 C 3.920480 1.402049 2.082671 0.000000 10 N 5.030737 2.541109 3.129103 1.139134 0.000000 11 C 2.109868 4.218817 3.947615 5.615299 6.752368 12 N 3.158545 5.357588 5.059508 6.752707 7.888919 13 C 4.013306 2.730211 3.357772 3.046426 3.707036 14 C 3.425523 3.657252 3.982545 4.643998 5.586439 15 O 4.126025 3.394731 4.037546 4.029159 4.802561 16 O 4.069693 4.692559 4.979106 5.750008 6.711255 17 O 5.036160 3.282752 4.020356 3.069594 3.363393 18 C 2.850503 2.230324 2.375429 2.934922 3.808489 19 H 3.207778 2.523216 2.391840 2.920430 3.632751 20 C 2.379581 2.959196 2.931642 4.028915 5.024500 21 H 2.472441 3.751756 3.451439 4.853409 5.846670 11 12 13 14 15 11 C 0.000000 12 N 1.139572 0.000000 13 C 4.830853 5.786257 0.000000 14 C 3.179765 3.886407 2.293064 0.000000 15 O 4.307526 5.129530 1.397323 1.388357 0.000000 16 O 3.150000 3.538202 3.417332 1.188988 2.269175 17 O 5.993495 6.966362 1.190835 3.410497 2.274479 18 C 4.000542 4.988486 1.487732 2.323698 2.301910 19 H 4.680547 5.656240 2.226804 3.335312 3.295553 20 C 2.864868 3.737465 2.319586 1.495609 2.305092 21 H 2.725064 3.394445 3.297226 2.222395 3.272568 16 17 18 19 20 16 O 0.000000 17 O 4.465594 0.000000 18 C 3.485878 2.444204 0.000000 19 H 4.467775 2.822771 1.067319 0.000000 20 C 2.443547 3.480422 1.381286 2.190112 0.000000 21 H 2.818522 4.414034 2.188995 2.646548 1.070000 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.803527 -1.245750 -1.019485 2 1 0 -1.350601 -1.014886 -1.911388 3 6 0 0.579636 -1.285075 -1.058888 4 1 0 1.083879 -1.095570 -1.985349 5 6 0 -1.466246 -1.252973 0.195644 6 1 0 -1.056284 -1.784011 1.033367 7 6 0 1.316387 -1.354519 0.108514 8 1 0 0.914520 -1.864085 0.963140 9 6 0 2.717099 -1.297039 0.087536 10 7 0 3.855766 -1.265623 0.078717 11 6 0 -2.892415 -1.100844 0.250136 12 7 0 -4.024981 -0.987698 0.305955 13 6 0 1.254584 1.374746 0.145240 14 6 0 -1.024015 1.447980 -0.101268 15 8 0 0.197495 1.749971 -0.687996 16 8 0 -2.064152 1.837681 -0.525464 17 8 0 2.372036 1.751160 -0.021194 18 6 0 0.659410 0.487570 1.180630 19 1 0 1.210018 0.240318 2.060897 20 6 0 -0.714920 0.570674 1.069902 21 1 0 -1.416017 0.512367 1.876105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1107254 0.5148862 0.4016016 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 934.2237928817 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.542750360 A.U. after 17 cycles Convg = 0.4599D-08 -V/T = 2.0021 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 -0.000783216 0.001548964 -0.001076584 2 1 -0.000035798 -0.000556644 -0.000301557 3 6 -0.000562810 0.000529463 -0.000439112 4 1 0.000154174 0.000338237 0.000094726 5 6 0.005765864 0.001030088 0.000495817 6 1 0.001244940 0.000252812 0.001631917 7 6 0.018865053 -0.001264876 -0.003460438 8 1 -0.000420072 -0.000077605 0.001425155 9 6 -0.017282613 0.000692863 0.001226584 10 7 -0.001542267 0.000220271 0.000191526 11 6 -0.005173518 -0.001084701 0.000167624 12 7 -0.000373775 0.000159288 -0.000014079 13 6 -0.004866627 0.000655281 0.002455452 14 6 0.001104233 0.000023457 0.000288106 15 8 -0.000438809 0.001861514 -0.000055091 16 8 -0.002579292 -0.000229324 -0.001126275 17 8 0.006372278 -0.002687908 -0.002682716 18 6 -0.000956145 -0.001080325 0.003146295 19 1 0.000519340 0.000552353 0.000573169 20 6 0.002506296 0.001517966 -0.001746489 21 1 -0.001517236 -0.002401171 -0.000794031 ------------------------------------------------------------------- Cartesian Forces: Max 0.018865053 RMS 0.003734473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018898553 RMS 0.001861167 Search for a saddle point. Step number 33 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 22 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05218 -0.00619 0.00387 0.00788 0.01037 Eigenvalues --- 0.01461 0.01522 0.01764 0.02073 0.02299 Eigenvalues --- 0.02326 0.02427 0.02557 0.03509 0.03661 Eigenvalues --- 0.03763 0.04228 0.05352 0.05911 0.06849 Eigenvalues --- 0.08270 0.09129 0.09720 0.10222 0.10366 Eigenvalues --- 0.11262 0.11952 0.12567 0.12686 0.12990 Eigenvalues --- 0.14957 0.15453 0.15684 0.16207 0.18536 Eigenvalues --- 0.18882 0.21528 0.24241 0.26582 0.29035 Eigenvalues --- 0.30067 0.32062 0.33078 0.33669 0.34252 Eigenvalues --- 0.34619 0.36576 0.39809 0.40403 0.40735 Eigenvalues --- 0.47208 0.50405 0.55289 0.63513 0.74728 Eigenvalues --- 1.44206 1.44250 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D5 1 -0.47340 -0.45697 -0.27044 -0.24656 -0.19297 D17 D9 D13 A20 A12 1 0.17899 -0.17875 0.17602 0.15578 0.15001 RFO step: Lambda0=2.486276001D-06 Lambda=-6.78319673D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.03935480 RMS(Int)= 0.00125140 Iteration 2 RMS(Cart)= 0.00146402 RMS(Int)= 0.00044742 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00044742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02481 -0.00003 0.00000 0.00022 0.00022 2.02503 R2 2.61592 -0.00003 0.00000 -0.00088 -0.00095 2.61497 R3 2.61561 -0.00082 0.00000 0.00233 0.00241 2.61802 R4 2.02519 -0.00013 0.00000 -0.00045 -0.00045 2.02474 R5 2.61196 -0.00121 0.00000 -0.00877 -0.00892 2.60304 R6 2.02813 -0.00147 0.00000 -0.01179 -0.01113 2.01700 R7 2.71231 -0.00560 0.00000 -0.02195 -0.02195 2.69036 R8 4.07695 -0.00031 0.00000 -0.05935 -0.05881 4.01814 R9 4.60678 -0.00073 0.00000 0.02266 0.02259 4.62937 R10 4.49676 -0.00047 0.00000 0.06223 0.06137 4.55813 R11 2.02786 -0.00154 0.00000 -0.00883 -0.00898 2.01888 R12 2.64949 0.01890 0.00000 0.09234 0.09234 2.74183 R13 4.21470 0.00023 0.00000 0.07427 0.07446 4.28916 R14 4.76819 -0.00041 0.00000 0.20060 0.20002 4.96820 R15 4.48891 -0.00002 0.00000 0.01724 0.01775 4.50666 R16 2.15265 0.00156 0.00000 0.00164 0.00164 2.15429 R17 2.15348 -0.00036 0.00000 -0.00069 -0.00069 2.15279 R18 2.64056 -0.00139 0.00000 -0.01609 -0.01650 2.62406 R19 2.25035 -0.00729 0.00000 -0.00824 -0.00824 2.24211 R20 2.81141 -0.00083 0.00000 -0.00254 -0.00272 2.80869 R21 2.62362 -0.00036 0.00000 -0.00221 -0.00226 2.62136 R22 2.24686 -0.00281 0.00000 -0.00559 -0.00559 2.24128 R23 2.82629 -0.00064 0.00000 0.00955 0.00990 2.83619 R24 2.01694 -0.00015 0.00000 0.00428 0.00458 2.02152 R25 2.61025 0.00067 0.00000 0.00490 0.00525 2.61550 R26 2.02201 -0.00094 0.00000 -0.00142 -0.00119 2.02082 A1 2.08586 -0.00049 0.00000 -0.00460 -0.00467 2.08119 A2 2.07994 -0.00025 0.00000 0.00091 0.00089 2.08083 A3 2.09816 0.00078 0.00000 0.00178 0.00181 2.09997 A4 2.08256 -0.00018 0.00000 0.00175 0.00176 2.08432 A5 2.10596 0.00023 0.00000 0.00037 0.00011 2.10608 A6 2.08087 -0.00007 0.00000 0.00131 0.00133 2.08219 A7 2.10011 0.00027 0.00000 -0.00870 -0.00862 2.09149 A8 2.10428 0.00017 0.00000 0.00602 0.00561 2.10989 A9 1.75646 -0.00034 0.00000 -0.01488 -0.01498 1.74148 A10 2.20375 -0.00038 0.00000 -0.02074 -0.02145 2.18229 A11 1.98490 -0.00047 0.00000 -0.01083 -0.01102 1.97387 A12 1.38205 -0.00038 0.00000 0.07186 0.07251 1.45457 A13 1.81425 0.00020 0.00000 -0.01840 -0.01839 1.79586 A14 1.48825 0.00063 0.00000 -0.02200 -0.02187 1.46638 A15 2.09081 -0.00025 0.00000 0.02233 0.02232 2.11313 A16 2.11510 -0.00001 0.00000 -0.00717 -0.00731 2.10780 A17 1.77981 -0.00058 0.00000 -0.02379 -0.02350 1.75631 A18 2.21342 -0.00056 0.00000 -0.04310 -0.04313 2.17029 A19 1.98834 0.00034 0.00000 -0.00143 -0.00170 1.98664 A20 1.23250 0.00026 0.00000 -0.01199 -0.01197 1.22052 A21 1.84171 0.00028 0.00000 0.02027 0.02005 1.86177 A22 1.59858 0.00029 0.00000 0.02773 0.02784 1.62642 A23 2.14322 -0.00010 0.00000 -0.00403 -0.00319 2.14003 A24 1.84678 0.00042 0.00000 0.00857 0.00659 1.85336 A25 2.29317 -0.00031 0.00000 -0.00437 -0.00352 2.28964 A26 2.15030 -0.00054 0.00000 -0.00544 -0.00493 2.14537 A27 1.85115 0.00066 0.00000 0.00833 0.00726 1.85841 A28 2.28158 -0.00013 0.00000 -0.00304 -0.00251 2.27907 A29 1.93390 -0.00022 0.00000 0.01341 0.01086 1.94477 A30 1.61094 0.00000 0.00000 -0.02109 -0.02059 1.59036 A31 1.87994 0.00026 0.00000 -0.02516 -0.02527 1.85467 A32 2.07565 -0.00035 0.00000 -0.02675 -0.02648 2.04917 A33 1.36001 0.00003 0.00000 0.07155 0.07196 1.43197 A34 1.73055 0.00011 0.00000 -0.01740 -0.01718 1.71337 A35 2.10104 0.00016 0.00000 -0.01351 -0.01357 2.08748 A36 1.88218 0.00016 0.00000 0.01164 0.01054 1.89271 A37 2.20599 -0.00027 0.00000 -0.01530 -0.01500 2.19099 A38 1.67754 0.00017 0.00000 0.00353 0.00408 1.68162 A39 1.90511 -0.00005 0.00000 0.02246 0.02236 1.92747 A40 2.13979 -0.00009 0.00000 -0.00654 -0.00671 2.13308 A41 1.65533 0.00067 0.00000 0.02117 0.02186 1.67718 A42 1.43402 -0.00055 0.00000 0.05339 0.05382 1.48784 A43 1.87936 -0.00089 0.00000 -0.01103 -0.01200 1.86736 A44 2.07895 0.00097 0.00000 -0.01644 -0.01736 2.06159 A45 2.19969 -0.00007 0.00000 -0.01125 -0.01257 2.18713 A46 3.15528 -0.00035 0.00000 0.00038 0.00038 3.15565 A47 3.15076 -0.00020 0.00000 0.00270 0.00270 3.15345 A48 3.13485 -0.00004 0.00000 0.00307 0.00307 3.13791 A49 3.15081 0.00034 0.00000 0.00874 0.00874 3.15955 D1 -0.01308 0.00018 0.00000 -0.03809 -0.03814 -0.05122 D2 2.94947 0.00006 0.00000 -0.01593 -0.01607 2.93340 D3 -2.94354 0.00002 0.00000 -0.02788 -0.02782 -2.97136 D4 0.01900 -0.00010 0.00000 -0.00571 -0.00575 0.01325 D5 2.78118 -0.00017 0.00000 -0.02603 -0.02624 2.75494 D6 0.11982 0.00003 0.00000 0.00929 0.00922 0.12904 D7 -1.85791 -0.00004 0.00000 0.04028 0.04037 -1.81753 D8 -1.77094 -0.00076 0.00000 0.05467 0.05465 -1.71629 D9 -0.57083 -0.00004 0.00000 -0.03688 -0.03722 -0.60805 D10 3.05100 0.00016 0.00000 -0.00156 -0.00177 3.04923 D11 1.07327 0.00009 0.00000 0.02943 0.02939 1.10266 D12 1.16024 -0.00063 0.00000 0.04382 0.04366 1.20390 D13 0.54901 -0.00012 0.00000 -0.04030 -0.04070 0.50830 D14 -3.05984 0.00016 0.00000 -0.00658 -0.00656 -3.06640 D15 -1.02432 0.00006 0.00000 -0.00300 -0.00291 -1.02723 D16 -0.97269 0.00001 0.00000 -0.01699 -0.01629 -0.98898 D17 -2.77146 -0.00025 0.00000 -0.01811 -0.01862 -2.79008 D18 -0.09712 0.00003 0.00000 0.01560 0.01553 -0.08160 D19 1.93840 -0.00007 0.00000 0.01919 0.01918 1.95758 D20 1.99003 -0.00012 0.00000 0.00520 0.00580 1.99583 D21 0.89504 0.00024 0.00000 -0.02003 -0.02049 0.87455 D22 -1.04462 0.00114 0.00000 -0.01509 -0.01482 -1.05943 D23 -1.29424 0.00012 0.00000 -0.01268 -0.01322 -1.30747 D24 3.04929 0.00103 0.00000 -0.00774 -0.00755 3.04174 D25 -1.13473 0.00020 0.00000 0.00952 0.00994 -1.12479 D26 0.77736 0.00041 0.00000 0.01050 0.01062 0.78798 D27 1.08998 0.00003 0.00000 -0.00114 -0.00106 1.08892 D28 3.00207 0.00023 0.00000 -0.00016 -0.00038 3.00169 D29 -2.88996 -0.00048 0.00000 -0.14331 -0.14338 -3.03334 D30 0.24490 -0.00052 0.00000 -0.11975 -0.11982 0.12508 D31 1.72435 0.00074 0.00000 0.06045 0.06029 1.78464 D32 1.76279 0.00049 0.00000 0.06395 0.06394 1.82674 D33 -2.90271 0.00040 0.00000 0.13248 0.13265 -2.77006 D34 -0.18571 0.00043 0.00000 0.09285 0.09296 -0.09275 D35 -1.42479 0.00069 0.00000 0.08686 0.08666 -1.33812 D36 -1.38634 0.00044 0.00000 0.09036 0.09032 -1.29603 D37 0.23134 0.00035 0.00000 0.15889 0.15902 0.39036 D38 2.94834 0.00038 0.00000 0.11926 0.11933 3.06767 D39 2.95131 0.00033 0.00000 0.10671 0.10718 3.05849 D40 -0.20717 0.00032 0.00000 0.09863 0.09902 -0.10815 D41 -1.87866 0.00018 0.00000 -0.06012 -0.05981 -1.93847 D42 -1.80248 -0.00016 0.00000 -0.05277 -0.05272 -1.85521 D43 0.08249 -0.00002 0.00000 -0.03725 -0.03717 0.04533 D44 2.73814 -0.00007 0.00000 -0.10902 -0.10862 2.62952 D45 1.24429 0.00016 0.00000 -0.06905 -0.06885 1.17544 D46 1.32046 -0.00017 0.00000 -0.06170 -0.06176 1.25870 D47 -3.07775 -0.00004 0.00000 -0.04618 -0.04620 -3.12395 D48 -0.42210 -0.00008 0.00000 -0.11795 -0.11765 -0.53976 D49 0.14671 -0.00066 0.00000 0.00241 0.00254 0.14925 D50 0.55224 -0.00055 0.00000 -0.00728 -0.00744 0.54480 D51 -1.65523 -0.00046 0.00000 -0.00602 -0.00587 -1.66110 D52 2.01525 -0.00075 0.00000 0.07396 0.07387 2.08912 D53 -0.30798 -0.00022 0.00000 0.00796 0.00810 -0.29988 D54 0.09755 -0.00012 0.00000 -0.00173 -0.00189 0.09566 D55 -2.10992 -0.00002 0.00000 -0.00047 -0.00032 -2.11023 D56 1.56056 -0.00032 0.00000 0.07951 0.07942 1.63998 D57 1.86510 -0.00050 0.00000 -0.02614 -0.02599 1.83911 D58 2.27063 -0.00039 0.00000 -0.03583 -0.03597 2.23466 D59 0.06316 -0.00030 0.00000 -0.03457 -0.03440 0.02876 D60 -2.54955 -0.00059 0.00000 0.04541 0.04534 -2.50421 D61 -1.73375 -0.00032 0.00000 -0.06762 -0.06759 -1.80135 D62 -1.32823 -0.00021 0.00000 -0.07731 -0.07758 -1.40580 D63 2.74749 -0.00012 0.00000 -0.07605 -0.07600 2.67149 D64 0.13478 -0.00041 0.00000 0.00393 0.00373 0.13851 Item Value Threshold Converged? Maximum Force 0.018899 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.179430 0.001800 NO RMS Displacement 0.039302 0.001200 NO Predicted change in Energy=-2.882435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729403 -1.167527 0.668849 2 1 0 1.287104 -1.548822 1.500663 3 6 0 -0.653368 -1.176478 0.720969 4 1 0 -1.145315 -1.606871 1.569936 5 6 0 1.387630 -0.443607 -0.311964 6 1 0 0.962095 -0.362137 -1.287424 7 6 0 -1.396003 -0.480911 -0.207525 8 1 0 -1.027777 -0.316353 -1.196815 9 6 0 -2.841377 -0.412184 -0.101129 10 7 0 -3.978352 -0.367138 -0.031402 11 6 0 2.807107 -0.334338 -0.311025 12 7 0 3.942021 -0.237989 -0.332822 13 6 0 -1.169179 1.641244 1.506445 14 6 0 1.108824 1.427180 1.663387 15 8 0 -0.092991 1.421884 2.356087 16 8 0 2.162771 1.341201 2.200487 17 8 0 -2.278431 1.782982 1.902921 18 6 0 -0.617661 1.624880 0.126360 19 1 0 -1.160396 2.097253 -0.665251 20 6 0 0.760143 1.520708 0.206605 21 1 0 1.455582 2.001413 -0.448256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071601 0.000000 3 C 1.383782 2.124146 0.000000 4 H 2.125923 2.434098 1.071446 0.000000 5 C 1.385394 2.125375 2.402024 3.363114 0.000000 6 H 2.128334 3.047504 2.703056 3.762319 1.067352 7 C 2.399339 3.355206 1.377469 2.118961 2.785841 8 H 2.700534 3.762186 2.134922 3.055186 2.575528 9 C 3.730132 4.571875 2.459141 2.663900 4.234376 10 N 4.826379 5.609691 3.503800 3.482430 5.373856 11 C 2.443606 2.658494 3.707977 4.558398 1.423677 12 N 3.491174 3.482604 4.807164 5.601367 2.562738 13 C 3.492188 4.026150 2.970284 3.248823 3.767026 14 C 2.804562 2.985774 3.282149 3.780918 2.734884 15 O 3.198148 3.385485 3.120756 3.301329 3.576422 16 O 3.270195 3.099803 4.056885 4.475730 3.177860 17 O 4.390388 4.896506 3.577184 3.589698 4.827361 18 C 3.147446 3.948319 2.863990 3.578623 2.914096 19 H 4.001244 4.896458 3.591099 4.326294 3.615690 20 C 2.727861 3.372579 3.088268 3.907838 2.126309 21 H 3.437650 4.053497 3.989203 4.884411 2.449758 6 7 8 9 10 6 H 0.000000 7 C 2.596327 0.000000 8 H 1.992460 1.068347 0.000000 9 C 3.984495 1.450913 2.121051 0.000000 10 N 5.097611 2.590847 3.172800 1.140001 0.000000 11 C 2.087630 4.206938 3.935897 5.652919 6.791297 12 N 3.131555 5.345017 5.044949 6.789589 7.927159 13 C 4.044944 2.737276 3.340628 3.097920 3.780215 14 C 3.454052 3.662688 3.973126 4.701156 5.654313 15 O 4.191791 3.448271 4.064285 4.117687 4.898646 16 O 4.063067 4.667278 4.946590 5.780424 6.753751 17 O 5.028006 3.218365 3.947114 3.025208 3.354751 18 C 2.905624 2.269725 2.384822 3.024284 3.909894 19 H 3.307668 2.629059 2.475004 3.072655 3.796823 20 C 2.412056 2.971019 2.922506 4.098991 5.106266 21 H 2.556189 3.788327 3.478426 4.940628 5.942343 11 12 13 14 15 11 C 0.000000 12 N 1.139205 0.000000 13 C 4.797600 5.747937 0.000000 14 C 3.144107 3.845080 2.293416 0.000000 15 O 4.313742 5.125108 1.388594 1.387163 0.000000 16 O 3.087117 3.475230 3.416667 1.186032 2.262561 17 O 5.936943 6.912083 1.186475 3.414304 2.260951 18 C 3.969745 4.946900 1.486295 2.319976 2.299602 19 H 4.666817 5.621256 2.219073 3.319776 3.274746 20 C 2.810551 3.675369 2.329463 1.500847 2.314709 21 H 2.702070 3.348227 3.292408 2.215632 3.255499 16 17 18 19 20 16 O 0.000000 17 O 4.473029 0.000000 18 C 3.480414 2.437072 0.000000 19 H 4.452809 2.818559 1.069741 0.000000 20 C 2.444413 3.489872 1.384065 2.186551 0.000000 21 H 2.819900 4.417985 2.184101 2.626711 1.069371 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.777111 -1.211646 -1.025577 2 1 0 -1.317833 -0.942101 -1.910617 3 6 0 0.605981 -1.238270 -1.060196 4 1 0 1.113423 -1.035648 -1.981848 5 6 0 -1.447637 -1.269653 0.185351 6 1 0 -1.050757 -1.855327 0.984546 7 6 0 1.336158 -1.338247 0.103534 8 1 0 0.941494 -1.838874 0.960843 9 6 0 2.785386 -1.273029 0.078382 10 7 0 3.924740 -1.237629 0.063395 11 6 0 -2.863310 -1.130889 0.244250 12 7 0 -3.995664 -1.027692 0.314339 13 6 0 1.214552 1.395498 0.170859 14 6 0 -1.062020 1.422263 -0.105294 15 8 0 0.160252 1.819953 -0.626940 16 8 0 -2.100552 1.745166 -0.578428 17 8 0 2.338715 1.717036 -0.030613 18 6 0 0.620181 0.511324 1.207216 19 1 0 1.149420 0.337722 2.120514 20 6 0 -0.756596 0.537278 1.067762 21 1 0 -1.460111 0.506451 1.872542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1233909 0.5113051 0.4014927 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 934.6265519547 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541245189 A.U. after 16 cycles Convg = 0.4597D-08 -V/T = 2.0021 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 -0.002259067 -0.000768778 0.001442305 2 1 0.000372855 -0.001020158 -0.000722715 3 6 0.001198887 -0.003664088 -0.000556651 4 1 0.000266159 0.001064198 0.000515666 5 6 0.000167506 0.002053302 0.003834540 6 1 -0.002704922 0.003090127 -0.002578624 7 6 -0.017592185 0.007448396 -0.000177988 8 1 -0.000517378 -0.000963329 -0.001321936 9 6 0.016798738 -0.000596704 -0.001097361 10 7 0.001646529 -0.000083128 -0.000214180 11 6 0.004207393 -0.001103406 0.000543189 12 7 0.000371573 -0.000135624 0.000052079 13 6 0.000463833 -0.001283289 -0.002407552 14 6 -0.003063516 0.000682668 -0.000996072 15 8 0.003873125 -0.002933620 0.001345775 16 8 0.002855062 0.001012551 0.001438987 17 8 -0.002949998 0.002677792 0.001124641 18 6 -0.001691076 -0.000209496 0.000201899 19 1 -0.000382271 -0.005056572 -0.000327096 20 6 -0.000674078 0.003703331 0.002829769 21 1 -0.000387165 -0.003914172 -0.002928676 ------------------------------------------------------------------- Cartesian Forces: Max 0.017592185 RMS 0.003757978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018503235 RMS 0.001865338 Search for a saddle point. Step number 34 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05220 0.00229 0.00579 0.00857 0.01076 Eigenvalues --- 0.01459 0.01524 0.01775 0.02079 0.02313 Eigenvalues --- 0.02381 0.02446 0.02562 0.03502 0.03667 Eigenvalues --- 0.03767 0.04237 0.05387 0.05929 0.06861 Eigenvalues --- 0.08471 0.09245 0.09720 0.10194 0.10434 Eigenvalues --- 0.11261 0.11945 0.12577 0.12682 0.12997 Eigenvalues --- 0.14958 0.15435 0.15705 0.16236 0.18579 Eigenvalues --- 0.18921 0.21520 0.24227 0.26619 0.29031 Eigenvalues --- 0.30011 0.32364 0.33056 0.34000 0.34714 Eigenvalues --- 0.35504 0.37048 0.39812 0.40408 0.40734 Eigenvalues --- 0.47198 0.50401 0.55359 0.63528 0.74969 Eigenvalues --- 1.44219 1.44252 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D5 1 -0.46379 -0.45921 -0.25420 -0.24272 -0.19484 D9 D17 D13 A12 A20 1 -0.18294 0.17886 0.17524 0.15929 0.15667 RFO step: Lambda0=1.766366772D-05 Lambda=-4.24659526D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.04670633 RMS(Int)= 0.00127918 Iteration 2 RMS(Cart)= 0.00135819 RMS(Int)= 0.00046521 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00046520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02503 0.00000 0.00000 0.00002 0.00002 2.02506 R2 2.61497 -0.00072 0.00000 0.00013 0.00008 2.61505 R3 2.61802 0.00144 0.00000 -0.00455 -0.00455 2.61347 R4 2.02474 -0.00014 0.00000 0.00023 0.00023 2.02497 R5 2.60304 0.00225 0.00000 0.00352 0.00346 2.60650 R6 2.01700 0.00344 0.00000 0.00320 0.00427 2.02127 R7 2.69036 0.00447 0.00000 0.00370 0.00370 2.69406 R8 4.01814 0.00039 0.00000 0.06067 0.06049 4.07864 R9 4.62937 -0.00051 0.00000 -0.02025 -0.02020 4.60917 R10 4.55813 -0.00124 0.00000 -0.06120 -0.06223 4.49590 R11 2.01888 0.00005 0.00000 0.00211 0.00231 2.02119 R12 2.74183 -0.01850 0.00000 -0.03149 -0.03149 2.71034 R13 4.28916 -0.00098 0.00000 -0.08119 -0.08041 4.20875 R14 4.96820 -0.00270 0.00000 -0.20462 -0.20499 4.76321 R15 4.50666 0.00035 0.00000 -0.01685 -0.01695 4.48971 R16 2.15429 -0.00166 0.00000 -0.00062 -0.00062 2.15367 R17 2.15279 0.00036 0.00000 0.00032 0.00032 2.15310 R18 2.62406 0.00358 0.00000 0.00585 0.00560 2.62966 R19 2.24211 0.00345 0.00000 0.00109 0.00109 2.24320 R20 2.80869 0.00051 0.00000 0.00357 0.00367 2.81237 R21 2.62136 -0.00123 0.00000 0.00366 0.00344 2.62480 R22 2.24128 0.00311 0.00000 0.00184 0.00184 2.24312 R23 2.83619 0.00003 0.00000 -0.00978 -0.00971 2.82648 R24 2.02152 -0.00054 0.00000 -0.00421 -0.00402 2.01749 R25 2.61550 0.00059 0.00000 -0.00447 -0.00413 2.61137 R26 2.02082 -0.00002 0.00000 -0.00294 -0.00234 2.01847 A1 2.08119 0.00073 0.00000 0.00002 -0.00010 2.08108 A2 2.08083 0.00001 0.00000 -0.00200 -0.00198 2.07885 A3 2.09997 -0.00073 0.00000 0.00581 0.00567 2.10563 A4 2.08432 -0.00034 0.00000 -0.00276 -0.00278 2.08154 A5 2.10608 0.00022 0.00000 0.00161 0.00145 2.10752 A6 2.08219 0.00005 0.00000 -0.00147 -0.00149 2.08070 A7 2.09149 -0.00046 0.00000 0.00760 0.00805 2.09954 A8 2.10989 -0.00077 0.00000 -0.00247 -0.00319 2.10670 A9 1.74148 0.00116 0.00000 0.01582 0.01573 1.75721 A10 2.18229 0.00131 0.00000 0.02741 0.02508 2.20737 A11 1.97387 0.00102 0.00000 0.00659 0.00651 1.98039 A12 1.45457 -0.00174 0.00000 -0.09567 -0.09499 1.35957 A13 1.79586 0.00098 0.00000 0.02274 0.02257 1.81843 A14 1.46638 0.00115 0.00000 0.04224 0.04278 1.50916 A15 2.11313 -0.00002 0.00000 -0.01028 -0.01022 2.10291 A16 2.10780 -0.00016 0.00000 0.00024 0.00021 2.10800 A17 1.75631 0.00063 0.00000 0.01216 0.01233 1.76864 A18 2.17029 0.00078 0.00000 0.03423 0.03419 2.20448 A19 1.98664 -0.00019 0.00000 -0.00016 -0.00050 1.98613 A20 1.22052 0.00033 0.00000 0.02572 0.02565 1.24618 A21 1.86177 -0.00038 0.00000 -0.01672 -0.01646 1.84530 A22 1.62642 -0.00029 0.00000 -0.03440 -0.03433 1.59208 A23 2.14003 0.00035 0.00000 0.00237 0.00234 2.14236 A24 1.85336 -0.00035 0.00000 -0.00144 -0.00143 1.85193 A25 2.28964 0.00001 0.00000 -0.00074 -0.00077 2.28887 A26 2.14537 -0.00006 0.00000 0.00013 0.00012 2.14550 A27 1.85841 0.00022 0.00000 -0.00369 -0.00370 1.85471 A28 2.27907 -0.00016 0.00000 0.00366 0.00367 2.28274 A29 1.94477 -0.00024 0.00000 -0.00319 -0.00348 1.94128 A30 1.59036 0.00079 0.00000 0.03529 0.03574 1.62609 A31 1.85467 0.00025 0.00000 0.02742 0.02693 1.88160 A32 2.04917 0.00081 0.00000 0.04089 0.04088 2.09005 A33 1.43197 -0.00101 0.00000 -0.06148 -0.06098 1.37099 A34 1.71337 0.00030 0.00000 0.00523 0.00495 1.71832 A35 2.08748 0.00063 0.00000 0.00954 0.00966 2.09714 A36 1.89271 -0.00060 0.00000 -0.00585 -0.00613 1.88658 A37 2.19099 0.00000 0.00000 0.00750 0.00735 2.19834 A38 1.68162 -0.00016 0.00000 -0.00932 -0.00846 1.67316 A39 1.92747 -0.00031 0.00000 -0.01395 -0.01505 1.91243 A40 2.13308 0.00086 0.00000 0.00459 0.00384 2.13692 A41 1.67718 -0.00102 0.00000 0.00534 0.00562 1.68281 A42 1.48784 -0.00085 0.00000 -0.07604 -0.07549 1.41235 A43 1.86736 0.00089 0.00000 0.00925 0.00910 1.87646 A44 2.06159 -0.00011 0.00000 0.02562 0.02418 2.08578 A45 2.18713 -0.00019 0.00000 0.00773 0.00664 2.19377 A46 3.15565 0.00019 0.00000 -0.00157 -0.00157 3.15408 A47 3.15345 0.00010 0.00000 -0.00100 -0.00100 3.15245 A48 3.13791 -0.00015 0.00000 -0.00291 -0.00291 3.13500 A49 3.15955 -0.00036 0.00000 -0.00532 -0.00532 3.15423 D1 -0.05122 0.00095 0.00000 0.03665 0.03648 -0.01474 D2 2.93340 0.00042 0.00000 0.01725 0.01680 2.95020 D3 -2.97136 0.00093 0.00000 0.01718 0.01738 -2.95399 D4 0.01325 0.00039 0.00000 -0.00222 -0.00230 0.01095 D5 2.75494 0.00062 0.00000 0.01270 0.01258 2.76752 D6 0.12904 0.00079 0.00000 -0.01525 -0.01533 0.11371 D7 -1.81753 -0.00093 0.00000 -0.05363 -0.05337 -1.87091 D8 -1.71629 -0.00129 0.00000 -0.09759 -0.09828 -1.81458 D9 -0.60805 0.00074 0.00000 0.03242 0.03189 -0.57616 D10 3.04923 0.00090 0.00000 0.00447 0.00398 3.05322 D11 1.10266 -0.00081 0.00000 -0.03392 -0.03406 1.06860 D12 1.20390 -0.00117 0.00000 -0.07787 -0.07897 1.12493 D13 0.50830 0.00127 0.00000 0.03566 0.03583 0.54414 D14 -3.06640 0.00023 0.00000 0.00785 0.00815 -3.05824 D15 -1.02723 0.00015 0.00000 -0.00401 -0.00328 -1.03051 D16 -0.98898 0.00041 0.00000 -0.01097 -0.01099 -0.99997 D17 -2.79008 0.00070 0.00000 0.01617 0.01605 -2.77403 D18 -0.08160 -0.00034 0.00000 -0.01164 -0.01163 -0.09322 D19 1.95758 -0.00042 0.00000 -0.02351 -0.02306 1.93451 D20 1.99583 -0.00016 0.00000 -0.03046 -0.03077 1.96505 D21 0.87455 0.00110 0.00000 0.07104 0.07052 0.94507 D22 -1.05943 0.00027 0.00000 0.06863 0.06802 -0.99141 D23 -1.30747 0.00110 0.00000 0.05897 0.05852 -1.24895 D24 3.04174 0.00028 0.00000 0.05655 0.05602 3.09776 D25 -1.12479 0.00021 0.00000 0.02803 0.02726 -1.09753 D26 0.78798 -0.00014 0.00000 0.03649 0.03696 0.82494 D27 1.08892 0.00018 0.00000 0.02688 0.02619 1.11511 D28 3.00169 -0.00017 0.00000 0.03534 0.03589 3.03759 D29 -3.03334 0.00105 0.00000 0.04791 0.04776 -2.98558 D30 0.12508 0.00062 0.00000 0.03712 0.03694 0.16202 D31 1.78464 0.00001 0.00000 0.01741 0.01714 1.80178 D32 1.82674 -0.00005 0.00000 0.00130 0.00128 1.82802 D33 -2.77006 -0.00048 0.00000 -0.04666 -0.04656 -2.81663 D34 -0.09275 -0.00046 0.00000 -0.02352 -0.02350 -0.11626 D35 -1.33812 -0.00047 0.00000 0.00529 0.00502 -1.33310 D36 -1.29603 -0.00053 0.00000 -0.01083 -0.01083 -1.30686 D37 0.39036 -0.00096 0.00000 -0.05879 -0.05868 0.33167 D38 3.06767 -0.00094 0.00000 -0.03565 -0.03562 3.03205 D39 3.05849 -0.00042 0.00000 -0.03967 -0.03919 3.01930 D40 -0.10815 -0.00047 0.00000 -0.03555 -0.03525 -0.14340 D41 -1.93847 0.00036 0.00000 0.03570 0.03646 -1.90200 D42 -1.85521 0.00037 0.00000 0.00295 0.00274 -1.85247 D43 0.04533 0.00019 0.00000 0.01948 0.01929 0.06462 D44 2.62952 0.00103 0.00000 0.08426 0.08506 2.71458 D45 1.17544 0.00031 0.00000 0.04018 0.04076 1.21620 D46 1.25870 0.00032 0.00000 0.00742 0.00703 1.26573 D47 -3.12395 0.00014 0.00000 0.02396 0.02358 -3.10037 D48 -0.53976 0.00098 0.00000 0.08874 0.08935 -0.45041 D49 0.14925 -0.00042 0.00000 -0.05676 -0.05675 0.09251 D50 0.54480 0.00029 0.00000 -0.03386 -0.03484 0.50996 D51 -1.66110 -0.00051 0.00000 -0.04470 -0.04508 -1.70618 D52 2.08912 -0.00150 0.00000 -0.12284 -0.12331 1.96580 D53 -0.29988 -0.00047 0.00000 -0.05568 -0.05505 -0.35493 D54 0.09566 0.00023 0.00000 -0.03279 -0.03314 0.06252 D55 -2.11023 -0.00057 0.00000 -0.04363 -0.04339 -2.15362 D56 1.63998 -0.00156 0.00000 -0.12177 -0.12162 1.51836 D57 1.83911 0.00035 0.00000 -0.00952 -0.00902 1.83009 D58 2.23466 0.00105 0.00000 0.01337 0.01289 2.24755 D59 0.02876 0.00025 0.00000 0.00254 0.00265 0.03141 D60 -2.50421 -0.00074 0.00000 -0.07561 -0.07559 -2.57980 D61 -1.80135 0.00056 0.00000 0.01569 0.01618 -1.78517 D62 -1.40580 0.00127 0.00000 0.03858 0.03809 -1.36772 D63 2.67149 0.00047 0.00000 0.02775 0.02784 2.69933 D64 0.13851 -0.00052 0.00000 -0.05040 -0.05039 0.08813 Item Value Threshold Converged? Maximum Force 0.018503 0.000450 NO RMS Force 0.001865 0.000300 NO Maximum Displacement 0.236771 0.001800 NO RMS Displacement 0.046681 0.001200 NO Predicted change in Energy=-2.541542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718600 -1.187805 0.658478 2 1 0 1.264157 -1.608248 1.479424 3 6 0 -0.664745 -1.188988 0.694891 4 1 0 -1.166206 -1.622457 1.536854 5 6 0 1.398081 -0.449040 -0.292938 6 1 0 0.980873 -0.311128 -1.268123 7 6 0 -1.395066 -0.464446 -0.223883 8 1 0 -1.020905 -0.309583 -1.213830 9 6 0 -2.823624 -0.382757 -0.125778 10 7 0 -3.959989 -0.322740 -0.063082 11 6 0 2.820717 -0.360518 -0.266348 12 7 0 3.957649 -0.286032 -0.263580 13 6 0 -1.157644 1.620786 1.547270 14 6 0 1.131103 1.485885 1.640973 15 8 0 -0.051059 1.422879 2.367468 16 8 0 2.203177 1.466495 2.150157 17 8 0 -2.256212 1.762341 1.974125 18 6 0 -0.645250 1.599084 0.150188 19 1 0 -1.228053 2.015703 -0.641371 20 6 0 0.734662 1.544769 0.199962 21 1 0 1.401564 1.980191 -0.511762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071614 0.000000 3 C 1.383825 2.124132 0.000000 4 H 2.124374 2.431083 1.071569 0.000000 5 C 1.382989 2.122019 2.403868 3.361639 0.000000 6 H 2.132872 3.051522 2.707790 3.767948 1.069611 7 C 2.401956 3.358720 1.379302 2.119802 2.794043 8 H 2.702348 3.763197 2.131529 3.051395 2.592099 9 C 3.716250 4.559436 2.446276 2.654851 4.225533 10 N 4.812295 5.596745 3.490493 3.471927 5.364485 11 C 2.441024 2.650929 3.709284 4.554073 1.425636 12 N 3.486376 3.470046 4.806301 5.592986 2.564922 13 C 3.492625 4.036878 2.977303 3.243272 3.768591 14 C 2.878207 3.101203 3.357840 3.866557 2.748677 15 O 3.213829 3.421425 3.161642 3.347768 3.561158 16 O 3.387386 3.284157 4.170656 4.611996 3.207206 17 O 4.391332 4.898836 3.588809 3.582762 4.835663 18 C 3.144073 3.962282 2.840849 3.545781 2.926837 19 H 3.967560 4.882817 3.517521 4.240837 3.618418 20 C 2.770822 3.443676 3.110743 3.928346 2.158321 21 H 3.445591 4.106165 3.971063 4.875382 2.439070 6 7 8 9 10 6 H 0.000000 7 C 2.599814 0.000000 8 H 2.002515 1.069567 0.000000 9 C 3.972944 1.434251 2.106896 0.000000 10 N 5.085704 2.573863 3.156360 1.139674 0.000000 11 C 2.095476 4.217277 3.957066 5.646135 6.783857 12 N 3.141804 5.355835 5.068483 6.783363 7.920261 13 C 4.028895 2.746188 3.371749 3.096573 3.771427 14 C 3.422670 3.696351 4.000593 4.717320 5.665170 15 O 4.158027 3.476126 4.094840 4.142912 4.922854 16 O 4.042105 4.723552 4.986538 5.819651 6.788549 17 O 5.028934 3.245211 3.997738 3.054996 3.376483 18 C 2.881804 2.227175 2.375851 2.957899 3.837497 19 H 3.268994 2.520581 2.403659 2.926482 3.642281 20 C 2.379128 2.958433 2.918808 4.059909 5.059301 21 H 2.449328 3.725623 3.406511 4.856411 5.852440 11 12 13 14 15 11 C 0.000000 12 N 1.139373 0.000000 13 C 4.800222 5.751640 0.000000 14 C 3.146724 3.841402 2.294634 0.000000 15 O 4.285392 5.090435 1.391555 1.388982 0.000000 16 O 3.091735 3.460585 3.417952 1.187007 2.265106 17 O 5.941503 6.914855 1.187052 3.414868 2.265536 18 C 4.003307 4.991146 1.488240 2.321785 2.302269 19 H 4.709523 5.686142 2.225098 3.324969 3.284793 20 C 2.863423 3.735552 2.324186 1.495709 2.308743 21 H 2.748298 3.425044 3.304290 2.225254 3.272716 16 17 18 19 20 16 O 0.000000 17 O 4.472657 0.000000 18 C 3.482957 2.438975 0.000000 19 H 4.457308 2.821723 1.067612 0.000000 20 C 2.442524 3.484296 1.381877 2.186749 0.000000 21 H 2.827061 4.427913 2.184689 2.633049 1.068130 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.755751 -1.255114 -1.019984 2 1 0 -1.291838 -1.031821 -1.920599 3 6 0 0.627677 -1.277201 -1.044709 4 1 0 1.138243 -1.084116 -1.966826 5 6 0 -1.439771 -1.279095 0.181765 6 1 0 -1.041955 -1.813648 1.018463 7 6 0 1.353143 -1.336527 0.126894 8 1 0 0.960054 -1.842086 0.983553 9 6 0 2.785067 -1.256988 0.108342 10 7 0 3.923644 -1.207376 0.102142 11 6 0 -2.859030 -1.148396 0.214289 12 7 0 -3.993601 -1.052958 0.256841 13 6 0 1.204059 1.405563 0.110667 14 6 0 -1.084429 1.436272 -0.054330 15 8 0 0.112306 1.816807 -0.647869 16 8 0 -2.144727 1.783193 -0.459791 17 8 0 2.315059 1.752828 -0.122096 18 6 0 0.659452 0.507661 1.165197 19 1 0 1.233352 0.299126 2.040953 20 6 0 -0.719839 0.542540 1.088239 21 1 0 -1.392734 0.439976 1.911401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1137546 0.5126135 0.3989490 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.3176514258 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.543680822 A.U. after 15 cycles Convg = 0.7773D-08 -V/T = 2.0021 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 -0.000664436 -0.000375752 0.000434525 2 1 0.000157746 -0.000276159 -0.000198977 3 6 0.000194133 -0.001072564 0.000205408 4 1 0.000093682 0.000396993 0.000225527 5 6 -0.000125045 0.000403647 0.001566481 6 1 -0.001134924 0.000826732 -0.000939271 7 6 -0.006018359 0.002455415 -0.000140940 8 1 0.000019471 -0.000195159 -0.000774627 9 6 0.005687498 -0.000125960 -0.000412602 10 7 0.000578564 -0.000066192 -0.000078244 11 6 0.001627726 -0.000191827 0.000297042 12 7 0.000122584 -0.000067647 -0.000000785 13 6 0.000384145 -0.000170816 -0.000583469 14 6 -0.001297625 -0.000027455 -0.000357601 15 8 0.001336392 -0.001462817 -0.000131182 16 8 0.000952830 0.000837711 0.000473402 17 8 -0.001048674 0.000595855 0.000346904 18 6 -0.000159552 -0.000798929 0.000442695 19 1 -0.000098859 -0.000908875 0.000193933 20 6 -0.000526375 0.001790087 0.000307610 21 1 -0.000080922 -0.001566288 -0.000875831 ------------------------------------------------------------------- Cartesian Forces: Max 0.006018359 RMS 0.001288809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006285711 RMS 0.000638613 Search for a saddle point. Step number 35 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 15 17 19 20 21 22 24 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05219 0.00226 0.00687 0.00885 0.01142 Eigenvalues --- 0.01454 0.01556 0.01776 0.02073 0.02296 Eigenvalues --- 0.02370 0.02449 0.02571 0.03508 0.03679 Eigenvalues --- 0.03769 0.04235 0.05377 0.05919 0.06863 Eigenvalues --- 0.08312 0.09159 0.09742 0.10246 0.10433 Eigenvalues --- 0.11263 0.11954 0.12580 0.12689 0.13016 Eigenvalues --- 0.14973 0.15477 0.15694 0.16240 0.18608 Eigenvalues --- 0.18945 0.21545 0.24245 0.26613 0.29061 Eigenvalues --- 0.30067 0.32463 0.33206 0.34061 0.34609 Eigenvalues --- 0.35618 0.37351 0.39844 0.40413 0.40745 Eigenvalues --- 0.47249 0.50497 0.55389 0.63536 0.75012 Eigenvalues --- 1.44222 1.44253 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D5 1 -0.46750 -0.45990 -0.25726 -0.24387 -0.19482 D9 D17 D13 A20 A12 1 -0.18216 0.17737 0.17383 0.15602 0.15379 RFO step: Lambda0=4.640173194D-06 Lambda=-9.92710118D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05762487 RMS(Int)= 0.00156763 Iteration 2 RMS(Cart)= 0.00196176 RMS(Int)= 0.00049614 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00049613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02506 0.00004 0.00000 0.00015 0.00015 2.02521 R2 2.61505 -0.00009 0.00000 0.00131 0.00161 2.61666 R3 2.61347 0.00051 0.00000 -0.00332 -0.00323 2.61024 R4 2.02497 -0.00003 0.00000 0.00017 0.00017 2.02514 R5 2.60650 0.00094 0.00000 0.00364 0.00385 2.61036 R6 2.02127 0.00143 0.00000 0.00416 0.00468 2.02596 R7 2.69406 0.00174 0.00000 0.00277 0.00277 2.69684 R8 4.07864 0.00001 0.00000 0.05247 0.05230 4.13093 R9 4.60917 -0.00015 0.00000 0.03444 0.03477 4.64395 R10 4.49590 -0.00033 0.00000 -0.01539 -0.01615 4.47975 R11 2.02119 0.00038 0.00000 0.00287 0.00353 2.02472 R12 2.71034 -0.00629 0.00000 -0.02190 -0.02190 2.68844 R13 4.20875 -0.00055 0.00000 -0.05726 -0.05720 4.15156 R14 4.76321 -0.00081 0.00000 -0.09640 -0.09623 4.66698 R15 4.48971 0.00012 0.00000 0.00231 0.00168 4.49139 R16 2.15367 -0.00058 0.00000 -0.00054 -0.00054 2.15314 R17 2.15310 0.00012 0.00000 0.00017 0.00017 2.15327 R18 2.62966 0.00089 0.00000 -0.00007 -0.00004 2.62962 R19 2.24320 0.00117 0.00000 0.00120 0.00120 2.24441 R20 2.81237 0.00001 0.00000 0.00395 0.00400 2.81637 R21 2.62480 -0.00065 0.00000 -0.00039 -0.00041 2.62438 R22 2.24312 0.00105 0.00000 0.00248 0.00248 2.24560 R23 2.82648 -0.00025 0.00000 -0.00980 -0.00985 2.81663 R24 2.01749 -0.00008 0.00000 -0.00051 -0.00024 2.01726 R25 2.61137 -0.00035 0.00000 -0.00259 -0.00288 2.60849 R26 2.01847 -0.00006 0.00000 -0.00159 -0.00130 2.01717 A1 2.08108 0.00030 0.00000 0.00098 0.00080 2.08188 A2 2.07885 0.00002 0.00000 0.00182 0.00181 2.08066 A3 2.10563 -0.00032 0.00000 -0.00087 -0.00082 2.10482 A4 2.08154 -0.00007 0.00000 -0.00026 -0.00046 2.08108 A5 2.10752 0.00001 0.00000 -0.00103 -0.00084 2.10668 A6 2.08070 0.00004 0.00000 -0.00045 -0.00058 2.08012 A7 2.09954 -0.00020 0.00000 -0.00069 -0.00008 2.09946 A8 2.10670 -0.00021 0.00000 0.00158 0.00133 2.10802 A9 1.75721 0.00027 0.00000 0.00903 0.00874 1.76595 A10 2.20737 0.00029 0.00000 0.00944 0.00757 2.21494 A11 1.98039 0.00039 0.00000 0.00429 0.00388 1.98427 A12 1.35957 -0.00046 0.00000 -0.05930 -0.05910 1.30048 A13 1.81843 0.00025 0.00000 0.01218 0.01246 1.83089 A14 1.50916 0.00032 0.00000 0.03551 0.03600 1.54516 A15 2.10291 0.00001 0.00000 -0.00364 -0.00288 2.10004 A16 2.10800 -0.00004 0.00000 0.00073 0.00059 2.10859 A17 1.76864 0.00007 0.00000 -0.00556 -0.00592 1.76273 A18 2.20448 0.00014 0.00000 0.00653 0.00498 2.20946 A19 1.98613 -0.00005 0.00000 -0.00071 -0.00126 1.98487 A20 1.24618 0.00021 0.00000 0.04752 0.04763 1.29381 A21 1.84530 -0.00013 0.00000 -0.01223 -0.01171 1.83360 A22 1.59208 -0.00016 0.00000 -0.03943 -0.03902 1.55306 A23 2.14236 0.00025 0.00000 0.00269 0.00280 2.14516 A24 1.85193 -0.00028 0.00000 -0.00235 -0.00261 1.84932 A25 2.28887 0.00003 0.00000 -0.00040 -0.00028 2.28859 A26 2.14550 0.00002 0.00000 -0.00052 -0.00034 2.14516 A27 1.85471 0.00001 0.00000 -0.00286 -0.00327 1.85144 A28 2.28274 -0.00002 0.00000 0.00355 0.00375 2.28649 A29 1.94128 -0.00001 0.00000 -0.00107 -0.00124 1.94005 A30 1.62609 0.00007 0.00000 0.01364 0.01463 1.64073 A31 1.88160 0.00012 0.00000 0.01755 0.01640 1.89800 A32 2.09005 0.00017 0.00000 0.01729 0.01704 2.10709 A33 1.37099 -0.00019 0.00000 0.00328 0.00376 1.37475 A34 1.71832 0.00002 0.00000 -0.01582 -0.01622 1.70210 A35 2.09714 0.00017 0.00000 0.00055 0.00047 2.09761 A36 1.88658 -0.00008 0.00000 -0.00357 -0.00359 1.88299 A37 2.19834 -0.00009 0.00000 0.00171 0.00190 2.20024 A38 1.67316 -0.00025 0.00000 -0.02575 -0.02469 1.64847 A39 1.91243 0.00001 0.00000 -0.01118 -0.01249 1.89994 A40 2.13692 0.00013 0.00000 -0.02043 -0.02050 2.11642 A41 1.68281 -0.00027 0.00000 0.01557 0.01524 1.69804 A42 1.41235 -0.00020 0.00000 -0.03630 -0.03595 1.37640 A43 1.87646 0.00030 0.00000 0.00511 0.00480 1.88126 A44 2.08578 -0.00003 0.00000 0.01158 0.01086 2.09663 A45 2.19377 -0.00011 0.00000 0.00601 0.00612 2.19989 A46 3.15408 0.00012 0.00000 0.00086 0.00086 3.15494 A47 3.15245 0.00010 0.00000 0.00206 0.00206 3.15451 A48 3.13500 -0.00002 0.00000 -0.00233 -0.00233 3.13267 A49 3.15423 -0.00013 0.00000 -0.00342 -0.00342 3.15081 D1 -0.01474 0.00024 0.00000 0.01491 0.01479 0.00006 D2 2.95020 0.00007 0.00000 0.00357 0.00287 2.95306 D3 -2.95399 0.00025 0.00000 0.00371 0.00414 -2.94985 D4 0.01095 0.00009 0.00000 -0.00762 -0.00779 0.00316 D5 2.76752 0.00022 0.00000 0.00835 0.00817 2.77569 D6 0.11371 0.00015 0.00000 -0.00505 -0.00518 0.10854 D7 -1.87091 -0.00027 0.00000 -0.02766 -0.02797 -1.89887 D8 -1.81458 -0.00039 0.00000 -0.06996 -0.07018 -1.88476 D9 -0.57616 0.00024 0.00000 0.01943 0.01870 -0.55746 D10 3.05322 0.00017 0.00000 0.00603 0.00536 3.05857 D11 1.06860 -0.00025 0.00000 -0.01657 -0.01744 1.05116 D12 1.12493 -0.00037 0.00000 -0.05887 -0.05965 1.06527 D13 0.54414 0.00033 0.00000 0.01013 0.01074 0.55488 D14 -3.05824 0.00012 0.00000 0.00080 0.00156 -3.05669 D15 -1.03051 -0.00001 0.00000 -0.01863 -0.01747 -1.04798 D16 -0.99997 -0.00004 0.00000 -0.05585 -0.05565 -1.05562 D17 -2.77403 0.00015 0.00000 -0.00118 -0.00117 -2.77519 D18 -0.09322 -0.00006 0.00000 -0.01051 -0.01035 -0.10358 D19 1.93451 -0.00019 0.00000 -0.02994 -0.02938 1.90513 D20 1.96505 -0.00022 0.00000 -0.06716 -0.06756 1.89749 D21 0.94507 0.00031 0.00000 0.06962 0.06961 1.01468 D22 -0.99141 0.00009 0.00000 0.07762 0.07730 -0.91411 D23 -1.24895 0.00031 0.00000 0.05879 0.05877 -1.19018 D24 3.09776 0.00009 0.00000 0.06679 0.06647 -3.11896 D25 -1.09753 0.00022 0.00000 0.07199 0.07171 -1.02583 D26 0.82494 0.00019 0.00000 0.07623 0.07645 0.90139 D27 1.11511 0.00016 0.00000 0.06440 0.06421 1.17932 D28 3.03759 0.00012 0.00000 0.06864 0.06896 3.10654 D29 -2.98558 0.00036 0.00000 0.01544 0.01479 -2.97079 D30 0.16202 0.00034 0.00000 0.02369 0.02321 0.18523 D31 1.80178 0.00000 0.00000 0.03120 0.03053 1.83231 D32 1.82802 -0.00008 0.00000 -0.00497 -0.00563 1.82239 D33 -2.81663 -0.00012 0.00000 0.01040 0.01031 -2.80632 D34 -0.11626 -0.00014 0.00000 0.00810 0.00827 -0.10799 D35 -1.33310 -0.00002 0.00000 0.04040 0.03989 -1.29321 D36 -1.30686 -0.00011 0.00000 0.00423 0.00374 -1.30312 D37 0.33167 -0.00015 0.00000 0.01960 0.01968 0.35135 D38 3.03205 -0.00017 0.00000 0.01730 0.01763 3.04968 D39 3.01930 -0.00032 0.00000 -0.05153 -0.05081 2.96849 D40 -0.14340 -0.00037 0.00000 -0.04390 -0.04338 -0.18677 D41 -1.90200 0.00028 0.00000 0.06845 0.06917 -1.83283 D42 -1.85247 0.00031 0.00000 0.03481 0.03545 -1.81702 D43 0.06462 0.00027 0.00000 0.04774 0.04747 0.11209 D44 2.71458 0.00052 0.00000 0.08931 0.08963 2.80421 D45 1.21620 0.00023 0.00000 0.07682 0.07735 1.29355 D46 1.26573 0.00026 0.00000 0.04318 0.04363 1.30936 D47 -3.10037 0.00022 0.00000 0.05612 0.05565 -3.04472 D48 -0.45041 0.00046 0.00000 0.09769 0.09782 -0.35259 D49 0.09251 -0.00028 0.00000 -0.08597 -0.08603 0.00647 D50 0.50996 0.00000 0.00000 -0.06777 -0.06879 0.44118 D51 -1.70618 -0.00013 0.00000 -0.05440 -0.05511 -1.76129 D52 1.96580 -0.00044 0.00000 -0.10124 -0.10214 1.86367 D53 -0.35493 -0.00035 0.00000 -0.07539 -0.07429 -0.42922 D54 0.06252 -0.00007 0.00000 -0.05720 -0.05704 0.00548 D55 -2.15362 -0.00021 0.00000 -0.04382 -0.04337 -2.19699 D56 1.51836 -0.00051 0.00000 -0.09066 -0.09039 1.42797 D57 1.83009 -0.00019 0.00000 -0.06531 -0.06464 1.76546 D58 2.24755 0.00009 0.00000 -0.04711 -0.04739 2.20016 D59 0.03141 -0.00004 0.00000 -0.03374 -0.03372 -0.00231 D60 -2.57980 -0.00034 0.00000 -0.08057 -0.08074 -2.66053 D61 -1.78517 -0.00013 0.00000 -0.06827 -0.06743 -1.85260 D62 -1.36772 0.00015 0.00000 -0.05007 -0.05018 -1.41790 D63 2.69933 0.00002 0.00000 -0.03670 -0.03651 2.66282 D64 0.08813 -0.00028 0.00000 -0.08353 -0.08353 0.00460 Item Value Threshold Converged? Maximum Force 0.006286 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.269909 0.001800 NO RMS Displacement 0.057599 0.001200 NO Predicted change in Energy=-5.989541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696287 -1.189709 0.675525 2 1 0 1.222898 -1.618903 1.504381 3 6 0 -0.688341 -1.181745 0.683666 4 1 0 -1.209306 -1.605042 1.519047 5 6 0 1.398054 -0.460002 -0.264147 6 1 0 0.992181 -0.309030 -1.244887 7 6 0 -1.394941 -0.447671 -0.249047 8 1 0 -1.000194 -0.301717 -1.234364 9 6 0 -2.812930 -0.354725 -0.180938 10 7 0 -3.949466 -0.282875 -0.144429 11 6 0 2.822289 -0.384041 -0.215063 12 7 0 3.960036 -0.325292 -0.193797 13 6 0 -1.124607 1.559244 1.596040 14 6 0 1.168781 1.540680 1.593399 15 8 0 0.023354 1.389660 2.364018 16 8 0 2.258300 1.609325 2.062799 17 8 0 -2.210847 1.642879 2.069002 18 6 0 -0.668853 1.581485 0.177251 19 1 0 -1.294548 1.997516 -0.581005 20 6 0 0.711436 1.568352 0.175074 21 1 0 1.342246 1.976001 -0.583430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071694 0.000000 3 C 1.384675 2.125445 0.000000 4 H 2.124927 2.432288 1.071656 0.000000 5 C 1.381279 2.121655 2.402562 3.359944 0.000000 6 H 2.133338 3.054091 2.702795 3.763711 1.072090 7 C 2.403891 3.361455 1.381341 2.121351 2.793063 8 H 2.704488 3.765347 2.133199 3.053466 2.591904 9 C 3.707470 4.552620 2.438315 2.650444 4.213121 10 N 4.803925 5.590786 3.482620 3.467529 5.351792 11 C 2.441748 2.653191 3.710602 4.555408 1.427104 12 N 3.486401 3.471190 4.807376 5.594077 2.566486 13 C 3.423411 3.952189 2.921605 3.166356 3.728467 14 C 2.919036 3.161300 3.418789 3.944160 2.739667 15 O 3.155471 3.351020 3.153129 3.346890 3.495469 16 O 3.492707 3.435890 4.286580 4.759423 3.230605 17 O 4.291476 4.769552 3.495094 3.443041 4.784335 18 C 3.129122 3.947465 2.809319 3.499495 2.938470 19 H 3.962411 4.874921 3.474849 4.170841 3.659221 20 C 2.803137 3.491023 3.127470 3.945370 2.185996 21 H 3.467557 4.158910 3.962344 4.873879 2.457471 6 7 8 9 10 6 H 0.000000 7 C 2.590226 0.000000 8 H 1.992416 1.071437 0.000000 9 C 3.951321 1.422663 2.097266 0.000000 10 N 5.062762 2.561972 3.144283 1.139390 0.000000 11 C 2.101300 4.217847 3.956909 5.635399 6.772879 12 N 3.148527 5.356660 5.068256 6.773042 7.909770 13 C 4.005259 2.739550 3.389666 3.109881 3.795057 14 C 3.392416 3.731062 4.011873 4.753405 5.704546 15 O 4.104677 3.495062 4.105698 4.190965 4.987282 16 O 4.027894 4.787696 5.014094 5.882960 6.854825 17 O 5.005117 3.226369 4.019871 3.068413 3.410367 18 C 2.890598 2.196908 2.376740 2.911061 3.787048 19 H 3.315120 2.469658 2.408318 2.828175 3.526949 20 C 2.370584 2.946362 2.900577 4.030648 5.025249 21 H 2.404461 3.671265 3.331476 4.781189 5.770395 11 12 13 14 15 11 C 0.000000 12 N 1.139461 0.000000 13 C 4.757567 5.710393 0.000000 14 C 3.115956 3.803555 2.293465 0.000000 15 O 4.199014 4.998095 1.391533 1.388763 0.000000 16 O 3.079001 3.425036 3.415323 1.188318 2.265826 17 O 5.887089 6.861032 1.187689 3.414458 2.267776 18 C 4.025578 5.019969 1.490358 2.320353 2.301716 19 H 4.770124 5.758127 2.227215 3.317337 3.283217 20 C 2.901680 3.778274 2.321698 1.490496 2.301492 21 H 2.809986 3.507219 3.318002 2.226698 3.281878 16 17 18 19 20 16 O 0.000000 17 O 4.469277 0.000000 18 C 3.481995 2.441360 0.000000 19 H 4.445573 2.826289 1.067487 0.000000 20 C 2.440896 3.483139 1.380353 2.186277 0.000000 21 H 2.824206 4.446441 2.186046 2.636883 1.067440 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.693486 -1.260956 -1.035906 2 1 0 -1.218072 -1.049895 -1.946285 3 6 0 0.691189 -1.261015 -1.036523 4 1 0 1.214215 -1.049859 -1.947734 5 6 0 -1.396028 -1.303776 0.152594 6 1 0 -0.994710 -1.824403 0.999511 7 6 0 1.397031 -1.307598 0.149950 8 1 0 0.997700 -1.828423 0.996857 9 6 0 2.815915 -1.204314 0.158342 10 7 0 3.953052 -1.135217 0.177177 11 6 0 -2.819481 -1.202353 0.163612 12 7 0 -3.956714 -1.134383 0.184879 13 6 0 1.149160 1.418278 0.034658 14 6 0 -1.144278 1.421264 0.023930 15 8 0 0.004482 1.793546 -0.661942 16 8 0 -2.230731 1.785473 -0.290826 17 8 0 2.238502 1.778336 -0.272418 18 6 0 0.685660 0.523810 1.132957 19 1 0 1.309640 0.347417 1.980933 20 6 0 -0.694674 0.523729 1.125685 21 1 0 -1.327209 0.351112 1.968022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1169138 0.5137855 0.3994815 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 934.1012255535 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.544169330 A.U. after 16 cycles Convg = 0.7869D-08 -V/T = 2.0021 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 -0.000280277 0.000024755 -0.000228044 2 1 -0.000004854 0.000036767 -0.000088464 3 6 0.000125630 -0.000190236 -0.000351321 4 1 -0.000051910 0.000067349 -0.000030316 5 6 0.000257654 -0.000413677 -0.000704658 6 1 0.000339062 -0.000109804 0.000840865 7 6 0.002843405 -0.000580395 -0.000200224 8 1 0.000094512 0.000049816 0.000442376 9 6 -0.002587561 0.000155165 0.000063666 10 7 -0.000290182 0.000064737 0.000059512 11 6 -0.000280510 -0.000077891 -0.000025038 12 7 -0.000004110 0.000041361 0.000043267 13 6 -0.000061386 -0.000332838 0.000008953 14 6 0.002113091 -0.000208422 0.000283158 15 8 -0.001068832 -0.000116799 0.001049577 16 8 -0.001056110 0.000196250 -0.000542012 17 8 0.000490990 0.000394493 -0.000067211 18 6 -0.000405366 0.000550425 -0.000298686 19 1 0.000131316 -0.000336926 0.000039281 20 6 -0.000102722 0.000879163 -0.000301942 21 1 -0.000201841 -0.000093291 0.000007261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843405 RMS 0.000665338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002888550 RMS 0.000322603 Search for a saddle