Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557210/Gau-25722.inp" -scrdir="/scratch/webmo-13362/557210/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25723. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C9H9N3 N-benzyl triazole in water --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 N 2 B5 3 A4 4 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 H 12 B16 13 A15 14 D14 0 H 11 B17 12 A16 13 D15 0 H 10 B18 9 A17 14 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.52 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.54 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 A1 120. A2 108. A3 108. A4 108. A5 120. A6 120. A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 109.47122 A19 109.47122 D1 -180. D2 0. D3 0. D4 180. D5 180. D6 180. D7 106.0054 D8 -180. D9 0. D10 0. D11 0. D12 -180. D13 180. D14 -180. D15 180. D16 -180. D17 -60. D18 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,9) 1.54 estimate D2E/DX2 ! ! R3 R(1,20) 1.09 estimate D2E/DX2 ! ! R4 R(1,21) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,6) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,7) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(9,10) 1.4245 estimate D2E/DX2 ! ! R13 R(9,14) 1.4245 estimate D2E/DX2 ! ! R14 R(10,11) 1.4245 estimate D2E/DX2 ! ! R15 R(10,19) 1.09 estimate D2E/DX2 ! ! R16 R(11,12) 1.4245 estimate D2E/DX2 ! ! R17 R(11,18) 1.09 estimate D2E/DX2 ! ! R18 R(12,13) 1.4245 estimate D2E/DX2 ! ! R19 R(12,17) 1.09 estimate D2E/DX2 ! ! R20 R(13,14) 1.4245 estimate D2E/DX2 ! ! R21 R(13,16) 1.09 estimate D2E/DX2 ! ! R22 R(14,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,20) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,21) 109.4712 estimate D2E/DX2 ! ! A6 A(20,1,21) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,6) 132.0 estimate D2E/DX2 ! ! A9 A(3,2,6) 108.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 132.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 108.0 estimate D2E/DX2 ! ! A14 A(3,4,7) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,7) 132.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.0 estimate D2E/DX2 ! ! A17 A(2,6,5) 108.0 estimate D2E/DX2 ! ! A18 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A19 A(1,9,14) 120.0 estimate D2E/DX2 ! ! A20 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A21 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A22 A(9,10,19) 120.0 estimate D2E/DX2 ! ! A23 A(11,10,19) 120.0 estimate D2E/DX2 ! ! A24 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A25 A(10,11,18) 120.0 estimate D2E/DX2 ! ! A26 A(12,11,18) 120.0 estimate D2E/DX2 ! ! A27 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A28 A(11,12,17) 120.0 estimate D2E/DX2 ! ! A29 A(13,12,17) 120.0 estimate D2E/DX2 ! ! A30 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A31 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A32 A(14,13,16) 120.0 estimate D2E/DX2 ! ! A33 A(9,14,13) 120.0 estimate D2E/DX2 ! ! A34 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A35 A(13,14,15) 120.0 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(20,1,2,6) 120.0 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(21,1,2,6) -120.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 106.0054 estimate D2E/DX2 ! ! D8 D(2,1,9,14) -73.9946 estimate D2E/DX2 ! ! D9 D(20,1,9,10) -13.9946 estimate D2E/DX2 ! ! D10 D(20,1,9,14) 166.0054 estimate D2E/DX2 ! ! D11 D(21,1,9,10) -133.9946 estimate D2E/DX2 ! ! D12 D(21,1,9,14) 46.0054 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D16 D(6,2,3,8) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,6,5) 180.0 estimate D2E/DX2 ! ! D18 D(3,2,6,5) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D21 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D22 D(8,3,4,7) 0.0 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D24 D(7,4,5,6) 180.0 estimate D2E/DX2 ! ! D25 D(4,5,6,2) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,10,11) 180.0 estimate D2E/DX2 ! ! D27 D(1,9,10,19) 0.0 estimate D2E/DX2 ! ! D28 D(14,9,10,11) 0.0 estimate D2E/DX2 ! ! D29 D(14,9,10,19) -180.0 estimate D2E/DX2 ! ! D30 D(1,9,14,13) -180.0 estimate D2E/DX2 ! ! D31 D(1,9,14,15) 0.0 estimate D2E/DX2 ! ! D32 D(10,9,14,13) 0.0 estimate D2E/DX2 ! ! D33 D(10,9,14,15) -180.0 estimate D2E/DX2 ! ! D34 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D35 D(9,10,11,18) 180.0 estimate D2E/DX2 ! ! D36 D(19,10,11,12) 180.0 estimate D2E/DX2 ! ! D37 D(19,10,11,18) 0.0 estimate D2E/DX2 ! ! D38 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D39 D(10,11,12,17) -180.0 estimate D2E/DX2 ! ! D40 D(18,11,12,13) 180.0 estimate D2E/DX2 ! ! D41 D(18,11,12,17) 0.0 estimate D2E/DX2 ! ! D42 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D43 D(11,12,13,16) 180.0 estimate D2E/DX2 ! ! D44 D(17,12,13,14) 180.0 estimate D2E/DX2 ! ! D45 D(17,12,13,16) 0.0 estimate D2E/DX2 ! ! D46 D(12,13,14,9) 0.0 estimate D2E/DX2 ! ! D47 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D48 D(16,13,14,9) 180.0 estimate D2E/DX2 ! ! D49 D(16,13,14,15) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 116 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.520000 3 6 0 1.233653 0.000000 2.232250 4 6 0 0.937483 -0.000000 3.625621 5 7 0 -0.479213 -0.000000 3.774522 6 7 0 -1.058610 0.000000 2.473177 7 1 0 1.747511 -0.000000 4.354974 8 1 0 2.270305 0.000000 1.895421 9 6 0 -1.451926 0.000000 -0.513333 10 6 0 -2.010057 1.185831 -1.071449 11 6 0 -3.353089 1.185831 -1.546282 12 6 0 -4.137989 -0.000000 -1.463000 13 6 0 -3.579857 -1.185832 -0.904884 14 6 0 -2.236826 -1.185831 -0.430051 15 1 0 -1.809754 -2.093207 -0.002992 16 1 0 -4.180448 -2.093207 -0.841158 17 1 0 -5.165651 -0.000000 -1.826333 18 1 0 -3.780160 2.093207 -1.973342 19 1 0 -1.409467 2.093207 -1.135175 20 1 0 0.513831 0.889981 -0.363333 21 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 C 2.550459 1.424500 0.000000 4 C 3.744864 2.304889 1.424500 0.000000 5 N 3.804821 2.304889 2.304889 1.424500 0.000000 6 N 2.690215 1.424500 2.304889 2.304889 1.424500 7 H 4.692504 3.330296 2.184034 1.090000 2.301136 8 H 2.957517 2.301136 1.090000 2.184034 3.330296 9 C 1.540000 2.498506 3.840646 4.779144 4.396803 10 C 2.567982 3.487425 4.779360 5.670684 5.218536 11 C 3.878194 4.695901 6.059844 6.823767 6.162493 12 C 4.389000 5.101102 6.519924 7.187105 6.388918 13 C 3.878194 4.483485 5.866659 6.506769 5.737337 14 C 2.567982 3.195667 4.531917 5.284970 4.708910 15 H 2.767081 3.158517 4.317424 5.009557 4.519011 16 H 4.750285 5.237626 6.568093 7.108224 6.275759 17 H 5.479000 6.154827 7.577809 8.183645 7.302895 18 H 4.750285 5.556489 6.870724 7.614858 6.950950 19 H 2.767081 3.663068 4.765202 5.705688 5.417750 20 H 1.090000 2.145468 2.836770 4.108930 4.347419 21 H 1.090000 2.145468 2.836770 4.108930 4.347419 6 7 8 9 10 6 N 0.000000 7 H 3.378679 0.000000 8 H 3.378679 2.514500 0.000000 9 C 3.012298 5.825531 4.433633 0.000000 10 C 3.856918 6.706085 5.341350 1.424500 0.000000 11 C 4.777748 7.889685 6.698812 2.467306 1.424500 12 C 4.997606 8.275743 7.235000 2.849000 2.467306 13 C 4.378833 7.579786 6.593353 2.467306 2.849000 14 C 3.350092 6.338580 5.208478 1.424500 2.467306 15 H 3.328234 6.002292 4.963101 2.184034 3.454536 16 H 5.011208 8.156102 7.313179 3.454536 3.939000 17 H 5.945887 9.273638 8.315341 3.939000 3.454536 18 H 5.617818 8.659344 7.480439 3.454536 2.184034 19 H 4.186265 6.670064 5.206414 2.184034 1.090000 20 H 3.363098 4.957464 2.996538 2.163046 2.637986 21 H 3.363098 4.957464 2.996538 2.163046 3.343716 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 H 3.939000 3.454536 2.184034 1.090000 0.000000 16 H 3.454536 2.184034 1.090000 2.184034 2.514500 17 H 2.184034 1.090000 2.184034 3.454536 4.355242 18 H 1.090000 2.184034 3.454536 3.939000 5.029000 19 H 2.184034 3.454536 3.939000 3.454536 4.355242 20 H 4.054623 4.862177 4.621749 3.446674 3.798461 21 H 4.545485 4.862177 4.139938 2.767326 2.641334 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.355242 2.514500 0.000000 19 H 5.029000 4.355242 2.514500 0.000000 20 H 5.582471 5.932027 4.741122 2.396365 0.000000 21 H 4.869530 5.932027 5.470823 3.632386 1.779963 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.407937 1.198732 0.713686 2 7 0 -1.530450 0.329410 0.170875 3 6 0 -2.888031 0.709411 0.375254 4 6 0 -3.717385 -0.276514 -0.232467 5 7 0 -2.872372 -1.265850 -0.812438 6 7 0 -1.520772 -0.891369 -0.563159 7 1 0 -4.802037 -0.176663 -0.191720 8 1 0 -3.338078 1.563673 0.881017 9 6 0 0.949881 0.565658 0.357107 10 6 0 1.756360 1.139739 -0.667208 11 6 0 3.012341 0.554145 -0.997044 12 6 0 3.461843 -0.605530 -0.302564 13 6 0 2.655363 -1.179611 0.721751 14 6 0 1.399382 -0.594018 1.051587 15 1 0 0.782279 -1.033293 1.835373 16 1 0 2.999313 -2.066973 1.253154 17 1 0 4.422895 -1.053616 -0.554948 18 1 0 3.629444 0.993421 -1.780830 19 1 0 1.412410 2.027100 -1.198611 20 1 0 -0.472410 2.193109 0.271920 21 1 0 -0.499556 1.275836 1.797088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4768518 0.4990273 0.4743537 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 617.3389754266 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.74D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9494523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1749 568. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-12 for 1586 1584. Error on total polarization charges = 0.00824 SCF Done: E(RB3LYP) = -512.555602305 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0122 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.43878 -14.40690 -14.37593 -10.25504 -10.24011 Alpha occ. eigenvalues -- -10.22721 -10.21548 -10.20417 -10.20360 -10.20281 Alpha occ. eigenvalues -- -10.20252 -10.20216 -1.03391 -0.88907 -0.84599 Alpha occ. eigenvalues -- -0.78043 -0.77184 -0.74332 -0.70491 -0.61389 Alpha occ. eigenvalues -- -0.60904 -0.59572 -0.57847 -0.52424 -0.50622 Alpha occ. eigenvalues -- -0.48407 -0.46924 -0.45093 -0.43721 -0.43124 Alpha occ. eigenvalues -- -0.42240 -0.40768 -0.39943 -0.36005 -0.34881 Alpha occ. eigenvalues -- -0.34811 -0.32303 -0.29430 -0.28477 -0.25775 Alpha occ. eigenvalues -- -0.25294 -0.25132 Alpha virt. eigenvalues -- -0.03462 -0.01934 -0.01302 0.02858 0.08028 Alpha virt. eigenvalues -- 0.09898 0.11208 0.12067 0.13417 0.13455 Alpha virt. eigenvalues -- 0.15213 0.15626 0.17156 0.17575 0.18001 Alpha virt. eigenvalues -- 0.18545 0.19782 0.23155 0.26763 0.28981 Alpha virt. eigenvalues -- 0.30084 0.31027 0.32724 0.34629 0.38091 Alpha virt. eigenvalues -- 0.45097 0.47990 0.50121 0.51815 0.51841 Alpha virt. eigenvalues -- 0.53506 0.53859 0.54496 0.55375 0.57480 Alpha virt. eigenvalues -- 0.58046 0.58417 0.58937 0.60077 0.60946 Alpha virt. eigenvalues -- 0.61014 0.61327 0.61666 0.64355 0.65628 Alpha virt. eigenvalues -- 0.65901 0.69076 0.71788 0.74905 0.75618 Alpha virt. eigenvalues -- 0.76524 0.79217 0.81039 0.81956 0.82673 Alpha virt. eigenvalues -- 0.83706 0.84233 0.85083 0.86741 0.87290 Alpha virt. eigenvalues -- 0.90156 0.91515 0.92789 0.93302 0.93524 Alpha virt. eigenvalues -- 0.95713 0.96872 1.00814 