point. Step number 36 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 18 19 20 21 25 26 27 28 29 30 31 32 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05379 0.00275 0.00775 0.00930 0.01194 Eigenvalues --- 0.01444 0.01522 0.01772 0.02063 0.02232 Eigenvalues --- 0.02362 0.02458 0.02625 0.03532 0.03678 Eigenvalues --- 0.03781 0.04247 0.05374 0.05926 0.06919 Eigenvalues --- 0.08223 0.09117 0.09745 0.10202 0.10436 Eigenvalues --- 0.11275 0.11959 0.12588 0.12702 0.13115 Eigenvalues --- 0.15017 0.15486 0.15700 0.16290 0.18635 Eigenvalues --- 0.19027 0.21729 0.24304 0.26766 0.29093 Eigenvalues --- 0.30089 0.32499 0.33296 0.34074 0.34553 Eigenvalues --- 0.35841 0.37899 0.39852 0.40420 0.40746 Eigenvalues --- 0.47271 0.50535 0.55396 0.63610 0.75114 Eigenvalues --- 1.44227 1.44254 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D5 1 -0.47513 -0.45156 -0.26137 -0.23848 -0.18946 D9 D17 D13 D60 A12 1 -0.17885 0.17669 0.17625 0.15182 0.15057 RFO step: Lambda0=6.881037115D-06 Lambda=-6.25095141D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00566598 RMS(Int)= 0.00001640 Iteration 2 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02521 -0.00009 0.00000 -0.00015 -0.00015 2.02505 R2 2.61666 -0.00012 0.00000 -0.00144 -0.00143 2.61523 R3 2.61024 -0.00008 0.00000 0.00069 0.00069 2.61093 R4 2.02514 -0.00002 0.00000 -0.00007 -0.00007 2.02506 R5 2.61036 -0.00029 0.00000 0.00050 0.00050 2.61086 R6 2.02596 -0.00087 0.00000 -0.00217 -0.00216 2.02380 R7 2.69684 -0.00029 0.00000 -0.00086 -0.00086 2.69597 R8 4.13093 0.00046 0.00000 0.00570 0.00569 4.13663 R9 4.64395 0.00018 0.00000 0.00617 0.00617 4.65012 R10 4.47975 -0.00002 0.00000 0.00031 0.00031 4.48006 R11 2.02472 -0.00037 0.00000 -0.00074 -0.00074 2.02398 R12 2.68844 0.00289 0.00000 0.00774 0.00774 2.69618 R13 4.15156 0.00041 0.00000 -0.01375 -0.01375 4.13781 R14 4.66698 0.00002 0.00000 -0.01592 -0.01591 4.65107 R15 4.49139 -0.00008 0.00000 -0.01050 -0.01051 4.48088 R16 2.15314 0.00030 0.00000 0.00015 0.00015 2.15329 R17 2.15327 0.00000 0.00000 0.00001 0.00001 2.15328 R18 2.62962 0.00000 0.00000 -0.00085 -0.00085 2.62876 R19 2.24441 -0.00045 0.00000 -0.00026 -0.00026 2.24415 R20 2.81637 0.00024 0.00000 0.00079 0.00080 2.81716 R21 2.62438 0.00105 0.00000 0.00487 0.00487 2.62925 R22 2.24560 -0.00117 0.00000 -0.00170 -0.00170 2.24389 R23 2.81663 0.00048 0.00000 0.00070 0.00070 2.81733 R24 2.01726 -0.00028 0.00000 -0.00048 -0.00048 2.01678 R25 2.60849 0.00008 0.00000 0.00127 0.00127 2.60976 R26 2.01717 -0.00025 0.00000 -0.00041 -0.00041 2.01676 A1 2.08188 -0.00002 0.00000 -0.00008 -0.00008 2.08180 A2 2.08066 -0.00008 0.00000 -0.00085 -0.00085 2.07981 A3 2.10482 0.00010 0.00000 0.00110 0.00110 2.10591 A4 2.08108 0.00009 0.00000 0.00072 0.00072 2.08180 A5 2.10668 -0.00004 0.00000 -0.00074 -0.00074 2.10594 A6 2.08012 -0.00006 0.00000 -0.00039 -0.00039 2.07973 A7 2.09946 -0.00005 0.00000 -0.00041 -0.00040 2.09906 A8 2.10802 0.00004 0.00000 -0.00047 -0.00047 2.10756 A9 1.76595 0.00012 0.00000 0.00172 0.00171 1.76766 A10 2.21494 0.00004 0.00000 0.00110 0.00107 2.21602 A11 1.98427 0.00000 0.00000 0.00069 0.00068 1.98494 A12 1.30048 -0.00007 0.00000 -0.00511 -0.00511 1.29537 A13 1.83089 -0.00008 0.00000 0.00062 0.00062 1.83151 A14 1.54516 0.00002 0.00000 0.00406 0.00406 1.54923 A15 2.10004 -0.00015 0.00000 -0.00093 -0.00094 2.09910 A16 2.10859 0.00004 0.00000 -0.00105 -0.00105 2.10755 A17 1.76273 0.00019 0.00000 0.00472 0.00472 1.76745 A18 2.20946 0.00013 0.00000 0.00625 0.00625 2.21571 A19 1.98487 0.00013 0.00000 0.00019 0.00018 1.98505 A20 1.29381 -0.00008 0.00000 0.00143 0.00143 1.29524 A21 1.83360 -0.00010 0.00000 -0.00201 -0.00201 1.83159 A22 1.55306 -0.00005 0.00000 -0.00366 -0.00366 1.54941 A23 2.14516 -0.00033 0.00000 -0.00007 -0.00007 2.14509 A24 1.84932 0.00043 0.00000 0.00162 0.00162 1.85094 A25 2.28859 -0.00011 0.00000 -0.00149 -0.00150 2.28710 A26 2.14516 0.00011 0.00000 0.00002 0.00002 2.14518 A27 1.85144 0.00001 0.00000 -0.00073 -0.00073 1.85070 A28 2.28649 -0.00011 0.00000 0.00075 0.00075 2.28725 A29 1.94005 -0.00041 0.00000 -0.00169 -0.00169 1.93836 A30 1.64073 0.00020 0.00000 0.00670 0.00670 1.64743 A31 1.89800 -0.00002 0.00000 0.00111 0.00111 1.89911 A32 2.10709 0.00011 0.00000 0.00770 0.00771 2.11479 A33 1.37475 -0.00004 0.00000 -0.00106 -0.00106 1.37369 A34 1.70210 -0.00003 0.00000 -0.00138 -0.00138 1.70072 A35 2.09761 0.00002 0.00000 0.00000 -0.00001 2.09760 A36 1.88299 -0.00006 0.00000 -0.00104 -0.00104 1.88195 A37 2.20024 0.00002 0.00000 -0.00139 -0.00139 2.19886 A38 1.64847 0.00018 0.00000 -0.00077 -0.00076 1.64770 A39 1.89994 -0.00012 0.00000 -0.00074 -0.00075 1.89919 A40 2.11642 -0.00003 0.00000 -0.00129 -0.00130 2.11512 A41 1.69804 0.00002 0.00000 0.00275 0.00275 1.70079 A42 1.37640 -0.00003 0.00000 -0.00265 -0.00264 1.37375 A43 1.88126 0.00004 0.00000 0.00070 0.00070 1.88196 A44 2.09663 -0.00001 0.00000 0.00071 0.00070 2.09734 A45 2.19989 -0.00002 0.00000 -0.00100 -0.00100 2.19890 A46 3.15494 -0.00015 0.00000 -0.00163 -0.00163 3.15331 A47 3.15451 -0.00013 0.00000 -0.00114 -0.00114 3.15337 A48 3.13267 0.00000 0.00000 0.00009 0.00009 3.13277 A49 3.15081 0.00001 0.00000 -0.00029 -0.00029 3.15052 D1 0.00006 0.00001 0.00000 0.00014 0.00014 0.00019 D2 2.95306 -0.00007 0.00000 -0.00239 -0.00239 2.95068 D3 -2.94985 0.00004 0.00000 -0.00076 -0.00075 -2.95060 D4 0.00316 -0.00004 0.00000 -0.00328 -0.00328 -0.00012 D5 2.77569 0.00000 0.00000 -0.00367 -0.00367 2.77202 D6 0.10854 0.00001 0.00000 -0.00339 -0.00339 0.10515 D7 -1.89887 0.00000 0.00000 -0.00523 -0.00523 -1.90410 D8 -1.88476 -0.00011 0.00000 -0.01044 -0.01044 -1.89521 D9 -0.55746 -0.00002 0.00000 -0.00269 -0.00269 -0.56016 D10 3.05857 -0.00001 0.00000 -0.00241 -0.00242 3.05616 D11 1.05116 -0.00002 0.00000 -0.00425 -0.00425 1.04691 D12 1.06527 -0.00013 0.00000 -0.00946 -0.00947 1.05581 D13 0.55488 -0.00002 0.00000 0.00540 0.00540 0.56028 D14 -3.05669 0.00004 0.00000 0.00103 0.00103 -3.05565 D15 -1.04798 0.00008 0.00000 0.00151 0.00151 -1.04647 D16 -1.05562 0.00013 0.00000 0.00028 0.00028 -1.05533 D17 -2.77519 -0.00009 0.00000 0.00299 0.00300 -2.77220 D18 -0.10358 -0.00002 0.00000 -0.00137 -0.00137 -0.10495 D19 1.90513 0.00002 0.00000 -0.00090 -0.00089 1.90424 D20 1.89749 0.00007 0.00000 -0.00212 -0.00212 1.89537 D21 1.01468 0.00021 0.00000 0.00887 0.00887 1.02355 D22 -0.91411 0.00012 0.00000 0.00858 0.00858 -0.90553 D23 -1.19018 0.00014 0.00000 0.00830 0.00831 -1.18187 D24 -3.11896 0.00005 0.00000 0.00801 0.00801 -3.11095 D25 -1.02583 -0.00007 0.00000 0.00248 0.00247 -1.02336 D26 0.90139 -0.00006 0.00000 0.00419 0.00419 0.90558 D27 1.17932 0.00002 0.00000 0.00267 0.00266 1.18198 D28 3.10654 0.00003 0.00000 0.00438 0.00438 3.11092 D29 -2.97079 0.00008 0.00000 0.00968 0.00968 -2.96111 D30 0.18523 -0.00003 0.00000 0.00593 0.00592 0.19115 D31 1.83231 -0.00003 0.00000 -0.00146 -0.00146 1.83085 D32 1.82239 -0.00008 0.00000 -0.00313 -0.00314 1.81926 D33 -2.80632 -0.00004 0.00000 0.00035 0.00035 -2.80597 D34 -0.10799 -0.00007 0.00000 -0.00494 -0.00494 -0.11293 D35 -1.29321 -0.00014 0.00000 -0.00566 -0.00566 -1.29887 D36 -1.30312 -0.00019 0.00000 -0.00734 -0.00734 -1.31046 D37 0.35135 -0.00016 0.00000 -0.00386 -0.00386 0.34750 D38 3.04968 -0.00018 0.00000 -0.00915 -0.00915 3.04053 D39 2.96849 -0.00005 0.00000 -0.00792 -0.00791 2.96058 D40 -0.18677 0.00009 0.00000 -0.00462 -0.00461 -0.19139 D41 -1.83283 -0.00002 0.00000 0.00245 0.00245 -1.83038 D42 -1.81702 -0.00011 0.00000 -0.00187 -0.00186 -1.81888 D43 0.11209 -0.00007 0.00000 0.00151 0.00151 0.11360 D44 2.80421 -0.00005 0.00000 0.00202 0.00202 2.80623 D45 1.29355 0.00014 0.00000 0.00612 0.00612 1.29967 D46 1.30936 0.00005 0.00000 0.00180 0.00181 1.31117 D47 -3.04472 0.00009 0.00000 0.00518 0.00518 -3.03954 D48 -0.35259 0.00011 0.00000 0.00569 0.00569 -0.34690 D49 0.00647 0.00003 0.00000 -0.00655 -0.00655 -0.00007 D50 0.44118 -0.00016 0.00000 -0.00549 -0.00550 0.43567 D51 -1.76129 -0.00015 0.00000 -0.00567 -0.00568 -1.76697 D52 1.86367 -0.00018 0.00000 -0.00682 -0.00683 1.85684 D53 -0.42922 0.00013 0.00000 -0.00654 -0.00654 -0.43576 D54 0.00548 -0.00005 0.00000 -0.00549 -0.00549 -0.00001 D55 -2.19699 -0.00004 0.00000 -0.00567 -0.00567 -2.20265 D56 1.42797 -0.00007 0.00000 -0.00682 -0.00682 1.42116 D57 1.76546 0.00023 0.00000 0.00102 0.00102 1.76648 D58 2.20016 0.00004 0.00000 0.00207 0.00206 2.20222 D59 -0.00231 0.00005 0.00000 0.00189 0.00189 -0.00042 D60 -2.66053 0.00002 0.00000 0.00074 0.00074 -2.65979 D61 -1.85260 0.00020 0.00000 -0.00421 -0.00420 -1.85680 D62 -1.41790 0.00001 0.00000 -0.00316 -0.00316 -1.42106 D63 2.66282 0.00002 0.00000 -0.00334 -0.00334 2.65949 D64 0.00460 -0.00001 0.00000 -0.00448 -0.00448 0.00011 Item Value Threshold Converged? Maximum Force 0.002889 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.026582 0.001800 NO RMS Displacement 0.005665 0.001200 NO Predicted change in Energy=-2.789197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695401 -1.194284 0.672894 2 1 0 1.220738 -1.626882 1.500682 3 6 0 -0.688479 -1.186144 0.679236 4 1 0 -1.211260 -1.612419 1.511914 5 6 0 1.399997 -0.462026 -0.263209 6 1 0 0.997588 -0.310122 -1.243984 7 6 0 -1.392978 -0.445520 -0.250276 8 1 0 -0.997896 -0.298240 -1.234837 9 6 0 -2.815016 -0.351708 -0.182142 10 7 0 -3.951485 -0.278205 -0.144315 11 6 0 2.823536 -0.385415 -0.208539 12 7 0 3.961113 -0.325614 -0.181601 13 6 0 -1.122308 1.558996 1.600506 14 6 0 1.171513 1.545539 1.589735 15 8 0 0.027111 1.389974 2.365603 16 8 0 2.261015 1.623391 2.055441 17 8 0 -2.206596 1.649106 2.076404 18 6 0 -0.672502 1.577067 0.179319 19 1 0 -1.300638 1.992179 -0.577063 20 6 0 0.708481 1.568608 0.172784 21 1 0 1.334498 1.976108 -0.589458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071612 0.000000 3 C 1.383918 2.124648 0.000000 4 H 2.124652 2.432067 1.071617 0.000000 5 C 1.381646 2.121399 2.402973 3.360525 0.000000 6 H 2.132482 3.052351 2.703518 3.764301 1.070947 7 C 2.402960 3.360503 1.381606 2.121317 2.793053 8 H 2.703625 3.764398 2.132554 3.052414 2.592446 9 C 3.709993 4.554698 2.441397 2.651650 4.217236 10 N 4.806306 5.592569 3.485656 3.468725 5.355957 11 C 2.441342 2.651724 3.709927 4.554677 1.426647 12 N 3.485631 3.468866 4.806272 5.592611 2.566044 13 C 3.427110 3.955963 2.927925 3.173899 3.730949 14 C 2.928124 3.174052 3.427925 3.956812 2.741518 15 O 3.160738 3.357715 3.161058 3.358082 3.496479 16 O 3.507403 3.457486 4.299644 4.777299 3.235190 17 O 4.298405 4.775999 3.506480 3.456427 4.789381 18 C 3.129722 3.949132 2.808115 3.498413 2.940916 19 H 3.962337 4.875650 3.471998 4.167127 3.662657 20 C 2.807820 3.498124 3.129960 3.949380 2.189008 21 H 3.471796 4.166913 3.962558 4.875877 2.460737 6 7 8 9 10 6 H 0.000000 7 C 2.592411 0.000000 8 H 1.995541 1.071047 0.000000 9 C 3.957928 1.426757 2.100702 0.000000 10 N 5.069873 2.566161 3.148543 1.139471 0.000000 11 C 2.100452 4.217148 3.957806 5.638715 6.776173 12 N 3.148234 5.355873 5.069697 6.776179 7.912827 13 C 4.009823 2.741667 3.391751 3.113500 3.797888 14 C 3.391709 3.731832 4.010494 4.757258 5.707721 15 O 4.106247 3.496929 4.106564 4.195491 4.991165 16 O 4.027521 4.790447 5.013890 5.888453 6.859311 17 O 5.013017 3.234636 4.027086 3.078061 3.419175 18 C 2.894214 2.189634 2.371180 2.905373 3.781336 19 H 3.320726 2.461239 2.402153 2.818353 3.516946 20 C 2.370746 2.941397 2.894519 4.028475 5.022604 21 H 2.401824 3.663121 3.321030 4.775260 5.763827 11 12 13 14 15 11 C 0.000000 12 N 1.139466 0.000000 13 C 4.756371 5.706910 0.000000 14 C 3.113126 3.797461 2.293886 0.000000 15 O 4.195021 4.990777 1.391081 1.391340 0.000000 16 O 3.078529 3.419548 3.414379 1.187416 2.267380 17 O 5.887484 6.858479 1.187552 3.414556 2.267208 18 C 4.027909 5.022036 1.490779 2.321779 2.303106 19 H 4.774681 5.763209 2.227388 3.317534 3.284030 20 C 2.904663 3.780645 2.321695 1.490866 2.303178 21 H 2.817645 3.516159 3.317503 2.227294 3.284083 16 17 18 19 20 16 O 0.000000 17 O 4.467734 0.000000 18 C 3.482456 2.440812 0.000000 19 H 4.444261 2.824774 1.067233 0.000000 20 C 2.440852 3.482516 1.381024 2.185919 0.000000 21 H 2.824594 4.444446 2.185933 2.635215 1.067225 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.691573 -1.270537 -1.033843 2 1 0 -1.215588 -1.065253 -1.945774 3 6 0 0.692345 -1.270546 -1.033758 4 1 0 1.216479 -1.065091 -1.945589 5 6 0 -1.396205 -1.306926 0.154060 6 1 0 -0.997465 -1.824601 1.002557 7 6 0 1.396848 -1.306798 0.154181 8 1 0 0.998076 -1.824501 1.002771 9 6 0 2.819711 -1.201752 0.162069 10 7 0 3.956753 -1.129622 0.180154 11 6 0 -2.819004 -1.202490 0.161799 12 7 0 -3.956074 -1.130895 0.179892 13 6 0 1.146482 1.420447 0.026932 14 6 0 -1.147403 1.420321 0.027011 15 8 0 -0.000348 1.791834 -0.667300 16 8 0 -2.234262 1.787649 -0.279202 17 8 0 2.233472 1.787504 -0.279663 18 6 0 0.690209 0.523341 1.126677 19 1 0 1.317249 0.349841 1.972671 20 6 0 -0.690815 0.522959 1.126533 21 1 0 -1.317965 0.349215 1.972384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1151095 0.5136410 0.3990432 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.7077340938 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.544197048 A.U. after 13 cycles Convg = 0.4986D-08 -V/T = 2.0021 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 -0.000002100 -0.000018107 -0.000029925 2 1 -0.000004476 0.000004611 0.000004520 3 6 0.000006009 0.000016264 0.000012269 4 1 0.000011195 -0.000002048 0.000002333 5 6 -0.000015277 0.000014959 0.000021086 6 1 -0.000001157 -0.000003285 -0.000001460 7 6 -0.000032660 0.000061886 -0.000064465 8 1 -0.000038988 -0.000008668 0.000069579 9 6 0.000065098 -0.000022473 -0.000006959 10 7 0.000010329 0.000001875 -0.000007543 11 6 0.000020885 -0.000017176 -0.000004054 12 7 0.000004078 0.000001858 -0.000000201 13 6 -0.000102888 -0.000021792 0.000031699 14 6 -0.000222778 -0.000024046 -0.000039581 15 8 0.000119043 0.000014920 -0.000042454 16 8 0.000123376 0.000017051 0.000067079 17 8 0.000045694 0.000032455 -0.000018641 18 6 -0.000055923 -0.000051739 -0.000024231 19 1 0.000003727 0.000006892 0.000016295 20 6 0.000076464 -0.000024852 0.000014695 21 1 -0.000009651 0.000021414 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222778 RMS 0.000047391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140632 RMS 0.000019977 Search for a saddle point. Step number 37 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 18 19 20 21 25 26 27 28 29 30 31 32 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05288 0.00211 0.00794 0.00999 0.01255 Eigenvalues --- 0.01445 0.01477 0.01775 0.02056 0.02226 Eigenvalues --- 0.02376 0.02465 0.02647 0.03539 0.03665 Eigenvalues --- 0.03802 0.04242 0.05419 0.05920 0.06905 Eigenvalues --- 0.08234 0.09078 0.09722 0.10220 0.10450 Eigenvalues --- 0.11265 0.11951 0.12588 0.12726 0.13190 Eigenvalues --- 0.15015 0.15483 0.15733 0.16358 0.18649 Eigenvalues --- 0.19096 0.21976 0.24361 0.26815 0.29134 Eigenvalues --- 0.30095 0.32578 0.33342 0.34115 0.34576 Eigenvalues --- 0.35893 0.38225 0.39863 0.40426 0.40753 Eigenvalues --- 0.47296 0.50585 0.55426 0.63932 0.75387 Eigenvalues --- 1.44230 1.44255 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D5 1 -0.47502 -0.44739 -0.26029 -0.22913 -0.19011 D9 D13 D17 A20 D60 1 -0.18949 0.17658 0.17449 0.15201 0.14981 RFO step: Lambda0=3.031886365D-08 Lambda=-3.31981981D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042160 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02505 0.00000 0.00000 0.00001 0.00001 2.02506 R2 2.61523 -0.00001 0.00000 0.00009 0.00009 2.61532 R3 2.61093 -0.00002 0.00000 -0.00017 -0.00017 2.61076 R4 2.02506 0.00000 0.00000 0.00000 0.00000 2.02506 R5 2.61086 0.00001 0.00000 -0.00009 -0.00009 2.61077 R6 2.02380 0.00000 0.00000 0.00000 0.00000 2.02379 R7 2.69597 0.00002 0.00000 0.00005 0.00005 2.69602 R8 4.13663 0.00000 0.00000 0.00158 0.00158 4.13821 R9 4.65012 0.00000 0.00000 0.00157 0.00157 4.65169 R10 4.48006 0.00000 0.00000 0.00053 0.00053 4.48060 R11 2.02398 -0.00007 0.00000 -0.00027 -0.00027 2.02371 R12 2.69618 -0.00008 0.00000 -0.00021 -0.00021 2.69597 R13 4.13781 -0.00001 0.00000 -0.00053 -0.00053 4.13728 R14 4.65107 -0.00001 0.00000 -0.00041 -0.00041 4.65065 R15 4.48088 -0.00001 0.00000 -0.00049 -0.00049 4.48039 R16 2.15329 -0.00001 0.00000 -0.00001 -0.00001 2.15328 R17 2.15328 0.00000 0.00000 0.00001 0.00001 2.15329 R18 2.62876 0.00004 0.00000 0.00024 0.00024 2.62900 R19 2.24415 -0.00005 0.00000 -0.00014 -0.00014 2.24401 R20 2.81716 0.00001 0.00000 0.00013 0.00013 2.81729 R21 2.62925 -0.00009 0.00000 -0.00047 -0.00047 2.62878 R22 2.24389 0.00014 0.00000 0.00032 0.00032 2.24421 R23 2.81733 -0.00002 0.00000 -0.00018 -0.00018 2.81714 R24 2.01678 0.00000 0.00000 0.00000 0.00000 2.01678 R25 2.60976 0.00005 0.00000 0.00001 0.00001 2.60977 R26 2.01676 0.00000 0.00000 -0.00001 -0.00001 2.01675 A1 2.08180 -0.00001 0.00000 -0.00017 -0.00017 2.08163 A2 2.07981 0.00000 0.00000 -0.00001 -0.00001 2.07981 A3 2.10591 0.00001 0.00000 0.00014 0.00014 2.10606 A4 2.08180 -0.00002 0.00000 -0.00013 -0.00013 2.08166 A5 2.10594 0.00001 0.00000 0.00008 0.00008 2.10603 A6 2.07973 0.00000 0.00000 0.00008 0.00008 2.07981 A7 2.09906 0.00000 0.00000 0.00007 0.00007 2.09913 A8 2.10756 0.00000 0.00000 0.00003 0.00003 2.10759 A9 1.76766 0.00000 0.00000 -0.00016 -0.00016 1.76751 A10 2.21602 0.00000 0.00000 -0.00032 -0.00032 2.21570 A11 1.98494 0.00000 0.00000 0.00003 0.00003 1.98498 A12 1.29537 0.00000 0.00000 -0.00060 -0.00060 1.29477 A13 1.83151 0.00001 0.00000 0.00032 0.00032 1.83183 A14 1.54923 0.00001 0.00000 0.00058 0.00058 1.54981 A15 2.09910 0.00001 0.00000 0.00013 0.00013 2.09923 A16 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A17 1.76745 -0.00001 0.00000 -0.00005 -0.00005 1.76740 A18 2.21571 -0.00001 0.00000 -0.00001 -0.00001 2.21570 A19 1.98505 -0.00002 0.00000 -0.00014 -0.00014 1.98491 A20 1.29524 0.00001 0.00000 0.00015 0.00015 1.29538 A21 1.83159 0.00001 0.00000 0.00003 0.00003 1.83162 A22 1.54941 0.00001 0.00000 -0.00014 -0.00014 1.54926 A23 2.14509 0.00002 0.00000 0.00010 0.00010 2.14519 A24 1.85094 -0.00003 0.00000 -0.00021 -0.00021 1.85073 A25 2.28710 0.00001 0.00000 0.00012 0.00012 2.28722 A26 2.14518 -0.00003 0.00000 -0.00007 -0.00007 2.14511 A27 1.85070 0.00002 0.00000 0.00015 0.00015 1.85085 A28 2.28725 0.00000 0.00000 -0.00008 -0.00008 2.28717 A29 1.93836 0.00002 0.00000 0.00005 0.00005 1.93841 A30 1.64743 0.00002 0.00000 0.00038 0.00038 1.64781 A31 1.89911 -0.00001 0.00000 0.00014 0.00014 1.89925 A32 2.11479 0.00000 0.00000 0.00037 0.00037 2.11516 A33 1.37369 0.00000 0.00000 0.00016 0.00016 1.37385 A34 1.70072 0.00001 0.00000 0.00002 0.00002 1.70074 A35 2.09760 0.00000 0.00000 -0.00024 -0.00024 2.09737 A36 1.88195 -0.00001 0.00000 -0.00001 -0.00001 1.88194 A37 2.19886 0.00000 0.00000 -0.00003 -0.00003 2.19883 A38 1.64770 0.00001 0.00000 -0.00019 -0.00019 1.64752 A39 1.89919 0.00000 0.00000 -0.00011 -0.00011 1.89907 A40 2.11512 0.00001 0.00000 -0.00026 -0.00026 2.11486 A41 1.70079 0.00000 0.00000 0.00016 0.00016 1.70094 A42 1.37375 0.00000 0.00000 -0.00013 -0.00013 1.37362 A43 1.88196 -0.00001 0.00000 -0.00003 -0.00003 1.88193 A44 2.09734 0.00001 0.00000 0.00020 0.00020 2.09754 A45 2.19890 0.00000 0.00000 -0.00006 -0.00006 2.19884 A46 3.15331 0.00001 0.00000 0.00004 0.00004 3.15335 A47 3.15337 0.00000 0.00000 -0.00003 -0.00003 3.15334 A48 3.13277 -0.00001 0.00000 -0.00013 -0.00013 3.13263 A49 3.15052 0.00000 0.00000 0.00001 0.00001 3.15053 D1 0.00019 -0.00001 0.00000 -0.00008 -0.00008 0.00012 D2 2.95068 0.00000 0.00000 0.00009 0.00009 2.95077 D3 -2.95060 0.00000 0.00000 0.00013 0.00013 -2.95047 D4 -0.00012 0.00000 0.00000 0.00030 0.00030 0.00018 D5 2.77202 0.00000 0.00000 0.00034 0.00034 2.77236 D6 0.10515 0.00001 0.00000 0.00001 0.00001 0.10515 D7 -1.90410 0.00000 0.00000 -0.00029 -0.00029 -1.90439 D8 -1.89521 0.00000 0.00000 -0.00064 -0.00064 -1.89585 D9 -0.56016 0.00000 0.00000 0.00011 0.00011 -0.56004 D10 3.05616 0.00001 0.00000 -0.00022 -0.00022 3.05594 D11 1.04691 0.00000 0.00000 -0.00052 -0.00052 1.04639 D12 1.05581 -0.00001 0.00000 -0.00087 -0.00087 1.05493 D13 0.56028 0.00001 0.00000 -0.00045 -0.00045 0.55983 D14 -3.05565 -0.00002 0.00000 -0.00052 -0.00052 -3.05617 D15 -1.04647 -0.00001 0.00000 -0.00051 -0.00051 -1.04698 D16 -1.05533 -0.00001 0.00000 -0.00075 -0.00075 -1.05609 D17 -2.77220 0.00001 0.00000 -0.00031 -0.00031 -2.77251 D18 -0.10495 -0.00001 0.00000 -0.00037 -0.00037 -0.10532 D19 1.90424 0.00000 0.00000 -0.00037 -0.00037 1.90387 D20 1.89537 0.00000 0.00000 -0.00061 -0.00061 1.89476 D21 1.02355 0.00000 0.00000 0.00044 0.00044 1.02399 D22 -0.90553 0.00001 0.00000 0.00058 0.00058 -0.90495 D23 -1.18187 -0.00001 0.00000 0.00035 0.00035 -1.18152 D24 -3.11095 0.00000 0.00000 0.00048 0.00048 -3.11047 D25 -1.02336 0.00000 0.00000 0.00024 0.00024 -1.02312 D26 0.90558 -0.00001 0.00000 0.00041 0.00041 0.90600 D27 1.18198 0.00000 0.00000 0.00024 0.00024 1.18222 D28 3.11092 0.00000 0.00000 0.00041 0.00041 3.11133 D29 -2.96111 0.00002 0.00000 0.00081 0.00081 -2.96029 D30 0.19115 0.00000 0.00000 0.00031 0.00031 0.19146 D31 1.83085 0.00000 0.00000 -0.00006 -0.00006 1.83079 D32 1.81926 0.00001 0.00000 -0.00011 -0.00011 1.81914 D33 -2.80597 0.00001 0.00000 0.00018 0.00018 -2.80579 D34 -0.11293 0.00000 0.00000 -0.00035 -0.00035 -0.11328 D35 -1.29887 -0.00002 0.00000 -0.00062 -0.00062 -1.29949 D36 -1.31046 -0.00001 0.00000 -0.00068 -0.00068 -1.31114 D37 0.34750 0.00000 0.00000 -0.00038 -0.00038 0.34711 D38 3.04053 -0.00002 0.00000 -0.00092 -0.00092 3.03962 D39 2.96058 -0.00001 0.00000 -0.00041 -0.00041 2.96017 D40 -0.19139 0.00000 0.00000 -0.00016 -0.00016 -0.19155 D41 -1.83038 -0.00001 0.00000 0.00011 0.00011 -1.83026 D42 -1.81888 0.00000 0.00000 -0.00011 -0.00011 -1.81899 D43 0.11360 0.00000 0.00000 -0.00008 -0.00008 0.11351 D44 2.80623 -0.00001 0.00000 0.00010 0.00010 2.80633 D45 1.29967 0.00000 0.00000 0.00038 0.00038 1.30005 D46 1.31117 0.00001 0.00000 0.00016 0.00016 1.31132 D47 -3.03954 0.00001 0.00000 0.00019 0.00019 -3.03935 D48 -0.34690 0.00000 0.00000 0.00037 0.00037 -0.34654 D49 -0.00007 0.00000 0.00000 -0.00046 -0.00046 -0.00054 D50 0.43567 0.00000 0.00000 -0.00042 -0.00042 0.43525 D51 -1.76697 -0.00001 0.00000 -0.00019 -0.00020 -1.76716 D52 1.85684 0.00000 0.00000 -0.00048 -0.00048 1.85637 D53 -0.43576 0.00001 0.00000 -0.00040 -0.00040 -0.43616 D54 -0.00001 0.00001 0.00000 -0.00036 -0.00036 -0.00037 D55 -2.20265 0.00000 0.00000 -0.00013 -0.00013 -2.20279 D56 1.42116 0.00001 0.00000 -0.00041 -0.00041 1.42074 D57 1.76648 0.00001 0.00000 0.00002 0.00002 1.76650 D58 2.20222 0.00001 0.00000 0.00006 0.00006 2.20228 D59 -0.00042 0.00001 0.00000 0.00029 0.00029 -0.00013 D60 -2.65979 0.00001 0.00000 0.00001 0.00001 -2.65979 D61 -1.85680 0.00000 0.00000 -0.00062 -0.00062 -1.85742 D62 -1.42106 0.00000 0.00000 -0.00058 -0.00058 -1.42163 D63 2.65949 -0.00001 0.00000 -0.00035 -0.00035 2.65914 D64 0.00011 0.00000 0.00000 -0.00063 -0.00063 -0.00052 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001577 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-1.508290D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0716 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3839 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3816 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0716 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3816 