1.02205 1.03191 Alpha virt. eigenvalues -- 1.05156 1.09645 1.11631 1.13910 1.14755 Alpha virt. eigenvalues -- 1.15530 1.20897 1.25042 1.28736 1.35466 Alpha virt. eigenvalues -- 1.36113 1.37244 1.40770 1.42221 1.43947 Alpha virt. eigenvalues -- 1.45832 1.46517 1.47842 1.48766 1.50268 Alpha virt. eigenvalues -- 1.53638 1.53824 1.60388 1.64500 1.72131 Alpha virt. eigenvalues -- 1.74655 1.77075 1.80248 1.80708 1.83129 Alpha virt. eigenvalues -- 1.85895 1.90499 1.91733 1.93713 1.95085 Alpha virt. eigenvalues -- 1.95577 1.99737 2.00958 2.03032 2.05572 Alpha virt. eigenvalues -- 2.09809 2.12081 2.12527 2.14769 2.15366 Alpha virt. eigenvalues -- 2.16848 2.19437 2.20715 2.25317 2.27042 Alpha virt. eigenvalues -- 2.28005 2.29605 2.31648 2.35042 2.37831 Alpha virt. eigenvalues -- 2.41451 2.47899 2.54741 2.55038 2.59935 Alpha virt. eigenvalues -- 2.63278 2.63884 2.66696 2.67832 2.69398 Alpha virt. eigenvalues -- 2.71362 2.72162 2.77355 2.82326 2.85311 Alpha virt. eigenvalues -- 2.96221 2.98704 3.02113 3.32080 3.50685 Alpha virt. eigenvalues -- 3.85159 3.95886 4.05330 4.09568 4.10605 Alpha virt. eigenvalues -- 4.14148 4.28900 4.32142 4.36213 4.45165 Alpha virt. eigenvalues -- 4.66853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063004 0.219987 -0.032774 0.002440 0.004182 -0.027145 2 N 0.219987 6.796727 0.326790 -0.045793 -0.072617 0.184311 3 C -0.032774 0.326790 4.935410 0.540761 -0.043506 -0.081357 4 C 0.002440 -0.045793 0.540761 4.928632 0.329885 -0.069182 5 N 0.004182 -0.072617 -0.043506 0.329885 6.888313 0.256496 6 N -0.027145 0.184311 -0.081357 -0.069182 0.256496 6.850099 7 H -0.000058 0.003247 -0.041671 0.367433 -0.026846 0.003348 8 H 0.001560 -0.031031 0.355931 -0.036189 0.004317 0.003125 9 C 0.347467 -0.046356 0.003851 -0.000210 0.000067 0.001745 10 C -0.043156 0.000080 -0.000058 -0.000001 -0.000004 0.000101 11 C 0.005316 -0.000073 0.000001 -0.000000 -0.000000 -0.000034 12 C 0.000284 0.000013 -0.000000 0.000000 -0.000000 0.000019 13 C 0.004649 0.000015 0.000002 -0.000000 0.000001 -0.000158 14 C -0.055474 -0.002472 0.000228 -0.000024 -0.000008 0.003092 15 H -0.006299 0.000941 -0.000080 0.000000 -0.000010 0.000727 16 H -0.000137 -0.000000 -0.000000 0.000000 0.000000 -0.000003 17 H 0.000004 0.000000 0.000000 -0.000000 -0.000000 0.000000 18 H -0.000139 0.000000 -0.000000 0.000000 0.000000 -0.000000 19 H -0.007871 0.000106 -0.000015 0.000000 0.000000 0.000023 20 H 0.366856 -0.032026 -0.002533 0.000070 -0.000045 0.000707 21 H 0.368608 -0.035605 -0.002648 0.000087 -0.000044 0.000714 7 8 9 10 11 12 1 C -0.000058 0.001560 0.347467 -0.043156 0.005316 0.000284 2 N 0.003247 -0.031031 -0.046356 0.000080 -0.000073 0.000013 3 C -0.041671 0.355931 0.003851 -0.000058 0.000001 -0.000000 4 C 0.367433 -0.036189 -0.000210 -0.000001 -0.000000 0.000000 5 N -0.026846 0.004317 0.000067 -0.000004 -0.000000 -0.000000 6 N 0.003348 0.003125 0.001745 0.000101 -0.000034 0.000019 7 H 0.501994 0.001003 0.000002 0.000000 0.000000 -0.000000 8 H 0.001003 0.493320 0.000047 -0.000001 -0.000000 0.000000 9 C 0.000002 0.000047 4.725772 0.540220 -0.026317 -0.030215 10 C 0.000000 -0.000001 0.540220 4.959336 0.515951 -0.037404 11 C 0.000000 -0.000000 -0.026317 0.515951 4.900271 0.536145 12 C -0.000000 0.000000 -0.030215 -0.037404 0.536145 4.888064 13 C 0.000000 -0.000000 -0.022896 -0.038156 -0.028900 0.532228 14 C 0.000000 -0.000002 0.525171 -0.041313 -0.038466 -0.036962 15 H -0.000000 -0.000000 -0.043662 0.004553 0.000242 0.004021 16 H -0.000000 0.000000 0.003326 0.000590 0.003920 -0.039553 17 H 0.000000 0.000000 0.000454 0.004117 -0.040033 0.362415 18 H -0.000000 -0.000000 0.003439 -0.037194 0.360652 -0.039620 19 H -0.000000 0.000000 -0.040091 0.358228 -0.039599 0.003986 20 H -0.000001 0.000291 -0.028245 -0.004111 0.000091 0.000001 21 H -0.000000 0.000232 -0.025145 0.002855 -0.000165 0.000014 13 14 15 16 17 18 1 C 0.004649 -0.055474 -0.006299 -0.000137 0.000004 -0.000139 2 N 0.000015 -0.002472 0.000941 -0.000000 0.000000 0.000000 3 C 0.000002 0.000228 -0.000080 -0.000000 0.000000 -0.000000 4 C -0.000000 -0.000024 0.000000 0.000000 -0.000000 0.000000 5 N 0.000001 -0.000008 -0.000010 0.000000 -0.000000 0.000000 6 N -0.000158 0.003092 0.000727 -0.000003 0.000000 -0.000000 7 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 H -0.000000 -0.000002 -0.000000 0.000000 0.000000 -0.000000 9 C -0.022896 0.525171 -0.043662 0.003326 0.000454 0.003439 10 C -0.038156 -0.041313 0.004553 0.000590 0.004117 -0.037194 11 C -0.028900 -0.038466 0.000242 0.003920 -0.040033 0.360652 12 C 0.532228 -0.036962 0.004021 -0.039553 0.362415 -0.039620 13 C 4.898052 0.520074 -0.038916 0.360913 -0.039915 0.003904 14 C 0.520074 4.961804 0.361048 -0.037404 0.004097 0.000581 15 H -0.038916 0.361048 0.562360 -0.004225 -0.000136 0.000012 16 H 0.360913 -0.037404 -0.004225 0.560771 -0.004341 -0.000142 17 H -0.039915 0.004097 -0.000136 -0.004341 0.562587 -0.004397 18 H 0.003904 0.000581 0.000012 -0.000142 -0.004397 0.561090 19 H 0.000223 0.004810 -0.000132 0.000012 -0.000135 -0.004203 20 H -0.000121 0.004377 0.000073 0.000002 -0.000000 -0.000005 21 H -0.000012 -0.005226 0.002391 -0.000002 -0.000000 0.000002 19 20 21 1 C -0.007871 0.366856 0.368608 2 N 0.000106 -0.032026 -0.035605 3 C -0.000015 -0.002533 -0.002648 4 C 0.000000 0.000070 0.000087 5 N 0.000000 -0.000045 -0.000044 6 N 0.000023 0.000707 0.000714 7 H -0.000000 -0.000001 -0.000000 8 H 0.000000 0.000291 0.000232 9 C -0.040091 -0.028245 -0.025145 10 C 0.358228 -0.004111 0.002855 11 C -0.039599 0.000091 -0.000165 12 C 0.003986 0.000001 0.000014 13 C 0.000223 -0.000121 -0.000012 14 C 0.004810 0.004377 -0.005226 15 H -0.000132 0.000073 0.002391 16 H 0.000012 0.000002 -0.000002 17 H -0.000135 -0.000000 -0.000000 18 H -0.004203 -0.000005 0.000002 19 H 0.561582 0.005598 0.000053 20 H 0.005598 0.512208 -0.033990 21 H 0.000053 -0.033990 0.514719 Mulliken charges: 1 1 C -0.211303 2 N -0.266246 3 C 0.041668 4 C -0.017910 5 N -0.340181 6 N -0.126630 7 H 0.191551 8 H 0.207399 9 C 0.111577 10 C -0.184635 11 C -0.149003 12 C -0.143434 13 C -0.150986 14 C -0.167929 15 H 0.157092 16 H 0.156276 17 H 0.155284 18 H 0.156020 19 H 0.157424 20 H 0.210804 21 H 0.213163 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.212664 2 N -0.266246 3 C 0.249067 4 C 0.173640 5 N -0.340181 6 N -0.126630 9 C 0.111577 10 C -0.027211 11 C 0.007017 12 C 0.011850 13 C 0.005290 14 C -0.010836 Electronic spatial extent (au): = 2383.8437 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8602 Y= 5.2752 Z= 3.2341 Tot= 6.2471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2584 YY= -68.0438 ZZ= -68.8746 XY= -12.6594 XZ= -8.7218 YZ= -4.0650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8006 YY= -2.9849 ZZ= -3.8156 XY= -12.6594 XZ= -8.7218 YZ= -4.0650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.8549 YYY= 17.6757 ZZZ= 6.8464 XYY= 10.2566 XXY= 17.8078 XXZ= 4.0655 XZZ= 6.1389 YZZ= 6.2714 YYZ= 8.6093 XYZ= -5.4387 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2164.4525 YYYY= -415.2023 ZZZZ= -279.7116 XXXY= -130.0941 XXXZ= -96.8431 YYYX= -44.1159 YYYZ= -14.9727 ZZZX= -17.6173 ZZZY= -8.0325 XXYY= -500.7869 XXZZ= -483.2225 YYZZ= -111.4135 XXYZ= -23.1356 YYXZ= -18.3580 ZZXY= -10.1082 N-N= 6.173389754266D+02 E-N=-2.423392997913D+03 KE= 5.063783623843D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.042278217 0.000600188 0.010917118 2 7 0.053612526 -0.000225226 0.057052605 3 6 -0.038571117 -0.000126771 0.031096737 4 6 -0.040347878 0.000055273 -0.061617344 5 7 0.021651963 -0.000013360 -0.069068842 6 7 0.054653363 0.000367389 0.027425967 7 1 -0.015833497 0.000005938 0.008245459 8 1 -0.011651142 0.000003181 -0.016529331 9 6 -0.005586881 0.001315229 -0.004660707 10 6 -0.014586220 -0.018449981 0.000725204 11 6 0.007937522 -0.018394940 0.008289075 12 6 0.020383348 0.001001751 0.007048561 13 6 0.013257913 0.017746852 -0.000411181 14 6 -0.012680806 0.016835990 -0.010738343 15 1 -0.000838998 0.002261117 -0.001103451 16 1 0.001835014 0.002248042 -0.000126811 17 1 0.002698128 -0.000014777 0.000873142 18 1 0.001376943 -0.002310688 0.001081246 19 1 -0.001252542 -0.002206974 0.000231187 20 1 0.002796484 0.001131533 0.005270005 21 1 0.003424092 -0.001829767 0.005999705 ------------------------------------------------------------------- Cartesian Forces: Max 0.069068842 RMS 0.021210750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079154929 RMS 0.015514655 Search for a local minimum. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00674 0.01118 0.01154 Eigenvalues --- 0.01490 0.01506 0.01621 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05085 0.06356 0.09243 0.12847 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22019 Eigenvalues --- 0.22690 0.23483 0.24699 0.25000 0.25000 Eigenvalues --- 0.28519 0.30367 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38186 0.38386 0.38396 0.38584 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 RFO step: Lambda=-6.03830613D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.05204865 RMS(Int)= 0.00102462 Iteration 2 RMS(Cart)= 0.00118387 RMS(Int)= 0.00015577 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00015577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.02339 0.00000 -0.04933 -0.04933 2.82306 R2 2.91018 -0.01223 0.00000 -0.02716 -0.02716 2.88301 R3 2.05980 0.00049 0.00000 0.00091 0.00091 2.06071 R4 2.05980 0.00111 0.00000 0.00208 0.00208 2.06188 R5 2.69191 -0.06466 0.00000 -0.10276 -0.10272 2.58919 R6 2.69191 -0.04893 0.00000 -0.07911 -0.07901 2.61291 R7 2.69191 -0.04718 0.00000 -0.07452 -0.07460 2.61731 R8 2.05980 -0.00597 0.00000 -0.01122 -0.01122 2.04858 R9 2.69191 -0.05100 0.00000 -0.08213 -0.08222 2.60969 R10 2.05980 -0.00625 0.00000 -0.01174 -0.01174 2.04806 R11 2.69191 -0.07915 0.00000 -0.12842 -0.12839 2.56353 R12 2.69191 -0.02321 0.00000 -0.03718 -0.03718 2.65473 R13 2.69191 -0.02193 0.00000 -0.03513 -0.03513 2.65678 R14 2.69191 -0.02449 0.00000 -0.03930 -0.03930 2.65262 R15 2.05980 -0.00254 0.00000 -0.00477 -0.00477 2.05503 R16 2.69191 -0.02528 0.00000 -0.04065 -0.04065 2.65127 R17 2.05980 -0.00289 0.00000 -0.00542 -0.00542 2.05438 R18 2.69191 -0.02403 0.00000 -0.03864 -0.03863 2.65328 R19 2.05980 -0.00283 0.00000 -0.00533 -0.00533 2.05447 R20 2.69191 -0.02587 0.00000 -0.04153 -0.04153 2.65039 R21 2.05980 -0.00289 0.00000 -0.00543 -0.00543 2.05437 R22 2.05980 -0.00264 0.00000 -0.00497 -0.00497 2.05483 A1 1.91063 0.01285 0.00000 0.03587 0.03599 1.94663 A2 1.91063 -0.00803 0.00000 -0.03144 -0.03186 1.87877 A3 1.91063 -0.00828 0.00000 -0.03222 -0.03267 1.87796 A4 1.91063 0.00032 0.00000 0.01081 0.01108 1.92171 A5 1.91063 0.00076 0.00000 0.01288 0.01315 1.92378 A6 1.91063 0.00238 0.00000 0.00409 0.00324 1.91388 A7 2.09440 0.01392 0.00000 0.03371 0.03365 2.12804 A8 2.30383 -0.02828 0.00000 -0.07066 -0.07072 2.23312 A9 1.88496 0.01435 0.00000 0.03695 0.03707 1.92203 A10 1.88496 -0.01772 0.00000 -0.04402 -0.04407 1.84089 A11 2.30383 -0.01104 0.00000 -0.04730 -0.04727 2.25656 A12 2.09440 0.02876 0.00000 0.09132 0.09134 2.18574 A13 1.88496 0.00668 0.00000 0.02068 0.02052 1.90547 A14 2.09440 0.01389 0.00000 0.04965 0.04973 2.14412 A15 2.30383 -0.02056 0.00000 -0.07033 -0.07025 2.23359 A16 1.88496 0.00147 0.00000 0.00126 0.00117 1.88613 A17 1.88496 -0.00478 0.00000 -0.01487 -0.01469 1.87026 A18 2.09440 0.00095 0.00000 0.00228 0.00228 2.09668 A19 2.09440 0.00147 0.00000 0.00357 0.00357 2.09797 A20 2.09440 -0.00243 0.00000 -0.00585 -0.00586 2.08853 A21 2.09440 0.00121 0.00000 0.00335 0.00334 2.09774 A22 2.09440 -0.00080 0.00000 -0.00236 -0.00236 2.09203 A23 2.09440 -0.00041 0.00000 -0.00098 -0.00098 2.09341 A24 2.09440 0.00009 0.00000 0.00002 0.00002 2.09442 A25 2.09440 -0.00030 0.00000 -0.00091 -0.00091 2.09348 A26 2.09440 0.00021 0.00000 0.00089 0.00089 2.09528 A27 2.09440 -0.00022 0.00000 -0.00096 -0.00096 2.09344 A28 2.09440 0.00010 0.00000 0.00045 0.00045 2.09484 A29 2.09440 0.00012 0.00000 0.00052 0.00051 2.09491 A30 2.09440 0.00036 0.00000 0.00075 0.00075 2.09514 A31 2.09440 0.00011 0.00000 0.00063 0.00063 2.09502 A32 2.09440 -0.00047 0.00000 -0.00137 -0.00137 2.09302 A33 2.09440 0.00098 0.00000 0.00271 0.00270 2.09710 A34 2.09440 -0.00068 0.00000 -0.00203 -0.00202 2.09237 A35 2.09440 -0.00030 0.00000 -0.00068 -0.00068 2.09372 D1 3.14159 0.00003 0.00000 -0.00055 -0.00057 3.14102 D2 -0.00000 -0.00008 0.00000 -0.00180 -0.00180 -0.00180 D3 -1.04720 0.00338 0.00000 0.01540 0.01486 -1.03233 D4 2.09440 0.00327 0.00000 0.01415 0.01364 2.10804 D5 1.04720 -0.00370 0.00000 -0.01857 -0.01805 1.02915 D6 -2.09440 -0.00381 0.00000 -0.01981 -0.01927 -2.11366 D7 1.85014 -0.00026 0.00000 -0.00370 -0.00371 1.84644 D8 -1.29145 -0.00055 0.00000 -0.00676 -0.00678 -1.29823 D9 -0.24425 0.00150 0.00000 0.00622 0.00612 -0.23813 D10 2.89734 0.00122 0.00000 0.00316 0.00305 2.90039 D11 -2.33865 -0.00207 0.00000 -0.01330 -0.01318 -2.35182 D12 0.80295 -0.00235 0.00000 -0.01636 -0.01625 0.78670 D13 -3.14159 -0.00007 0.00000 -0.00081 -0.00085 3.14074 D14 0.00000 -0.00005 0.00000 -0.00061 -0.00066 -0.00066 D15 0.00000 0.00001 0.00000 0.00017 0.00018 0.00018 D16 3.14159 0.00003 0.00000 0.00036 0.00037 -3.14122 D17 3.14159 0.00007 0.00000 0.00082 0.00078 -3.14081 D18 -0.00000 -0.00003 0.00000 -0.00032 -0.00032 -0.00032 D19 -0.00000 0.00001 0.00000 0.00005 0.00004 0.00004 D20 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D21 3.14159 -0.00001 0.00000 -0.00012 -0.00015 3.14144 D22 0.00000 -0.00002 0.00000 -0.00017 -0.00019 -0.00019 D23 0.00000 -0.00002 0.00000 -0.00024 -0.00024 -0.00024 D24 3.14159 -0.00002 0.00000 -0.00019 -0.00020 3.14140 D25 0.00000 0.00003 0.00000 0.00034 0.00034 0.00034 D26 3.14159 -0.00021 0.00000 -0.00215 -0.00215 3.13944 D27 0.00000 -0.00015 0.00000 -0.00160 -0.00160 -0.00160 D28 -0.00000 0.00008 0.00000 0.00091 0.00091 0.00091 D29 -3.14159 0.00014 0.00000 0.00146 0.00146 -3.14014 D30 -3.14159 0.00011 0.00000 0.00125 0.00125 -3.14034 D31 0.00000 0.00011 0.00000 0.00126 0.00126 0.00126 D32 0.00000 -0.00017 0.00000 -0.00181 -0.00180 -0.00180 D33 3.14159 -0.00017 0.00000 -0.00180 -0.00180 3.13980 D34 -0.00000 0.00005 0.00000 0.00041 0.00041 0.00041 D35 3.14159 0.00007 0.00000 0.00063 0.00063 -3.14096 D36 3.14159 -0.00001 0.00000 -0.00014 -0.00014 3.14145 D37 -0.00000 0.00001 0.00000 0.00008 0.00008 0.00008 D38 -0.00000 -0.00008 0.00000 -0.00083 -0.00083 -0.00083 D39 -3.14159 0.00003 0.00000 0.00029 0.00029 -3.14131 D40 3.14159 -0.00010 0.00000 -0.00105 -0.00105 3.14054 D41 0.00000 0.00001 0.00000 0.00007 0.00007 0.00007 D42 0.00000 -0.00001 0.00000 -0.00006 -0.00006 -0.00006 D43 3.14159 0.00013 0.00000 0.00131 0.00131 -3.14028 D44 3.14159 -0.00012 0.00000 -0.00118 -0.00118 3.14041 D45 -0.00000 0.00002 0.00000 0.00019 0.00019 0.00019 D46 -0.00000 0.00014 0.00000 0.00138 0.00139 0.00139 D47 3.14159 0.00014 0.00000 0.00138 0.00138 -3.14022 D48 3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14158 D49 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.079155 0.000450 NO RMS Force 0.015515 0.000300 NO Maximum Displacement 0.253203 0.001800 NO RMS Displacement 0.052461 0.001200 NO Predicted change in Energy=-3.132409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015185 -0.002178 0.023415 2 7 0 0.036899 0.000525 1.516402 3 6 0 1.224315 -0.000193 2.200020 4 6 0 0.878597 0.004030 3.541194 5 7 0 -0.497705 0.007177 3.654847 6 7 0 -1.023133 0.005299 2.404177 7 1 0 1.613522 0.004558 4.337735 8 1 0 2.237862 -0.003166 1.815442 9 6 0 -1.452985 -0.001528 -0.486742 10 6 0 -2.005705 1.167211 -1.036357 11 6 0 -3.327627 1.168528 -1.508491 12 6 0 -4.101102 0.000524 -1.431810 13 6 0 -3.551430 -1.169348 -0.883512 14 6 0 -2.230245 -1.170710 -0.412828 15 1 0 -1.805469 -2.077815 0.010374 16 1 0 -4.149045 -2.075557 -0.824491 17 1 0 -5.124896 0.001029 -1.797609 18 1 0 -3.751177 2.075028 -1.933600 19 1 0 -1.406971 2.073035 -1.096372 20 1 0 0.507373 0.888421 -0.327183 21 1 0 0.507674 -0.894871 -0.323314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.493897 0.000000 3 C 2.504790 1.370143 0.000000 4 C 3.629552 2.192773 1.385022 0.000000 5 N 3.663361 2.204268 2.254313 1.380990 0.000000 6 N 2.585351 1.382692 2.256708 2.215714 1.356560 7 H 4.611516 3.231977 2.172862 1.083786 2.218923 8 H 2.878816 2.221188 1.084060 2.196787 3.296490 9 C 1.525625 2.496466 3.792971 4.654092 4.250341 10 C 2.540228 3.471306 4.719110 5.534091 5.062325 11 C 3.832696 4.672713 5.986580 6.674406 6.001438 12 C 4.337328 5.080847 6.445949 7.037627 6.233667 13 C 3.832732 4.472616 5.803691 6.370242 5.595190 14 C 2.542099 3.199009 4.486766 5.165191 4.575489 15 H 2.741087 3.159420 4.276757 4.899488 4.397684 16 H 4.701770 5.226090 6.505981 6.975748 6.142844 17 H 5.424508 6.134068 7.502901 8.033975 7.151238 18 H 4.701311 5.527711 6.793296 7.463056 6.789096 19 H 2.738157 3.634095 4.699803 5.568808 5.260097 20 H 1.090483 2.099645 2.773157 3.985511 4.200398 21 H 1.091102 2.099504 2.771505 3.984975 4.201219 6 7 8 9 10 6 N 0.000000 7 H 3.269647 0.000000 8 H 3.313724 2.598427 0.000000 9 C 2.922710 5.716562 4.349989 0.000000 10 C 3.762015 6.582661 5.245036 1.404823 0.000000 11 C 4.687512 7.742618 6.587569 2.434601 1.403706 12 C 4.918202 8.120628 7.122298 2.811704 2.430686 13 C 4.310566 7.437486 6.493091 2.434071 2.805733 14 C 3.282626 6.222832 5.127604 1.405909 2.430037 15 H 3.268288 5.895068 4.889884 2.163871 3.415543 16 H 4.952331 8.011406 7.215028 3.418246 3.892857 17 H 5.871923 9.113107 8.201485 3.898885 3.415968 18 H 5.526510 8.508612 7.364970 3.418650 2.162371 19 H 4.083713 6.552213 5.106279 2.162771 1.087475 20 H 3.253103 4.875063 2.894886 2.158813 2.626064 21 H 3.254671 4.874141 2.891879 2.160776 3.328316 11 12 13 14 15 11 C 0.000000 12 C 1.402989 0.000000 13 C 2.430299 1.404055 0.000000 14 C 2.806556 2.431095 1.402525 0.000000 15 H 3.893926 3.416039 2.161648 1.087370 0.000000 16 H 3.415651 2.163619 1.087125 2.161020 2.487840 17 H 2.162596 1.087181 2.163597 3.416079 4.313814 18 H 1.087131 2.162824 3.415927 3.893686 4.981056 19 H 2.162612 3.415577 3.893208 3.415683 4.314307 20 H 4.022583 4.821474 4.584518 3.426647 3.776472 21 H 4.513512 4.824035 4.106761 2.753234 2.619415 16 17 18 19 20 16 H 0.000000 17 H 2.492279 0.000000 18 H 4.314600 2.491399 0.000000 19 H 4.980332 4.313689 2.489228 0.000000 20 H 5.542085 5.888300 4.703600 2.379007 0.000000 21 H 4.830137 5.890843 5.436095 3.615515 1.783297 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.431244 1.145592 0.722330 2 7 0 -1.559791 0.328967 0.182670 3 6 0 -2.868929 0.679617 0.383901 4 6 0 -3.615408 -0.297781 -0.253080 5 7 0 -2.761346 -1.219129 -0.826519 6 7 0 -1.487867 -0.835294 -0.559730 7 1 0 -4.699070 -0.292976 -0.268766 8 1 0 -3.277598 1.529184 0.919077 9 6 0 0.921396 0.539940 0.360278 10 6 0 1.716688 1.133997 -0.633772 11 6 0 2.962587 0.579305 -0.966097 12 6 0 3.416682 -0.571965 -0.305225 13 6 0 2.624414 -1.167779 0.689103 14 6 0 1.380077 -0.612743 1.021726 15 1 0 0.768159 -1.074518 1.792890 16 1 0 2.975375 -2.059179 1.202983 17 1 0 4.381696 -1.001754 -0.562114 18 1 0 3.575058 1.042606 -1.735568 19 1 0 1.365687 2.026456 -1.146525 20 1 0 -0.517830 2.147941 0.301674 21 1 0 -0.546032 1.191327 1.806413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5795941 0.5172736 0.4925689 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 629.5111952595 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.96D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999922 -0.012078 0.001359 -0.002992 Ang= -1.43 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9030675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 518. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1725 578. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 518. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-14 for 1558 1556. Error on total polarization charges = 0.00822 SCF Done: E(RB3LYP) = -512.588878582 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0105 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.025156260 0.000433635 0.006631611 2 7 0.019313384 -0.000185193 0.016839013 3 6 -0.012497492 -0.000079252 0.015221002 4 6 -0.011057150 0.000026244 -0.016154549 5 7 0.007386958 -0.000089263 -0.033310660 6 7 0.028489025 0.000407490 0.012615458 7 1 -0.009729773 0.000039633 0.006637124 8 1 -0.007252520 -0.000019488 -0.010519231 9 6 0.003219852 0.000757911 -0.000109791 10 6 -0.004610112 -0.005262952 0.000171698 11 6 0.001857616 -0.004843839 0.002003094 12 6 0.005030189 0.000700784 0.001711478 13 6 0.004002712 0.004289633 0.000256221 14 6 -0.004697979 0.004259011 -0.004141524 15 1 -0.000036224 0.000421467 -0.000207422 16 1 0.000451197 0.000359590 -0.000017942 17 1 0.000525563 -0.000038882 0.000136851 18 1 0.000441770 -0.000395429 0.000177389 19 1 -0.000124241 -0.000381181 0.000091413 20 1 0.002054998 0.000044366 0.000629367 21 1 0.002388486 -0.000444286 0.001339398 ------------------------------------------------------------------- Cartesian Forces: Max 0.033310660 RMS 0.008698611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035746608 RMS 0.006420218 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.33D-02 DEPred=-3.13D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0864D-01 Trust test= 1.06D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00700 0.01121 0.01150 Eigenvalues --- 0.01490 0.01521 0.01639 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04863 0.06275 0.09646 0.13043 Eigenvalues --- 0.14608 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.21843 0.22000 0.22000 Eigenvalues --- 0.23193 0.23425 0.23829 0.24896 0.25001 Eigenvalues --- 0.28480 0.30440 0.34646 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34845 0.35415 0.37985 0.38304 0.38517 Eigenvalues --- 0.41181 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.47163 RFO step: Lambda=-4.38648483D-03 EMin= 2.29990584D-03 Quartic linear search produced a step of 0.54512. Iteration 1 RMS(Cart)= 0.05059119 RMS(Int)= 0.00204390 Iteration 2 RMS(Cart)= 0.00278071 RMS(Int)= 0.00014986 Iteration 3 RMS(Cart)= 0.00000814 RMS(Int)= 0.00014961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82306 -0.00815 -0.02689 0.00238 -0.02451 2.79855 R2 2.88301 -0.00574 -0.01481 -0.00634 -0.02114 2.86187 R3 2.06071 0.00082 0.00050 0.00282 0.00332 2.06403 R4 2.06188 0.00108 0.00114 0.00298 0.00411 2.06600 R5 2.58919 -0.01955 -0.05600 0.01302 -0.04306 2.54613 R6 2.61291 -0.02465 -0.04307 -0.02898 -0.07190 2.54101 R7 2.61731 -0.00943 -0.04067 0.02919 -0.01169 2.60562 R8 2.04858 -0.00305 -0.00612 -0.00389 -0.01001 2.03857 R9 2.60969 -0.02082 -0.04482 -0.00952 -0.05438 2.55532 R10 2.04806 -0.00172 -0.00640 0.00236 -0.00404 2.04402 R11 2.56353 -0.03575 -0.06999 -0.03071 -0.10051 2.46302 R12 2.65473 -0.00568 -0.02027 0.00919 -0.01107 2.64366 R13 2.65678 -0.00480 -0.01915 0.01076 -0.00839 2.64839 R14 2.65262 -0.00607 -0.02142 0.00945 -0.01197 2.64065 R15 2.05503 -0.00039 -0.00260 0.00231 -0.00029 2.05474 R16 2.65127 -0.00655 -0.02216 0.00874 -0.01342 2.63784 R17 2.05438 -0.00057 -0.00296 0.00207 -0.00089 2.05349 R18 2.65328 -0.00573 -0.02106 0.01012 -0.01095 2.64233 R19 2.05447 -0.00054 -0.00290 0.00212 -0.00079 2.05369 R20 2.65039 -0.00696 -0.02264 0.00796 -0.01468 2.63571 R21 2.05437 -0.00055 -0.00296 0.00217 -0.00079 2.05358 R22 2.05483 -0.00045 -0.00271 0.00223 -0.00048 2.05435 A1 1.94663 0.00710 0.01962 0.01957 0.03909 1.98571 A2 1.87877 -0.00335 -0.01737 0.00891 -0.00888 1.86989 A3 1.87796 -0.00338 -0.01781 0.01025 -0.00803 1.86993 A4 1.92171 -0.00038 0.00604 -0.00838 -0.00228 1.91943 A5 1.92378 -0.00020 0.00717 -0.00806 -0.00087 1.92291 A6 1.91388 0.00003 0.00177 -0.02218 -0.02101 1.89286 A7 2.12804 0.01356 0.01834 0.05049 0.06881 2.19685 A8 2.23312 -0.01613 -0.03855 -0.03238 -0.07094 2.16218 A9 1.92203 0.00256 0.02021 -0.01812 0.00210 1.92412 A10 1.84089 -0.00637 -0.02402 0.01086 -0.01348 1.82741 A11 2.25656 -0.00952 -0.02577 -0.04807 -0.07368 2.18288 A12 2.18574 0.01589 0.04979 0.03721 0.08716 2.27290 A13 1.90547 -0.00279 0.01118 -0.03012 -0.01919 1.88629 A14 2.14412 0.01333 0.02711 0.06074 0.08798 2.23210 A15 2.23359 -0.01054 -0.03829 -0.03062 -0.06879 2.16480 A16 1.88613 0.00379 0.00064 0.01763 0.01842 1.90455 A17 1.87026 0.00281 -0.00801 0.01975 0.01215 1.88241 A18 2.09668 0.00042 0.00124 0.00040 0.00157 2.09825 A19 2.09797 0.00122 0.00195 0.00408 0.00595 2.10392 A20 2.08853 -0.00164 -0.00319 -0.00453 -0.00777 2.08077 A21 2.09774 0.00091 0.00182 0.00292 0.00475 2.10249 A22 2.09203 -0.00059 -0.00129 -0.00191 -0.00320 2.08883 A23 2.09341 -0.00033 -0.00053 -0.00101 -0.00155 2.09186 A24 2.09442 0.00005 0.00001 0.00011 0.00013 2.09454 A25 2.09348 -0.00025 -0.00050 -0.00119 -0.00169 2.09180 A26 2.09528 0.00020 0.00048 0.00108 0.00156 2.09684 A27 2.09344 -0.00031 -0.00052 -0.00153 -0.00206 2.09138 A28 2.09484 0.00018 0.00024 0.00103 0.00127 2.09611 A29 2.09491 0.00013 0.00028 0.00050 0.00078 2.09568 A30 2.09514 0.00018 0.00041 0.00025 0.00065 2.09580 A31 2.09502 0.00008 0.00034 0.00038 0.00072 2.09574 A32 2.09302 -0.00026 -0.00075 -0.00063 -0.00138 2.09164 A33 2.09710 0.00080 0.00147 0.00278 0.00427 2.10136 A34 2.09237 -0.00054 -0.00110 -0.00198 -0.00309 2.08928 A35 2.09372 -0.00026 -0.00037 -0.00080 -0.00118 2.09254 D1 3.14102 -0.00006 -0.00031 -0.01675 -0.01712 3.12390 D2 -0.00180 -0.00019 -0.00098 -0.02539 -0.02632 -0.02811 D3 -1.03233 0.00160 0.00810 -0.00943 -0.00173 -1.03406 D4 2.10804 0.00147 0.00744 -0.01807 -0.01093 2.09711 D5 1.02915 -0.00193 -0.00984 -0.02536 -0.03490 0.99425 D6 -2.11366 -0.00206 -0.01050 -0.03399 -0.04410 -2.15777 D7 1.84644 -0.00029 -0.00202 -0.03038 -0.03238 1.81406 D8 -1.29823 -0.00067 -0.00369 -0.04949 -0.05325 -1.35148 D9 -0.23813 -0.00042 0.00334 -0.04859 -0.04532 -0.28345 D10 2.90039 -0.00080 0.00166 -0.06771 -0.06620 2.83420 D11 -2.35182 -0.00008 -0.00718 -0.01021 -0.01722 -2.36905 D12 0.78670 -0.00046 -0.00886 -0.02933 -0.03809 0.74860 D13 3.14074 -0.00010 -0.00046 -0.00514 -0.00595 3.13479 D14 -0.00066 -0.00009 -0.00036 -0.00512 -0.00576 -0.00641 D15 0.00018 0.00002 0.00010 0.00214 0.00224 0.00242 D16 -3.14122 0.00004 0.00020 0.00215 0.00244 -3.13879 D17 -3.14081 0.00008 0.00043 0.00546 0.00542 -3.13539 D18 -0.00032 -0.00003 -0.00018 -0.00230 -0.00247 -0.00280 D19 0.00004 -0.00001 0.00002 -0.00119 -0.00122 -0.00119 D20 3.14159 -0.00000 -0.00000 -0.00048 -0.00041 3.14118 D21 3.14144 -0.00002 -0.00008 -0.00122 -0.00145 3.13999 D22 -0.00019 -0.00002 -0.00010 -0.00051 -0.00064 -0.00083 D23 -0.00024 -0.00001 -0.00013 -0.00020 -0.00024 -0.00048 D24 3.14140 -0.00002 -0.00011 -0.00096 -0.00102 3.14037 D25 0.00034 0.00003 0.00018 0.00151 0.00164 0.00197 D26 3.13944 -0.00029 -0.00117 -0.01437 -0.01548 3.12397 D27 -0.00160 -0.00023 -0.00087 -0.01272 -0.01354 -0.01513 D28 0.00091 0.00008 0.00049 0.00463 0.00509 0.00600 D29 -3.14014 0.00014 0.00079 0.00628 0.00704 -3.13310 D30 -3.14034 0.00024 0.00068 0.01421 0.01489 -3.12545 D31 0.00126 0.00020 0.00069 0.01228 0.01296 0.01422 D32 -0.00180 -0.00014 -0.00098 -0.00481 -0.00576 -0.00757 D33 3.13980 -0.00017 -0.00098 -0.00674 -0.00769 3.13211 D34 0.00041 0.00002 0.00022 -0.00129 -0.00106 -0.00065 D35 -3.14096 0.00006 0.00034 0.00055 0.00089 -3.14008 D36 3.14145 -0.00004 -0.00008 -0.00294 -0.00301 3.13844 D37 0.00008 -0.00001 0.00004 -0.00110 -0.00106 -0.00098 D38 -0.00083 -0.00007 -0.00046 -0.00191 -0.00237 -0.00320 D39 -3.14131 0.00003 0.00016 0.00120 0.00136 -3.13995 D40 3.14054 -0.00011 -0.00057 -0.00375 -0.00432 3.13622 D41 0.00007 -0.00000 0.00004 -0.00063 -0.00059 -0.00053 D42 -0.00006 0.00001 -0.00003 0.00174 0.00170 0.00164 D43 -3.14028 0.00012 0.00071 0.00350 0.00422 -3.13606 D44 3.14041 -0.00009 -0.00065 -0.00138 -0.00202 3.13839 D45 0.00019 0.00001 0.00010 0.00039 0.00049 0.00068 D46 0.00139 0.00009 0.00076 0.00164 0.00240 0.00379 D47 -3.14022 0.00013 0.00075 0.00357 0.00433 -3.13588 D48 -3.14158 -0.00001 0.00001 -0.00012 -0.00011 3.14150 D49 0.00001 0.00002 0.00000 0.00181 0.00182 0.00183 Item Value Threshold Converged? Maximum Force 0.035747 0.000450 NO RMS Force 0.006420 0.000300 NO Maximum Displacement 0.232023 0.001800 NO RMS Displacement 0.051200 0.001200 NO Predicted change in Energy=-9.056060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026303 -0.018593 0.031558 2 7 0 0.096234 0.006337 1.507198 3 6 0 1.249176 -0.013750 2.204109 4 6 0 0.859879 0.032184 3.526051 5 7 0 -0.490994 0.078734 3.564243 6 7 0 -0.953324 0.064705 2.345703 7 1 0 1.490740 0.033347 4.404675 8 1 0 2.235545 -0.056510 1.769396 9 6 0 -1.457908 -0.011010 -0.462368 10 6 0 -2.015189 1.159496 -0.988158 11 6 0 -3.328772 1.166771 -1.464708 12 6 0 -4.094500 0.000556 -1.418909 13 6 0 -3.542240 -1.174074 -0.898919 14 6 0 -2.230312 -1.179833 -0.425458 15 1 0 -1.802219 -2.096111 -0.026715 16 1 0 -4.132998 -2.085588 -0.866058 17 1 0 -5.115743 0.004175 -1.790538 18 1 0 -3.751200 2.081211 -1.872369 19 1 0 -1.419995 2.068587 -1.027739 20 1 0 0.504795 0.856104 -0.350309 21 1 0 0.488894 -0.916739 -0.319387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.480928 0.000000 3 C 2.519295 1.347354 0.000000 4 C 3.605465 2.158609 1.378837 0.000000 5 N 3.564445 2.140446 2.210590 1.352215 0.000000 6 N 2.494308 1.344645 2.208441 2.163790 1.303374 7 H 4.629067 3.215704 2.214285 1.081650 2.153058 8 H 2.852625 2.156235 1.078762 2.232971 3.267075 9 C 1.514436 2.508953 3.799791 4.613187 4.142049 10 C 2.526536 3.466220 4.714144 5.469454 4.920931 11 C 3.814473 4.680758 5.984267 6.613604 5.875980 12 C 4.319080 5.111201 6.456108 6.999964 6.150053 13 C 3.816116 4.518988 5.825186 6.357206 5.549724 14 C 2.532785 3.248842 4.514555 5.160687 4.530665 15 H 2.733743 3.221381 4.315531 4.923266 4.398208 16 H 4.684349 5.281562 6.533470 6.978854 6.129930 17 H 5.405826 6.167639 7.514634 7.998435 7.075842 18 H 4.680703 5.525335 6.783089 7.389419 6.647977 19 H 2.724117 3.602462 4.680325 5.484685 5.090074 20 H 1.092237 2.083113 2.799250 3.978831 4.113346 21 H 1.093278 2.083906 2.785938 3.978125 4.127193 6 7 8 9 10 6 N 0.000000 7 H 3.195904 0.000000 8 H 3.242793 2.739982 0.000000 9 C 2.854050 5.690747 4.315604 0.000000 10 C 3.666163 6.530114 5.210711 1.398964 0.000000 11 C 4.623476 7.678671 6.551142 2.427341 1.397373 12 C 4.903407 8.069083 7.087878 2.804767 2.419137 13 C 4.331816 7.410591 6.461552 2.426465 2.790233 14 C 3.295285 6.216769 5.101286 1.401470 2.415652 15 H 3.319355 5.917380 4.867188 2.157774 3.401280 16 H 5.004947 7.993556 7.184784 3.409244 3.876931 17 H 5.868380 9.056883 8.168124 3.891532 3.404705 18 H 5.448535 8.430478 7.326214 3.409498 2.155255 19 H 3.951384 6.490432 5.069810 2.155413 1.087322 20 H 3.165581 4.925331 2.884702 2.148639 2.617101 21 H 3.185268 4.921699 2.855486 2.151936 3.320909 11 12 13 14 15 11 C 0.000000 12 C 1.395885 0.000000 13 C 2.417694 1.398262 0.000000 14 C 2.791632 2.419806 1.394759 0.000000 15 H 3.878735 3.404228 2.153733 1.087117 0.000000 16 H 3.403381 2.158500 1.086707 2.152843 2.477325 17 H 2.156632 1.086765 2.158511 3.404560 4.301362 18 H 1.086662 2.156990 3.404138 3.878281 4.965379 19 H 2.155839 3.403343 3.877547 3.401705 4.300332 20 H 4.004327 4.798686 4.560821 3.410499 3.760665 21 H 4.497482 4.801862 4.080700 2.733962 2.593409 16 17 18 19 20 16 H 0.000000 17 H 2.487480 0.000000 18 H 4.303562 2.486514 0.000000 19 H 4.964242 4.301420 2.479531 0.000000 20 H 5.516219 5.864341 4.683060 2.373573 0.000000 21 H 4.798639 5.867224 5.420134 3.613557 1.773184 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.440634 1.094267 0.748716 2 7 0 -1.595238 0.337513 0.212655 3 6 0 -2.894476 0.628874 0.418695 4 6 0 -3.585160 -0.339736 -0.278400 5 7 0 -2.682756 -1.157930 -0.865522 6 7 0 -1.480700 -0.749149 -0.571001 7 1 0 -4.656726 -0.458400 -0.365762 8 1 0 -3.258331 1.454440 1.010115 9 6 0 0.903090 0.510254 0.365509 10 6 0 1.675312 1.115428 -0.631757 11 6 0 2.925194 0.593103 -0.974722 12 6 0 3.411819 -0.539801 -0.320337 13 6 0 2.647235 -1.146975 0.680606 14 6 0 1.400742 -0.623056 1.022830 15 1 0 0.811172 -1.094389 1.805182 16 1 0 3.024387 -2.026066 1.196249 17 1 0 4.384350 -0.946351 -0.584839 18 1 0 3.517323 1.071982 -1.749894 19 1 0 1.299967 1.999735 -1.141058 20 1 0 -0.523783 2.116683 0.373573 21 1 0 -0.546230 1.115189 1.836682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6462931 0.5206423 0.5008927 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 635.3259307263 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.73D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999927 -0.011491 -0.000345 -0.003646 Ang= -1.38 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8999472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1719. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1546 996. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1719. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1582 876. Error on total polarization charges = 0.00825 SCF Done: E(RB3LYP) = -512.596664025 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.005590350 0.000507237 0.000414795 2 7 0.003836573 -0.000358166 -0.005650281 3 6 0.009308682 -0.000407470 0.007694214 4 6 0.008610372 -0.000270076 -0.004072401 5 7 -0.004682050 0.000521529 0.010954698 6 7 -0.010566316 0.000320823 -0.007785276 7 1 -0.002833971 0.000094039 0.001093071 8 1 -0.001368485 -0.000134882 -0.004173284 9 6 0.001354293 -0.000173103 0.001638116 10 6 -0.000476475 0.000083970 0.000226971 11 6 0.000042185 0.000085354 -0.000114080 12 6 -0.000197394 0.000086204 -0.000086253 13 6 0.000062082 -0.000214755 0.000126012 14 6 -0.000305203 -0.000018053 -0.000820036 15 1 0.000018533 0.000050989 0.000087089 16 1 0.000133472 0.000079160 -0.000015232 17 1 0.000143007 -0.000029409 0.000044006 18 1 0.000182554 -0.000074224 0.000033604 19 1 -0.000062604 -0.000008181 0.000118585 20 1 0.001161464 -0.000149325 -0.000294576 21 1 0.001229633 0.000008341 0.000580258 ------------------------------------------------------------------- Cartesian Forces: Max 0.010954698 RMS 0.003255117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008691295 RMS 0.001792079 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.79D-03 DEPred=-9.06D-03 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 8.4853D-01 8.4000D-01 Trust test= 8.60D-01 RLast= 2.80D-01 DXMaxT set to 8.40D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00718 0.01122 0.01147 Eigenvalues --- 0.01484 0.01544 0.01660 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04556 0.06162 0.10031 0.13280 Eigenvalues --- 0.13710 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.22000 0.22000 0.22082 Eigenvalues --- 0.23136 0.23413 0.23651 0.24962 0.24995 Eigenvalues --- 0.28466 0.30393 0.34778 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34820 Eigenvalues --- 0.34842 0.37669 0.38264 0.38502 0.38782 Eigenvalues --- 0.41706 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.42874 0.56071 RFO step: Lambda=-1.39489217D-03 EMin= 2.29901484D-03 Quartic linear search produced a step of -0.01286. Iteration 1 RMS(Cart)= 0.07347623 RMS(Int)= 0.00216038 Iteration 2 RMS(Cart)= 0.00298938 RMS(Int)= 0.00002071 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00002053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79855 -0.00174 0.00032 -0.00781 -0.00750 2.79105 R2 2.86187 -0.00126 0.00027 -0.00580 -0.00552 2.85634 R3 2.06403 0.00055 -0.00004 0.00167 0.00162 2.06565 R4 2.06600 0.00039 -0.00005 0.00128 0.00122 2.06722 R5 2.54613 0.00638 0.00055 0.01024 0.01079 2.55692 R6 2.54101 0.00538 0.00092 0.00818 0.00911 2.55012 R7 2.60562 0.00087 0.00015 -0.00092 -0.00077 2.60485 R8 2.03857 0.00043 0.00013 0.00055 0.00068 2.03924 R9 2.55532 0.00855 0.00070 0.01575 0.01645 2.57177 R10 2.04402 -0.00076 0.00005 -0.00260 -0.00255 2.04147 R11 2.46302 0.00869 0.00129 0.01376 0.01506 2.47808 R12 2.64366 0.00009 0.00014 -0.00117 -0.00102 2.64264 R13 2.64839 0.00008 0.00011 -0.00105 -0.00094 2.64746 R14 2.64065 -0.00016 0.00015 -0.00184 -0.00169 2.63896 R15 2.05474 -0.00005 0.00000 -0.00027 -0.00027 2.05447 R16 2.63784 0.00002 0.00017 -0.00151 -0.00134 2.63650 R17 2.05349 -0.00015 0.00001 -0.00059 -0.00058 2.05291 R18 2.64233 0.00008 0.00014 -0.00124 -0.00110 2.64123 R19 2.05369 -0.00015 0.00001 -0.00059 -0.00058 2.05311 R20 2.63571 -0.00018 0.00019 -0.00206 -0.00187 2.63384 R21 2.05358 -0.00014 0.00001 -0.00056 -0.00055 2.05302 R22 2.05435 -0.00000 0.00001 -0.00016 -0.00016 2.05420 A1 1.98571 -0.00036 -0.00050 0.00202 0.00152 1.98723 A2 1.86989 -0.00022 0.00011 -0.00358 -0.00348 1.86641 A3 1.86993 -0.00053 0.00010 -0.00727 -0.00718 1.86276 A4 1.91943 0.00076 0.00003 0.00822 0.00824 1.92767 A5 1.92291 0.00085 0.00001 0.00751 0.00753 1.93044 A6 1.89286 -0.00059 0.00027 -0.00811 -0.00789 1.88497 A7 2.19685 0.00159 -0.00088 0.00967 0.00878 2.20563 A8 2.16218 -0.00468 0.00091 -0.02266 -0.02175 2.14043 A9 1.92412 0.00309 -0.00003 0.01295 0.01291 1.93703 A10 1.82741 -0.00131 0.00017 -0.00932 -0.00916 1.81825 A11 2.18288 -0.00380 0.00095 -0.02744 -0.02649 2.15639 A12 2.27290 0.00511 -0.00112 0.03677 0.03565 2.30855 A13 1.88629 0.00214 0.00025 0.00829 0.00853 1.89482 A14 2.23210 0.00194 -0.00113 0.01885 0.01773 2.24983 A15 2.16480 -0.00408 0.00088 -0.02714 -0.02626 2.13854 A16 1.90455 -0.00106 -0.00024 -0.00247 -0.00270 1.90185 A17 1.88241 -0.00286 -0.00016 -0.00943 -0.00958 1.87283 A18 2.09825 0.00005 -0.00002 0.00023 0.00018 2.09843 A19 2.10392 0.00023 -0.00008 0.00113 0.00103 2.10495 A20 2.08077 -0.00028 0.00010 -0.00163 -0.00155 2.07922 A21 2.10249 0.00016 -0.00006 0.00098 0.00092 2.10341 A22 2.08883 -0.00009 0.00004 -0.00057 -0.00053 2.08829 A23 2.09186 -0.00008 0.00002 -0.00041 -0.00039 2.09147 A24 2.09454 0.00002 -0.00000 0.00006 0.00006 2.09461 A25 2.09180 -0.00014 0.00002 -0.00090 -0.00088 2.09092 A26 2.09684 0.00012 -0.00002 0.00084 0.00082 2.09766 A27 2.09138 -0.00008 0.00003 -0.00045 -0.00043 2.09095 A28 2.09611 0.00007 -0.00002 0.00041 0.00039 2.09651 A29 2.09568 0.00001 -0.00001 0.00004 0.00003 2.09571 A30 2.09580 -0.00002 -0.00001 -0.00004 -0.00005 2.09575 A31 2.09574 0.00007 -0.00001 0.00046 0.00045 2.09620 A32 2.09164 -0.00005 0.00002 -0.00043 -0.00042 2.09122 A33 2.10136 0.00020 -0.00005 0.00108 0.00103 2.10240 A34 2.08928 -0.00016 0.00004 -0.00095 -0.00091 2.08837 A35 2.09254 -0.00004 0.00002 -0.00013 -0.00012 2.09242 D1 3.12390 -0.00022 0.00022 -0.05456 -0.05436 3.06954 D2 -0.02811 -0.00025 0.00034 -0.06047 -0.06011 -0.08822 D3 -1.03406 0.00036 0.00002 -0.04542 -0.04544 -1.07950 D4 2.09711 0.00033 0.00014 -0.05134 -0.05119 2.04592 D5 0.99425 -0.00070 0.00045 -0.06018 -0.05974 0.93451 D6 -2.15777 -0.00073 0.00057 -0.06610 -0.06548 -2.22325 D7 1.81406 -0.00017 0.00042 -0.09048 -0.09005 1.72401 D8 -1.35148 -0.00032 0.00068 -0.10376 -0.10308 -1.45455 D9 -0.28345 -0.00019 0.00058 -0.09317 -0.09258 -0.37604 D10 2.83420 -0.00035 0.00085 -0.10646 -0.10561 2.72859 D11 -2.36905 -0.00047 0.00022 -0.09302 -0.09280 -2.46184 D12 0.74860 -0.00063 0.00049 -0.10630 -0.10582 0.64278 D13 3.13479 -0.00014 0.00008 -0.00982 -0.00978 3.12501 D14 -0.00641 -0.00010 0.00007 -0.00763 -0.00766 -0.01407 D15 0.00242 -0.00007 -0.00003 -0.00440 -0.00442 -0.00200 D16 -3.13879 -0.00004 -0.00003 -0.00221 -0.00230 -3.14108 D17 -3.13539 0.00010 -0.00007 0.01010 0.00997 -3.12542 D18 -0.00280 0.00008 0.00003 0.00501 0.00503 0.00223 D19 -0.00119 0.00005 0.00002 0.00225 0.00223 0.00105 D20 3.14118 0.00002 0.00001 0.00096 0.00096 -3.14104 D21 3.13999 0.00001 0.00002 -0.00011 -0.00018 3.13981 D22 -0.00083 -0.00002 0.00001 -0.00140 -0.00145 -0.00227 D23 -0.00048 0.00000 0.00000 0.00073 0.00075 0.00027 D24 3.14037 0.00003 0.00001 0.00199 0.00195 -3.14087 D25 0.00197 -0.00005 -0.00002 -0.00347 -0.00347 -0.00149 D26 3.12397 -0.00021 0.00020 -0.01373 -0.01352 3.11044 D27 -0.01513 -0.00017 0.00017 -0.01191 -0.01173 -0.02686 D28 0.00600 -0.00006 -0.00007 -0.00066 -0.00073 0.00527 D29 -3.13310 -0.00002 -0.00009 0.00116 0.00107 -3.13203 D30 -3.12545 0.00017 -0.00019 0.01174 0.01154 -3.11391 D31 0.01422 0.00016 -0.00017 0.01145 0.01129 0.02550 D32 -0.00757 0.00002 0.00007 -0.00139 -0.00131 -0.00888 D33 3.13211 0.00001 0.00010 -0.00167 -0.00157 3.13053 D34 -0.00065 0.00005 0.00001 0.00178 0.00180 0.00115 D35 -3.14008 0.00006 -0.00001 0.00255 0.00254 -3.13754 D36 3.13844 0.00001 0.00004 -0.00004 -0.00000 3.13844 D37 -0.00098 0.00002 0.00001 0.00072 0.00074 -0.00024 D38 -0.00320 -0.00001 0.00003 -0.00087 -0.00084 -0.00404 D39 -3.13995 0.00000 -0.00002 0.00043 0.00042 -3.13953 D40 3.13622 -0.00001 0.00006 -0.00164 -0.00158 3.13463 D41 -0.00053 -0.00000 0.00001 -0.00034 -0.00033 -0.00085 D42 0.00164 -0.00003 -0.00002 -0.00117 -0.00119 0.00045 D43 -3.13606 0.00002 -0.00005 0.00194 0.00189 -3.13418 D44 3.13839 -0.00004 0.00003 -0.00247 -0.00244 3.13594 D45 0.00068 0.00001 -0.00001 0.00064 0.00063 0.00132 D46 0.00379 0.00003 -0.00003 0.00231 0.00228 0.00607 D47 -3.13588 0.00003 -0.00006 0.00259 0.00254 -3.13334 D48 3.14150 -0.00002 0.00000 -0.00079 -0.00078 3.14071 D49 0.00183 -0.00002 -0.00002 -0.00050 -0.00053 0.00130 Item Value Threshold Converged? Maximum Force 0.008691 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.317981 0.001800 NO RMS Displacement 0.074360 0.001200 NO Predicted change in Energy=-7.458772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028932 -0.052251 0.032909 2 7 0 0.106927 0.024666 1.501594 3 6 0 1.259682 -0.051977 2.205917 4 6 0 0.863778 0.093075 3.518275 5 7 0 -0.488070 0.247002 3.548547 6 7 0 -0.949497 0.204323 2.321808 7 1 0 1.468679 0.093469 4.413343 8 1 0 2.228032 -0.194002 1.751357 9 6 0 -1.460931 -0.033002 -0.450494 10 6 0 -2.030982 1.156075 -0.916032 11 6 0 -3.341314 1.172913 -1.398631 12 6 0 -4.093095 -0.002238 -1.417757 13 6 0 -3.529046 -1.195301 -0.957366 14 6 0 -2.219600 -1.210402 -0.480171 15 1 0 -1.781406 -2.141544 -0.130022 16 1 0 -4.107690 -2.114595 -0.976472 17 1 0 -5.112039 0.008452 -1.794621 18 1 0 -3.771308 2.102412 -1.760988 19 1 0 -1.446802 2.072904 -0.905195 20 1 0 0.525876 0.792819 -0.382911 21 1 0 0.471302 -0.972797 -0.281792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.476960 0.000000 3 C 2.526359 1.353066 0.000000 4 C 3.600809 2.155111 1.378427 0.000000 5 N 3.558099 2.143239 2.224113 1.360920 0.000000 6 N 2.480389 1.349467 2.227014 2.175288 1.311345 7 H 4.631660 3.215180 2.222063 1.080302 2.144834 8 H 2.840254 2.146924 1.079120 2.250690 3.286577 9 C 1.511512 2.504426 3.802448 4.601227 4.125190 10 C 2.523637 3.419891 4.694084 5.401174 4.810349 11 C 3.810802 4.649746 5.971791 6.559330 5.785575 12 C 4.315594 5.115029 6.464186 6.996005 6.141865 13 C 3.812874 4.555777 5.851963 6.402201 5.624147 14 C 2.530531 3.296288 4.545593 5.214772 4.620908 15 H 2.731823 3.304609 4.367049 5.029970 4.572717 16 H 4.680639 5.336689 6.571962 7.056349 6.257363 17 H 5.401993 6.172755 7.523748 7.996525 7.070180 18 H 4.676112 5.477424 6.759333 7.306988 6.512554 19 H 2.721521 3.521645 4.638878 5.368947 4.908045 20 H 1.093097 2.077724 2.820317 3.977823 4.096629 21 H 1.093926 2.075612 2.767336 3.966186 4.132772 6 7 8 9 10 6 N 0.000000 7 H 3.199122 0.000000 8 H 3.252810 2.783061 0.000000 9 C 2.829054 5.679394 4.299129 0.000000 10 C 3.543874 6.463667 5.203544 1.398423 0.000000 11 C 4.527761 7.621041 6.542820 2.426734 1.396479 12 C 4.889705 8.058797 7.073662 2.804431 2.417794 13 C 4.400682 7.448671 6.440787 2.425894 2.788346 14 C 3.386103 6.264979 5.078801 1.400974 2.413662 15 H 3.493800 6.016685 4.838192 2.156700 3.399175 16 H 5.121544 8.063594 7.160385 3.408081 3.874745 17 H 5.857483 9.047204 8.154237 3.890885 3.403215 18 H 5.313622 8.343601 7.321350 3.408113 2.153657 19 H 3.761975 6.380050 5.069569 2.154482 1.087180 20 H 3.136648 4.937816 2.902801 2.152660 2.636986 21 H 3.191084 4.916908 2.797556 2.155272 3.346009 11 12 13 14 15 11 C 0.000000 12 C 1.395178 0.000000 13 C 2.416278 1.397680 0.000000 14 C 2.789624 2.418411 1.393769 0.000000 15 H 3.876637 3.402763 2.152701 1.087035 0.000000 16 H 3.401949 2.158007 1.086414 2.151457 2.475642 17 H 2.155979 1.086457 2.157749 3.402879 4.299592 18 H 1.086354 2.156596 3.402853 3.875955 4.962955 19 H 2.154678 3.401735 3.875517 3.399700 4.298189 20 H 4.016380 4.799782 4.552473 3.399998 3.741388 21 H 4.515245 4.802720 4.063089 2.708646 2.542380 16 17 18 19 20 16 H 0.000000 17 H 2.487048 0.000000 18 H 4.302530 2.486636 0.000000 19 H 4.961910 4.299652 2.477212 0.000000 20 H 5.502300 5.864660 4.698927 2.408911 0.000000 21 H 4.770058 5.867298 5.444691 3.652950 1.769350 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.444559 1.115647 0.708266 2 7 0 -1.600079 0.342202 0.210306 3 6 0 -2.905127 0.601211 0.456376 4 6 0 -3.580741 -0.378778 -0.238771 5 7 0 -2.669397 -1.174049 -0.862547 6 7 0 -1.463838 -0.736646 -0.588810 7 1 0 -4.645517 -0.543889 -0.316509 8 1 0 -3.244955 1.419668 1.072124 9 6 0 0.894686 0.518476 0.341553 10 6 0 1.612046 1.015982 -0.750908 11 6 0 2.866595 0.493742 -1.072660 12 6 0 3.413262 -0.533387 -0.302801 13 6 0 2.703815 -1.033450 0.792704 14 6 0 1.453762 -0.507633 1.114381 15 1 0 0.908087 -0.893596 1.971654 16 1 0 3.127913 -1.828469 1.399649 17 1 0 4.389999 -0.939685 -0.550379 18 1 0 3.415434 0.891521 -1.921608 19 1 0 1.190119 1.818344 -1.351035 20 1 0 -0.537241 2.125268 0.299685 21 1 0 -0.553086 1.179431 1.794925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6381404 0.5167366 0.5068528 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 635.1558771386 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.70D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999441 0.033063 -0.003037 -0.003824 Ang= 3.83 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9103692. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 525. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1734 582. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 525. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1557 1045. Error on total polarization charges = 0.00820 SCF Done: E(RB3LYP) = -512.597478965 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000601295 0.000016039 -0.000103884 2 7 -0.001158216 -0.001045803 -0.002359869 3 6 0.000198265 0.000450647 0.003789917 4 6 0.001077041 -0.000097834 -0.000889902 5 7 -0.000287622 -0.000121739 0.002806963 6 7 0.001492618 0.000601872 -0.001221672 7 1 -0.000663940 0.000071484 0.000668035 8 1 -0.000656470 -0.000077102 -0.001358263 9 6 0.001054767 -0.000477111 -0.000059289 10 6 -0.000285881 0.000798045 -0.000140931 11 6 0.000120277 0.000755561 0.000157868 12 6 -0.000627391 -0.000410721 -0.000156780 13 6 -0.000765081 -0.000351621 -0.000160169 14 6 0.000756175 -0.000196050 0.000240020 15 1 0.000130290 -0.000139364 0.000063534 16 1 -0.000018311 -0.000061933 -0.000000269 17 1 -0.000049404 -0.000023904 -0.000052548 18 1 -0.000012488 0.000078907 -0.000012505 19 1 0.000072033 0.000046134 -0.000040072 20 1 0.000115921 0.000025741 -0.000898683 21 1 0.000108711 0.000158750 -0.000271500 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789917 RMS 0.000853168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002149221 RMS 0.000541341 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -8.15D-04 DEPred=-7.46D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 1.4127D+00 8.6611D-01 Trust test= 1.09D+00 RLast= 2.89D-01 DXMaxT set to 8.66D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00244 0.00724 0.01130 0.01172 Eigenvalues --- 0.01484 0.01553 0.01666 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01778 0.04512 0.06042 0.10238 0.10939 Eigenvalues --- 0.13308 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.22000 0.22000 0.22116 Eigenvalues --- 0.23321 0.23413 0.23726 0.24979 0.27262 Eigenvalues --- 0.28454 0.31426 0.34769 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34822 Eigenvalues --- 0.34909 0.37646 0.38258 0.38498 0.38706 Eigenvalues --- 0.41571 0.41771 0.41790 0.41790 0.41790 Eigenvalues --- 0.45891 0.53864 RFO step: Lambda=-2.88858818D-04 EMin= 2.08783823D-03 Quartic linear search produced a step of 0.18682. Iteration 1 RMS(Cart)= 0.06063493 RMS(Int)= 0.00218786 Iteration 2 RMS(Cart)= 0.00262373 RMS(Int)= 0.00003261 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00003251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79105 0.00142 -0.00140 0.00449 0.00309 2.79414 R2 2.85634 -0.00030 -0.00103 -0.00187 -0.00290 2.85345 R3 2.06565 0.00042 0.00030 0.00145 0.00176 2.06741 R4 2.06722 -0.00000 0.00023 0.00004 0.00027 2.06749 R5 2.55692 0.00144 0.00202 0.00177 0.00379 2.56072 R6 2.55012 -0.00033 0.00170 -0.00277 -0.00108 2.54904 R7 2.60485 0.00031 -0.00014 -0.00071 -0.00085 2.60400 R8 2.03924 -0.00001 0.00013 -0.00029 -0.00017 2.03907 R9 2.57177 0.00002 0.00307 -0.00186 0.00122 2.57298 R10 2.04147 0.00018 -0.00048 0.00039 -0.00009 2.04139 R11 2.47808 0.00189 0.00281 0.00248 0.00528 2.48337 R12 2.64264 0.00100 -0.00019 0.00208 0.00189 2.64453 R13 2.64746 0.00032 -0.00017 0.00018 0.00001 2.64747 R14 2.63896 0.00037 -0.00032 0.00025 -0.00007 2.63889 R15 2.05447 0.00008 -0.00005 0.00017 0.00012 2.05459 R16 2.63650 0.00099 -0.00025 0.00200 0.00175 2.63826 R17 2.05291 0.00008 -0.00011 0.00015 0.00004 2.05296 R18 2.64123 0.00045 -0.00021 0.00052 0.00031 2.64154 R19 2.05311 0.00006 -0.00011 0.00012 0.00001 2.05311 R20 2.63384 0.00098 -0.00035 0.00193 0.00158 2.63542 R21 2.05302 0.00006 -0.00010 0.00011 0.00001 2.05303 R22 2.05420 0.00019 -0.00003 0.00056 0.00053 2.05473 A1 1.98723 -0.00058 0.00028 -0.00135 -0.00107 1.98616 A2 1.86641 0.00072 -0.00065 0.00770 0.00704 1.87345 A3 1.86276 0.00033 -0.00134 0.00123 -0.00011 1.86265 A4 1.92767 -0.00008 0.00154 -0.00024 0.00129 1.92896 A5 1.93044 -0.00005 0.00141 -0.00293 -0.00153 1.92891 A6 1.88497 -0.00030 -0.00147 -0.00428 -0.00576 1.87921 A7 2.20563 0.00133 0.00164 0.00724 0.00882 2.21445 A8 2.14043 0.00043 -0.00406 0.00036 -0.00375 2.13668 A9 1.93703 -0.00176 0.00241 -0.00789 -0.00561 1.93142 A10 1.81825 0.00122 -0.00171 0.00518 0.00342 1.82167 A11 2.15639 -0.00215 -0.00495 -0.01562 -0.02056 2.13582 A12 2.30855 0.00093 0.00666 0.01046 0.01712 2.32567 A13 1.89482 -0.00008 0.00159 -0.00053 0.00102 1.89584 A14 2.24983 0.00098 0.00331 0.00876 0.01209 2.26191 A15 2.13854 -0.00091 -0.00491 -0.00823 -0.01312 2.12542 A16 1.90185 -0.00090 -0.00050 -0.00404 -0.00463 1.89722 A17 1.87283 0.00152 -0.00179 0.00735 0.00547 1.87829 A18 2.09843 0.00047 0.00003 0.00247 0.00247 2.10090 A19 2.10495 -0.00048 0.00019 -0.00203 -0.00186 2.10309 A20 2.07922 0.00002 -0.00029 0.00000 -0.00030 2.07892 A21 2.10341 -0.00003 0.00017 -0.00016 0.00002 2.10343 A22 2.08829 -0.00000 -0.00010 -0.00007 -0.00018 2.08812 A23 2.09147 0.00004 -0.00007 0.00025 0.00017 2.09164 A24 2.09461 0.00003 0.00001 0.00016 0.00017 2.09478 A25 2.09092 -0.00004 -0.00016 -0.00030 -0.00046 2.09045 A26 2.09766 0.00001 0.00015 0.00013 0.00028 2.09794 A27 2.09095 -0.00001 -0.00008 0.00000 -0.00008 2.09087 A28 2.09651 0.00002 0.00007 0.00013 0.00021 2.09671 A29 2.09571 -0.00002 0.00001 -0.00013 -0.00012 2.09559 A30 2.09575 -0.00005 -0.00001 -0.00024 -0.00025 2.09550 A31 2.09620 0.00004 0.00008 0.00027 0.00035 2.09655 A32 2.09122 0.00001 -0.00008 -0.00002 -0.00010 2.09112 A33 2.10240 0.00005 0.00019 0.00026 0.00046 2.10286 A34 2.08837 -0.00008 -0.00017 -0.00057 -0.00075 2.08762 A35 2.09242 0.00003 -0.00002 0.00031 0.00029 2.09271 D1 3.06954 -0.00018 -0.01016 -0.06644 -0.07658 2.99296 D2 -0.08822 -0.00035 -0.01123 -0.09132 -0.10257 -0.19079 D3 -1.07950 -0.00014 -0.00849 -0.06211 -0.07058 -1.15008 D4 2.04592 -0.00030 -0.00956 -0.08699 -0.09657 1.94935 D5 0.93451 0.00002 -0.01116 -0.06275 -0.07389 0.86062 D6 -2.22325 -0.00015 -0.01223 -0.08764 -0.09988 -2.32313 D7 1.72401 -0.00003 -0.01682 -0.04321 -0.06004 1.66397 D8 -1.45455 0.00011 -0.01926 -0.02917 -0.04843 -1.50298 D9 -0.37604 -0.00050 -0.01730 -0.05206 -0.06935 -0.44539 D10 2.72859 -0.00036 -0.01973 -0.03801 -0.05774 2.67085 D11 -2.46184 -0.00004 -0.01734 -0.04469 -0.06203 -2.52388 D12 0.64278 0.00010 -0.01977 -0.03065 -0.05042 0.59236 D13 3.12501 0.00004 -0.00183 -0.00113 -0.00306 3.12195 D14 -0.01407 -0.00007 -0.00143 -0.01095 -0.01232 -0.02639 D15 -0.00200 0.00018 -0.00083 0.02127 0.02038 0.01838 D16 -3.14108 0.00007 -0.00043 0.01145 0.01113 -3.12996 D17 -3.12542 -0.00012 0.00186 -0.00724 -0.00549 -3.13091 D18 0.00223 -0.00024 0.00094 -0.02859 -0.02759 -0.02536 D19 0.00105 -0.00005 0.00042 -0.00642 -0.00602 -0.00497 D20 -3.14104 -0.00011 0.00018 -0.01056 -0.01042 3.13173 D21 3.13981 0.00007 -0.00003 0.00458 0.00463 -3.13874 D22 -0.00227 0.00001 -0.00027 0.00044 0.00023 -0.00204 D23 0.00027 -0.00009 0.00014 -0.01079 -0.01057 -0.01030 D24 -3.14087 -0.00003 0.00036 -0.00697 -0.00659 3.13573 D25 -0.00149 0.00019 -0.00065 0.02360 0.02295 0.02146 D26 3.11044 0.00017 -0.00253 0.01465 0.01214 3.12258 D27 -0.02686 0.00012 -0.00219 0.01119 0.00901 -0.01784 D28 0.00527 0.00005 -0.00014 0.00086 0.00072 0.00600 D29 -3.13203 -0.00001 0.00020 -0.00260 -0.00240 -3.13443 D30 -3.11391 -0.00014 0.00216 -0.01143 -0.00926 -3.12317 D31 0.02550 -0.00012 0.00211 -0.01047 -0.00834 0.01716 D32 -0.00888 0.00001 -0.00025 0.00251 0.00227 -0.00661 D33 3.13053 0.00003 -0.00029 0.00348 0.00318 3.13371 D34 0.00115 -0.00008 0.00034 -0.00402 -0.00368 -0.00253 D35 -3.13754 -0.00003 0.00047 -0.00129 -0.00082 -3.13836 D36 3.13844 -0.00002 -0.00000 -0.00055 -0.00055 3.13790 D37 -0.00024 0.00003 0.00014 0.00217 0.00231 0.00207 D38 -0.00404 0.00005 -0.00016 0.00379 0.00363 -0.00041 D39 -3.13953 0.00005 0.00008 0.00305 0.00313 -3.13640 D40 3.13463 0.00000 -0.00030 0.00106 0.00076 3.13540 D41 -0.00085 0.00000 -0.00006 0.00032 0.00026 -0.00060 D42 0.00045 0.00000 -0.00022 -0.00043 -0.00066 -0.00021 D43 -3.13418 -0.00002 0.00035 -0.00197 -0.00162 -3.13579 D44 3.13594 0.00000 -0.00046 0.00030 -0.00015 3.13579 D45 0.00132 -0.00002 0.00012 -0.00123 -0.00111 0.00020 D46 0.00607 -0.00003 0.00043 -0.00274 -0.00231 0.00376 D47 -3.13334 -0.00005 0.00047 -0.00370 -0.00322 -3.13656 D48 3.14071 -0.00001 -0.00015 -0.00120 -0.00135 3.13936 D49 0.00130 -0.00003 -0.00010 -0.00217 -0.00226 -0.00096 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.301442 0.001800 NO RMS Displacement 0.061076 0.001200 NO Predicted change in Energy=-1.801442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022017 -0.058220 0.023324 2 7 0 0.112886 0.047527 1.491951 3 6 0 1.247798 -0.101659 2.217169 4 6 0 0.852787 0.115907 3.519266 5 7 0 -0.480936 0.389660 3.529075 6 7 0 -0.925518 0.363840 2.292690 7 1 0 1.434583 0.088337 4.429049 8 1 0 2.195759 -0.345506 1.763057 9 6 0 -1.452451 -0.040716 -0.459988 10 6 0 -2.041823 1.155996 -0.882958 11 6 0 -3.357114 1.171752 -1.351803 12 6 0 -4.094209 -0.012750 -1.404290 13 6 0 -3.511304 -1.212720 -0.986846 14 6 0 -2.197316 -1.225769 -0.519737 15 1 0 -1.744914 -2.161405 -0.200089 16 1 0 -4.078245 -2.138449 -1.030498 17 1 0 -5.116049 -0.003370 -1.773276 18 1 0 -3.801690 2.107095 -1.679983 19 1 0 -1.469325 2.079586 -0.846574 20 1 0 0.541524 0.770021 -0.416370 21 1 0 0.471138 -0.989157 -0.271870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.478596 0.000000 3 C 2.535207 1.355073 0.000000 4 C 3.607937 2.159198 1.377979 0.000000 5 N 3.563915 2.149315 2.225088 1.361563 0.000000 6 N 2.478804 1.348896 2.223892 2.174471 1.314141 7 H 4.642583 3.221039 2.227870 1.080256 2.137747 8 H 2.833326 2.136898 1.079031 2.258483 3.289982 9 C 1.509979 2.503623 3.802923 4.601425 4.128157 10 C 2.524933 3.392885 4.691918 5.370301 4.742328 11 C 3.811388 4.625118 5.963586 6.524216 5.719007 12 C 4.315425 5.107983 