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0709 -DE/DX = 0.0 ! ! R7 R(5,11) 1.4266 -DE/DX = 0.0 ! ! R8 R(5,20) 2.189 -DE/DX = 0.0 ! ! R9 R(5,21) 2.4607 -DE/DX = 0.0 ! ! R10 R(6,20) 2.3707 -DE/DX = 0.0 ! ! R11 R(7,8) 1.071 -DE/DX = -0.0001 ! ! R12 R(7,9) 1.4268 -DE/DX = -0.0001 ! ! R13 R(7,18) 2.1896 -DE/DX = 0.0 ! ! R14 R(7,19) 2.4612 -DE/DX = 0.0 ! ! R15 R(8,18) 2.3712 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1395 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1395 -DE/DX = 0.0 ! ! R18 R(13,15) 1.3911 -DE/DX = 0.0 ! ! R19 R(13,17) 1.1876 -DE/DX = 0.0 ! ! R20 R(13,18) 1.4908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3913 -DE/DX = -0.0001 ! ! R22 R(14,16) 1.1874 -DE/DX = 0.0001 ! ! R23 R(14,20) 1.4909 -DE/DX = 0.0 ! ! R24 R(18,19) 1.0672 -DE/DX = 0.0 ! ! R25 R(18,20) 1.381 -DE/DX = 0.0001 ! ! R26 R(20,21) 1.0672 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.2782 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1645 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.66 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.2783 -DE/DX = 0.0 ! ! A5 A(1,3,7) 120.6617 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.1597 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.2673 -DE/DX = 0.0 ! ! A8 A(1,5,11) 120.7541 -DE/DX = 0.0 ! ! A9 A(1,5,20) 101.2797 -DE/DX = 0.0 ! ! A10 A(1,5,21) 126.9685 -DE/DX = 0.0 ! ! A11 A(6,5,11) 113.7288 -DE/DX = 0.0 ! ! A12 A(6,5,21) 74.2192 -DE/DX = 0.0 ! ! A13 A(11,5,20) 104.9377 -DE/DX = 0.0 ! ! A14 A(11,5,21) 88.7642 -DE/DX = 0.0 ! ! A15 A(3,7,8) 120.2697 -DE/DX = 0.0 ! ! A16 A(3,7,9) 120.7535 -DE/DX = 0.0 ! ! A17 A(3,7,18) 101.2674 -DE/DX = 0.0 ! ! A18 A(3,7,19) 126.9508 -DE/DX = 0.0 ! ! A19 A(8,7,9) 113.7353 -DE/DX = 0.0 ! ! A20 A(8,7,19) 74.2115 -DE/DX = 0.0 ! ! A21 A(9,7,18) 104.9423 -DE/DX = 0.0 ! ! A22 A(9,7,19) 88.7744 -DE/DX = 0.0 ! ! A23 A(15,13,17) 122.9045 -DE/DX = 0.0 ! ! A24 A(15,13,18) 106.0509 -DE/DX = 0.0 ! ! A25 A(17,13,18) 131.0411 -DE/DX = 0.0 ! ! A26 A(15,14,16) 122.9097 -DE/DX = 0.0 ! ! A27 A(15,14,20) 106.0375 -DE/DX = 0.0 ! ! A28 A(16,14,20) 131.0495 -DE/DX = 0.0 ! ! A29 A(13,15,14) 111.0596 -DE/DX = 0.0 ! ! A30 A(7,18,13) 94.3908 -DE/DX = 0.0 ! ! A31 A(7,18,20) 108.8107 -DE/DX = 0.0 ! ! A32 A(8,18,13) 121.1687 -DE/DX = 0.0 ! ! A33 A(8,18,19) 78.7067 -DE/DX = 0.0 ! ! A34 A(8,18,20) 97.444 -DE/DX = 0.0 ! ! A35 A(13,18,19) 120.1839 -DE/DX = 0.0 ! ! A36 A(13,18,20) 107.8275 -DE/DX = 0.0 ! ! A37 A(19,18,20) 125.9852 -DE/DX = 0.0 ! ! A38 A(5,20,14) 94.4065 -DE/DX = 0.0 ! ! A39 A(5,20,18) 108.8153 -DE/DX = 0.0 ! ! A40 A(6,20,14) 121.1874 -DE/DX = 0.0 ! ! A41 A(6,20,18) 97.448 -DE/DX = 0.0 ! ! A42 A(6,20,21) 78.7102 -DE/DX = 0.0 ! ! A43 A(14,20,18) 107.8284 -DE/DX = 0.0 ! ! A44 A(14,20,21) 120.1685 -DE/DX = 0.0 ! ! A45 A(18,20,21) 125.9875 -DE/DX = 0.0 ! ! A46 L(7,9,10,17,-1) 180.6713 -DE/DX = 0.0 ! ! A47 L(5,11,12,16,-1) 180.6748 -DE/DX = 0.0 ! ! A48 L(7,9,10,17,-2) 179.4944 -DE/DX = 0.0 ! ! A49 L(5,11,12,16,-2) 180.5117 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0111 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 169.0612 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.0571 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.007 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 158.825 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 6.0244 -DE/DX = 0.0 ! ! D7 D(2,1,5,20) -109.097 -DE/DX = 0.0 ! ! D8 D(2,1,5,21) -108.5873 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -32.0945 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 175.1049 -DE/DX = 0.0 ! ! D11 D(3,1,5,20) 59.9835 -DE/DX = 0.0 ! ! D12 D(3,1,5,21) 60.4932 -DE/DX = 0.0 ! ! D13 D(1,3,7,8) 32.1019 -DE/DX = 0.0 ! ! D14 D(1,3,7,9) -175.0759 -DE/DX = 0.0 ! ! D15 D(1,3,7,18) -59.9582 -DE/DX = 0.0 ! ! D16 D(1,3,7,19) -60.4662 -DE/DX = 0.0 ! ! D17 D(4,3,7,8) -158.8351 -DE/DX = 0.0 ! ! D18 D(4,3,7,9) -6.013 -DE/DX = 0.0 ! ! D19 D(4,3,7,18) 109.1048 -DE/DX = 0.0 ! ! D20 D(4,3,7,19) 108.5968 -DE/DX = 0.0 ! ! D21 D(1,5,20,14) 58.645 -DE/DX = 0.0 ! ! D22 D(1,5,20,18) -51.8831 -DE/DX = 0.0 ! ! D23 D(11,5,20,14) -67.7162 -DE/DX = 0.0 ! ! D24 D(11,5,20,18) -178.2443 -DE/DX = 0.0 ! ! D25 D(3,7,18,13) -58.634 -DE/DX = 0.0 ! ! D26 D(3,7,18,20) 51.8861 -DE/DX = 0.0 ! ! D27 D(9,7,18,13) 67.7227 -DE/DX = 0.0 ! ! D28 D(9,7,18,20) 178.2428 -DE/DX = 0.0 ! ! D29 D(17,13,15,14) -169.6589 -DE/DX = 0.0 ! ! D30 D(18,13,15,14) 10.9523 -DE/DX = 0.0 ! ! D31 D(15,13,18,7) 104.8999 -DE/DX = 0.0 ! ! D32 D(15,13,18,8) 104.2357 -DE/DX = 0.0 ! ! D33 D(15,13,18,19) -160.7703 -DE/DX = 0.0 ! ! D34 D(15,13,18,20) -6.4706 -DE/DX = 0.0 ! ! D35 D(17,13,18,7) -74.4198 -DE/DX = 0.0 ! ! D36 D(17,13,18,8) -75.084 -DE/DX = 0.0 ! ! D37 D(17,13,18,19) 19.91 -DE/DX = 0.0 ! ! D38 D(17,13,18,20) 174.2097 -DE/DX = 0.0 ! ! D39 D(16,14,15,13) 169.6286 -DE/DX = 0.0 ! ! D40 D(20,14,15,13) -10.9656 -DE/DX = 0.0 ! ! D41 D(15,14,20,5) -104.8729 -DE/DX = 0.0 ! ! D42 D(15,14,20,6) -104.2142 -DE/DX = 0.0 ! ! D43 D(15,14,20,18) 6.5086 -DE/DX = 0.0 ! ! D44 D(15,14,20,21) 160.7853 -DE/DX = 0.0 ! ! D45 D(16,14,20,5) 74.4657 -DE/DX = 0.0 ! ! D46 D(16,14,20,6) 75.1244 -DE/DX = 0.0 ! ! D47 D(16,14,20,18) -174.1528 -DE/DX = 0.0 ! ! D48 D(16,14,20,21) -19.8761 -DE/DX = 0.0 ! ! D49 D(7,18,20,5) -0.0042 -DE/DX = 0.0 ! ! D50 D(7,18,20,6) 24.9621 -DE/DX = 0.0 ! ! D51 D(7,18,20,14) -101.2399 -DE/DX = 0.0 ! ! D52 D(7,18,20,21) 106.3891 -DE/DX = 0.0 ! ! D53 D(8,18,20,5) -24.9671 -DE/DX = 0.0 ! ! D54 D(8,18,20,6) -0.0007 -DE/DX = 0.0 ! ! D55 D(8,18,20,14) -126.2028 -DE/DX = 0.0 ! ! D56 D(8,18,20,21) 81.4263 -DE/DX = 0.0 ! ! D57 D(13,18,20,5) 101.2117 -DE/DX = 0.0 ! ! D58 D(13,18,20,6) 126.178 -DE/DX = 0.0 ! ! D59 D(13,18,20,14) -0.024 -DE/DX = 0.0 ! ! D60 D(13,18,20,21) -152.395 -DE/DX = 0.0 ! ! D61 D(19,18,20,5) -106.3868 -DE/DX = 0.0 ! ! D62 D(19,18,20,6) -81.4205 -DE/DX = 0.0 ! ! D63 D(19,18,20,14) 152.3775 -DE/DX = 0.0 ! ! D64 D(19,18,20,21) 0.0065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695401 -1.194284 0.672894 2 1 0 1.220738 -1.626882 1.500682 3 6 0 -0.688479 -1.186144 0.679236 4 1 0 -1.211260 -1.612419 1.511914 5 6 0 1.399997 -0.462026 -0.263209 6 1 0 0.997588 -0.310122 -1.243984 7 6 0 -1.392978 -0.445520 -0.250276 8 1 0 -0.997896 -0.298240 -1.234837 9 6 0 -2.815016 -0.351708 -0.182142 10 7 0 -3.951485 -0.278205 -0.144315 11 6 0 2.823536 -0.385415 -0.208539 12 7 0 3.961113 -0.325614 -0.181601 13 6 0 -1.122308 1.558996 1.600506 14 6 0 1.171513 1.545539 1.589735 15 8 0 0.027111 1.389974 2.365603 16 8 0 2.261015 1.623391 2.055441 17 8 0 -2.206596 1.649106 2.076404 18 6 0 -0.672502 1.577067 0.179319 19 1 0 -1.300638 1.992179 -0.577063 20 6 0 0.708481 1.568608 0.172784 21 1 0 1.334498 1.976108 -0.589458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071612 0.000000 3 C 1.383918 2.124648 0.000000 4 H 2.124652 2.432067 1.071617 0.000000 5 C 1.381646 2.121399 2.402973 3.360525 0.000000 6 H 2.132482 3.052351 2.703518 3.764301 1.070947 7 C 2.402960 3.360503 1.381606 2.121317 2.793053 8 H 2.703625 3.764398 2.132554 3.052414 2.592446 9 C 3.709993 4.554698 2.441397 2.651650 4.217236 10 N 4.806306 5.592569 3.485656 3.468725 5.355957 11 C 2.441342 2.651724 3.709927 4.554677 1.426647 12 N 3.485631 3.468866 4.806272 5.592611 2.566044 13 C 3.427110 3.955963 2.927925 3.173899 3.730949 14 C 2.928124 3.174052 3.427925 3.956812 2.741518 15 O 3.160738 3.357715 3.161058 3.358082 3.496479 16 O 3.507403 3.457486 4.299644 4.777299 3.235190 17 O 4.298405 4.775999 3.506480 3.456427 4.789381 18 C 3.129722 3.949132 2.808115 3.498413 2.940916 19 H 3.962337 4.875650 3.471998 4.167127 3.662657 20 C 2.807820 3.498124 3.129960 3.949380 2.189008 21 H 3.471796 4.166913 3.962558 4.875877 2.460737 6 7 8 9 10 6 H 0.000000 7 C 2.592411 0.000000 8 H 1.995541 1.071047 0.000000 9 C 3.957928 1.426757 2.100702 0.000000 10 N 5.069873 2.566161 3.148543 1.139471 0.000000 11 C 2.100452 4.217148 3.957806 5.638715 6.776173 12 N 3.148234 5.355873 5.069697 6.776179 7.912827 13 C 4.009823 2.741667 3.391751 3.113500 3.797888 14 C 3.391709 3.731832 4.010494 4.757258 5.707721 15 O 4.106247 3.496929 4.106564 4.195491 4.991165 16 O 4.027521 4.790447 5.013890 5.888453 6.859311 17 O 5.013017 3.234636 4.027086 3.078061 3.419175 18 C 2.894214 2.189634 2.371180 2.905373 3.781336 19 H 3.320726 2.461239 2.402153 2.818353 3.516946 20 C 2.370746 2.941397 2.894519 4.028475 5.022604 21 H 2.401824 3.663121 3.321030 4.775260 5.763827 11 12 13 14 15 11 C 0.000000 12 N 1.139466 0.000000 13 C 4.756371 5.706910 0.000000 14 C 3.113126 3.797461 2.293886 0.000000 15 O 4.195021 4.990777 1.391081 1.391340 0.000000 16 O 3.078529 3.419548 3.414379 1.187416 2.267380 17 O 5.887484 6.858479 1.187552 3.414556 2.267208 18 C 4.027909 5.022036 1.490779 2.321779 2.303106 19 H 4.774681 5.763209 2.227388 3.317534 3.284030 20 C 2.904663 3.780645 2.321695 1.490866 2.303178 21 H 2.817645 3.516159 3.317503 2.227294 3.284083 16 17 18 19 20 16 O 0.000000 17 O 4.467734 0.000000 18 C 3.482456 2.440812 0.000000 19 H 4.444261 2.824774 1.067233 0.000000 20 C 2.440852 3.482516 1.381024 2.185919 0.000000 21 H 2.824594 4.444446 2.185933 2.635215 1.067225 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.691573 -1.270537 -1.033843 2 1 0 -1.215588 -1.065253 -1.945774 3 6 0 0.692345 -1.270546 -1.033758 4 1 0 1.216479 -1.065091 -1.945589 5 6 0 -1.396205 -1.306926 0.154060 6 1 0 -0.997465 -1.824601 1.002557 7 6 0 1.396848 -1.306798 0.154181 8 1 0 0.998076 -1.824501 1.002771 9 6 0 2.819711 -1.201752 0.162069 10 7 0 3.956753 -1.129622 0.180154 11 6 0 -2.819004 -1.202490 0.161799 12 7 0 -3.956074 -1.130895 0.179892 13 6 0 1.146482 1.420447 0.026932 14 6 0 -1.147403 1.420321 0.027011 15 8 0 -0.000348 1.791834 -0.667300 16 8 0 -2.234262 1.787649 -0.279202 17 8 0 2.233472 1.787504 -0.279663 18 6 0 0.690209 0.523341 1.126677 19 1 0 1.317249 0.349841 1.972671 20 6 0 -0.690815 0.522959 1.126533 21 1 0 -1.317965 0.349215 1.972384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1151095 0.5136410 0.3990432 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55378 -20.50099 -20.50053 -15.53933 -15.53923 Alpha occ. eigenvalues -- -11.38211 -11.38120 -11.29439 -11.29397 -11.26874 Alpha occ. eigenvalues -- -11.26830 -11.25416 -11.25379 -11.25171 -11.25146 Alpha occ. eigenvalues -- -1.53552 -1.46942 -1.41900 -1.28539 -1.28446 Alpha occ. eigenvalues -- -1.21027 -1.15278 -1.10958 -0.99076 -0.97467 Alpha occ. eigenvalues -- -0.87551 -0.84482 -0.83827 -0.80662 -0.73522 Alpha occ. eigenvalues -- -0.72773 -0.71970 -0.71583 -0.68547 -0.66802 Alpha occ. eigenvalues -- -0.65011 -0.63622 -0.60978 -0.60207 -0.59555 Alpha occ. eigenvalues -- -0.59005 -0.57792 -0.57471 -0.53687 -0.50877 Alpha occ. eigenvalues -- -0.50090 -0.49992 -0.49343 -0.48723 -0.46807 Alpha occ. eigenvalues -- -0.40047 -0.38005 Alpha virt. eigenvalues -- 0.00686 0.03805 0.13312 0.16349 0.19192 Alpha virt. eigenvalues -- 0.19301 0.21354 0.22145 0.23244 0.27895 Alpha virt. eigenvalues -- 0.29282 0.29291 0.31247 0.32809 0.33670 Alpha virt. eigenvalues -- 0.37697 0.38428 0.40429 0.41549 0.41595 Alpha virt. eigenvalues -- 0.43479 0.51431 0.52127 0.53952 0.60162 Alpha virt. eigenvalues -- 0.62617 0.65314 0.67243 0.71572 0.81916 Alpha virt. eigenvalues -- 0.85542 0.87805 0.89638 0.91642 0.92228 Alpha virt. eigenvalues -- 0.92470 0.95942 0.96315 0.97757 0.98301 Alpha virt. eigenvalues -- 1.02498 1.02657 1.05126 1.07708 1.07984 Alpha virt. eigenvalues -- 1.10468 1.11335 1.12685 1.15858 1.18750 Alpha virt. eigenvalues -- 1.19247 1.21015 1.21235 1.23070 1.25423 Alpha virt. eigenvalues -- 1.26783 1.26975 1.29632 1.30409 1.34856 Alpha virt. eigenvalues -- 1.36460 1.42960 1.46238 1.47000 1.50744 Alpha virt. eigenvalues -- 1.50924 1.52042 1.54143 1.54789 1.55304 Alpha virt. eigenvalues -- 1.57537 1.73277 1.73312 1.79571 1.81851 Alpha virt. eigenvalues -- 1.86815 1.88431 1.88475 1.89236 1.91616 Alpha virt. eigenvalues -- 1.94423 1.96707 2.01678 2.04022 2.12796 Alpha virt. eigenvalues -- 2.15730 2.36978 2.41299 2.48825 3.03004 Alpha virt. eigenvalues -- 3.24624 3.38326 3.54625 3.72781 3.91480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220394 0.396806 0.446464 -0.028235 0.455609 -0.032225 2 H 0.396806 0.363403 -0.028232 -0.001377 -0.034246 0.001137 3 C 0.446464 -0.028232 5.220409 0.396806 -0.114571 -0.001417 4 H -0.028235 -0.001377 0.396806 0.363403 0.002178 0.000043 5 C 0.455609 -0.034246 -0.114571 0.002178 5.537134 0.396790 6 H -0.032225 0.001137 -0.001417 0.000043 0.396790 0.373294 7 C -0.114573 0.002178 0.455602 -0.034251 -0.024368 0.002579 8 H -0.001415 0.000043 -0.032237 0.001137 0.002577 0.006824 9 C 0.004045 -0.000048 -0.100133 -0.001572 -0.000161 -0.000044 10 N -0.000009 0.000000 -0.001052 0.000029 -0.000003 0.000000 11 C -0.100129 -0.001571 0.004045 -0.000048 0.119811 -0.037328 12 N -0.001052 0.000029 -0.000009 0.000000 -0.092669 -0.000265 13 C 0.002100 0.000048 -0.014129 0.000282 0.001910 0.000087 14 C -0.014120 0.000281 0.002101 0.000048 -0.022029 0.000525 15 O 0.002604 -0.000103 0.002591 -0.000104 -0.000999 -0.000019 16 O -0.000766 0.000056 0.000071 0.000000 -0.001787 0.000014 17 O 0.000071 0.000000 -0.000768 0.000056 0.000000 0.000000 18 C -0.023142 -0.000128 -0.027217 0.000739 -0.019116 -0.004963 19 H 0.000034 0.000000 0.000264 -0.000001 0.000664 -0.000021 20 C -0.027276 0.000739 -0.023106 -0.000128 0.053311 -0.016635 21 H 0.000265 -0.000001 0.000034 0.000000 -0.009614 -0.001401 7 8 9 10 11 12 1 C -0.114573 -0.001415 0.004045 -0.000009 -0.100129 -0.001052 2 H 0.002178 0.000043 -0.000048 0.000000 -0.001571 0.000029 3 C 0.455602 -0.032237 -0.100133 -0.001052 0.004045 -0.000009 4 H -0.034251 0.001137 -0.001572 0.000029 -0.000048 0.000000 5 C -0.024368 0.002577 -0.000161 -0.000003 0.119811 -0.092669 6 H 0.002579 0.006824 -0.000044 0.000000 -0.037328 -0.000265 7 C 5.536621 0.396764 0.119998 -0.092634 -0.000160 -0.000003 8 H 0.396764 0.373331 -0.037299 -0.000264 -0.000044 0.000000 9 C 0.119998 -0.037299 4.860428 0.843826 -0.000011 0.000000 10 N -0.092634 -0.000264 0.843826 6.716130 0.000000 0.000000 11 C -0.000160 -0.000044 -0.000011 0.000000 4.860602 0.843897 12 N -0.000003 0.000000 0.000000 0.000000 0.843897 6.716082 13 C -0.022008 0.000525 -0.002995 -0.000549 -0.000037 0.000000 14 C 0.001903 0.000087 -0.000037 0.000000 -0.002996 -0.000549 15 O -0.000996 -0.000019 -0.000009 0.000000 -0.000009 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.003641 -0.000634 17 O -0.001792 0.000014 0.003648 -0.000635 0.000000 0.000000 18 C 0.053378 -0.016613 -0.017210 -0.000450 0.000549 -0.000002 19 H -0.009589 -0.001399 -0.000073 0.000052 -0.000013 0.000000 20 C -0.019064 -0.004956 0.000548 -0.000002 -0.017252 -0.000451 21 H 0.000664 -0.000021 -0.000012 0.000000 -0.000073 0.000052 13 14 15 16 17 18 1 C 0.002100 -0.014120 0.002604 -0.000766 0.000071 -0.023142 2 H 0.000048 0.000281 -0.000103 0.000056 0.000000 -0.000128 3 C -0.014129 0.002101 0.002591 0.000071 -0.000768 -0.027217 4 H 0.000282 0.000048 -0.000104 0.000000 0.000056 0.000739 5 C 0.001910 -0.022029 -0.000999 -0.001787 0.000000 -0.019116 6 H 0.000087 0.000525 -0.000019 0.000014 0.000000 -0.004963 7 C -0.022008 0.001903 -0.000996 0.000000 -0.001792 0.053378 8 H 0.000525 0.000087 -0.000019 0.000000 0.000014 -0.016613 9 C -0.002995 -0.000037 -0.000009 0.000000 0.003648 -0.017210 10 N -0.000549 0.000000 0.000000 0.000000 -0.000635 -0.000450 11 C -0.000037 -0.002996 -0.000009 0.003641 0.000000 0.000549 12 N 0.000000 -0.000549 0.000000 -0.000634 0.000000 -0.000002 13 C 4.386129 -0.077948 0.188967 -0.001300 0.575199 0.143229 14 C -0.077948 4.386143 0.188987 0.575249 -0.001297 -0.077167 15 O 0.188967 0.188987 8.623049 -0.044970 -0.044993 -0.106588 16 O -0.001300 0.575249 -0.044970 8.102235 -0.000001 0.003503 17 O 0.575199 -0.001297 -0.044993 -0.000001 8.102465 -0.081592 18 C 0.143229 -0.077167 -0.106588 0.003503 -0.081592 6.007832 19 H -0.020714 0.001958 0.001327 -0.000002 -0.000840 0.382761 20 C -0.077199 0.143240 -0.106560 -0.081574 0.003503 0.174715 21 H 0.001957 -0.020728 0.001328 -0.000838 -0.000002 -0.023736 19 20 21 1 C 0.000034 -0.027276 0.000265 2 H 0.000000 0.000739 -0.000001 3 C 0.000264 -0.023106 0.000034 4 H -0.000001 -0.000128 0.000000 5 C 0.000664 0.053311 -0.009614 6 H -0.000021 -0.016635 -0.001401 7 C -0.009589 -0.019064 0.000664 8 H -0.001399 -0.004956 -0.000021 9 C -0.000073 0.000548 -0.000012 10 N 0.000052 -0.000002 0.000000 11 C -0.000013 -0.017252 -0.000073 12 N 0.000000 -0.000451 0.000052 13 C -0.020714 -0.077199 0.001957 14 C 0.001958 0.143240 -0.020728 15 O 0.001327 -0.106560 0.001328 16 O -0.000002 -0.081574 -0.000838 17 O -0.000840 0.003503 -0.000002 18 C 0.382761 0.174715 -0.023736 19 H 0.353110 -0.023755 -0.000019 20 C -0.023755 6.008009 0.382737 21 H -0.000019 0.382737 0.353129 Mulliken atomic charges: 1 1 C -0.185449 2 H 0.300985 3 C -0.185513 4 H 0.300993 5 C -0.250423 6 H 0.313024 7 C -0.250249 8 H 0.312964 9 C 0.327113 10 N -0.464438 11 C 0.327128 12 N -0.464426 13 C 0.916447 14 C 0.916349 15 O -0.703483 16 O -0.552897 17 O -0.553034 18 C -0.368782 19 H 0.316258 20 C -0.368844 21 H 0.316280 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115536 3 C 0.115480 5 C 0.062601 7 C 0.062715 9 C 0.327113 10 N -0.464438 11 C 0.327128 12 N -0.464426 13 C 0.916447 14 C 0.916349 15 O -0.703483 16 O -0.552897 17 O -0.553034 18 C -0.052525 20 C -0.052564 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2697.8878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= -4.1850 Z= 3.0111 Tot= 5.1557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.8954 YY= -91.7607 ZZ= -75.9704 XY= -0.0083 XZ= -0.0002 YZ= 4.4494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3532 YY= 7.7815 ZZ= 23.5718 XY= -0.0083 XZ= -0.0002 YZ= 4.4494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0316 YYY= 7.7443 ZZZ= -3.5691 XYY= 0.0111 XXY= 16.7946 XXZ= -1.3489 XZZ= -0.0024 YZZ= -1.6898 YYZ= 13.7276 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3175.8502 YYYY= -989.0249 ZZZZ= -272.6545 XXXY= -0.0956 XXXZ= -0.0371 YYYX= -0.0232 YYYZ= -7.2295 ZZZX= -0.0016 ZZZY= -4.1982 XXYY= -627.1269 XXZZ= -405.1504 YYZZ= -211.2222 XXYZ= 19.6448 YYXZ= 0.0072 ZZXY= -0.0032 N-N= 9.337077340938D+02 E-N=-3.531163554521D+03 KE= 7.100493622719D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C10H6N2O3|JL5810|12-Mar-2013|0||# opt= (calcfc,ts,noeigen) freq hf/3-21g||Cyclohexene CN maleic anhydride end o TS HF 3-21G optimisation frequency||0,1|C,0.6954006659,-1.194283891, 0.6728943596|H,1.2207375547,-1.6268818306,1.5006822853|C,-0.6884785421 ,-1.1861444779,0.6792362935|H,-1.211260406,-1.6124190157,1.5119140704| C,1.3999967086,-0.4620260609,-0.2632085039|H,0.9975883037,-0.310121901 7,-1.2439837329|C,-1.392977832,-0.4455201208,-0.2502757972|H,-0.997896 3618,-0.2982402664,-1.234836666|C,-2.815016271,-0.3517078815,-0.182141 5124|N,-3.9514848447,-0.278205292,-0.1443149362|C,2.8235357614,-0.3854 150587,-0.2085391366|N,3.9611126729,-0.3256139063,-0.1816006879|C,-1.1 22308107,1.5589962792,1.6005057773|C,1.1715126751,1.5455392116,1.58973 48508|O,0.0271108427,1.3899739494,2.3656028413|O,2.2610146271,1.623391 2738,2.0554407839|O,-2.2065959455,1.6491055741,2.0764038929|C,-0.67250 23724,1.5770671777,0.1793190676|H,-1.3006381573,1.9921794808,-0.577063 3961|C,0.7084807016,1.5686076386,0.1727840166|H,1.3344983862,1.9761082 183,-0.5894582501||Version=EM64W-G09RevC.01|State=1-A|HF=-711.544197|R MSD=4.986e-009|RMSF=4.739e-005|Dipole=-0.0113334,-0.4983535,-1.9661978 |Quadrupole=-23.3086394,13.9018357,9.4068038,0.1929719,0.1182888,-6.35 26366|PG=C01 [X(C10H6N2O3)]||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 15:20:57 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_CN_maleic_anhydride_endo_TS_HF_3_21G_opt_freq.chk ---------------------------------------------------------------------- Cyclohexene CN maleic anhydride endo TS HF 3-21G optimisation frequenc y ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6954006659,-1.194283891,0.6728943596 H,0,1.2207375547,-1.6268818306,1.5006822853 C,0,-0.6884785421,-1.1861444779,0.6792362935 H,0,-1.211260406,-1.6124190157,1.5119140704 C,0,1.3999967086,-0.4620260609,-0.2632085039 H,0,0.9975883037,-0.3101219017,-1.2439837329 C,0,-1.392977832,-0.4455201208,-0.2502757972 H,0,-0.9978963618,-0.2982402664,-1.234836666 C,0,-2.815016271,-0.3517078815,-0.1821415124 N,0,-3.9514848447,-0.278205292,-0.1443149362 C,0,2.8235357614,-0.3854150587,-0.2085391366 N,0,3.9611126729,-0.3256139063,-0.1816006879 C,0,-1.122308107,1.5589962792,1.6005057773 C,0,1.1715126751,1.5455392116,1.5897348508 O,0,0.0271108427,1.3899739494,2.3656028413 O,0,2.2610146271,1.6233912738,2.0554407839 O,0,-2.2065959455,1.6491055741,2.0764038929 C,0,-0.6725023724,1.5770671777,0.1793190676 H,0,-1.3006381573,1.9921794808,-0.5770633961 C,0,0.7084807016,1.5686076386,0.1727840166 H,0,1.3344983862,1.9761082183,-0.5894582501 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0716 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3839 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3816 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0716 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3816 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0709 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.4266 calculate D2E/DX2 analytically ! ! R8 R(5,20) 2.189 calculate D2E/DX2 analytically ! ! R9 R(5,21) 2.4607 calculate D2E/DX2 analytically ! ! R10 R(6,20) 2.3707 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.071 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4268 calculate D2E/DX2 analytically ! ! R13 R(7,18) 2.1896 calculate D2E/DX2 analytically ! ! R14 R(7,19) 2.4612 calculate D2E/DX2 analytically ! ! R15 R(8,18) 2.3712 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1395 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1395 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.3911 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.1876 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.4908 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3913 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.1874 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.4909 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.0672 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.381 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0672 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.2782 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.1645 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.66 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.2783 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 120.6617 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 119.1597 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.2673 calculate D2E/DX2 analytically ! ! A8 A(1,5,11) 120.7541 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 101.2797 calculate D2E/DX2 analytically ! ! A10 A(1,5,21) 126.9685 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 113.7288 calculate D2E/DX2 analytically ! ! A12 A(6,5,21) 74.2192 calculate D2E/DX2 analytically ! ! A13 A(11,5,20) 104.9377 calculate D2E/DX2 analytically ! ! A14 A(11,5,21) 88.7642 calculate D2E/DX2 analytically ! ! A15 A(3,7,8) 120.2697 calculate D2E/DX2 analytically ! ! A16 A(3,7,9) 120.7535 calculate D2E/DX2 analytically ! ! A17 A(3,7,18) 101.2674 calculate D2E/DX2 analytically ! ! A18 A(3,7,19) 126.9508 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 113.7353 calculate D2E/DX2 analytically ! ! A20 A(8,7,19) 74.2115 calculate D2E/DX2 analytically ! ! A21 A(9,7,18) 104.9423 calculate D2E/DX2 analytically ! ! A22 A(9,7,19) 88.7744 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 122.9045 calculate D2E/DX2 analytically ! ! A24 A(15,13,18) 106.0509 calculate D2E/DX2 analytically ! ! A25 A(17,13,18) 131.0411 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 122.9097 calculate D2E/DX2 analytically ! ! A27 A(15,14,20) 106.0375 calculate D2E/DX2 analytically ! ! A28 A(16,14,20) 131.0495 calculate D2E/DX2 analytically ! ! A29 A(13,15,14) 111.0596 calculate D2E/DX2 analytically ! ! A30 A(7,18,13) 94.3908 calculate D2E/DX2 analytically ! ! A31 A(7,18,20) 108.8107 calculate D2E/DX2 analytically ! ! A32 A(8,18,13) 121.1687 calculate D2E/DX2 analytically ! ! A33 A(8,18,19) 78.7067 calculate D2E/DX2 analytically ! ! A34 A(8,18,20) 97.444 calculate D2E/DX2 analytically ! ! A35 A(13,18,19) 120.1839 calculate D2E/DX2 analytically ! ! A36 A(13,18,20) 107.8275 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 125.9852 calculate D2E/DX2 analytically ! ! A38 A(5,20,14) 94.4065 calculate D2E/DX2 analytically ! ! A39 A(5,20,18) 108.8153 calculate D2E/DX2 analytically ! ! A40 A(6,20,14) 121.1874 calculate D2E/DX2 analytically ! ! A41 A(6,20,18) 97.448 calculate D2E/DX2 analytically ! ! A42 A(6,20,21) 78.7102 calculate D2E/DX2 analytically ! ! A43 A(14,20,18) 107.8284 calculate D2E/DX2 analytically ! ! A44 A(14,20,21) 120.1685 calculate D2E/DX2 analytically ! ! A45 A(18,20,21) 125.9875 calculate D2E/DX2 analytically ! ! A46 L(7,9,10,17,-1) 180.6713 calculate D2E/DX2 analytically ! ! A47 L(5,11,12,16,-1) 180.6748 calculate D2E/DX2 analytically ! ! A48 L(7,9,10,17,-2) 179.4944 calculate D2E/DX2 analytically ! ! A49 L(5,11,12,16,-2) 180.5117 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0111 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 169.0612 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -169.0571 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.007 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 158.825 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) 6.0244 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,20) -109.097 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,21) -108.5873 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -32.0945 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 175.1049 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,20) 59.9835 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,21) 60.4932 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,8) 32.1019 calculate D2E/DX2 analytically ! ! D14 D(1,3,7,9) -175.0759 calculate D2E/DX2 analytically ! ! D15 D(1,3,7,18) -59.9582 calculate D2E/DX2 analytically ! ! D16 D(1,3,7,19) -60.4662 calculate D2E/DX2 analytically ! ! D17 D(4,3,7,8) -158.8351 calculate D2E/DX2 analytically ! ! D18 D(4,3,7,9) -6.013 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,18) 109.1048 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,19) 108.5968 calculate D2E/DX2 analytically ! ! D21 D(1,5,20,14) 58.645 calculate D2E/DX2 analytically ! ! D22 D(1,5,20,18) -51.8831 calculate D2E/DX2 analytically ! ! D23 D(11,5,20,14) -67.7162 calculate D2E/DX2 analytically ! ! D24 D(11,5,20,18) -178.2443 calculate D2E/DX2 analytically ! ! D25 D(3,7,18,13) -58.634 calculate D2E/DX2 analytically ! ! D26 D(3,7,18,20) 51.8861 calculate D2E/DX2 analytically ! ! D27 D(9,7,18,13) 67.7227 calculate D2E/DX2 analytically ! ! D28 D(9,7,18,20) 178.2428 calculate D2E/DX2 analytically ! ! D29 D(17,13,15,14) -169.6589 calculate D2E/DX2 analytically ! ! D30 D(18,13,15,14) 10.9523 calculate D2E/DX2 analytically ! ! D31 D(15,13,18,7) 104.8999 calculate D2E/DX2 analytically ! ! D32 D(15,13,18,8) 104.2357 calculate D2E/DX2 analytically ! ! D33 D(15,13,18,19) -160.7703 calculate D2E/DX2 analytically ! ! D34 D(15,13,18,20) -6.4706 calculate D2E/DX2 analytically ! ! D35 D(17,13,18,7) -74.4198 calculate D2E/DX2 analytically ! ! D36 D(17,13,18,8) -75.084 calculate D2E/DX2 analytically ! ! D37 D(17,13,18,19) 19.91 calculate D2E/DX2 analytically ! ! D38 D(17,13,18,20) 174.2097 calculate D2E/DX2 analytically ! ! D39 D(16,14,15,13) 169.6286 calculate D2E/DX2 analytically ! ! D40 D(20,14,15,13) -10.9656 calculate D2E/DX2 analytically ! ! D41 D(15,14,20,5) -104.8729 calculate D2E/DX2 analytically ! ! D42 D(15,14,20,6) -104.2142 calculate D2E/DX2 analytically ! ! D43 D(15,14,20,18) 6.5086 calculate D2E/DX2 analytically ! ! D44 D(15,14,20,21) 160.7853 calculate D2E/DX2 analytically ! ! D45 D(16,14,20,5) 74.4657 calculate D2E/DX2 analytically ! ! D46 D(16,14,20,6) 75.1244 calculate D2E/DX2 analytically ! ! D47 D(16,14,20,18) -174.1528 calculate D2E/DX2 analytically ! ! D48 D(16,14,20,21) -19.8761 calculate D2E/DX2 analytically ! ! D49 D(7,18,20,5) -0.0042 calculate D2E/DX2 analytically ! ! D50 D(7,18,20,6) 24.9621 calculate D2E/DX2 analytically ! ! D51 D(7,18,20,14) -101.2399 calculate D2E/DX2 analytically ! ! D52 D(7,18,20,21) 106.3891 calculate D2E/DX2 analytically ! ! D53 D(8,18,20,5) -24.9671 calculate D2E/DX2 analytically ! ! D54 D(8,18,20,6) -0.0007 calculate D2E/DX2 analytically ! ! D55 D(8,18,20,14) -126.2028 calculate D2E/DX2 analytically ! ! D56 D(8,18,20,21) 81.4263 calculate D2E/DX2 analytically ! ! D57 D(13,18,20,5) 101.2117 calculate D2E/DX2 analytically ! ! D58 D(13,18,20,6) 126.178 calculate D2E/DX2 analytically ! ! D59 D(13,18,20,14) -0.024 calculate D2E/DX2 analytically ! ! D60 D(13,18,20,21) -152.395 calculate D2E/DX2 analytically ! ! D61 D(19,18,20,5) -106.3868 calculate D2E/DX2 analytically ! ! D62 D(19,18,20,6) -81.4205 calculate D2E/DX2 analytically ! ! D63 D(19,18,20,14) 152.3775 calculate D2E/DX2 analytically ! ! D64 D(19,18,20,21) 0.0065 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695401 -1.194284 0.672894 2 1 0 1.220738 -1.626882 1.500682 3 6 0 -0.688479 -1.186144 0.679236 4 1 0 -1.211260 -1.612419 1.511914 5 6 0 1.399997 -0.462026 -0.263209 6 1 0 0.997588 -0.310122 -1.243984 7 6 0 -1.392978 -0.445520 -0.250276 8 1 0 -0.997896 -0.298240 -1.234837 9 6 0 -2.815016 -0.351708 -0.182142 10 7 0 -3.951485 -0.278205 -0.144315 11 6 0 2.823536 -0.385415 -0.208539 12 7 0 3.961113 -0.325614 -0.181601 13 6 0 -1.122308 1.558996 1.600506 14 6 0 1.171513 1.545539 1.589735 15 8 0 0.027111 1.389974 2.365603 16 8 0 2.261015 1.623391 2.055441 17 8 0 -2.206596 1.649106 2.076404 18 6 0 -0.672502 1.577067 0.179319 19 1 0 -1.300638 1.992179 -0.577063 20 6 0 0.708481 1.568608 0.172784 21 1 0 1.334498 1.976108 -0.589458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071612 0.000000 3 C 1.383918 2.124648 0.000000 4 H 2.124652 2.432067 1.071617 0.000000 5 C 1.381646 2.121399 2.402973 3.360525 0.000000 6 H 2.132482 3.052351 2.703518 3.764301 1.070947 7 C 2.402960 3.360503 1.381606 2.121317 2.793053 8 H 2.703625 3.764398 2.132554 3.052414 2.592446 9 C 3.709993 4.554698 2.441397 2.651650 4.217236 10 N 4.806306 5.592569 3.485656 3.468725 5.355957 11 C 2.441342 2.651724 3.709927 4.554677 1.426647 12 N 3.485631 3.468866 4.806272 5.592611 2.566044 13 C 3.427110 3.955963 2.927925 3.173899 3.730949 14 C 2.928124 3.174052 3.427925 3.956812 2.741518 15 O 3.160738 3.357715 3.161058 3.358082 3.496479 16 O 3.507403 3.457486 4.299644 4.777299 3.235190 17 O 4.298405 4.775999 3.506480 3.456427 4.789381 18 C 3.129722 3.949132 2.808115 3.498413 2.940916 19 H 3.962337 4.875650 3.471998 4.167127 3.662657 20 C 2.807820 3.498124 3.129960 3.949380 2.189008 21 H 3.471796 4.166913 3.962558 4.875877 2.460737 6 7 8 9 10 6 H 0.000000 7 C 2.592411 0.000000 8 H 1.995541 1.071047 0.000000 9 C 3.957928 1.426757 2.100702 0.000000 10 N 5.069873 2.566161 3.148543 1.139471 0.000000 11 C 2.100452 4.217148 3.957806 5.638715 6.776173 12 N 3.148234 5.355873 5.069697 6.776179 7.912827 13 C 4.009823 2.741667 3.391751 3.113500 3.797888 14 C 3.391709 3.731832 4.010494 4.757258 5.707721 15 O 4.106247 3.496929 4.106564 4.195491 4.991165 16 O 4.027521 4.790447 5.013890 5.888453 6.859311 17 O 5.013017 3.234636 4.027086 3.078061 3.419175 18 C 2.894214 2.189634 2.371180 2.905373 3.781336 19 H 3.320726 2.461239 2.402153 2.818353 3.516946 20 C 2.370746 2.941397 2.894519 4.028475 5.022604 21 H 2.401824 3.663121 3.321030 4.775260 5.763827 11 12 13 14 15 11 C 0.000000 12 N 1.139466 0.000000 13 C 4.756371 5.706910 0.000000 14 C 3.113126 3.797461 2.293886 0.000000 15 O 4.195021 4.990777 1.391081 1.391340 0.000000 16 O 3.078529 3.419548 3.414379 1.187416 2.267380 17 O 5.887484 6.858479 1.187552 3.414556 2.267208 18 C 4.027909 5.022036 1.490779 2.321779 2.303106 19 H 4.774681 5.763209 2.227388 3.317534 3.284030 20 C 2.904663 3.780645 2.321695 1.490866 2.303178 21 H 2.817645 3.516159 3.317503 2.227294 3.284083 16 17 18 19 20 16 O 0.000000 17 O 4.467734 0.000000 18 C 3.482456 2.440812 0.000000 19 H 4.444261 2.824774 1.067233 0.000000 20 C 2.440852 3.482516 1.381024 2.185919 0.000000 21 H 2.824594 4.444446 2.185933 2.635215 1.067225 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 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 -0.691573 -1.270537 -1.033843 2 1 0 -1.215588 -1.065253 -1.945774 3 6 0 0.692345 -1.270546 -1.033758 4 1 0 1.216479 -1.065091 -1.945589 5 6 0 -1.396205 -1.306926 0.154060 6 1 0 -0.997465 -1.824601 1.002557 7 6 0 1.396848 -1.306798 0.154181 8 1 0 0.998076 -1.824501 1.002771 9 6 0 2.819711 -1.201752 0.162069 10 7 0 3.956753 -1.129622 0.180154 11 6 0 -2.819004 -1.202490 0.161799 12 7 0 -3.956074 -1.130895 0.179892 13 6 0 1.146482 1.420447 0.026932 14 6 0 -1.147403 1.420321 0.027011 15 8 0 -0.000348 1.791834 -0.667300 16 8 0 -2.234262 1.787649 -0.279202 17 8 0 2.233472 1.787504 -0.279663 18 6 0 0.690209 0.523341 1.126677 19 1 0 1.317249 0.349841 1.972671 20 6 0 -0.690815 0.522959 1.126533 21 1 0 -1.317965 0.349215 1.972384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1151095 0.5136410 0.3990432 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.7077340938 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_CN_maleic_anhydride_endo_TS_HF_3_21G_opt_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.544197048 A.U. after 1 cycles Convg = 0.1845D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 147 NOA= 52 NOB= 52 NVA= 95 NVB= 95 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=59972005. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.65D-13 3.33D-08 XBig12= 7.11D+01 5.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.65D-13 3.33D-08 XBig12= 4.77D+00 5.71D-01. 3 vectors produced by pass 2 Test12= 1.65D-13 3.33D-08 XBig12= 7.00D-01 2.34D-01. 3 vectors produced by pass 3 Test12= 1.65D-13 3.33D-08 XBig12= 2.56D-01 2.18D-01. 3 vectors produced by pass 4 Test12= 1.65D-13 3.33D-08 XBig12= 4.56D-02 9.07D-02. 3 vectors produced by pass 5 Test12= 1.65D-13 3.33D-08 XBig12= 5.18D-03 1.52D-02. 3 vectors produced by pass 6 Test12= 1.65D-13 3.33D-08 XBig12= 9.23D-04 7.00D-03. 3 vectors produced by pass 7 Test12= 1.65D-13 3.33D-08 XBig12= 1.45D-04 2.57D-03. 3 vectors produced by pass 8 Test12= 1.65D-13 3.33D-08 XBig12= 1.72D-05 9.75D-04. 3 vectors produced by pass 9 Test12= 1.65D-13 3.33D-08 XBig12= 9.45D-07 2.00D-04. 3 vectors produced by pass 10 Test12= 1.65D-13 3.33D-08 XBig12= 1.10D-07 8.21D-05. 3 vectors produced by pass 11 Test12= 1.65D-13 3.33D-08 XBig12= 5.55D-09 1.65D-05. 3 vectors produced by pass 12 Test12= 1.65D-13 3.33D-08 XBig12= 6.61D-10 8.54D-06. 2 vectors produced by pass 13 Test12= 1.65D-13 3.33D-08 XBig12= 4.25D-11 1.06D-06. 1 vectors produced by pass 14 Test12= 1.65D-13 3.33D-08 XBig12= 2.72D-12 2.82D-07. 1 vectors produced by pass 15 Test12= 1.65D-13 3.33D-08 XBig12= 3.86D-13 1.57D-07. Inverted reduced A of dimension 43 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 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=59972446. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 60 vectors produced by pass 0 Test12= 7.48D-15 1.52D-09 XBig12= 1.56D-01 1.10D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.48D-15 1.52D-09 XBig12= 2.75D-02 3.25D-02. 60 vectors produced by pass 2 Test12= 7.48D-15 1.52D-09 XBig12= 6.46D-04 3.53D-03. 60 vectors produced by pass 3 Test12= 7.48D-15 1.52D-09 XBig12= 7.05D-06 3.83D-04. 60 vectors produced by pass 4 Test12= 7.48D-15 1.52D-09 XBig12= 5.55D-08 3.72D-05. 60 vectors produced by pass 5 Test12= 7.48D-15 1.52D-09 XBig12= 4.32D-10 2.95D-06. 60 vectors produced by pass 6 Test12= 7.48D-15 1.52D-09 XBig12= 2.45D-12 1.76D-07. 25 vectors produced by pass 7 Test12= 7.48D-15 1.52D-09 XBig12= 1.42D-14 1.19D-08. Inverted reduced A of dimension 445 with in-core refinement. Isotropic polarizability for W= 0.000000 105.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55378 -20.50099 -20.50053 -15.53933 -15.53923 Alpha occ. eigenvalues -- -11.38211 -11.38120 -11.29439 -11.29397 -11.26874 Alpha occ. eigenvalues -- -11.26830 -11.25416 -11.25379 -11.25171 -11.25146 Alpha occ. eigenvalues -- -1.53552 -1.46942 -1.41900 -1.28539 -1.28446 Alpha occ. eigenvalues -- -1.21027 -1.15278 -1.10958 -0.99076 -0.97467 Alpha occ. eigenvalues -- -0.87551 -0.84482 -0.83827 -0.80662 -0.73522 Alpha occ. eigenvalues -- -0.72773 -0.71970 -0.71583 -0.68547 -0.66802 Alpha occ. eigenvalues -- -0.65011 -0.63622 -0.60978 -0.60207 -0.59555 Alpha occ. eigenvalues -- -0.59005 -0.57792 -0.57471 -0.53687 -0.50877 Alpha occ. eigenvalues -- -0.50090 -0.49992 -0.49343 -0.48723 -0.46807 Alpha occ. eigenvalues -- -0.40047 -0.38005 Alpha virt. eigenvalues -- 0.00686 0.03805 0.13312 0.16349 0.19192 Alpha virt. eigenvalues -- 0.19301 0.21354 0.22145 0.23244 0.27895 Alpha virt. eigenvalues -- 0.29282 0.29291 0.31247 0.32809 0.33670 Alpha virt. eigenvalues -- 0.37697 0.38428 0.40429 0.41549 0.41595 Alpha virt. eigenvalues -- 0.43479 0.51431 0.52127 0.53952 0.60162 Alpha virt. eigenvalues -- 0.62617 0.65314 0.67243 0.71572 0.81916 Alpha virt. eigenvalues -- 0.85542 0.87805 0.89638 0.91642 0.92228 Alpha virt. eigenvalues -- 0.92470 0.95942 0.96315 0.97757 0.98301 Alpha virt. eigenvalues -- 1.02498 1.02657 1.05126 1.07708 1.07984 Alpha virt. eigenvalues -- 1.10468 1.11335 1.12685 1.15858 1.18750 Alpha virt. eigenvalues -- 1.19247 1.21015 1.21235 1.23070 1.25423 Alpha virt. eigenvalues -- 1.26783 1.26975 1.29632 1.30409 1.34856 Alpha virt. eigenvalues -- 1.36460 1.42960 1.46238 1.47000 1.50744 Alpha virt. eigenvalues -- 1.50924 1.52042 1.54143 1.54789 1.55304 Alpha virt. eigenvalues -- 1.57537 1.73277 1.73312 1.79571 1.81851 Alpha virt. eigenvalues -- 1.86815 1.88431 1.88475 1.89236 1.91616 Alpha virt. eigenvalues -- 1.94423 1.96707 2.01678 2.04022 2.12796 Alpha virt. eigenvalues -- 2.15730 2.36978 2.41299 2.48825 3.03004 Alpha virt. eigenvalues -- 3.24624 3.38326 3.54625 3.72781 3.91480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220394 0.396806 0.446464 -0.028235 0.455609 -0.032225 2 H 0.396806 0.363403 -0.028232 -0.001377 -0.034246 0.001137 3 C 0.446464 -0.028232 5.220409 0.396806 -0.114571 -0.001417 4 H -0.028235 -0.001377 0.396806 0.363403 0.002178 0.000043 5 C 0.455609 -0.034246 -0.114571 0.002178 5.537135 0.396790 6 H -0.032225 0.001137 -0.001417 0.000043 0.396790 0.373294 7 C -0.114573 0.002178 0.455602 -0.034251 -0.024368 0.002579 8 H -0.001415 0.000043 -0.032237 0.001137 0.002577 0.006824 9 C 0.004045 -0.000048 -0.100133 -0.001572 -0.000161 -0.000044 10 N -0.000009 0.000000 -0.001052 0.000029 -0.000003 0.000000 11 C -0.100129 -0.001571 0.004045 -0.000048 0.119811 -0.037328 12 N -0.001052 0.000029 -0.000009 0.000000 -0.092669 -0.000265 13 C 0.002100 0.000048 -0.014129 0.000282 0.001910 0.000087 14 C -0.014120 0.000281 0.002101 0.000048 -0.022029 0.000525 15 O 0.002604 -0.000103 0.002591 -0.000104 -0.000999 -0.000019 16 O -0.000766 0.000056 0.000071 0.000000 -0.001787 0.000014 17 O 0.000071 0.000000 -0.000768 0.000056 0.000000 0.000000 18 C -0.023142 -0.000128 -0.027217 0.000739 -0.019116 -0.004963 19 H 0.000034 0.000000 0.000264 -0.000001 0.000664 -0.000021 20 C -0.027276 0.000739 -0.023106 -0.000128 0.053311 -0.016635 21 H 0.000265 -0.000001 0.000034 0.000000 -0.009614 -0.001401 7 8 9 10 11 12 1 C -0.114573 -0.001415 0.004045 -0.000009 -0.100129 -0.001052 2 H 0.002178 0.000043 -0.000048 0.000000 -0.001571 0.000029 3 C 0.455602 -0.032237 -0.100133 -0.001052 0.004045 -0.000009 4 H -0.034251 0.001137 -0.001572 0.000029 -0.000048 0.000000 5 C -0.024368 0.002577 -0.000161 -0.000003 0.119811 -0.092669 6 H 0.002579 0.006824 -0.000044 0.000000 -0.037328 -0.000265 7 C 5.536621 0.396764 0.119998 -0.092634 -0.000160 -0.000003 8 H 0.396764 0.373331 -0.037299 -0.000264 -0.000044 0.000000 9 C 0.119998 -0.037299 4.860428 0.843826 -0.000011 0.000000 10 N -0.092634 -0.000264 0.843826 6.716130 0.000000 0.000000 11 C -0.000160 -0.000044 -0.000011 0.000000 4.860601 0.843897 12 N -0.000003 0.000000 0.000000 0.000000 0.843897 6.716083 13 C -0.022008 0.000525 -0.002995 -0.000549 -0.000037 0.000000 14 C 0.001903 0.000087 -0.000037 0.000000 -0.002996 -0.000549 15 O -0.000996 -0.000019 -0.000009 0.000000 -0.000009 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.003641 -0.000634 17 O -0.001792 0.000014 0.003648 -0.000635 0.000000 0.000000 18 C 0.053378 -0.016613 -0.017210 -0.000450 0.000549 -0.000002 19 H -0.009589 -0.001399 -0.000073 0.000052 -0.000013 0.000000 20 C -0.019064 -0.004956 0.000548 -0.000002 -0.017252 -0.000451 21 H 0.000664 -0.000021 -0.000012 0.000000 -0.000073 0.000052 13 14 15 16 17 18 1 C 0.002100 -0.014120 0.002604 -0.000766 0.000071 -0.023142 2 H 0.000048 0.000281 -0.000103 0.000056 0.000000 -0.000128 3 C -0.014129 0.002101 0.002591 0.000071 -0.000768 -0.027217 4 H 0.000282 0.000048 -0.000104 0.000000 0.000056 0.000739 5 C 0.001910 -0.022029 -0.000999 -0.001787 0.000000 -0.019116 6 H 0.000087 0.000525 -0.000019 0.000014 0.000000 -0.004963 7 C -0.022008 0.001903 -0.000996 0.000000 -0.001792 0.053378 8 H 0.000525 0.000087 -0.000019 0.000000 0.000014 -0.016613 9 C -0.002995 -0.000037 -0.000009 0.000000 0.003648 -0.017210 10 N -0.000549 0.000000 0.000000 0.000000 -0.000635 -0.000450 11 C -0.000037 -0.002996 -0.000009 0.003641 0.000000 0.000549 12 N 0.000000 -0.000549 0.000000 -0.000634 0.000000 -0.000002 13 C 4.386129 -0.077948 0.188967 -0.001300 0.575199 0.143229 14 C -0.077948 4.386143 0.188987 0.575249 -0.001297 -0.077167 15 O 0.188967 0.188987 8.623049 -0.044970 -0.044993 -0.106588 16 O -0.001300 0.575249 -0.044970 8.102235 -0.000001 0.003503 17 O 0.575199 -0.001297 -0.044993 -0.000001 8.102465 -0.081592 18 C 0.143229 -0.077167 -0.106588 0.003503 -0.081592 6.007832 19 H -0.020714 0.001958 0.001327 -0.000002 -0.000840 0.382761 20 C -0.077199 0.143240 -0.106560 -0.081574 0.003503 0.174715 21 H 0.001957 -0.020728 0.001328 -0.000838 -0.000002 -0.023736 19 20 21 1 C 0.000034 -0.027276 0.000265 2 H 0.000000 0.000739 -0.000001 3 C 0.000264 -0.023106 0.000034 4 H -0.000001 -0.000128 0.000000 5 C 0.000664 0.053311 -0.009614 6 H -0.000021 -0.016635 -0.001401 7 C -0.009589 -0.019064 0.000664 8 H -0.001399 -0.004956 -0.000021 9 C -0.000073 0.000548 -0.000012 10 N 0.000052 -0.000002 0.000000 11 C -0.000013 -0.017252 -0.000073 12 N 0.000000 -0.000451 0.000052 13 C -0.020714 -0.077199 0.001957 14 C 0.001958 0.143240 -0.020728 15 O 0.001327 -0.106560 0.001328 16 O -0.000002 -0.081574 -0.000838 17 O -0.000840 0.003503 -0.000002 18 C 0.382761 0.174715 -0.023736 19 H 0.353110 -0.023755 -0.000019 20 C -0.023755 6.008009 0.382737 21 H -0.000019 0.382737 0.353129 Mulliken atomic charges: 1 1 C -0.185449 2 H 0.300985 3 C -0.185513 4 H 0.300993 5 C -0.250423 6 H 0.313024 7 C -0.250249 8 H 0.312964 9 C 0.327113 10 N -0.464438 11 C 0.327128 12 N -0.464426 13 C 0.916447 14 C 0.916349 15 O -0.703483 16 O -0.552897 17 O -0.553034 18 C -0.368782 19 H 0.316258 20 C -0.368844 21 H 0.316280 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115536 3 C 0.115480 5 C 0.062601 7 C 0.062715 9 C 0.327113 10 N -0.464438 11 C 0.327128 12 N -0.464426 13 C 0.916447 14 C 0.916349 15 O -0.703483 16 O -0.552897 17 O -0.553034 18 C -0.052525 20 C -0.052564 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.100649 2 H 0.100511 3 C -0.100790 4 H 0.100514 5 C 0.217184 6 H 0.051161 7 C 0.217509 8 H 0.051147 9 C 0.040856 10 N -0.260263 11 C 0.041065 12 N -0.260334 13 C 1.139513 14 C 1.139771 15 O -0.876856 16 O -0.694898 17 O -0.694850 18 C -0.155003 19 H 0.099648 20 C -0.154854 21 H 0.099618 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000138 2 H 0.000000 3 C -0.000277 4 H 0.000000 5 C 0.268345 6 H 0.000000 7 C 0.268656 8 H 0.000000 9 C 0.040856 10 N -0.260263 11 C 0.041065 12 N -0.260334 13 C 1.139513 14 C 1.139771 15 O -0.876856 16 O -0.694898 17 O -0.694850 18 C -0.055354 19 H 0.000000 20 C -0.055236 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2697.8878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= -4.1850 Z= 3.0111 Tot= 5.1557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.8954 YY= -91.7607 ZZ= -75.9704 XY= -0.0083 XZ= -0.0002 YZ= 4.4494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3532 YY= 7.7815 ZZ= 23.5718 XY= -0.0083 XZ= -0.0002 YZ= 4.4494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0316 YYY= 7.7443 ZZZ= -3.5691 XYY= 0.0111 XXY= 16.7947 XXZ= -1.3489 XZZ= -0.0024 YZZ= -1.6898 YYZ= 13.7276 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3175.8503 YYYY= -989.0249 ZZZZ= -272.6545 XXXY= -0.0956 XXXZ= -0.0371 YYYX= -0.0232 YYYZ= -7.2295 ZZZX= -0.0016 ZZZY= -4.1982 XXYY= -627.1269 XXZZ= -405.1504 YYZZ= -211.2222 XXYZ= 19.6448 YYXZ= 0.0072 ZZXY= -0.0032 N-N= 9.337077340938D+02 E-N=-3.531163554215D+03 KE= 7.100493622423D+02 Exact polarizability: 165.786 0.002 76.711 -0.003 5.097 74.447 Approx polarizability: 167.425 0.006 70.548 -0.004 6.406 79.228 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 --- -766.0872 -1.2466 0.0005 0.0006 0.0009 1.2794 Low frequencies --- 2.5599 49.8224 109.5451 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -766.0872 49.8223 109.5451 Red. masses -- 7.5728 11.8321 10.6624 Frc consts -- 2.6186 0.0173 0.0754 IR Inten -- 10.1568 1.5912 7.7474 Raman Activ -- 164.2698 0.9023 0.2609 Depolar (P) -- 0.7355 0.7500 0.6820 Depolar (U) -- 0.8476 0.8571 0.8109 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 -0.05 0.10 0.02 -0.03 0.00 -0.18 0.12 2 1 0.00 -0.17 -0.03 0.15 0.04 -0.06 0.03 -0.22 0.10 3 6 -0.10 0.01 -0.05 0.10 -0.02 0.03 0.00 -0.18 0.12 4 1 0.00 -0.17 -0.03 0.15 -0.04 0.06 -0.03 -0.22 0.10 5 6 0.08 0.28 0.20 0.04 0.02 -0.07 -0.06 -0.06 0.09 6 1 -0.07 -0.29 -0.06 -0.02 0.00 -0.06 -0.16 -0.05 0.15 7 6 -0.08 0.28 0.20 0.04 -0.02 0.07 0.06 -0.06 0.09 8 1 0.07 -0.29 -0.06 -0.02 0.00 0.06 0.16 -0.05 0.15 9 6 -0.02 0.05 0.03 0.04 -0.05 0.16 0.04 0.16 -0.07 10 7 -0.01 -0.01 -0.01 0.04 -0.08 0.25 0.03 0.41 -0.28 11 6 0.02 0.05 0.03 0.04 0.05 -0.16 -0.04 0.16 -0.07 12 7 0.01 -0.01 -0.01 0.04 0.08 -0.25 -0.03 0.42 -0.28 13 6 0.01 -0.01 -0.01 -0.08 -0.03 -0.20 0.00 -0.10 0.04 14 6 -0.01 -0.01 -0.01 -0.08 0.03 0.20 0.00 -0.10 0.04 15 8 0.00 0.00 0.03 -0.19 0.00 0.00 0.00 -0.16 0.00 16 8 0.00 0.01 0.00 -0.12 0.10 0.42 0.01 -0.08 0.04 17 8 0.00 0.01 0.00 -0.12 -0.10 -0.42 -0.01 -0.08 0.04 18 6 0.14 -0.31 -0.18 0.09 0.02 -0.08 0.00 -0.06 0.06 19 1 -0.06 0.26 0.10 0.19 0.09 -0.15 0.00 -0.04 0.07 20 6 -0.14 -0.31 -0.18 0.09 -0.02 0.08 0.00 -0.06 0.06 21 1 0.06 0.26 0.10 0.19 -0.09 0.15 0.00 -0.04 0.07 4 5 6 A A A Frequencies -- 124.0532 128.3350 156.5133 Red. masses -- 13.4874 8.9235 7.4058 Frc consts -- 0.1223 0.0866 0.1069 IR Inten -- 0.1423 7.2150 13.6091 Raman Activ -- 0.8875 1.3676 0.7666 Depolar (P) -- 0.7500 0.3683 0.5202 Depolar (U) -- 0.8571 0.5383 0.6844 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.01 0.11 -0.17 0.00 0.31 0.05 2 1 0.09 0.06 0.00 -0.01 0.25 -0.14 0.00 0.43 0.09 3 6 0.08 -0.01 0.00 0.01 0.11 -0.17 -0.01 0.31 0.05 4 1 0.09 -0.05 0.00 0.01 0.25 -0.14 0.00 0.43 0.08 5 6 0.07 0.00 -0.01 0.03 -0.03 -0.16 0.00 0.14 0.05 6 1 0.03 -0.08 -0.03 0.07 -0.12 -0.24 0.01 0.05 -0.01 7 6 0.07 0.00 0.01 -0.03 -0.03 -0.16 0.00 0.14 0.05 8 1 0.03 0.08 0.03 -0.07 -0.12 -0.24 -0.01 0.05 -0.01 9 6 0.09 -0.19 -0.01 -0.04 0.09 0.05 0.01 0.04 -0.01 10 7 0.10 -0.42 -0.04 -0.06 0.26 0.34 0.02 -0.10 -0.13 11 6 0.09 0.19 0.01 0.04 0.09 0.05 -0.01 0.04 -0.01 12 7 0.10 0.42 0.04 0.06 0.26 0.34 -0.02 -0.10 -0.13 13 6 -0.09 0.16 0.03 0.00 -0.11 -0.01 0.00 -0.10 0.02 14 6 -0.09 -0.16 -0.03 0.00 -0.11 -0.01 0.00 -0.10 0.02 15 8 -0.14 0.00 0.00 0.00 -0.13 -0.02 0.00 -0.26 -0.07 16 8 -0.15 -0.38 -0.09 0.00 -0.13 -0.03 0.00 -0.17 -0.07 17 8 -0.15 0.38 0.09 0.00 -0.13 -0.03 0.00 -0.17 -0.07 18 6 0.01 0.07 -0.01 0.00 -0.10 -0.01 0.00 0.07 0.15 19 1 0.04 0.11 -0.02 0.00 -0.16 -0.03 0.01 0.13 0.15 20 6 0.01 -0.07 0.01 0.00 -0.10 -0.01 0.00 0.07 0.15 21 1 0.04 -0.11 0.02 0.00 -0.15 -0.03 -0.01 0.13 0.16 7 8 9 A A A Frequencies -- 173.6423 179.1619 254.8368 Red. masses -- 8.6616 15.8110 6.3085 Frc consts -- 0.1539 0.2990 0.2414 IR Inten -- 1.1971 2.1578 1.1762 Raman Activ -- 9.6647 0.4133 3.8965 Depolar (P) -- 0.7500 0.6930 0.7500 Depolar (U) -- 0.8571 0.8186 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.01 -0.04 0.00 0.01 0.03 -0.09 -0.05 0.16 2 1 0.20 0.01 -0.06 0.00 0.01 0.03 -0.30 -0.10 0.26 3 6 0.16 -0.01 0.04 0.00 0.01 0.03 -0.09 0.05 -0.16 4 1 0.20 -0.01 0.06 0.00 0.01 0.03 -0.30 0.10 -0.26 5 6 0.13 0.04 -0.05 0.00 0.01 0.03 0.08 0.00 0.28 6 1 0.12 0.02 -0.06 -0.02 0.00 0.02 0.12 0.02 0.28 7 6 0.13 -0.04 0.05 0.01 0.01 0.03 0.08 0.00 -0.28 8 1 0.12 -0.02 0.06 0.02 0.00 0.03 0.12 -0.02 -0.28 9 6 0.13 -0.03 -0.01 0.01 0.03 0.00 0.08 0.02 -0.17 10 7 0.14 -0.08 -0.17 0.01 0.03 -0.04 0.08 -0.05 0.23 11 6 0.13 0.03 0.01 0.00 0.03 0.00 0.08 -0.02 0.17 12 7 0.14 0.08 0.17 0.00 0.03 -0.03 0.08 0.05 -0.23 13 6 -0.14 -0.09 0.06 0.02 0.04 0.04 -0.03 -0.02 0.02 14 6 -0.14 0.09 -0.06 -0.02 0.05 0.04 -0.03 0.02 -0.02 15 8 -0.08 0.00 0.00 0.00 0.59 0.39 -0.02 0.00 0.00 16 8 -0.09 0.27 -0.05 -0.09 -0.40 -0.26 -0.02 0.06 -0.03 17 8 -0.09 -0.26 0.05 0.09 -0.40 -0.25 -0.02 -0.06 0.03 18 6 -0.25 0.03 0.08 -0.01 0.01 0.02 -0.06 0.01 0.01 19 1 -0.33 0.02 0.14 0.01 -0.05 0.00 -0.05 -0.08 -0.01 20 6 -0.25 -0.03 -0.08 0.00 0.01 0.02 -0.06 -0.01 -0.01 21 1 -0.33 -0.02 -0.14 -0.01 -0.05 0.00 -0.05 0.08 0.01 10 11 12 A A A Frequencies -- 278.0234 324.2513 348.7735 Red. masses -- 8.1913 8.9514 4.1963 Frc consts -- 0.3730 0.5545 0.3007 IR Inten -- 2.0653 0.2252 8.3272 Raman Activ -- 0.3831 7.4469 8.9392 Depolar (P) -- 0.7500 0.3837 0.7085 Depolar (U) -- 0.8571 0.5546 0.8294 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 0.02 -0.02 0.03 0.08 0.00 0.17 0.10 2 1 0.05 0.32 0.03 0.11 0.09 0.01 0.00 0.49 0.17 3 6 0.02 -0.20 -0.02 0.02 0.03 0.08 0.00 0.17 0.10 4 1 0.05 -0.32 -0.03 -0.11 0.09 0.01 0.00 0.49 0.17 5 6 0.05 0.40 0.05 -0.25 0.03 -0.04 -0.01 -0.18 0.07 6 1 0.00 0.26 -0.01 -0.37 -0.02 -0.01 0.00 -0.28 0.01 7 6 0.05 -0.40 -0.05 0.25 0.03 -0.04 0.01 -0.18 0.07 8 1 0.00 -0.26 0.00 0.37 -0.02 -0.01 0.00 -0.28 0.01 9 6 0.03 -0.24 -0.02 0.32 0.07 -0.10 0.00 -0.13 0.07 10 7 0.00 0.21 0.02 0.34 -0.04 0.12 -0.01 0.07 -0.04 11 6 0.03 0.24 0.02 -0.32 0.07 -0.10 0.00 -0.13 0.07 12 7 0.00 -0.21 -0.02 -0.34 -0.04 0.12 0.01 0.07 -0.04 13 6 -0.02 -0.02 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.05 14 6 -0.02 0.02 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.05 15 8 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 16 8 -0.04 -0.07 -0.02 0.00 0.01 0.00 0.03 0.08 -0.05 17 8 -0.04 0.07 0.02 0.00 0.01 0.00 -0.03 0.08 -0.05 18 6 0.00 -0.02 0.00 0.01 -0.08 -0.06 0.00 -0.10 -0.09 19 1 0.02 -0.09 -0.04 -0.02 -0.04 -0.04 -0.01 -0.08 -0.08 20 6 0.00 0.02 0.00 -0.01 -0.08 -0.06 0.00 -0.10 -0.09 21 1 0.02 0.09 0.04 0.02 -0.04 -0.04 0.01 -0.08 -0.08 13 14 15 A A A Frequencies -- 431.6791 494.7917 536.4983 Red. masses -- 12.0872 5.2535 2.6890 Frc consts -- 1.3271 0.7578 0.4560 IR Inten -- 12.2826 4.4012 4.1182 Raman Activ -- 2.3286 1.7944 0.8905 Depolar (P) -- 0.5160 0.7500 0.7500 Depolar (U) -- 0.6807 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.04 -0.02 0.06 0.00 -0.03 0.22 -0.02 2 1 0.00 -0.12 -0.06 -0.01 0.17 0.02 0.03 0.54 0.02 3 6 0.00 -0.06 -0.04 -0.02 -0.06 0.00 -0.03 -0.22 0.02 4 1 0.00 -0.12 -0.06 -0.01 -0.17 -0.02 0.03 -0.54 -0.02 5 6 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 -0.08 -0.03 6 1 -0.03 -0.06 -0.05 -0.04 -0.26 -0.11 0.08 -0.28 -0.20 7 6 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 0.08 0.03 8 1 0.03 -0.06 -0.05 -0.04 0.26 0.11 0.08 0.28 0.20 9 6 0.01 0.01 -0.04 -0.02 -0.04 -0.04 0.01 0.07 -0.07 10 7 0.01 -0.01 0.02 -0.03 0.02 0.02 0.02 -0.02 0.03 11 6 -0.01 0.01 -0.04 -0.02 0.04 0.04 0.01 -0.07 0.07 12 7 -0.01 -0.01 0.02 -0.03 -0.02 -0.02 0.02 0.02 -0.03 13 6 -0.01 -0.01 0.14 0.06 0.15 0.11 -0.02 -0.01 -0.03 14 6 0.00 -0.01 0.14 0.06 -0.15 -0.11 -0.02 0.01 0.03 15 8 0.00 -0.17 0.32 0.06 0.00 0.00 -0.02 0.00 0.00 16 8 0.23 0.23 -0.37 0.05 0.00 0.13 0.00 0.02 -0.04 17 8 -0.23 0.23 -0.37 0.05 0.00 -0.13 0.00 -0.02 0.04 18 6 0.04 -0.08 0.22 -0.06 0.26 0.21 0.02 -0.01 -0.04 19 1 -0.01 -0.16 0.24 -0.20 0.25 0.32 0.06 0.03 -0.07 20 6 -0.04 -0.08 0.22 -0.06 -0.26 -0.21 0.02 0.01 0.04 21 1 0.01 -0.16 0.24 -0.20 -0.25 -0.32 0.06 -0.03 0.07 16 17 18 A A A Frequencies -- 612.5995 618.6080 621.2744 Red. masses -- 6.9377 7.8791 4.5778 Frc consts -- 1.5340 1.7765 1.0411 IR Inten -- 0.1896 0.9374 2.9955 Raman Activ -- 5.0725 5.5319 3.7824 Depolar (P) -- 0.2969 0.5874 0.7500 Depolar (U) -- 0.4579 0.7401 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.18 -0.05 -0.04 -0.04 -0.08 0.00 -0.13 2 1 -0.06 -0.26 -0.23 0.01 0.30 0.00 0.02 -0.11 -0.22 3 6 0.04 0.00 -0.18 0.05 -0.04 -0.04 -0.08 0.00 0.14 4 1 0.06 -0.26 -0.22 -0.01 0.30 0.00 0.02 0.11 0.22 5 6 -0.01 0.08 -0.05 -0.02 -0.09 -0.06 0.00 0.08 -0.11 6 1 0.26 0.13 -0.15 0.04 -0.07 -0.08 0.25 0.26 -0.12 7 6 0.01 0.08 -0.05 0.02 -0.09 -0.06 0.00 -0.07 0.11 8 1 -0.26 0.13 -0.15 -0.04 -0.08 -0.08 0.26 -0.26 0.12 9 6 0.12 -0.21 0.34 -0.02 0.37 0.30 0.03 0.11 -0.15 10 7 0.13 0.09 -0.11 0.02 -0.14 -0.10 0.04 -0.04 0.06 11 6 -0.12 -0.22 0.34 0.02 0.37 0.30 0.03 -0.11 0.15 12 7 -0.13 0.09 -0.11 -0.02 -0.14 -0.10 0.04 0.04 -0.06 13 6 0.03 0.03 0.03 -0.06 -0.06 -0.03 0.08 -0.07 0.06 14 6 -0.03 0.03 0.03 0.06 -0.06 -0.03 0.08 0.07 -0.06 15 8 0.00 -0.04 0.02 0.00 0.05 0.00 0.09 0.00 0.00 16 8 -0.04 0.00 -0.01 0.09 0.01 0.01 -0.03 -0.09 0.10 17 8 0.04 0.00 -0.01 -0.09 0.01 0.01 -0.03 0.09 -0.10 18 6 0.02 0.04 0.02 -0.05 -0.06 -0.04 -0.10 -0.13 0.06 19 1 -0.02 0.07 0.06 0.02 -0.27 -0.14 -0.26 -0.21 0.17 20 6 -0.02 0.04 0.02 0.05 -0.06 -0.04 -0.10 0.13 -0.06 21 1 0.02 0.07 0.06 -0.03 -0.27 -0.15 -0.26 0.21 -0.16 19 20 21 A A A Frequencies -- 628.7076 683.9642 689.3366 Red. masses -- 5.1707 9.3566 6.0136 Frc consts -- 1.2042 2.5789 1.6836 IR Inten -- 2.7065 1.2433 0.4440 Raman Activ -- 12.0153 6.5842 15.7064 Depolar (P) -- 0.7500 0.0879 0.7500 Depolar (U) -- 0.8571 0.1617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.12 0.17 0.00 0.03 0.00 0.08 0.03 0.00 2 1 -0.02 0.25 0.26 -0.03 -0.21 -0.04 0.11 -0.17 -0.06 3 6 0.09 -0.12 -0.17 0.00 0.03 0.00 0.08 -0.03 0.00 4 1 -0.02 -0.25 -0.26 0.03 -0.21 -0.04 0.11 0.17 0.06 5 6 0.01 0.00 0.12 0.01 0.08 0.00 0.03 0.24 0.02 6 1 -0.15 -0.01 0.20 0.06 0.18 0.03 0.15 0.38 0.06 7 6 0.01 0.00 -0.12 -0.01 0.08 0.00 0.03 -0.24 -0.02 8 1 -0.15 0.01 -0.20 -0.07 0.18 0.03 0.15 -0.38 -0.06 9 6 -0.04 0.12 0.20 0.02 -0.12 -0.02 -0.09 0.30 -0.02 10 7 -0.02 -0.05 -0.07 0.01 0.04 0.01 -0.08 -0.12 0.00 11 6 -0.04 -0.12 -0.20 -0.02 -0.11 -0.02 -0.09 -0.30 0.02 12 7 -0.03 0.05 0.07 -0.01 0.04 0.01 -0.08 0.12 0.00 13 6 0.07 -0.07 0.06 -0.32 -0.08 -0.06 -0.04 0.07 -0.03 14 6 0.07 0.07 -0.06 0.32 -0.08 -0.06 -0.04 -0.07 0.03 15 8 0.07 0.00 0.00 0.00 0.19 -0.12 -0.06 0.00 0.00 16 8 -0.02 -0.07 0.09 0.37 -0.08 0.08 0.03 0.05 -0.05 17 8 -0.02 0.07 -0.09 -0.37 -0.08 0.08 0.02 -0.05 0.05 18 6 -0.09 -0.11 0.04 -0.04 0.00 0.05 0.08 0.13 0.00 19 1 -0.21 -0.26 0.10 0.19 0.24 -0.08 0.18 0.17 -0.06 20 6 -0.09 0.11 -0.04 0.04 0.00 0.05 0.08 -0.13 0.00 21 1 -0.21 0.25 -0.10 -0.19 0.24 -0.08 0.18 -0.17 0.06 22 23 24 A A A Frequencies -- 722.8683 794.5078 810.5759 Red. masses -- 7.5187 8.8597 5.3675 Frc consts -- 2.3148 3.2951 2.0778 IR Inten -- 3.2115 12.1139 46.1778 Raman Activ -- 0.4629 1.6545 7.9783 Depolar (P) -- 0.7500 0.7500 0.4171 Depolar (U) -- 0.8571 0.8571 0.5887 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.03 0.05 0.05 -0.01 0.00 0.02 -0.05 -0.05 2 1 0.44 0.04 0.01 0.07 0.00 0.00 0.02 0.28 0.02 3 6 0.34 0.03 -0.05 0.05 0.01 0.00 -0.02 -0.05 -0.05 4 1 0.44 -0.04 -0.01 0.07 0.00 0.00 -0.02 0.28 0.02 5 6 0.04 -0.09 0.00 0.01 0.02 0.01 0.02 -0.06 0.03 6 1 -0.02 -0.10 0.03 -0.01 -0.03 0.00 -0.10 -0.45 -0.14 7 6 0.04 0.09 0.00 0.01 -0.02 -0.01 -0.02 -0.06 0.03 8 1 -0.02 0.10 -0.03 -0.01 0.03 0.01 0.10 -0.45 -0.14 9 6 -0.16 -0.08 -0.27 -0.01 -0.01 -0.03 0.02 0.01 -0.01 10 7 -0.20 0.01 0.06 -0.02 0.00 0.01 0.03 -0.01 0.00 11 6 -0.16 0.08 0.27 -0.01 0.01 0.03 -0.02 0.01 -0.01 12 7 -0.20 -0.01 -0.06 -0.02 0.00 -0.01 -0.03 -0.01 0.00 13 6 0.01 -0.06 0.04 0.05 0.07 -0.32 -0.08 0.31 0.17 14 6 0.01 0.06 -0.04 0.05 -0.07 0.32 0.08 0.31 0.17 15 8 0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.04 -0.22 16 8 -0.04 -0.01 0.01 0.22 -0.09 0.01 0.02 -0.09 -0.04 17 8 -0.04 0.01 -0.01 0.22 0.09 -0.01 -0.02 -0.09 -0.04 18 6 0.01 -0.06 0.01 -0.37 0.08 -0.17 0.03 -0.04 0.05 19 1 -0.02 -0.08 0.03 -0.32 -0.01 -0.24 0.04 -0.01 0.06 20 6 0.01 0.06 -0.01 -0.37 -0.08 0.17 -0.04 -0.04 0.05 21 1 -0.02 0.08 -0.03 -0.32 0.01 0.24 -0.04 -0.01 0.06 25 26 27 A A A Frequencies -- 835.3899 841.9576 921.7742 Red. masses -- 1.7420 7.5590 4.3597 Frc consts -- 0.7163 3.1572 2.1825 IR Inten -- 0.8907 0.0170 7.7623 Raman Activ -- 42.1808 3.9243 7.5838 Depolar (P) -- 0.2400 0.7499 0.7298 Depolar (U) -- 0.3871 0.8570 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.07 0.03 0.03 0.01 0.01 -0.03 -0.03 2 1 -0.01 0.15 -0.02 0.04 0.00 0.00 0.01 0.28 0.03 3 6 -0.01 -0.03 -0.07 0.02 -0.03 -0.01 -0.01 -0.03 -0.03 4 1 0.01 0.15 -0.02 0.04 0.00 0.00 -0.01 0.28 0.03 5 6 0.02 -0.05 0.03 -0.02 -0.01 -0.02 0.01 -0.04 0.02 6 1 -0.07 -0.35 -0.11 0.03 0.20 0.08 -0.02 -0.09 0.00 7 6 -0.02 -0.05 0.03 -0.02 0.00 0.02 -0.01 -0.04 0.02 8 1 0.07 -0.35 -0.11 0.03 -0.20 -0.08 0.02 -0.09 0.00 9 6 0.02 0.02 -0.01 0.01 -0.02 -0.02 0.01 0.00 -0.01 10 7 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 11 6 -0.02 0.02 -0.01 0.01 0.02 0.02 -0.01 0.00 -0.01 12 7 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 -0.06 -0.06 -0.05 0.41 0.20 -0.05 0.02 0.07 14 6 -0.02 -0.06 -0.06 -0.05 -0.41 -0.20 0.05 0.02 0.07 15 8 0.00 0.06 -0.01 -0.04 0.00 0.00 0.00 -0.16 0.22 16 8 -0.02 0.02 0.01 0.06 0.09 0.06 0.07 -0.05 0.03 17 8 0.02 0.02 0.01 0.06 -0.09 -0.06 -0.07 -0.05 0.03 18 6 0.04 0.03 0.09 -0.03 -0.18 -0.15 0.01 0.16 -0.23 19 1 0.01 0.50 0.23 -0.06 -0.35 -0.17 -0.15 0.50 -0.05 20 6 -0.04 0.03 0.09 -0.03 0.18 0.16 -0.01 0.16 -0.23 21 1 -0.01 0.50 0.23 -0.06 0.36 0.18 0.15 0.50 -0.06 28 29 30 A A A Frequencies -- 996.4196 1009.7474 1048.1445 Red. masses -- 1.5035 3.4899 1.8851 Frc consts -- 0.8795 2.0965 1.2202 IR Inten -- 36.3078 18.1983 142.3510 Raman Activ -- 20.8196 2.4828 7.6655 Depolar (P) -- 0.2267 0.7500 0.7500 Depolar (U) -- 0.3696 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.00 -0.01 -0.04 -0.03 0.01 0.06 0.05 2 1 0.11 0.65 0.10 0.03 0.00 -0.05 -0.04 -0.08 0.04 3 6 0.01 -0.10 0.00 -0.01 0.04 0.03 0.01 -0.06 -0.05 4 1 -0.11 0.65 0.10 0.03 0.00 0.05 -0.04 0.08 -0.04 5 6 0.00 0.09 -0.01 0.03 0.05 0.03 -0.04 -0.05 -0.04 6 1 0.00 0.08 -0.01 -0.06 -0.39 -0.19 0.06 0.50 0.23 7 6 0.00 0.09 -0.01 0.03 -0.05 -0.03 -0.04 0.05 0.04 8 1 0.00 0.08 -0.01 -0.06 0.39 0.19 0.06 -0.49 -0.23 9 6 0.00 -0.05 0.00 -0.01 0.02 0.01 0.01 -0.02 -0.01 10 7 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 11 6 0.00 -0.05 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.01 12 7 0.00 0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 13 6 0.01 -0.02 -0.01 -0.04 -0.02 0.08 -0.06 0.02 -0.04 14 6 -0.01 -0.02 -0.01 -0.04 0.02 -0.08 -0.06 -0.02 0.04 15 8 0.00 0.01 0.00 0.29 0.00 0.00 0.17 0.00 0.00 16 8 0.00 0.01 0.00 -0.09 0.00 0.03 -0.04 0.00 0.00 17 8 0.00 0.01 0.00 -0.09 0.00 -0.03 -0.04 0.00 0.00 18 6 -0.01 0.00 0.02 -0.04 0.08 -0.14 0.00 0.00 -0.01 19 1 0.04 -0.16 -0.05 0.24 -0.06 -0.39 -0.04 0.38 0.11 20 6 0.01 0.00 0.02 -0.04 -0.08 0.14 0.00 0.00 0.01 21 1 -0.03 -0.16 -0.05 0.24 0.07 0.39 -0.04 -0.37 -0.11 31 32 33 A A A Frequencies -- 1068.1966 1125.5362 1138.4409 Red. masses -- 2.6211 1.3144 1.9055 Frc consts -- 1.7621 0.9811 1.4550 IR Inten -- 12.8275 57.9050 2.1389 Raman Activ -- 3.7321 19.0599 2.2265 Depolar (P) -- 0.5875 0.4347 0.7500 Depolar (U) -- 0.7402 0.6060 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 0.03 0.00 0.03 -0.02 0.12 -0.03 2 1 -0.31 -0.01 0.07 0.15 -0.12 -0.06 -0.12 -0.57 -0.13 3 6 0.02 0.01 -0.08 -0.03 0.00 0.03 -0.02 -0.12 0.03 4 1 0.31 -0.01 0.07 -0.15 -0.11 -0.06 -0.12 0.57 0.13 5 6 0.17 -0.03 0.12 -0.04 0.03 -0.01 0.10 -0.06 0.02 6 1 0.15 -0.07 0.10 -0.12 -0.38 -0.22 0.29 0.03 -0.01 7 6 -0.17 -0.03 0.12 0.04 0.03 -0.01 0.10 0.06 -0.02 8 1 -0.15 -0.07 0.10 0.12 -0.39 -0.22 0.29 -0.03 0.01 9 6 0.06 0.02 -0.05 -0.01 -0.01 0.02 -0.03 -0.03 0.03 10 7 0.09 0.00 0.01 -0.02 0.00 0.00 -0.05 0.00 -0.01 11 6 -0.06 0.02 -0.05 0.01 -0.01 0.02 -0.03 0.03 -0.03 12 7 -0.09 0.00 0.01 0.02 0.00 0.00 -0.05 0.00 0.01 13 6 0.00 -0.02 -0.03 -0.01 0.00 -0.04 0.02 -0.02 0.02 14 6 0.00 -0.02 -0.03 0.02 0.00 -0.04 0.02 0.02 -0.02 15 8 0.00 -0.01 0.02 0.00 -0.03 0.05 -0.03 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.05 0.01 0.04 0.05 0.01 -0.01 0.02 -0.01 19 1 0.21 -0.42 -0.26 0.37 -0.16 -0.28 0.05 -0.10 -0.09 20 6 0.00 0.05 0.01 -0.04 0.05 0.01 -0.01 -0.02 0.01 21 1 -0.21 -0.42 -0.26 -0.37 -0.16 -0.28 0.05 0.11 0.09 34 35 36 A A A Frequencies -- 1139.0190 1158.6839 1173.5537 Red. masses -- 2.8967 1.6979 1.2954 Frc consts -- 2.2142 1.3430 1.0511 IR Inten -- 5.6352 48.7881 53.9304 Raman Activ -- 10.5098 0.0443 3.6156 Depolar (P) -- 0.7500 0.7487 0.7047 Depolar (U) -- 0.8571 0.8563 0.8268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.07 0.01 0.01 -0.01 -0.01 0.00 -0.01 2 1 -0.05 0.40 0.03 0.03 -0.02 -0.03 -0.04 0.10 0.03 3 6 -0.05 0.07 0.07 0.01 -0.01 0.01 0.01 0.00 -0.01 4 1 -0.05 -0.40 -0.03 0.03 0.02 0.03 0.04 0.08 0.03 5 6 0.18 0.00 0.05 -0.02 -0.01 0.00 -0.01 -0.04 -0.01 6 1 0.34 -0.05 -0.06 -0.05 0.03 0.04 0.05 0.35 0.19 7 6 0.18 0.00 -0.05 -0.02 0.01 0.00 0.01 -0.03 -0.01 8 1 0.34 0.05 0.05 -0.05 -0.04 -0.04 -0.04 0.34 0.18 9 6 -0.05 -0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 10 7 -0.08 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 12 7 -0.08 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.06 0.06 -0.07 -0.06 0.04 -0.09 -0.02 0.04 -0.02 14 6 -0.06 -0.06 0.07 -0.06 -0.04 0.09 0.02 0.04 -0.02 15 8 0.08 0.00 0.00 0.08 0.00 0.00 0.00 -0.03 0.03 16 8 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 0.00 17 8 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.02 0.00 0.00 18 6 0.03 -0.09 0.03 0.03 0.02 0.10 0.06 -0.05 0.02 19 1 -0.18 0.18 0.25 0.00 -0.68 -0.04 0.46 0.28 -0.19 20 6 0.03 0.09 -0.03 0.03 -0.02 -0.10 -0.06 -0.05 0.02 21 1 -0.18 -0.18 -0.25 0.01 0.68 0.04 -0.45 0.29 -0.18 37 38 39 A A A Frequencies -- 1174.9252 1253.6669 1303.5792 Red. masses -- 1.4020 2.4686 6.1045 Frc consts -- 1.1403 2.2859 6.1119 IR Inten -- 45.1859 1.7079 254.4619 Raman Activ -- 0.3289 26.4571 23.6584 Depolar (P) -- 0.7499 0.1165 0.1904 Depolar (U) -- 0.8571 0.2086 0.3199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.15 0.00 0.09 0.03 0.01 -0.03 2 1 -0.01 -0.37 -0.04 0.53 -0.02 -0.10 0.09 0.00 -0.06 3 6 0.01 -0.03 -0.03 -0.15 0.00 0.09 -0.03 0.01 -0.03 4 1 -0.01 0.38 0.05 -0.53 -0.02 -0.10 -0.09 0.00 -0.06 5 6 -0.03 0.05 0.01 0.15 -0.02 -0.08 -0.03 -0.02 0.02 6 1 -0.16 -0.41 -0.19 0.34 0.07 -0.13 -0.08 0.06 0.09 7 6 -0.03 -0.05 -0.01 -0.15 -0.02 -0.08 0.03 -0.02 0.02 8 1 -0.16 0.42 0.19 -0.34 0.07 -0.13 0.08 0.06 0.09 9 6 0.01 0.01 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 10 7 0.02 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 11 6 0.01 -0.01 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 12 7 0.02 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 13 6 -0.03 0.04 -0.05 0.00 0.00 0.00 0.15 -0.20 0.31 14 6 -0.03 -0.03 0.05 0.00 0.00 0.00 -0.15 -0.20 0.31 15 8 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.21 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.02 -0.04 17 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.02 -0.04 18 6 0.03 -0.07 0.02 0.00 -0.01 0.00 0.10 0.08 -0.08 19 1 -0.15 0.19 0.21 0.00 0.07 0.02 0.39 0.11 -0.29 20 6 0.02 0.07 -0.02 0.00 -0.01 0.00 -0.10 0.08 -0.08 21 1 -0.17 -0.18 -0.22 0.00 0.07 0.02 -0.39 0.11 -0.29 40 41 42 A A A Frequencies -- 1386.3880 1393.1484 1449.9516 Red. masses -- 1.7013 1.5747 1.5844 Frc consts -- 1.9266 1.8007 1.9625 IR Inten -- 0.4398 0.7284 0.4566 Raman Activ -- 11.3345 96.5726 0.1182 Depolar (P) -- 0.7497 0.0860 0.7500 Depolar (U) -- 0.8569 0.1584 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.11 0.09 0.02 -0.09 0.00 0.00 0.00 2 1 0.41 0.01 -0.37 0.36 0.04 -0.24 -0.01 -0.01 0.00 3 6 -0.01 -0.03 0.11 -0.09 0.02 -0.09 0.00 0.00 0.00 4 1 0.41 -0.01 0.36 -0.36 0.04 -0.25 -0.01 0.01 0.00 5 6 -0.02 -0.03 0.13 -0.03 -0.04 0.06 0.00 0.00 0.00 6 1 -0.26 0.04 0.30 -0.30 0.16 0.32 -0.02 -0.03 -0.01 7 6 -0.02 0.02 -0.13 0.03 -0.04 0.07 0.00 0.00 0.00 8 1 -0.26 -0.03 -0.29 0.30 0.16 0.32 -0.02 0.03 0.01 9 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 10 7 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 12 7 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.02 0.02 -0.01 14 6 0.00 0.00 0.00 0.01 0.01 -0.03 -0.02 -0.02 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 -0.01 18 6 0.00 -0.01 0.00 0.03 0.03 0.01 -0.07 -0.08 0.12 19 1 -0.02 0.09 0.03 -0.11 -0.22 0.06 0.59 0.20 -0.29 20 6 0.00 0.01 0.00 -0.03 0.03 0.01 -0.07 0.08 -0.12 21 1 -0.02 -0.09 -0.03 0.11 -0.22 0.06 0.59 -0.20 0.29 43 44 45 A A A Frequencies -- 1482.4544 1496.5101 1541.5454 Red. masses -- 1.3001 1.5705 2.7185 Frc consts -- 1.6834 2.0722 3.8061 IR Inten -- 0.5614 5.9759 1.1799 Raman Activ -- 0.1012 4.9704 37.0286 Depolar (P) -- 0.7494 0.5187 0.5010 Depolar (U) -- 0.8567 0.6830 0.6676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.06 0.11 0.00 0.02 0.01 -0.01 0.02 2 1 0.38 0.00 -0.15 -0.35 -0.03 0.29 -0.19 0.02 0.15 3 6 -0.01 0.02 -0.06 -0.11 0.00 0.02 -0.01 -0.01 0.02 4 1 0.38 0.00 0.15 0.36 -0.03 0.29 0.19 0.02 0.15 5 6 -0.08 0.00 0.04 0.06 0.01 -0.09 -0.05 -0.03 -0.02 6 1 0.51 0.00 -0.25 -0.48 -0.02 0.15 0.35 0.11 -0.14 7 6 -0.08 0.00 -0.04 -0.06 0.01 -0.09 0.05 -0.03 -0.02 8 1 0.51 0.00 0.24 0.49 -0.02 0.16 -0.35 0.11 -0.14 9 6 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.01 -0.01 10 7 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 0.01 -0.01 12 7 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 18 6 0.00 0.00 0.01 0.02 0.01 0.00 0.26 0.05 -0.01 19 1 0.01 -0.01 0.00 -0.02 -0.02 0.03 -0.19 -0.29 0.29 20 6 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.26 0.05 -0.01 21 1 0.01 0.01 0.00 0.02 -0.02 0.03 0.19 -0.29 0.29 46 47 48 A A A Frequencies -- 1705.8534 1709.5394 1995.8745 Red. masses -- 2.5306 2.9293 12.8751 Frc consts -- 4.3387 5.0440 30.2181 IR Inten -- 18.8446 4.4528 540.0773 Raman Activ -- 8.5270 188.0164 15.3982 Depolar (P) -- 0.7491 0.3620 0.7500 Depolar (U) -- 0.8566 0.5316 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.22 -0.01 -0.06 0.00 0.00 0.00 2 1 0.53 -0.03 -0.21 -0.30 0.03 0.25 0.01 -0.02 0.00 3 6 -0.12 0.01 -0.15 -0.22 -0.01 -0.07 0.00 0.00 0.00 4 1 0.53 0.03 0.20 0.31 0.03 0.26 0.01 0.02 0.00 5 6 0.13 0.00 -0.11 -0.13 -0.01 0.06 0.00 0.01 0.00 6 1 -0.32 0.00 0.10 0.45 0.07 -0.17 -0.01 -0.02 0.00 7 6 0.13 0.00 0.11 0.14 -0.01 0.06 0.00 -0.01 0.00 8 1 -0.31 0.00 -0.09 -0.46 0.07 -0.18 -0.01 0.02 0.00 9 6 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 7 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 12 7 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.52 0.20 -0.19 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.51 -0.20 0.19 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.34 0.12 -0.11 17 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.34 -0.12 0.11 18 6 0.00 0.00 0.00 -0.10 0.01 0.01 -0.05 -0.01 0.02 19 1 0.01 -0.02 -0.01 0.04 0.00 -0.12 0.08 0.05 -0.05 20 6 0.00 0.00 0.00 0.10 0.01 0.01 -0.05 0.01 -0.02 21 1 0.01 0.02 0.01 -0.04 0.00 -0.12 0.08 -0.05 0.05 49 50 51 A A A Frequencies -- 2079.3242 2592.7833 2593.5574 Red. masses -- 12.4318 12.6281 12.6443 Frc consts -- 31.6686 50.0172 50.1112 IR Inten -- 182.3828 0.9742 6.7421 Raman Activ -- 39.5882 567.0502 21.1022 Depolar (P) -- 0.1661 0.3007 0.6477 Depolar (U) -- 0.2849 0.4624 0.7862 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 5 6 -0.01 0.00 0.00 0.07 -0.01 0.00 -0.08 0.01 0.01 6 1 0.02 0.01 -0.01 0.05 0.00 0.01 -0.05 0.00 -0.01 7 6 0.01 0.00 0.00 -0.08 -0.01 0.00 -0.07 -0.01 -0.01 8 1 -0.02 0.01 -0.01 -0.05 0.00 0.01 -0.04 0.00 0.01 9 6 0.00 0.00 0.00 0.61 0.04 0.01 0.52 0.03 0.01 10 7 0.00 0.00 0.00 -0.45 -0.03 -0.01 -0.38 -0.02 -0.01 11 6 0.00 0.00 0.00 -0.52 0.03 0.01 0.61 -0.04 -0.01 12 7 0.00 0.00 0.00 0.38 -0.02 -0.01 -0.45 0.03 0.01 13 6 0.54 0.18 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.54 0.18 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.32 -0.11 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.32 -0.11 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.05 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.13 0.07 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.05 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.13 0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3372.5331 3386.1570 3386.9587 Red. masses -- 1.0914 1.0919 1.0880 Frc consts -- 7.3137 7.3767 7.3537 IR Inten -- 0.0173 0.3969 1.2300 Raman Activ -- 35.2003 95.1954 20.6853 Depolar (P) -- 0.7497 0.1546 0.1787 Depolar (U) -- 0.8570 0.2678 0.3032 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 0.03 -0.01 0.04 0.00 0.00 0.00 2 1 -0.31 0.12 -0.56 -0.29 0.11 -0.49 0.00 0.00 0.01 3 6 0.03 0.01 -0.05 -0.02 -0.01 0.03 -0.02 -0.01 0.03 4 1 -0.32 -0.12 0.56 0.18 0.07 -0.30 0.23 0.09 -0.40 5 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.02 0.03 -0.05 6 1 0.10 -0.12 0.20 0.07 -0.08 0.14 0.30 -0.36 0.61 7 6 -0.01 -0.01 0.02 0.02 0.03 -0.05 -0.01 -0.02 0.03 8 1 0.11 0.13 -0.21 -0.28 -0.33 0.56 0.16 0.20 -0.34 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.02 -0.03 0.01 -0.04 0.03 -0.01 0.04 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.01 -0.05 55 56 57 A A A Frequencies -- 3395.0507 3434.9761 3451.2350 Red. masses -- 1.0875 1.0913 1.0989 Frc consts -- 7.3857 7.5865 7.7122 IR Inten -- 1.4181 5.5051 8.0836 Raman Activ -- 26.5271 46.3084 92.0706 Depolar (P) -- 0.6986 0.7500 0.1600 Depolar (U) -- 0.8226 0.8571 0.2758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.23 -0.09 0.41 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.23 -0.09 0.40 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.21 -0.26 0.44 0.02 -0.03 0.05 0.02 -0.02 0.03 7 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.19 -0.23 0.39 0.02 0.03 -0.05 -0.02 -0.02 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.04 -0.01 0.05 -0.04 0.01 -0.05 19 1 -0.02 0.01 -0.02 -0.41 0.13 -0.56 0.41 -0.12 0.55 20 6 0.00 0.00 0.00 0.03 0.01 -0.05 0.04 0.01 -0.05 21 1 0.02 0.01 -0.03 -0.41 -0.12 0.55 -0.42 -0.12 0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 202.03784 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1618.443023513.623994522.67141 X 1.00000 0.00000 0.00000 Y 0.00000 0.99998 0.00634 Z 0.00000 -0.00634 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05352 0.02465 0.01915 Rotational constants (GHZ): 1.11511 0.51364 0.39904 1 imaginary frequencies ignored. Zero-point vibrational energy 405625.2 (Joules/Mol) 96.94676 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.68 157.61 178.48 184.65 225.19 (Kelvin) 249.83 257.77 366.65 400.01 466.52 501.81 621.09 711.89 771.90 881.39 890.04 893.87 904.57 984.07 991.80 1040.04 1143.12 1166.24 1201.94 1211.39 1326.23 1433.62 1452.80 1508.04 1536.89 1619.39 1637.96 1638.79 1667.09 1688.48 1690.45 1803.74 1875.56 1994.70 2004.43 2086.15 2132.92 2153.14 2217.94 2454.34 2459.64 2871.61 2991.68 3730.43 3731.55 4852.32 4871.92 4873.07 4884.71 4942.16 4965.55 Zero-point correction= 0.154494 (Hartree/Particle) Thermal correction to Energy= 0.166065 Thermal correction to Enthalpy= 0.167009 Thermal correction to Gibbs Free Energy= 0.116195 Sum of electronic and zero-point Energies= -711.389703 Sum of electronic and thermal Energies= -711.378132 Sum of electronic and thermal Enthalpies= -711.377188 Sum of electronic and thermal Free Energies= -711.428002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 104.207 43.033 106.947 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.814 Rotational 0.889 2.981 31.620 Vibrational 102.430 37.071 33.512 Vibration 1 0.595 1.978 4.824 Vibration 2 0.606 1.942 3.277 Vibration 3 0.610 1.929 3.036 Vibration 4 0.611 1.925 2.971 Vibration 5 0.620 1.895 2.592 Vibration 6 0.627 1.875 2.396 Vibration 7 0.629 1.868 2.337 Vibration 8 0.665 1.755 1.697 Vibration 9 0.679 1.714 1.546 Vibration 10 0.709 1.627 1.289 Vibration 11 0.726 1.578 1.172 Vibration 12 0.793 1.401 0.853 Vibration 13 0.850 1.262 0.671 Vibration 14 0.892 1.169 0.573 Vibration 15 0.972 1.005 0.428 Vibration 16 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.358248D-53 -53.445816 -123.063539 Total V=0 0.413587D+18 17.616567 40.563645 Vib (Bot) 0.174827D-67 -67.757391 -156.017158 Vib (Bot) 1 0.414928D+01 0.617972 1.422934 Vib (Bot) 2 0.186984D+01 0.271804 0.625852 Vib (Bot) 3 0.164577D+01 0.216368 0.498207 Vib (Bot) 4 0.158920D+01 0.201178 0.463231 Vib (Bot) 5 0.129305D+01 0.111617 0.257007 Vib (Bot) 6 0.115919D+01 0.064154 0.147720 Vib (Bot) 7 0.112138D+01 0.049753 0.114561 Vib (Bot) 8 0.764100D+00 -0.116850 -0.269056 Vib (Bot) 9 0.692250D+00 -0.159737 -0.367808 Vib (Bot) 10 0.578263D+00 -0.237875 -0.547726 Vib (Bot) 11 0.529416D+00 -0.276203 -0.635981 Vib (Bot) 12 0.403101D+00 -0.394586 -0.908568 Vib (Bot) 13 0.333699D+00 -0.476646 -1.097517 Vib (Bot) 14 0.296290D+00 -0.528283 -1.216416 Vib (Bot) 15 0.240584D+00 -0.618733 -1.424686 Vib (Bot) 16 0.236750D+00 -0.625710 -1.440750 Vib (V=0) 0.201833D+04 3.304993 7.610027 Vib (V=0) 1 0.467929D+01 0.670180 1.543147 Vib (V=0) 2 0.243553D+01 0.386594 0.890166 Vib (V=0) 3 0.222004D+01 0.346361 0.797527 Vib (V=0) 4 0.216600D+01 0.335658 0.772882 Vib (V=0) 5 0.188636D+01 0.275624 0.634648 Vib (V=0) 6 0.176243D+01 0.246111 0.566691 Vib (V=0) 7 0.172780D+01 0.237494 0.546850 Vib (V=0) 8 0.141315D+01 0.150189 0.345824 Vib (V=0) 9 0.135394D+01 0.131599 0.303017 Vib (V=0) 10 0.126445D+01 0.101903 0.234640 Vib (V=0) 11 0.122820D+01 0.089271 0.205553 Vib (V=0) 12 0.114225D+01 0.057763 0.133004 Vib (V=0) 13 0.110113D+01 0.041838 0.096335 Vib (V=0) 14 0.108120D+01 0.033904 0.078067 Vib (V=0) 15 0.105487D+01 0.023199 0.053418 Vib (V=0) 16 0.105322D+01 0.022518 0.051851 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112877D+09 8.052604 18.541807 Rotational 0.181539D+07 6.258970 14.411812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002074 -0.000018107 -0.000029927 2 1 -0.000004477 0.000004614 0.000004516 3 6 0.000005989 0.000016275 0.000012260 4 1 0.000011198 -0.000002047 0.000002330 5 6 -0.000015271 0.000014929 0.000021092 6 1 -0.000001157 -0.000003280 -0.000001458 7 6 -0.000032658 0.000061858 -0.000064470 8 1 -0.000038987 -0.000008664 0.000069588 9 6 0.000065049 -0.000022470 -0.000006961 10 7 0.000010369 0.000001875 -0.000007540 11 6 0.000020853 -0.000017175 -0.000004059 12 7 0.000004105 0.000001859 -0.000000196 13 6 -0.000102928 -0.000021780 0.000031707 14 6 -0.000222776 -0.000024041 -0.000039592 15 8 0.000119054 0.000014913 -0.000042452 16 8 0.000123376 0.000017047 0.000067079 17 8 0.000045713 0.000032449 -0.000018649 18 6 -0.000055895 -0.000051720 -0.000024232 19 1 0.000003728 0.000006887 0.000016296 20 6 0.000076441 -0.000024835 0.000014710 21 1 -0.000009649 0.000021412 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222776 RMS 0.000047390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140631 RMS 0.000019977 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04932 0.00300 0.00806 0.01082 0.01251 Eigenvalues --- 0.01323 0.01522 0.01600 0.01923 0.02075 Eigenvalues --- 0.02210 0.02602 0.02902 0.03528 0.03631 Eigenvalues --- 0.04223 0.04485 0.05741 0.06123 0.07064 Eigenvalues --- 0.07088 0.08230 0.08886 0.10267 0.10633 Eigenvalues --- 0.11658 0.13131 0.13790 0.14486 0.14800 Eigenvalues --- 0.14809 0.15024 0.15036 0.17656 0.19800 Eigenvalues --- 0.22290 0.25708 0.27020 0.31874 0.33480 Eigenvalues --- 0.35111 0.35646 0.36031 0.36765 0.37208 Eigenvalues --- 0.39952 0.40353 0.40360 0.40830 0.41097 Eigenvalues --- 0.47758 0.48992 0.54823 1.03811 1.05159 Eigenvalues --- 1.51193 1.51225 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D9 1 -0.45417 -0.45407 -0.21732 -0.21728 -0.19867 D13 D5 D17 D63 D60 1 0.19865 -0.17772 0.17769 -0.14252 0.14251 Angle between quadratic step and forces= 71.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027105 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02505 0.00000 0.00000 0.00000 0.00000 2.02506 R2 2.61523 -0.00001 0.00000 0.00006 0.00006 2.61529 R3 2.61093 -0.00002 0.00000 -0.00013 -0.00013 2.61080 R4 2.02506 0.00000 0.00000 -0.00001 -0.00001 2.02506 R5 2.61086 0.00001 0.00000 -0.00006 -0.00006 2.61080 R6 2.02380 0.00000 0.00000 0.00000 0.00000 2.02379 R7 2.69597 0.00002 0.00000 0.00003 0.00003 2.69600 R8 4.13663 0.00000 0.00000 0.00095 0.00095 4.13758 R9 4.65012 0.00000 0.00000 0.00092 0.00092 4.65104 R10 4.48006 0.00000 0.00000 0.00038 0.00038 4.48044 R11 2.02398 -0.00007 0.00000 -0.00019 -0.00019 2.02379 R12 2.69618 -0.00008 0.00000 -0.00018 -0.00018 2.69600 R13 4.13781 -0.00001 0.00000 -0.00023 -0.00023 4.13758 R14 4.65107 -0.00001 0.00000 -0.00003 -0.00003 4.65104 R15 4.48088 -0.00001 0.00000 -0.00044 -0.00044 4.48044 R16 2.15329 -0.00001 0.00000 -0.00001 -0.00001 2.15328 R17 2.15328 0.00000 0.00000 0.00000 0.00000 2.15328 R18 2.62876 0.00004 0.00000 0.00017 0.00017 2.62893 R19 2.24415 -0.00005 0.00000 -0.00008 -0.00008 2.24407 R20 2.81716 0.00001 0.00000 0.00006 0.00006 2.81722 R21 2.62925 -0.00009 0.00000 -0.00032 -0.00032 2.62893 R22 2.24389 0.00014 0.00000 0.00018 0.00018 2.24407 R23 2.81733 -0.00002 0.00000 -0.00010 -0.00010 2.81722 R24 2.01678 0.00000 0.00000 -0.00002 -0.00002 2.01676 R25 2.60976 0.00005 0.00000 0.00003 0.00003 2.60979 R26 2.01676 0.00000 0.00000 0.00000 0.00000 2.01676 A1 2.08180 -0.00001 0.00000 -0.00011 -0.00011 2.08169 A2 2.07981 0.00000 0.00000 -0.00001 -0.00001 2.07980 A3 2.10591 0.00001 0.00000 0.00009 0.00009 2.10600 A4 2.08180 -0.00002 0.00000 -0.00011 -0.00011 2.08169 A5 2.10594 0.00001 0.00000 0.00006 0.00006 2.10600 A6 2.07973 0.00000 0.00000 0.00007 0.00007 2.07980 A7 2.09906 0.00000 0.00000 0.00005 0.00005 2.09911 A8 2.10756 0.00000 0.00000 0.00003 0.00003 2.10758 A9 1.76766 0.00000 0.00000 -0.00020 -0.00020 1.76746 A10 2.21602 0.00000 0.00000 -0.00030 -0.00030 2.21572 A11 1.98494 0.00000 0.00000 0.00004 0.00004 1.98499 A12 1.29537 0.00000 0.00000 -0.00021 -0.00021 1.29516 A13 1.83151 0.00001 0.00000 0.00018 0.00018 1.83169 A14 1.54923 0.00001 0.00000 0.00025 0.00025 1.54948 A15 2.09910 0.00001 0.00000 0.00001 0.00001 2.09911 A16 2.10755 0.00000 0.00000 0.00004 0.00004 2.10758 A17 1.76745 -0.00001 0.00000 0.00001 0.00001 1.76746 A18 2.21571 -0.00001 0.00000 0.00001 0.00001 2.21572 A19 1.98505 -0.00002 0.00000 -0.00007 -0.00007 1.98499 A20 1.29524 0.00001 0.00000 -0.00008 -0.00008 1.29516 A21 1.83159 0.00001 0.00000 0.00010 0.00010 1.83169 A22 1.54941 0.00001 0.00000 0.00007 0.00007 1.54948 A23 2.14509 0.00002 0.00000 0.00005 0.00005 2.14514 A24 1.85094 -0.00003 0.00000 -0.00013 -0.00013 1.85081 A25 2.28710 0.00001 0.00000 0.00008 0.00008 2.28718 A26 2.14518 -0.00003 0.00000 -0.00004 -0.00004 2.14514 A27 1.85070 0.00002 0.00000 0.00010 0.00010 1.85081 A28 2.28725 0.00000 0.00000 -0.00006 -0.00006 2.28718 A29 1.93836 0.00002 0.00000 0.00002 0.00002 1.93837 A30 1.64743 0.00002 0.00000 0.00022 0.00022 1.64765 A31 1.89911 -0.00001 0.00000 0.00004 0.00004 1.89915 A32 2.11479 0.00000 0.00000 0.00022 0.00022 2.11501 A33 1.37369 0.00000 0.00000 0.00009 0.00009 1.37379 A34 1.70072 0.00001 0.00000 0.00006 0.00006 1.70078 A35 2.09760 0.00000 0.00000 -0.00015 -0.00015 2.09745 A36 1.88195 -0.00001 0.00000 -0.00001 -0.00001 1.88193 A37 2.19886 0.00000 0.00000 -0.00001 -0.00001 2.19884 A38 1.64770 0.00001 0.00000 -0.00006 -0.00006 1.64765 A39 1.89919 0.00000 0.00000 -0.00004 -0.00004 1.89915 A40 2.11512 0.00001 0.00000 -0.00011 -0.00011 2.11501 A41 1.70079 0.00000 0.00000 -0.00001 -0.00001 1.70078 A42 1.37375 0.00000 0.00000 0.00003 0.00003 1.37379 A43 1.88196 -0.00001 0.00000 -0.00003 -0.00003 1.88193 A44 2.09734 0.00001 0.00000 0.00012 0.00012 2.09745 A45 2.19890 0.00000 0.00000 -0.00005 -0.00005 2.19884 A46 3.15331 0.00001 0.00000 0.00004 0.00004 3.15335 A47 3.15337 0.00000 0.00000 -0.00002 -0.00002 3.15335 A48 3.13277 -0.00001 0.00000 -0.00012 -0.00012 3.13265 A49 3.15052 0.00000 0.00000 0.00001 0.00001 3.15053 D1 0.00019 -0.00001 0.00000 -0.00019 -0.00019 0.00000 D2 2.95068 0.00000 0.00000 -0.00003 -0.00003 2.95064 D3 -2.95060 0.00000 0.00000 -0.00004 -0.00004 -2.95064 D4 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D5 2.77202 0.00000 0.00000 0.00038 0.00038 2.77240 D6 0.10515 0.00001 0.00000 0.00007 0.00007 0.10522 D7 -1.90410 0.00000 0.00000 -0.00003 -0.00003 -1.90413 D8 -1.89521 0.00000 0.00000 -0.00006 -0.00006 -1.89527 D9 -0.56016 0.00000 0.00000 0.00021 0.00021 -0.55994 D10 3.05616 0.00001 0.00000 -0.00010 -0.00010 3.05606 D11 1.04691 0.00000 0.00000 -0.00019 -0.00019 1.04672 D12 1.05581 -0.00001 0.00000 -0.00023 -0.00023 1.05558 D13 0.56028 0.00001 0.00000 -0.00034 -0.00034 0.55994 D14 -3.05565 -0.00002 0.00000 -0.00041 -0.00041 -3.05606 D15 -1.04647 -0.00001 0.00000 -0.00025 -0.00025 -1.04672 D16 -1.05533 -0.00001 0.00000 -0.00024 -0.00024 -1.05557 D17 -2.77220 0.00001 0.00000 -0.00020 -0.00020 -2.77240 D18 -0.10495 -0.00001 0.00000 -0.00027 -0.00027 -0.10522 D19 1.90424 0.00000 0.00000 -0.00011 -0.00011 1.90413 D20 1.89537 0.00000 0.00000 -0.00010 -0.00010 1.89527 D21 1.02355 0.00000 0.00000 -0.00005 -0.00005 1.02349 D22 -0.90553 0.00001 0.00000 0.00001 0.00001 -0.90552 D23 -1.18187 -0.00001 0.00000 -0.00007 -0.00007 -1.18194 D24 -3.11095 0.00000 0.00000 -0.00001 -0.00001 -3.11096 D25 -1.02336 0.00000 0.00000 -0.00014 -0.00014 -1.02350 D26 0.90558 -0.00001 0.00000 -0.00006 -0.00006 0.90552 D27 1.18198 0.00000 0.00000 -0.00004 -0.00004 1.18194 D28 3.11092 0.00000 0.00000 0.00004 0.00004 3.11096 D29 -2.96111 0.00002 0.00000 0.00077 0.00077 -2.96033 D30 0.19115 0.00000 0.00000 0.00035 0.00035 0.19150 D31 1.83085 0.00000 0.00000 -0.00034 -0.00034 1.83051 D32 1.81926 0.00001 0.00000 -0.00027 -0.00027 1.81899 D33 -2.80597 0.00001 0.00000 -0.00011 -0.00011 -2.80608 D34 -0.11293 0.00000 0.00000 -0.00046 -0.00046 -0.11340 D35 -1.29887 -0.00002 0.00000 -0.00081 -0.00081 -1.29968 D36 -1.31046 -0.00001 0.00000 -0.00074 -0.00074 -1.31121 D37 0.34750 0.00000 0.00000 -0.00058 -0.00058 0.34691 D38 3.04053 -0.00002 0.00000 -0.00094 -0.00094 3.03960 D39 2.96058 -0.00001 0.00000 -0.00024 -0.00024 2.96033 D40 -0.19139 0.00000 0.00000 -0.00011 -0.00011 -0.19150 D41 -1.83038 -0.00001 0.00000 -0.00013 -0.00013 -1.83051 D42 -1.81888 0.00000 0.00000 -0.00011 -0.00011 -1.81899 D43 0.11360 0.00000 0.00000 -0.00020 -0.00020 0.11340 D44 2.80623 -0.00001 0.00000 -0.00015 -0.00015 2.80608 D45 1.29967 0.00000 0.00000 0.00001 0.00001 1.29968 D46 1.31117 0.00001 0.00000 0.00004 0.00004 1.31121 D47 -3.03954 0.00001 0.00000 -0.00006 -0.00006 -3.03960 D48 -0.34690 0.00000 0.00000 -0.00001 -0.00001 -0.34691 D49 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D50 0.43567 0.00000 0.00000 0.00003 0.00003 0.43570 D51 -1.76697 -0.00001 0.00000 0.00016 0.00016 -1.76681 D52 1.85684 0.00000 0.00000 0.00006 0.00006 1.85690 D53 -0.43576 0.00001 0.00000 0.00006 0.00006 -0.43570 D54 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 D55 -2.20265 0.00000 0.00000 0.00015 0.00015 -2.20250 D56 1.42116 0.00001 0.00000 0.00005 0.00005 1.42120 D57 1.76648 0.00001 0.00000 0.00033 0.00033 1.76681 D58 2.20222 0.00001 0.00000 0.00028 0.00028 2.20250 D59 -0.00042 0.00001 0.00000 0.00042 0.00042 0.00000 D60 -2.65979 0.00001 0.00000 0.00032 0.00032 -2.65948 D61 -1.85680 0.00000 0.00000 -0.00010 -0.00010 -1.85690 D62 -1.42106 0.00000 0.00000 -0.00015 -0.00015 -1.42120 D63 2.65949 -0.00001 0.00000 -0.00001 -0.00001 2.65948 D64 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002004 0.001800 NO RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.096440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RHF|3-21G|C10H6N2O3|JL5810|12-Mar-2013|0||#N Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cyclohexene CN maleic anhydride endo TS HF 3-21G optimisation frequency||0,1|C,0. 6954006659,-1.194283891,0.6728943596|H,1.2207375547,-1.6268818306,1.50 06822853|C,-0.6884785421,-1.1861444779,0.6792362935|H,-1.211260406,-1. 6124190157,1.5119140704|C,1.3999967086,-0.4620260609,-0.2632085039|H,0 .9975883037,-0.3101219017,-1.2439837329|C,-1.392977832,-0.4455201208,- 0.2502757972|H,-0.9978963618,-0.2982402664,-1.234836666|C,-2.815016271 ,-0.3517078815,-0.1821415124|N,-3.9514848447,-0.278205292,-0.144314936 2|C,2.8235357614,-0.3854150587,-0.2085391366|N,3.9611126729,-0.3256139 063,-0.1816006879|C,-1.122308107,1.5589962792,1.6005057773|C,1.1715126 751,1.5455392116,1.5897348508|O,0.0271108427,1.3899739494,2.3656028413 |O,2.2610146271,1.6233912738,2.0554407839|O,-2.2065959455,1.6491055741 ,2.0764038929|C,-0.6725023724,1.5770671777,0.1793190676|H,-1.300638157 3,1.9921794808,-0.5770633961|C,0.7084807016,1.5686076386,0.1727840166| H,1.3344983862,1.9761082183,-0.5894582501||Version=EM64W-G09RevC.01|St ate=1-A|HF=-711.544197|RMSD=1.845e-009|RMSF=4.739e-005|ZeroPoint=0.154 4945|Thermal=0.1660646|Dipole=-0.0113336,-0.4983537,-1.9661978|DipoleD eriv=-0.0717388,-0.0440418,0.2290669,0.146827,-0.1556382,-0.0839404,0. 2160646,-0.115488,-0.0745703,0.0631722,0.0071806,-0.0234881,-0.0091912 ,0.158901,0.0415182,-0.0447225,0.0656338,0.0794605,-0.0775796,0.042263 3,-0.2300239,-0.1483407,-0.15419,-0.0797846,-0.2174448,-0.1135179,-0.0 706018,0.0638565,-0.0054473,0.0241171,0.0107016,0.1588743,0.0411266,0. 0456348,0.065199,0.078811,0.294032,-0.052979,-0.1008243,-0.0925203,0.1 478514,-0.1007032,-0.1445853,0.0464162,0.2096691,-0.0060147,-0.000513, -0.0328223,0.0204662,0.1072847,0.0303407,-0.0300635,0.0035268,0.052212 7,0.2986205,0.0512822,0.0987522,0.089685,0.146428,-0.1027001,0.1442616 ,0.0441318,0.2074797,-0.0056322,0.001938,0.033748,-0.0188331,0.1074836 ,0.0301198,0.0306587,0.00313,0.0515883,0.0578264,0.0437951,0.0481785,- 0.0981262,0.0565375,0.0231668,0.0115736,0.0170871,0.0082026,-0.3138415 ,-0.0533171,-0.0608703,0.0157396,-0.2361174,0.0085047,-0.031032,0.0033 581,-0.2308315,0.0584226,-0.0436375,-0.0483682,0.0984931,0.0559961,0.0 228245,-0.0116694,0.017681,0.0087771,-0.3126642,0.0542098,0.0616801,-0 .0148121,-0.2366139,0.0079033,0.0317625,0.0024635,-0.2317231,1.7493087 ,-0.2926927,-0.2352047,-0.1627607,0.4199954,0.0514257,-0.0219962,0.575 1439,1.2492364,1.7573413,0.282658,0.2309484,0.147753,0.4150866,0.04741 6,0.0246044,0.5716595,1.2468854,-1.552312,0.0064894,0.0035958,0.007476 4,-0.2838238,-0.0046229,0.0023137,-0.1549367,-0.7944333,-1.0267705,-0. 2542821,-0.237341,-0.0413479,-0.3758684,-0.0296902,-0.2824961,-0.23826 18,-0.6820545,-1.0180817,0.2595698,0.2402022,0.0482848,-0.37944,-0.032 8635,0.2825978,-0.2440506,-0.6870281,-0.0592262,0.0459029,0.2049521,0. 1689764,-0.1332444,0.0569657,-0.0097916,-0.2516029,-0.2725372,0.083195 3,0.0383354,-0.0009918,0.0498252,0.1548452,0.0057355,0.02208,-0.023586 4,0.0609039,-0.0638433,-0.0489633,-0.2061809,-0.1693388,-0.1302128,0.0 610884,0.0048092,-0.250981,-0.2705062,0.0819291,-0.0377506,0.0008744,- 0.0489571,0.1558651,0.006169,-0.0225596,-0.0230054,0.0610595|Polar=165 .781286,-0.494912,80.7977168,-0.4443212,0.2399791,70.3656596|PolarDeri v=-18.9821282,0.4637846,-11.1763214,1.3258577,-9.9143893,-1.3443427,-3 .4601142,0.0823641,-10.647684,-0.3080666,-2.6068733,0.8891798,10.55768 04,-0.8724484,5.7643952,-4.4762241,4.6296038,0.6677526,1.7478404,-1.63 35357,1.0972651,1.4456973,-1.175553,1.3486667,-1.8569631,1.4084195,-2. 7299831,-0.2085173,1.4219658,-0.9841363,0.4566228,-1.1215979,1.892986, 2.1217067,-2.8224464,3.6864661,19.0777427,0.5122289,11.0833354,1.33585 37,9.9055316,1.3371083,-3.6904963,-0.2074389,-10.7598082,0.2986668,-2. 7244314,0.8673307,10.4900811,0.8700207,5.6336106,4.4325215,4.4804789,0 .572051,-1.7779028,-1.6203988,-1.0732459,1.4464019,1.1641125,-1.352719 ,-1.8669146,-1.3877409,-2.6834557,0.2158429,1.417682,-0.9716368,0.4599 372,1.1266382,1.8757297,-2.1389258,-2.8183344,3.7387428,36.5550167,-5. 819768,1.0405719,-6.2633203,1.4089374,3.0691139,-7.4385191,4.8179876,1 5.1008588,2.2031965,6.01725,-1.2655892,-13.2163572,3.4896481,-5.078210 1,7.2216055,-3.7973867,-0.0033692,-0.5113282,0.0924293,0.4631784,-0.84 93883,0.2358495,-0.857366,2.1175811,-0.4997277,-2.0758622,-0.6793716,- 1.6529175,0.2254937,-0.7987764,-0.0137465,-0.9503526,0.2945697,-0.8104 129,-5.5201622,-37.020287,-5.5070123,-0.7778636,-6.0605047,-1.2499036, -2.9707065,-7.1317413,-4.408313,15.1710459,-1.99149,6.0915299,-1.19304 02,-13.092315,-3.3892974,-4.9889831,-7.090266,-3.673795,0.1571087,0.51 49453,0.0826984,-0.4975173,-0.8449988,-0.2533228,0.8248615,2.1333455,0 .4309111,-2.0755448,0.6511352,-1.661582,0.2037628,-0.8093405,0.0033658 ,-0.9438223,-0.3406749,-0.804132,-5.5240364,44.9312739,3.6094876,0.851 5094,5.1429629,0.52485,1.2024512,-1.799006,3.9059168,-0.0563607,0.3169 579,0.4980268,0.3336455,-0.4541227,0.5329624,0.0891837,3.5160617,0.006 3403,-0.5083465,-37.8297398,-2.3133853,-1.0484319,-3.3855415,-0.102151 5,-1.3189996,1.0586728,-6.9328243,-0.4927176,0.0297946,-0.5991589,-0.0 697476,-0.0486345,-0.059162,0.0471004,-6.9305072,-0.2276952,-0.8258155 ,-44.7568696,4.0682982,-0.9374496,5.5058982,-0.6149669,-1.3017898,-1.3 613679,-3.9283508,0.0464041,-0.3565333,0.5454619,0.3542918,-0.1099873, -0.5650848,0.1088173,-3.5683383,0.059043,-0.4278536,37.7083617,-2.6629 914,1.0993505,-3.6604478,0.1564643,1.3755509,0.7706065,6.9385591,-0.67 1011,-0.0042098,-0.666264,-0.085643,-0.2747295,0.08301,0.0353985,6.953 686,-0.3123669,-0.970431,6.0295773,-1.3872802,1.5233197,-2.8528683,3.0 212661,1.262105,-1.0700698,1.2862402,0.9411939,0.5212556,-0.6129334,-0 .1163068,-3.3414749,2.7586224,-2.6965647,2.4434401,-3.9808315,-4.27059 46,-6.1601877,-1.4035009,-1.504957,-2.8746258,-3.0172452,-1.2474176,-1 .0414385,-1.2555186,0.9915318,-0.488072,-0.5593671,-0.0923169,-3.39949 55,-2.7702451,-2.6110693,-2.4703384,-3.8906786,-4.20504,0.0234779,-0.1 472373,-0.0009114,1.8911616,-0.0012265,0.0081623,0.6555874,0.0033219,0 .1805001,-0.0150096,0.6714048,-1.1672373,1.2969882,-0.0121793,-1.21606 64,0.0183712,0.6108282,6.6088283,11.3723262,2.9701667,3.3981438,4.1316 759,3.5633908,3.4930115,0.9027154,3.9932365,1.777561,0.854156,1.664425 8,0.2128008,2.8285934,1.6194789,1.5227043,5.1977888,2.7075154,5.424216 3,-11.1838501,2.9644112,-3.4318698,4.1013159,-3.5956821,-3.5186811,0.9 217092,-3.9995298,1.9104288,-0.8880276,1.7540728,0.269758,2.7968449,-1 .6360923,1.5933,-5.1777557,2.817581,5.5562139,13.1958058,1.6356329,-22 .5475218,1.7136287,-10.5931384,-0.4945682,11.9146361,-3.0711583,-5.554 2818,-0.6503762,-3.3181052,0.2841589,5.1305119,-2.5344349,1.3759369,0. 8684142,1.8345003,1.3767594,-2.6203963,1.9515707,-1.0131619,-1.6002589 ,1.1913709,-1.4424734,-0.9596837,-1.6693772,3.8096957,0.8172698,-1.100 5884,1.0209663,-1.8724052,1.5218616,-1.2871308,-1.8610193,2.1386328,-3 .4327882,-12.9222111,2.2176458,22.4538018,1.969887,10.5291571,0.475084 7,12.1667319,2.7994817,-5.9442153,0.4731926,-3.4886608,0.2650662,5.298 675,2.481423,1.0913228,-0.9023616,1.7127115,1.3819002,2.6085329,1.9267 556,0.9987756,-1.6183863,-1.1833511,1.4529479,-0.9652714,1.6935408,3.7 617045,-0.7917939,-1.0909378,1.0191997,-1.8982963,-1.5127424,-1.258285 9,1.8882458,2.1408443,-3.4816022|HyperPolar=-1.6501958,-45.3167081,1.0 856884,46.3892215,-71.6467994,1.3633809,70.4748009,1.0252481,63.412307 5,-9.0737359|PG=C01 [X(C10H6N2O3)]|NImag=1||0.75486877,-0.00451472,0.3 6730700,0.05268807,-0.27293004,0.62859447,-0.14601729,0.05853678,-0.11 898242,0.15289683,0.05351683,-0.10982954,0.10540408,-0.06245385,0.0991 9504,-0.12112998,0.10785752,-0.24963173,0.12510248,-0.12171782,0.25905 837,-0.33812204,0.02139413,-0.04499333,-0.01337615,0.00192042,0.006310 51,0.75389364,-0.01827946,-0.10058853,0.03618615,0.01640559,0.00631607 ,0.00002105,-0.00262785,0.36725832,0.04718073,0.03545195,-0.14602643,- 0.03017415,-0.00023318,0.00615993,-0.05703608,-0.27229680,0.62965799,- 0.01336997,-0.01616747,0.03034972,0.00092562,-0.00017261,-0.00023901,- 0.14510932,-0.05710141,0.11925847,0.15204573,-0.00169793,0.00652663,-0 .00057250,0.00009360,-0.00373721,-0.00254455,-0.05209125,-0.10849407,0 .10444973,0.06067777,0.09770947,-0.00613358,0.00024166,0.00593989,0.00 019737,-0.00254514,-0.00030140,0.12143631,0.10693126,-0.25186765,-0.12 554560,-0.12077767,0.26139351,-0.19025286,-0.08716399,0.09786270,0.011 98216,0.01069201,-0.01312067,-0.04232300,-0.02115785,0.02871773,-0.005 53224,0.00128661,-0.00083091,0.69502936,0.00978754,-0.12649976,0.08987 421,-0.00928020,0.00330615,0.01236883,-0.09890982,0.03254244,-0.034417 70,0.00071706,0.00825073,0.00369855,0.11465021,0.17374667,0.07137135,0 .12776285,-0.25993008,0.02080823,0.01703699,-0.01680815,0.03682823,-0. 00529253,0.02006134,-0.00130413,0.00264949,0.00198363,0.00684032,-0.17 973496,0.70368149,0.01824422,-0.00008925,0.01505933,-0.00166744,-0.003 14218,0.00109888,-0.00452471,0.00203515,-0.00218973,0.00007837,-0.0002 6095,-0.00035655,-0.10880552,0.00884171,-0.10771966,0.12671604,-0.0045 2929,-0.00627041,0.03017285,-0.00304331,0.00363592,0.00519299,0.011821 15,-0.00748368,0.00208770,0.00028027,-0.00071040,-0.00040151,0.0108077 6,-0.02974558,0.03916003,-0.01472972,0.05183513,-0.01643447,0.00290640 ,-0.01493162,0.00216533,0.00196185,-0.00001343,0.00279661,-0.00203678, 0.00182704,0.00004755,-0.00017931,-0.00001355,-0.10955424,0.05898968,- 0.33028963,0.12050387,-0.05546701,0.34259397,-0.04149707,0.02199006,-0 .02855215,-0.00553253,-0.00110008,0.00094275,-0.19089864,0.08914146,-0 .09746620,0.01189329,-0.01063451,0.01300134,-0.00381299,0.00119297,-0. 00605449,-0.00183486,-0.00064210,-0.00014932,0.69177760,0.09943923,0.0 3109224,-0.03498295,-0.00051936,0.00826725,0.00369277,-0.00812311,-0.1 2748301,0.09118551,0.00929221,0.00332280,0.01212884,-0.00204965,-0.092 29540,0.02104453,-0.00278680,0.01218662,0.00435721,-0.12255731,0.17672 512,-0.03632908,-0.00505492,0.02066876,0.00140486,0.00264550,0.0019638 9,-0.07051054,0.12781691,-0.25839521,-0.02087107,0.01738623,-0.0167433 1,0.00625305,0.02097192,-0.00938394,0.00427176,-0.00216493,-0.00004378 ,-0.00878048,-0.17857637,0.70368148,-0.00469650,-0.00208798,0.00227451 ,0.00008071,0.00025002,0.00035095,0.01831066,-0.00017756,-0.01500093,- 0.00162184,0.00322348,-0.00102142,-0.00183039,0.00299604,-0.00428052,- 0.00381317,0.00001078,0.00025687,-0.10700265,-0.00736349,0.10600900,0. 12479326,-0.01183549,-0.00731930,0.00217154,-0.00029306,-0.00070983,-0 .00040309,0.00452131,-0.00632204,0.03030830,0.00315352,0.00356147,0.00 517672,0.00078779,0.01214735,-0.00212046,0.00004437,0.00102019,-0.0002 4699,-0.00951292,-0.02957089,0.03797802,0.01333157,0.05152100,-0.00276 102,-0.00198578,0.00183171,-0.00005070,-0.00018122,-0.00001647,0.01616 204,0.00271486,-0.01494033,-0.00212675,0.00195882,0.00001682,0.0002173 9,0.00432950,-0.00000550,-0.00021649,-0.00024381,0.00094760,0.10807436 ,0.05776487,-0.33210073,-0.11903391,-0.05417599,0.34462364,0.00308915, 0.00375641,-0.00325492,-0.00051599,-0.00003312,0.00003774,-0.03978584, 0.00453050,-0.00551892,0.00170767,-0.00018795,0.00036092,-0.00125626,0 .00064288,0.00175550,0.00041396,-0.00029570,-0.00027482,-0.32876396,0. 02675761,0.01782657,-0.02236295,-0.00072470,0.00138613,1.89363252,-0.0 0031946,0.00267795,0.00977038,0.00124134,0.00003870,-0.00022772,0.0325 7403,0.00244337,-0.00204788,-0.00054957,-0.00438925,-0.00354157,-0.002 48528,-0.00051625,-0.00113995,0.00024849,-0.00088395,-0.00026948,0.012 29894,-0.08797745,0.00414315,-0.00389844,0.00243130,0.00049357,-0.1169 8158,0.14993363,-0.00282418,0.00615526,-0.00074291,-0.00104268,-0.0000 4675,0.00019123,-0.03102666,-0.00075392,0.00683866,-0.00092701,-0.0027 2093,-0.00038252,0.00000291,0.00081412,-0.00179254,-0.00017895,-0.0002 6937,0.00069292,0.01449804,0.00745346,-0.11045036,0.03781348,-0.001674 47,0.00460049,-0.05729772,-0.00264532,0.16015085,-0.00129493,-0.000084 51,0.00009064,-0.00031445,-0.00007468,-0.00000111,0.00327369,-0.003121 90,0.00555317,-0.00020140,-0.00012953,-0.00061586,0.00044067,-0.000769 15,-0.00083880,0.00005051,0.00011645,-0.00011585,-0.00793521,0.0015181 7,-0.00077478,-0.00128235,0.00080756,-0.00165496,-1.49783057,0.0912969 8,0.04557609,1.50425490,0.00014069,-0.00040710,-0.00149343,-0.00020131 ,-0.00008906,0.00003942,-0.00259931,0.00026737,0.00064413,0.00008282,0 .00067318,0.00051697,0.00047926,0.00030739,0.00024217,-0.00006794,0.00 013288,0.00004479,0.00347869,0.02641825,0.00025457,0.00057520,0.000457 45,0.00030942,0.09251252,-0.06304222,-0.00444484,-0.09469523,0.0367971 2,0.00049088,-0.00085040,-0.00002281,0.00020888,-0.00000121,-0.0000895 3,0.00188431,0.00121319,-0.00135086,0.00014787,0.00043304,0.00014595,0 .00004502,-0.00032168,0.00029855,0.00000439,0.00007471,-0.00012058,0.0 0304541,-0.00052787,0.02979295,-0.00355948,0.00018360,-0.00095767,0.04 677754,-0.00447939,-0.05803470,-0.04869838,0.00507832,0.03080675,-0.03 986781,-0.00402125,0.00592651,0.00172150,0.00009006,-0.00042341,0.0030 9492,-0.00370048,0.00333088,-0.00052075,0.00003893,-0.00003394,-0.3297 3629,-0.02380010,-0.01571744,-0.02268342,0.00101320,-0.00112436,-0.001 25106,-0.00063582,-0.00177128,0.00041890,0.00027879,0.00027466,0.00114 999,0.00018619,0.00025117,-0.00037120,0.00001863,-0.00003418,1.8974526 6,-0.03209729,0.00287472,-0.00181173,0.00044483,-0.00439573,-0.0035413 9,0.00041066,0.00271334,0.00973348,-0.00123711,0.00005240,-0.00021613, -0.00935513,-0.08750790,0.00444328,0.00419730,0.00237181,0.00047095,0. 00248221,-0.00053275,-0.00114455,-0.00026632,-0.00088440,-0.00027026,- 0.00019082,0.00068482,0.00011194,0.00038825,-0.00007908,-0.00004642,0. 09589936,0.14736324,0.03144948,-0.00109564,0.00649424,0.00087360,-0.00 273313,-0.00038729,0.00286563,0.00615435,-0.00079854,0.00104860,-0.000 05869,0.00018245,-0.01232783,0.00785863,-0.11015531,-0.03759181,-0.001 22630,0.00496689,0.00000064,0.00082461,-0.00177846,0.00017799,-0.00027 437,0.00068894,-0.00025788,0.00011254,0.00026500,0.00010520,-0.0000602 1,0.00004596,0.04069117,-0.00424691,0.15920612,0.00326926,0.00309665,- 0.00558731,-0.00019643,0.00014339,0.00062522,-0.00129844,0.00008679,-0 .00009469,-0.00031318,0.00007716,0.00000343,-0.00801148,-0.00110388,0. 00114041,-0.00124792,-0.00078564,0.00166159,0.00045256,0.00076659,0.00 083965,0.00005070,-0.00011506,0.00011461,-0.00037703,-0.00038490,-0.00 010210,-0.00013228,0.00008610,0.00000528,-1.50063715,-0.07401376,-0.03 182844,1.50717120,0.00257053,0.00020056,0.00068789,-0.00006772,0.00067 213,0.00051007,-0.00014427,-0.00040585,-0.00149214,0.00020449,-0.00009 229,0.00003761,-0.00306089,0.02647536,0.00027511,-0.00055076,0.0004740 8,0.00029440,-0.00047837,0.00030369,0.00023690,0.00006924,0.00013337,0 .00004267,-0.00001550,-0.00007427,-0.00005895,-0.00008456,-0.00000569, 0.00001075,-0.07523155,-0.06103647,-0.00317694,0.07702499,0.03472343,- 0.00191257,0.00120752,-0.00128003,-0.00013950,0.00043313,0.00014134,-0 .00048891,-0.00084487,-0.00001742,-0.00020670,0.00000039,-0.00008773,- 0.00269881,-0.00048187,0.02981673,0.00356629,0.00014801,-0.00100678,-0 .00005012,-0.00032868,0.00029134,-0.00000510,0.00007580,-0.00012169,0. 00003757,-0.00004305,0.00004656,-0.00000411,0.00000996,-0.00002576,-0. 03301942,-0.00320766,-0.05728553,0.03463166,0.00375338,0.03000517,-0.0 0107730,-0.00016388,-0.00011902,-0.00045228,0.00102994,0.00012037,0.00 190383,-0.00142613,0.00041563,0.00055375,-0.00129791,0.00031857,-0.003 20926,0.00137930,0.00048539,0.00021321,-0.00052310,-0.00026514,0.00433 008,0.00300052,-0.00009735,-0.00109630,-0.00024493,0.00037352,-0.00058 194,-0.00484475,-0.00408553,-0.00271539,0.00148090,0.00116127,0.000615 75,0.00077989,0.00041132,-0.00029738,-0.00037300,-0.00046720,1.1315292 4,0.00695377,0.00123661,-0.00200910,0.00018310,0.00009420,0.00007993,- 0.00408019,-0.00020875,-0.00496086,-0.00064356,-0.00116435,0.00019716, 0.00075139,-0.00999608,0.00092129,-0.00005102,0.00117034,0.00080692,-0 .00286408,-0.01875380,-0.01102831,0.00013991,-0.00065379,0.00022409,0. 00187042,-0.00039607,-0.00101375,-0.00054014,-0.00021662,0.00004253,-0 .00036170,0.00006508,0.00040792,0.00004796,0.00000589,-0.00000843,-0.0 6395378,0.25467183,-0.00104247,0.00424468,-0.00031479,-0.00049351,0.00 024777,0.00017625,-0.00532456,-0.00104646,0.00186774,0.00045854,0.0015 6019,-0.00009390,0.00101080,0.00743596,-0.00166019,-0.00036582,-0.0010 8784,-0.00099676,-0.00418474,-0.01814443,-0.00557234,0.00033618,0.0019 1184,0.00098335,0.00053448,0.00080521,0.00085054,0.00139704,-0.0003170 7,-0.00011990,0.00071132,0.00018224,0.00011297,-0.00092329,-0.00018745 ,-0.00024070,-0.32090121,0.00964528,0.62203488,0.00201272,0.00138875,- 0.00047829,0.00057065,0.00128834,-0.00032212,-0.00114874,0.00023395,0. 00010488,-0.00046273,-0.00102064,-0.00011372,0.00436215,-0.00344435,-0 .00012220,-0.00110215,0.00027038,-0.00035072,-0.00324670,-0.00139359,- 0.00046197,0.00022547,0.00052405,0.00026344,0.00060051,-0.00078445,-0. 00041153,-0.00028029,0.00037468,0.00046791,-0.00050686,0.00485227,0.00 408262,-0.00275102,-0.00145434,-0.00113595,-0.12998551,0.00776816,-0.0 2456020,1.13910300,0.00402131,-0.00026614,-0.00499848,0.00062468,-0.00 118712,0.00019564,-0.00694894,0.00132568,-0.00194778,-0.00017567,0.000 10874,0.00008327,0.00247528,-0.01877611,-0.01106404,-0.00013246,-0.000 65690,0.00022999,-0.00082658,-0.00997111,0.00093676,0.00007113,0.00116 391,0.00080324,0.00035915,0.00006809,0.00040818,-0.00004499,0.00000252 ,-0.00001327,-0.00187876,-0.00043082,-0.00104515,0.00056945,-0.0002061 5,0.00005038,-0.00638361,-0.00444777,-0.00879662,0.05397997,0.25327725 ,0.00530294,-0.00111749,0.00182601,-0.00044525,0.00155258,-0.00008686, 0.00109853,0.00422464,-0.00032740,0.00050167,0.00025083,0.00017209,0.0 0387582,-0.01815319,-0.00560572,-0.00029349,0.00191289,0.00098935,-0.0 0090372,0.00744525,-0.00164499,0.00034067,-0.00109579,-0.00100224,-0.0 0071291,0.00019991,0.00012435,0.00092131,-0.00020213,-0.00025389,-0.00 050604,0.00076035,0.00081192,-0.00137616,-0.00028607,-0.00009633,0.026 15634,-0.00915198,0.05543827,0.31671450,0.00559910,0.61596601,0.000686 82,-0.00206166,0.00054331,0.00007360,-0.00053057,-0.00002357,0.0007106 6,0.00205797,-0.00054733,0.00008565,0.00053363,0.00002258,0.00052925,- 0.00551148,0.00041951,0.00005373,0.00091599,0.00060053,0.00061437,0.00 554758,-0.00040103,0.00003790,-0.00091258,-0.00060107,-0.00115450,0.00 080816,0.00059909,0.00093497,-0.00073185,-0.00075297,-0.00116375,-0.00 079937,-0.00058934,0.00095190,0.00072206,0.00074476,-0.12982880,0.0123 7877,-0.05628891,-0.12879050,-0.01149848,0.05567559,0.49459820,0.00135 923,0.00026436,-0.00094804,-0.00068312,0.00071909,0.00006035,-0.001374 77,0.00025473,-0.00093169,0.00069037,0.00070390,0.00005426,-0.00128444 ,0.00094635,0.00218659,-0.00019088,0.00046990,-0.00014179,0.00131194,0 .00085716,0.00217856,0.00019450,0.00047871,-0.00013593,-0.00012409,-0. 00039177,-0.00016551,-0.00002653,0.00023013,0.00014795,0.00013158,-0.0 0038546,-0.00016043,0.00002007,0.00022130,0.00013865,0.00809529,-0.072 05901,0.01460206,-0.00723811,-0.07184111,0.01398158,-0.00279131,0.0639 7433,-0.00203103,0.00015652,0.00155711,0.00023041,-0.00055132,-0.00012 010,0.00204187,0.00011246,0.00154043,-0.00023890,-0.00055238,-0.000117 65,-0.00103057,0.00397886,-0.00043787,0.00016515,-0.00019159,0.0001892 1,0.00106661,0.00391447,-0.00044230,-0.00016547,-0.00018082,0.00019604 ,-0.00039488,-0.00012327,-0.00002484,-0.00012024,-0.00010029,-0.000011 19,0.00040320,-0.00011985,-0.00002267,0.00011018,-0.00010849,-0.000018 98,-0.03936461,0.01615361,-0.19086886,0.03875769,0.01577028,-0.1916383 8,-0.00037601,-0.04874087,0.42694838,0.00146015,-0.00000836,-0.0015653 4,-0.00021232,-0.00061110,0.00025639,-0.00234131,0.00026548,-0.0011586 1,0.00011713,0.00050829,0.00008051,-0.00433453,0.00197911,0.00046435,0 .00048920,-0.00042895,0.00004062,0.00091948,-0.00284690,0.00106082,0.0 0004305,0.00043257,0.00018828,-0.00008568,0.00017297,0.00016910,-0.000 06056,-0.00015428,-0.00020236,-0.00086357,-0.00151598,-0.00073547,0.00 225779,0.00137845,0.00097120,0.02548806,-0.00679886,0.02432132,-0.7731 1772,-0.04770012,-0.31379861,-0.10678691,-0.00700689,-0.01046913,0.886 48392,-0.00039429,-0.00100690,0.00012173,-0.00005886,0.00074942,-0.000 05855,0.00135351,-0.00013402,0.00037961,0.00000940,-0.00006021,0.00000 681,-0.00075862,0.00259824,-0.00041050,-0.00000048,-0.00046853,-0.0001 9513,-0.00002135,0.00190227,-0.00032755,0.00004898,-0.00027926,-0.0001 3816,0.00004257,0.00006435,-0.00002381,-0.00006991,0.00000289,-0.00001 941,0.00081150,-0.00003261,-0.00001663,-0.00081153,-0.00053478,-0.0008 5469,0.00273228,0.00306417,0.00336510,-0.04818844,-0.08860164,-0.01798 505,-0.01241146,0.01889293,-0.00334532,0.06225437,0.04403970,-0.000114 16,0.00052427,-0.00118922,0.00004842,-0.00054260,0.00002183,-0.0013821 5,-0.00069982,-0.00039023,-0.00013680,0.00005702,-0.00001488,-0.001394 63,0.00266645,-0.00032593,0.00008364,-0.00069936,-0.00020131,0.0002098 1,-0.00225342,0.00084985,0.00002789,0.00045966,0.00032367,0.00016829,- 0.00019381,-0.00002304,-0.00034179,0.00002309,0.00002676,-0.00028696,- 0.00066709,-0.00085893,0.00027898,-0.00049944,-0.00021416,-0.00112384, 0.00215654,-0.01038000,-0.31505908,-0.02110841,-0.25178113,0.03207937, 0.00107791,0.03617549,0.33243372,0.02368151,0.24320184,-0.00233861,-0. 00024585,0.00118011,0.00011147,-0.00050969,-0.00008144,0.00148180,-0.0 0001748,0.00154359,-0.00020689,0.00061852,-0.00025514,0.00094273,0.002 84261,-0.00106495,0.00003516,-0.00043258,-0.00018755,-0.00434007,-0.00 187484,-0.00043312,0.00049288,0.00041094,-0.00004932,-0.00084204,0.001 52135,0.00073798,0.00223838,-0.00141707,-0.00100566,-0.00009064,-0.000 17353,-0.00016896,-0.00005273,0.00015525,0.00020275,-0.76534456,0.0550 9813,0.31799969,0.02532601,0.00654816,-0.02459792,-0.10675856,0.008469 86,0.01175837,-0.01349760,-0.00184481,0.00325153,0.87802383,-0.0013222 1,-0.00011219,0.00037764,-0.00001128,-0.00005426,0.00000797,0.00035921 ,-0.00101018,0.00009582,0.00007011,0.00074401,-0.00005619,0.00003140,0 .00186744,-0.00031461,-0.00005445,-0.00027347,-0.00013541,0.00084071,0 .00260229,-0.00041840,-0.00001269,-0.00047498,-0.00019497,-0.00080219, -0.00004072,-0.00001809,0.00077100,-0.00052852,-0.00085233,-0.00004134 ,0.00006650,-0.00002166,0.00007065,0.00000045,-0.00002239,0.05560629,- 0.08984446,-0.02198715,-0.00295189,0.00302190,0.00366977,0.01383269,0. 01866115,-0.00359484,0.00199521,-0.00004350,-0.00054642,-0.07142105,0. 04563037,0.00139402,-0.00071524,-0.00041453,0.00013652,0.00005998,-0.0 0001558,0.00009553,0.00052604,-0.00120606,-0.00005297,-0.00054804,0.00 002470,-0.00023862,-0.00228206,0.00086239,-0.00001967,0.00046426,0.000 32571,0.00146484,0.00266877,-0.00033811,-0.00009830,-0.00070409,-0.000 20055,0.00027708,-0.00068716,-0.00087220,-0.00030722,-0.00048375,-0.00 020326,-0.00017063,-0.00018938,-0.00001943,0.00034283,0.00001744,0.000 02161,0.31925774,-0.02513508,-0.25758537,0.00082133,0.00208564,-0.0101 5908,-0.03075576,0.00137272,0.03635692,-0.00311317,-0.00049247,0.00225 953,-0.33771434,0.02804978,0.24938352,-0.07582164,-0.02524920,0.032964 29,-0.00060994,-0.00299079,-0.00117653,0.07113235,-0.03368076,0.035173 78,0.00048142,-0.00271621,-0.00177744,-0.00619517,0.09669305,-0.016871 61,0.00217157,-0.01221672,-0.00528466,-0.00682680,0.10163086,-0.015011 91,-0.00308772,-0.01281600,-0.00621431,-0.00992629,-0.00936896,-0.0030 1506,0.00251452,0.00022527,0.00051469,0.00292343,-0.00066687,-0.001312 24,-0.00119213,-0.00009452,0.00044317,-0.10390422,0.01925681,0.0339913 7,-0.02896233,0.01653150,-0.02906164,-0.01576450,-0.00252268,-0.036867 42,0.00357066,-0.00233906,0.00221442,-0.01827503,-0.00056673,0.0499511 0,0.72833356,-0.05556815,-0.02342680,0.02294873,-0.00071270,-0.0014962 4,-0.00091995,0.06665327,-0.04262314,0.03076574,0.00036519,-0.00236255 ,-0.00100661,0.00606711,0.05500017,-0.00948624,0.00234774,-0.00716263, -0.00344384,0.02011667,0.08339079,-0.01686859,-0.00574350,-0.02191712, -0.00928102,-0.01119698,0.00134202,-0.00000975,0.00500620,-0.00121530, -0.00037481,0.00180299,-0.00184166,-0.00138555,-0.00050858,-0.00010756 ,0.00033157,0.00323235,-0.07622836,0.01271580,0.00121426,0.00697568,-0 .00169905,0.00144230,0.01771281,0.01007215,0.00281329,0.00206482,0.001 63586,0.00613414,0.01936751,-0.00536307,-0.17741120,0.17621873,-0.0113 9235,-0.00245820,0.00598066,0.00008731,-0.00029731,-0.00016575,0.01344 328,-0.00173528,0.00401141,-0.00001341,-0.00086041,-0.00030396,0.00202 835,0.00813213,-0.00385671,0.00115977,-0.00184509,-0.00000264,0.005628 81,0.02370312,-0.01883971,-0.00332342,-0.01531561,-0.00631994,-0.00169 847,0.00006519,-0.00130608,-0.00010641,0.00005366,-0.00001823,0.000542 07,-0.00028981,-0.00026378,-0.00011901,-0.00018985,0.00014653,0.004526 81,0.00598631,-0.18515703,-0.04221063,0.00224262,-0.01458097,-0.019552 70,0.00795710,-0.05359181,-0.00403929,-0.00071512,-0.00868891,0.021581 53,-0.00114309,-0.01236889,0.11817818,-0.13696511,0.64926579,0.0025483 2,0.00027788,-0.00074480,-0.00001558,0.00011401,0.00003941,-0.00223683 ,0.00096978,-0.00082111,0.00002344,0.00010869,0.00013042,-0.00082039,- 0.00302110,0.00019033,-0.00009529,0.00047445,0.00011745,0.00101225,-0. 00486096,0.00112633,0.00011530,0.00053441,0.00054192,0.00001260,-0.001 02674,0.00017999,-0.00002553,0.00023719,-0.00010995,-0.00002742,0.0003 0529,0.00017710,-0.00007751,-0.00006732,-0.00003518,0.00958974,-0.0076 1543,0.00782818,-0.00715645,0.00165785,0.00373466,0.00312246,0.0008931 2,0.00502311,-0.00033900,-0.00052219,-0.00248506,-0.00018955,0.0007864 6,-0.00145456,-0.17758972,0.08001916,-0.13714095,0.18173746,0.01066462 ,0.00253503,-0.00400905,0.00003560,0.00039936,0.00012439,-0.00984877,0 .00337411,-0.00569129,-0.00016018,0.00049643,0.00028665,-0.00022931,-0 .01142646,0.00264202,-0.00002942,0.00127070,0.00051908,0.00105228,-0.0 2528248,0.00804137,0.00108263,0.00122661,0.00093363,0.00173123,-0.0002 6270,0.00024741,-0.00074071,0.00040638,0.00000699,-0.00021638,0.000110 66,0.00003604,0.00004853,0.00000388,-0.00003604,0.00031740,0.00059592, -0.00334211,-0.00220610,0.00587229,0.00021326,-0.00085696,0.00130610,- 0.00112008,-0.00052273,-0.00115318,-0.00052487,-0.00155219,-0.00048387 ,0.00022087,0.09808627,-0.07999138,0.10605497,-0.08258201,0.09269405,0 .00324401,0.00083937,-0.00149668,0.00005177,0.00009463,0.00004200,-0.0 0305803,0.00076512,-0.00135011,-0.00001285,0.00029816,0.00020125,0.000 71597,-0.00375329,0.00107406,-0.00002643,0.00047295,0.00025932,0.00085 111,-0.00666890,0.00139806,0.00006690,-0.00060496,0.00123544,0.0005299 9,0.00032668,0.00028467,0.00004269,-0.00001512,-0.00008295,-0.00029710 ,-0.00022828,-0.00014401,0.00023763,0.00009024,0.00002319,-0.02320064, 0.01219970,-0.01029562,0.00605522,0.00252980,-0.00300762,-0.00266354,- 0.00009665,-0.00579520,-0.00110025,-0.00027121,0.00128985,0.00227597,- 0.00183383,0.00159543,-0.13314863,0.09965708,-0.23589041,0.14965498,-0 .10101940,0.24022745,0.07026989,0.03231402,-0.03542100,0.00052472,0.00 267376,0.00175846,-0.07502832,0.02583225,-0.03193108,-0.00055562,0.002 97852,0.00117019,-0.00820287,-0.10036601,0.01469652,-0.00278173,0.0124 4361,0.00607079,-0.00726637,-0.09579685,0.01679158,0.00232617,0.012081 35,0.00522018,0.00290374,0.00060108,0.00126123,-0.00118423,0.00010590, -0.00042619,-0.00965470,0.00952724,0.00310373,0.00244975,-0.00026982,- 0.00054341,-0.02849003,-0.01606659,0.02918851,-0.10450363,-0.01886879, -0.03456580,-0.01525415,0.00299350,0.03662234,-0.01900363,0.00097500,- 0.04994632,0.00357692,0.00231268,-0.00230962,-0.35258381,0.06839133,0. 02590738,-0.01065212,-0.01541146,0.00020352,0.73029943,-0.06775732,-0. 04225517,0.03183457,-0.00040919,-0.00239022,-0.00102486,0.05643847,-0. 02440801,0.02283604,0.00069374,-0.00154116,-0.00094048,-0.01918541,0.0 8492263,-0.01687397,0.00543247,-0.02215867,-0.00941717,-0.00539639,0.0 5625613,-0.00964945,-0.00249403,-0.00728559,-0.00348784,-0.00186758,-0 .00182062,-0.00138059,0.00052468,-0.00011566,0.00033166,0.01134932,0.0 0107947,-0.00015988,-0.00506096,-0.00115179,-0.00031931,-0.00080791,0. 00719959,-0.00204437,-0.00275939,-0.07593905,0.01312334,-0.00095942,0. 01767807,0.00963664,-0.00575532,0.01942802,-0.00473661,-0.00281940,0.0 0206946,0.00169618,-0.06545011,-0.11617515,0.01010042,0.01473286,0.012 49524,-0.00122303,0.16945393,0.17197003,-0.01409012,-0.00187726,0.0044 7315,-0.00000497,-0.00088576,-0.00032098,0.01212587,-0.00284034,0.0061 7829,-0.00008717,-0.00032580,-0.00017664,-0.00544485,0.02472947,-0.018 94377,0.00310931,-0.01548934,-0.00641371,-0.00190000,0.00906728,-0.003 99528,-0.00120127,-0.00194544,-0.00004261,-0.00057377,-0.00028885,-0.0 0027074,0.00012877,-0.00019206,0.00014926,0.00177697,-0.00004610,-0.00 135217,0.00008329,0.00005546,-0.00001367,0.04238570,0.00186835,-0.0152 6072,-0.00519334,0.00618228,-0.18469409,0.01928254,0.00768558,-0.05410 188,-0.02152366,-0.00090126,-0.01168485,0.00391326,-0.00077224,-0.0087 0266,-0.02366680,0.00976620,-0.12824491,-0.02634582,-0.00200708,0.0104 4366,-0.12065184,-0.13707790,0.65141019,-0.00209329,-0.00089657,0.0007 5940,0.00002315,-0.00010012,-0.00012533,0.00239179,-0.00026802,0.00065 996,-0.00001814,-0.00010832,-0.00003747,0.00103691,0.00448362,-0.00102 634,0.00009025,-0.00052691,-0.00052008,-0.00079070,0.00285590,-0.00014 102,-0.00010113,-0.00045350,-0.00010799,-0.00002709,-0.00030540,-0.000 17766,-0.00007926,0.00006912,0.00003573,-0.00000254,0.00102888,-0.0001 7511,-0.00001848,-0.00023236,0.00010958,-0.00724069,-0.00147309,-0.003 69273,0.00981413,0.00761993,-0.00806050,0.00310216,-0.00091665,-0.0051 2066,-0.00018660,-0.00080661,0.00147471,-0.00029290,0.00050742,0.00249 386,-0.01038822,-0.01446490,0.02651315,0.00106382,0.00133766,-0.000422 29,-0.17718939,-0.07790304,0.13787791,0.18090622,0.00986187,0.00326672 ,-0.00579446,0.00016843,0.00049588,0.00028702,-0.01069789,0.00266583,- 0.00391868,-0.00002936,0.00040173,0.00012555,-0.00129825,-0.02534740,0 .00807291,-0.00106091,0.00124665,0.00095167,0.00012777,-0.01145773,0.0 0264317,0.00005054,0.00127585,0.00052029,0.00021690,0.00011104,0.00003 565,-0.00004746,0.00000369,-0.00003595,-0.00173317,-0.00025516,0.00026 740,0.00074600,0.00040072,-0.00000179,0.00236485,0.00586546,0.00023737 ,-0.00045353,0.00050785,-0.00324274,0.00082599,0.00130632,-0.00106587, 0.00154975,-0.00049219,0.00018955,0.00050953,-0.00116491,-0.00056137,0 .01566604,0.01247533,-0.00248065,-0.00141541,-0.00418669,-0.00155908,- 0.09590466,-0.07785753,0.10529480,0.08055297,0.09073855,0.00307351,0.0 0073696,-0.00138519,0.00001800,0.00029892,0.00020245,-0.00326848,0.000 88077,-0.00147260,-0.00005006,0.00009637,0.00004292,-0.00092892,-0.006 70358,0.00141715,-0.00006379,-0.00060024,0.00124178,-0.00074251,-0.003 76808,0.00108219,0.00003538,0.00047662,0.00026003,0.00029249,-0.000229 18,-0.00014533,-0.00023539,0.00009240,0.00002515,-0.00052320,0.0003233 1,0.00029162,-0.00004377,-0.00001259,-0.00008370,-0.00598812,0.0026178 7,-0.00291781,0.02315215,0.01185657,-0.01044930,0.00258497,-0.00012239 ,-0.00577184,-0.00228042,-0.00179992,0.00160377,0.00111361,-0.00028936 ,0.00125591,-0.00002275,-0.00108953,0.01019532,0.00039356,-0.00157676, -0.00001178,0.13380084,0.09877661,-0.23843586,-0.15031710,-0.09996479, 0.24305513||0.00000207,0.00001811,0.00002993,0.00000448,-0.00000461,-0 .00000452,-0.00000599,-0.00001628,-0.00001226,-0.00001120,0.00000205,- 0.00000233,0.00001527,-0.00001493,-0.00002109,0.00000116,0.00000328,0. 00000146,0.00003266,-0.00006186,0.00006447,0.00003899,0.00000866,-0.00 006959,-0.00006505,0.00002247,0.00000696,-0.00001037,-0.00000188,0.000 00754,-0.00002085,0.00001718,0.00000406,-0.00000410,-0.00000186,0.0000 0020,0.00010293,0.00002178,-0.00003171,0.00022278,0.00002404,0.0000395 9,-0.00011905,-0.00001491,0.00004245,-0.00012338,-0.00001705,-0.000067 08,-0.00004571,-0.00003245,0.00001865,0.00005590,0.00005172,0.00002423 ,-0.00000373,-0.00000689,-0.00001630,-0.00007644,0.00002483,-0.0000147 1,0.00000965,-0.00002141,0.00000004|||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 15:21:29 2013.