6.454449 6.980740 6.128276 13 C 3.811618 4.568086 5.843734 6.412144 5.669594 14 C 2.527847 3.317409 4.541265 5.236102 4.684917 15 H 2.727942 3.345713 4.363716 5.076199 4.691720 16 H 4.678768 5.357874 6.562209 7.077962 6.334167 17 H 5.401846 6.164905 7.512114 7.978235 7.053628 18 H 4.677154 5.443059 6.750090 7.256802 6.411807 19 H 2.724269 3.478701 4.639732 5.320602 4.793649 20 H 1.094026 2.085046 2.862547 4.001747 4.093486 21 H 1.094068 2.077046 2.754300 3.967308 4.153885 6 7 8 9 10 6 N 0.000000 7 H 3.195310 0.000000 8 H 3.244387 2.806265 0.000000 9 C 2.831706 5.679287 4.283020 0.000000 10 C 3.458091 6.437602 5.216609 1.399423 0.000000 11 C 4.455078 7.586330 6.545137 2.427582 1.396443 12 C 4.883655 8.037761 7.050284 2.805597 2.418685 13 C 4.463988 7.448924 6.394106 2.426942 2.789441 14 C 3.471898 6.277583 5.028431 1.400980 2.414314 15 H 3.641733 6.049748 4.762387 2.156479 3.399943 16 H 5.219647 8.071958 7.098008 3.408924 3.875841 17 H 5.850426 9.021531 8.129283 3.892052 3.404065 18 H 5.205136 8.295433 7.337518 3.408872 2.153362 19 H 3.618632 6.342709 5.111173 2.155322 1.087243 20 H 3.107443 4.973966 2.954792 2.152936 2.653369 21 H 3.218418 4.918116 2.744000 2.152933 3.360072 11 12 13 14 15 11 C 0.000000 12 C 1.396105 0.000000 13 C 2.417163 1.397843 0.000000 14 C 2.790264 2.419101 1.394606 0.000000 15 H 3.877573 3.403822 2.153862 1.087316 0.000000 16 H 3.403042 2.158372 1.086417 2.152151 2.476800 17 H 2.156943 1.086460 2.157824 3.403619 4.300765 18 H 1.086378 2.157619 3.403812 3.876619 4.963921 19 H 2.154800 3.402783 3.876678 3.400318 4.298825 20 H 4.029367 4.804033 4.547760 3.390443 3.723954 21 H 4.526731 4.803970 4.052285 2.690366 2.508027 16 17 18 19 20 16 H 0.000000 17 H 2.487432 0.000000 18 H 4.303831 2.488033 0.000000 19 H 4.963074 4.300707 2.476944 0.000000 20 H 5.493506 5.869196 4.716778 2.437940 0.000000 21 H 4.753237 5.868786 5.461375 3.675985 1.766505 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.443123 1.322897 -0.140171 2 7 0 -1.597853 0.404476 -0.043487 3 6 0 -2.903299 0.748820 0.072533 4 6 0 -3.573533 -0.454887 0.099068 5 7 0 -2.663210 -1.461860 -0.006624 6 7 0 -1.463291 -0.936045 -0.109959 7 1 0 -4.631777 -0.651887 0.189968 8 1 0 -3.226806 1.776608 0.130006 9 6 0 0.895600 0.629592 -0.055419 10 6 0 1.581248 0.269954 -1.221151 11 6 0 2.829838 -0.350934 -1.146495 12 6 0 3.405371 -0.614983 0.097752 13 6 0 2.728262 -0.255584 1.266650 14 6 0 1.481763 0.365039 1.189238 15 1 0 0.959474 0.647730 2.100038 16 1 0 3.173639 -0.453677 2.237577 17 1 0 4.378878 -1.093592 0.157859 18 1 0 3.352865 -0.622228 -2.059216 19 1 0 1.137311 0.477325 -2.191725 20 1 0 -0.535417 1.864295 -1.086354 21 1 0 -0.550446 2.049943 0.670304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6153410 0.5161371 0.5102616 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 635.0416192839 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.71D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.942743 0.333511 -0.002352 -0.000695 Ang= 38.97 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 513. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1725 90. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 513. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1727 597. Error on total polarization charges = 0.00833 SCF Done: E(RB3LYP) = -512.597609647 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001288195 0.000480318 -0.000332158 2 7 -0.000926301 0.001945424 0.001098885 3 6 0.000104210 -0.001451188 0.000052791 4 6 0.000163542 -0.000282875 0.000269258 5 7 0.000715481 0.002081821 -0.002415303 6 7 -0.001432121 -0.002684724 0.000523705 7 1 0.000506140 -0.000176953 -0.000098196 8 1 0.000270328 -0.000251555 0.000409327 9 6 -0.000394473 -0.000218879 0.000221940 10 6 -0.000296094 0.000347910 -0.000085894 11 6 0.000433039 0.000305792 -0.000080823 12 6 -0.000169835 -0.000448069 0.000085545 13 6 -0.000567885 0.000036766 -0.000197071 14 6 0.000577974 -0.000068768 0.000351086 15 1 0.000015321 -0.000046885 -0.000061097 16 1 -0.000020282 -0.000041291 -0.000029248 17 1 -0.000051261 0.000020469 0.000007722 18 1 -0.000073177 0.000030368 0.000003853 19 1 0.000055193 -0.000041496 -0.000026693 20 1 -0.000210014 0.000231791 -0.000165553 21 1 0.000012020 0.000232025 0.000467924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684724 RMS 0.000725975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001295115 RMS 0.000406131 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.31D-04 DEPred=-1.80D-04 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.4566D+00 7.9840D-01 Trust test= 7.25D-01 RLast= 2.66D-01 DXMaxT set to 8.66D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00083 0.00260 0.00761 0.01152 0.01476 Eigenvalues --- 0.01546 0.01669 0.01747 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01770 Eigenvalues --- 0.02225 0.04422 0.06225 0.10247 0.12179 Eigenvalues --- 0.13678 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.21997 0.22000 0.22026 Eigenvalues --- 0.23406 0.23694 0.23970 0.25060 0.28383 Eigenvalues --- 0.28875 0.32544 0.34762 0.34807 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34821 0.34836 Eigenvalues --- 0.34907 0.37604 0.38260 0.38503 0.38785 Eigenvalues --- 0.41196 0.41764 0.41790 0.41790 0.42873 Eigenvalues --- 0.46030 0.54138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.04367511D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.13565516 RMS(Int)= 0.01568923 Iteration 2 RMS(Cart)= 0.02822166 RMS(Int)= 0.00053166 Iteration 3 RMS(Cart)= 0.00073307 RMS(Int)= 0.00014482 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00014482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79414 -0.00026 0.00618 -0.00398 0.00220 2.79634 R2 2.85345 0.00040 -0.00580 0.00101 -0.00479 2.84866 R3 2.06741 0.00013 0.00351 0.00005 0.00356 2.07097 R4 2.06749 -0.00032 0.00054 -0.00061 -0.00007 2.06741 R5 2.56072 0.00060 0.00758 0.00287 0.01045 2.57117 R6 2.54904 -0.00043 -0.00216 0.00229 0.00003 2.54907 R7 2.60400 -0.00092 -0.00170 -0.00174 -0.00333 2.60067 R8 2.03907 0.00012 -0.00034 0.00060 0.00026 2.03933 R9 2.57298 0.00037 0.00243 0.00494 0.00744 2.58042 R10 2.04139 0.00019 -0.00018 -0.00014 -0.00031 2.04107 R11 2.48337 -0.00092 0.01057 0.00031 0.01081 2.49417 R12 2.64453 0.00033 0.00378 -0.00031 0.00347 2.64800 R13 2.64747 0.00007 0.00002 -0.00005 -0.00002 2.64745 R14 2.63889 -0.00006 -0.00014 -0.00052 -0.00066 2.63824 R15 2.05459 -0.00001 0.00024 -0.00013 0.00011 2.05470 R16 2.63826 0.00049 0.00350 0.00001 0.00351 2.64176 R17 2.05296 0.00006 0.00009 -0.00003 0.00006 2.05302 R18 2.64154 -0.00006 0.00062 -0.00050 0.00011 2.64165 R19 2.05311 0.00005 0.00001 -0.00004 -0.00003 2.05309 R20 2.63542 0.00055 0.00316 0.00010 0.00326 2.63868 R21 2.05303 0.00005 0.00001 -0.00003 -0.00002 2.05301 R22 2.05473 0.00003 0.00106 -0.00019 0.00088 2.05561 A1 1.98616 -0.00061 -0.00215 -0.00225 -0.00445 1.98171 A2 1.87345 0.00043 0.01408 -0.00032 0.01374 1.88719 A3 1.86265 -0.00022 -0.00022 -0.00586 -0.00610 1.85655 A4 1.92896 0.00010 0.00257 0.00349 0.00602 1.93498 A5 1.92891 0.00027 -0.00305 0.00250 -0.00058 1.92833 A6 1.87921 0.00005 -0.01152 0.00233 -0.00916 1.87006 A7 2.21445 -0.00071 0.01764 -0.00382 0.01392 2.22837 A8 2.13668 -0.00018 -0.00751 -0.00457 -0.01196 2.12471 A9 1.93142 0.00090 -0.01123 0.01001 -0.00191 1.92951 A10 1.82167 -0.00038 0.00684 -0.00473 0.00172 1.82338 A11 2.13582 0.00068 -0.04113 0.00476 -0.03625 2.09958 A12 2.32567 -0.00030 0.03425 0.00018 0.03455 2.36022 A13 1.89584 -0.00054 0.00205 0.00026 0.00202 1.89786 A14 2.26191 -0.00024 0.02418 -0.00239 0.02192 2.28383 A15 2.12542 0.00078 -0.02625 0.00219 -0.02393 2.10149 A16 1.89722 0.00126 -0.00925 0.00613 -0.00377 1.89345 A17 1.87829 -0.00121 0.01093 -0.00858 0.00147 1.87977 A18 2.10090 0.00021 0.00494 -0.00021 0.00465 2.10555 A19 2.10309 -0.00029 -0.00372 0.00002 -0.00379 2.09930 A20 2.07892 0.00008 -0.00060 0.00002 -0.00063 2.07830 A21 2.10343 -0.00005 0.00004 0.00000 0.00005 2.10348 A22 2.08812 -0.00003 -0.00036 -0.00026 -0.00063 2.08749 A23 2.09164 0.00008 0.00034 0.00025 0.00058 2.09221 A24 2.09478 0.00003 0.00035 0.00005 0.00039 2.09517 A25 2.09045 0.00003 -0.00092 0.00017 -0.00076 2.08970 A26 2.09794 -0.00006 0.00055 -0.00020 0.00035 2.09829 A27 2.09087 0.00004 -0.00016 0.00010 -0.00008 2.09079 A28 2.09671 -0.00004 0.00042 -0.00017 0.00025 2.09696 A29 2.09559 -0.00000 -0.00025 0.00007 -0.00017 2.09542 A30 2.09550 -0.00007 -0.00050 -0.00015 -0.00065 2.09484 A31 2.09655 0.00003 0.00071 0.00005 0.00076 2.09731 A32 2.09112 0.00004 -0.00020 0.00009 -0.00011 2.09102 A33 2.10286 -0.00004 0.00092 -0.00002 0.00091 2.10377 A34 2.08762 0.00004 -0.00149 0.00024 -0.00126 2.08636 A35 2.09271 -0.00000 0.00058 -0.00022 0.00035 2.09305 D1 2.99296 -0.00052 -0.15317 -0.09236 -0.24551 2.74745 D2 -0.19079 -0.00014 -0.20515 -0.03883 -0.24401 -0.43480 D3 -1.15008 -0.00048 -0.14116 -0.08962 -0.23072 -1.38081 D4 1.94935 -0.00010 -0.19314 -0.03609 -0.22922 1.72013 D5 0.86062 -0.00032 -0.14779 -0.08994 -0.23772 0.62289 D6 -2.32313 0.00006 -0.19977 -0.03641 -0.23622 -2.55936 D7 1.66397 0.00026 -0.12007 0.00936 -0.11071 1.55326 D8 -1.50298 0.00026 -0.09685 0.00128 -0.09557 -1.59854 D9 -0.44539 0.00005 -0.13871 0.00878 -0.12993 -0.57532 D10 2.67085 0.00005 -0.11548 0.00069 -0.11479 2.55606 D11 -2.52388 -0.00025 -0.12406 0.00206 -0.12200 -2.64588 D12 0.59236 -0.00025 -0.10084 -0.00602 -0.10686 0.48551 D13 3.12195 -0.00052 -0.00613 -0.03048 -0.03675 3.08520 D14 -0.02639 -0.00020 -0.02464 -0.00334 -0.02805 -0.05444 D15 0.01838 -0.00085 0.04077 -0.07851 -0.03785 -0.01947 D16 -3.12996 -0.00053 0.02225 -0.05137 -0.02915 3.12408 D17 -3.13091 0.00100 -0.01099 0.07127 0.05997 -3.07094 D18 -0.02536 0.00130 -0.05518 0.11678 0.06164 0.03629 D19 -0.00497 0.00013 -0.01204 0.01313 0.00102 -0.00396 D20 3.13173 0.00034 -0.02084 0.02924 0.00842 3.14015 D21 -3.13874 -0.00025 0.00927 -0.01837 -0.00920 3.13524 D22 -0.00204 -0.00003 0.00046 -0.00226 -0.00179 -0.00384 D23 -0.01030 0.00065 -0.02115 0.05766 0.03656 0.02626 D24 3.13573 0.00046 -0.01318 0.04307 0.02992 -3.11754 D25 0.02146 -0.00118 0.04590 -0.10519 -0.05926 -0.03781 D26 3.12258 -0.00001 0.02428 -0.00852 0.01582 3.13840 D27 -0.01784 0.00002 0.01803 -0.00554 0.01253 -0.00531 D28 0.00600 -0.00000 0.00145 -0.00055 0.00090 0.00689 D29 -3.13443 0.00003 -0.00481 0.00243 -0.00239 -3.13682 D30 -3.12317 -0.00001 -0.01851 0.00616 -0.01229 -3.13545 D31 0.01716 -0.00004 -0.01669 0.00417 -0.01246 0.00469 D32 -0.00661 -0.00001 0.00454 -0.00183 0.00270 -0.00391 D33 3.13371 -0.00004 0.00636 -0.00382 0.00252 3.13624 D34 -0.00253 0.00003 -0.00736 0.00337 -0.00398 -0.00651 D35 -3.13836 -0.00001 -0.00164 0.00042 -0.00122 -3.13958 D36 3.13790 0.00000 -0.00109 0.00038 -0.00069 3.13721 D37 0.00207 -0.00004 0.00462 -0.00256 0.00207 0.00414 D38 -0.00041 -0.00004 0.00727 -0.00381 0.00346 0.00305 D39 -3.13640 -0.00002 0.00626 -0.00235 0.00391 -3.13249 D40 3.13540 -0.00000 0.00152 -0.00085 0.00068 3.13607 D41 -0.00060 0.00002 0.00052 0.00061 0.00113 0.00054 D42 -0.00021 0.00003 -0.00132 0.00145 0.00013 -0.00008 D43 -3.13579 0.00004 -0.00323 0.00319 -0.00003 -3.13582 D44 3.13579 0.00001 -0.00031 -0.00001 -0.00033 3.13546 D45 0.00020 0.00002 -0.00223 0.00174 -0.00048 -0.00028 D46 0.00376 -0.00000 -0.00461 0.00138 -0.00322 0.00054 D47 -3.13656 0.00003 -0.00644 0.00338 -0.00304 -3.13960 D48 3.13936 -0.00001 -0.00270 -0.00036 -0.00306 3.13630 D49 -0.00096 0.00002 -0.00453 0.00163 -0.00288 -0.00384 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.813102 0.001800 NO RMS Displacement 0.155575 0.001200 NO Predicted change in Energy=-3.379306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006038 -0.043578 0.004313 2 7 0 0.127691 0.106160 1.470392 3 6 0 1.177419 -0.265872 2.251994 4 6 0 0.833257 0.158714 3.515025 5 7 0 -0.387997 0.766685 3.455864 6 7 0 -0.826157 0.705504 2.212360 7 1 0 1.359732 0.079893 4.454815 8 1 0 2.024451 -0.775781 1.819403 9 6 0 -1.435842 -0.041702 -0.473227 10 6 0 -2.076065 1.159543 -0.805873 11 6 0 -3.399126 1.158053 -1.251507 12 6 0 -4.094187 -0.048403 -1.376598 13 6 0 -3.461456 -1.251556 -1.050708 14 6 0 -2.139232 -1.246443 -0.601891 15 1 0 -1.647892 -2.183816 -0.350530 16 1 0 -3.994139 -2.193105 -1.150760 17 1 0 -5.121095 -0.052252 -1.731295 18 1 0 -3.882404 2.096713 -1.507726 19 1 0 -1.536747 2.099128 -0.713500 20 1 0 0.566334 0.759273 -0.474061 21 1 0 0.483057 -0.987157 -0.255191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.479761 0.000000 3 C 2.549913 1.360602 0.000000 4 C 3.615306 2.163587 1.376215 0.000000 5 N 3.565898 2.155070 2.228453 1.365501 0.000000 6 N 2.471678 1.348909 2.226984 2.179352 1.319860 7 H 4.656988 3.228838 2.237232 1.080089 2.127003 8 H 2.820205 2.120690 1.079169 2.273182 3.298047 9 C 1.507444 2.498831 3.782356 4.592944 4.145990 10 C 2.527630 3.338793 4.686952 5.304336 4.600686 11 C 3.812355 4.577517 5.936906 6.452254 5.601733 12 C 4.315078 5.094457 6.403421 6.946263 6.144339 13 C 3.809488 4.591440 5.779150 6.424900 5.816240 14 C 2.522873 3.356015 4.484011 5.268696 4.856428 15 H 2.720702 3.422345 4.293486 5.156168 4.978095 16 H 4.675426 5.398754 6.483670 7.113674 6.556341 17 H 5.401501 6.150256 7.455434 7.938683 7.069618 18 H 4.679030 5.377021 6.731947 7.156908 6.214265 19 H 2.729380 3.392883 4.664126 5.221355 4.525331 20 H 1.095911 2.097585 2.975857 4.042862 4.044146 21 H 1.094028 2.073467 2.699698 3.956032 4.196026 6 7 8 9 10 6 N 0.000000 7 H 3.193447 0.000000 8 H 3.236447 2.849460 0.000000 9 C 2.853491 5.667064 4.215288 0.000000 10 C 3.298204 6.375357 5.239445 1.401260 0.000000 11 C 4.338588 7.508080 6.525749 2.428913 1.396096 12 C 4.912129 7.985428 6.941270 2.807654 2.420263 13 C 4.628444 7.438239 6.209595 2.429062 2.791532 14 C 3.668006 6.290643 4.839467 1.400968 2.415444 15 H 3.948648 6.104221 4.491912 2.156078 3.401282 16 H 5.454229 8.077928 6.859599 3.410640 3.877912 17 H 5.879889 8.960275 8.011852 3.894089 3.405445 18 H 5.011501 8.191425 7.362876 3.410084 2.152614 19 H 3.317797 6.259263 5.230949 2.156634 1.087298 20 H 3.026348 5.038339 3.121294 2.156449 2.693064 21 H 3.266183 4.908290 2.593167 2.150256 3.385363 11 12 13 14 15 11 C 0.000000 12 C 1.397960 0.000000 13 C 2.418765 1.397902 0.000000 14 C 2.791225 2.420190 1.396330 0.000000 15 H 3.879004 3.405460 2.156008 1.087780 0.000000 16 H 3.405063 2.158879 1.086405 2.153626 2.478977 17 H 2.158752 1.086446 2.157760 3.404871 4.302698 18 H 1.086411 2.159530 3.405433 3.877613 4.965388 19 H 2.154886 3.404716 3.878828 3.401219 4.299734 20 H 4.060582 4.815326 4.538618 3.370360 3.685083 21 H 4.545979 4.805203 4.032609 2.657787 2.445818 16 17 18 19 20 16 H 0.000000 17 H 2.488031 0.000000 18 H 4.306095 2.490460 0.000000 19 H 4.965203 4.302545 2.476471 0.000000 20 H 5.474703 5.880991 4.759042 2.505093 0.000000 21 H 4.722461 5.870217 5.489659 3.716828 1.762061 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.437654 0.867147 -1.023714 2 7 0 -1.590585 0.278881 -0.306507 3 6 0 -2.861721 0.759522 -0.239894 4 6 0 -3.550978 -0.189505 0.479995 5 7 0 -2.691328 -1.196388 0.814329 6 7 0 -1.491297 -0.891119 0.357419 7 1 0 -4.587208 -0.232693 0.781582 8 1 0 -3.113473 1.699528 -0.706387 9 6 0 0.897791 0.423337 -0.483337 10 6 0 1.520377 -0.730632 -0.977575 11 6 0 2.758976 -1.137297 -0.477996 12 6 0 3.392351 -0.387831 0.517710 13 6 0 2.779914 0.766918 1.013296 14 6 0 1.539428 1.169083 0.514099 15 1 0 1.065226 2.068953 0.899625 16 1 0 3.269182 1.356860 1.783270 17 1 0 4.360166 -0.698099 0.901680 18 1 0 3.231003 -2.033060 -0.871808 19 1 0 1.032113 -1.313373 -1.754896 20 1 0 -0.532209 0.615030 -2.086031 21 1 0 -0.543229 1.952788 -0.939235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5692816 0.5258194 0.5053917 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 634.8079333388 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.928630 0.370963 -0.004075 0.003986 Ang= 43.56 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8762043. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1708. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1703 1536. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1708. Iteration 1 A^-1*A deviation from orthogonality is 4.37D-15 for 911 831. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -512.597393101 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.003921444 -0.001380371 -0.000169428 2 7 -0.003377540 -0.002354612 0.006413385 3 6 -0.001896519 0.000599084 -0.007663403 4 6 -0.002527263 0.004087385 0.002161754 5 7 -0.001352379 -0.007789565 -0.007759523 6 7 0.004301074 0.007236692 0.002774190 7 1 0.002367292 -0.001135506 -0.001161207 8 1 0.001839904 -0.000074384 0.003458326 9 6 -0.002823904 0.000009951 -0.000065173 10 6 -0.000064409 -0.000330969 -0.000306092 11 6 0.000645180 -0.000525159 -0.000373469 12 6 0.000689147 -0.000346955 0.000346435 13 6 -0.000048783 0.000712142 -0.000203362 14 6 0.000152534 0.000209159 0.000397425 15 1 -0.000249745 0.000119788 -0.000185553 16 1 -0.000040358 -0.000010114 -0.000009781 17 1 -0.000085851 0.000095170 0.000089901 18 1 -0.000160861 -0.000041265 0.000007837 19 1 -0.000023703 -0.000232949 -0.000028903 20 1 -0.001027113 0.000689305 0.001618125 21 1 -0.000238147 0.000463173 0.000658516 ------------------------------------------------------------------- Cartesian Forces: Max 0.007789565 RMS 0.002539538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006079382 RMS 0.001302950 Search for a local minimum. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 2.17D-04 DEPred=-3.38D-04 R=-6.41D-01 Trust test=-6.41D-01 RLast= 6.62D-01 DXMaxT set to 4.33D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00288 0.00766 0.01162 0.01492 Eigenvalues --- 0.01564 0.01676 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01777 Eigenvalues --- 0.04387 0.05813 0.06186 0.10112 0.13237 Eigenvalues --- 0.13998 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.21997 0.22000 0.22171 Eigenvalues --- 0.23401 0.23469 0.23737 0.24953 0.27584 Eigenvalues --- 0.28675 0.31357 0.34783 0.34796 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34818 0.34823 Eigenvalues --- 0.34867 0.37738 0.38259 0.38515 0.39061 Eigenvalues --- 0.41117 0.41765 0.41790 0.41790 0.42413 Eigenvalues --- 0.43101 0.56561 RFO step: Lambda=-3.31552094D-04 EMin= 6.73972612D-04 Quartic linear search produced a step of -0.63569. Iteration 1 RMS(Cart)= 0.04868820 RMS(Int)= 0.00063815 Iteration 2 RMS(Cart)= 0.00094884 RMS(Int)= 0.00004914 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00004914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79634 -0.00176 -0.00140 -0.00085 -0.00225 2.79410 R2 2.84866 0.00201 0.00304 0.00130 0.00434 2.85300 R3 2.07097 -0.00074 -0.00226 0.00089 -0.00138 2.06959 R4 2.06741 -0.00066 0.00005 -0.00108 -0.00104 2.06638 R5 2.57117 -0.00281 -0.00664 0.00373 -0.00288 2.56829 R6 2.54907 -0.00188 -0.00002 -0.00117 -0.00115 2.54792 R7 2.60067 -0.00139 0.00212 -0.00247 -0.00037 2.60030 R8 2.03933 0.00009 -0.00017 0.00046 0.00030 2.03963 R9 2.58042 -0.00199 -0.00473 0.00260 -0.00218 2.57824 R10 2.04107 0.00023 0.00020 0.00047 0.00067 2.04174 R11 2.49417 -0.00608 -0.00687 -0.00029 -0.00717 2.48701 R12 2.64800 -0.00070 -0.00221 0.00156 -0.00065 2.64735 R13 2.64745 -0.00037 0.00001 0.00016 0.00017 2.64762 R14 2.63824 -0.00060 0.00042 -0.00040 0.00002 2.63826 R15 2.05470 -0.00022 -0.00007 -0.00011 -0.00018 2.05452 R16 2.64176 -0.00055 -0.00223 0.00188 -0.00035 2.64142 R17 2.05302 0.00003 -0.00004 0.00018 0.00014 2.05316 R18 2.64165 -0.00088 -0.00007 -0.00031 -0.00038 2.64127 R19 2.05309 0.00005 0.00002 0.00015 0.00017 2.05325 R20 2.63868 -0.00030 -0.00207 0.00208 0.00001 2.63869 R21 2.05301 0.00003 0.00001 0.00013 0.00015 2.05315 R22 2.05561 -0.00026 -0.00056 0.00019 -0.00036 2.05524 A1 1.98171 0.00102 0.00283 -0.00284 0.00001 1.98172 A2 1.88719 -0.00107 -0.00874 0.00451 -0.00422 1.88297 A3 1.85655 -0.00070 0.00387 -0.00579 -0.00191 1.85464 A4 1.93498 0.00004 -0.00383 0.00345 -0.00036 1.93462 A5 1.92833 -0.00013 0.00037 -0.00011 0.00028 1.92861 A6 1.87006 0.00079 0.00582 0.00069 0.00649 1.87655 A7 2.22837 -0.00312 -0.00885 -0.00054 -0.00949 2.21887 A8 2.12471 0.00091 0.00761 -0.00333 0.00416 2.12887 A9 1.92951 0.00218 0.00121 0.00332 0.00462 1.93413 A10 1.82338 -0.00159 -0.00109 -0.00120 -0.00221 1.82118 A11 2.09958 0.00479 0.02304 -0.00307 0.01994 2.11951 A12 2.36022 -0.00319 -0.02196 0.00426 -0.01773 2.34249 A13 1.89786 -0.00111 -0.00128 -0.00163 -0.00293 1.89493 A14 2.28383 -0.00235 -0.01393 0.00182 -0.01214 2.27169 A15 2.10149 0.00346 0.01521 -0.00017 0.01501 2.11650 A16 1.89345 0.00267 0.00240 0.00406 0.00648 1.89994 A17 1.87977 -0.00202 -0.00094 -0.00441 -0.00520 1.87456 A18 2.10555 -0.00013 -0.00295 0.00195 -0.00100 2.10455 A19 2.09930 0.00009 0.00241 -0.00199 0.00043 2.09972 A20 2.07830 0.00004 0.00040 0.00003 0.00043 2.07872 A21 2.10348 -0.00005 -0.00003 -0.00020 -0.00024 2.10325 A22 2.08749 -0.00006 0.00040 -0.00046 -0.00006 2.08743 A23 2.09221 0.00011 -0.00037 0.00066 0.00030 2.09251 A24 2.09517 0.00006 -0.00025 0.00026 0.00001 2.09518 A25 2.08970 0.00013 0.00048 0.00012 0.00060 2.09030 A26 2.09829 -0.00019 -0.00022 -0.00037 -0.00059 2.09770 A27 2.09079 0.00007 0.00005 0.00014 0.00019 2.09098 A28 2.09696 -0.00012 -0.00016 -0.00022 -0.00037 2.09659 A29 2.09542 0.00005 0.00011 0.00006 0.00017 2.09559 A30 2.09484 -0.00002 0.00042 -0.00041 0.00000 2.09484 A31 2.09731 -0.00002 -0.00048 0.00028 -0.00020 2.09711 A32 2.09102 0.00004 0.00007 0.00013 0.00020 2.09121 A33 2.10377 -0.00009 -0.00058 0.00018 -0.00040 2.10337 A34 2.08636 0.00024 0.00080 0.00005 0.00086 2.08722 A35 2.09305 -0.00015 -0.00022 -0.00024 -0.00046 2.09260 D1 2.74745 0.00011 0.15607 -0.16578 -0.00971 2.73774 D2 -0.43480 -0.00085 0.15511 -0.18432 -0.02921 -0.46402 D3 -1.38081 0.00007 0.14667 -0.15994 -0.01328 -1.39409 D4 1.72013 -0.00088 0.14571 -0.17849 -0.03279 1.68734 D5 0.62289 0.00012 0.15112 -0.15988 -0.00874 0.61415 D6 -2.55936 -0.00083 0.15016 -0.17842 -0.02825 -2.58760 D7 1.55326 0.00037 0.07038 0.00548 0.07586 1.62912 D8 -1.59854 0.00012 0.06075 0.00447 0.06522 -1.53333 D9 -0.57532 0.00099 0.08260 -0.00096 0.08164 -0.49368 D10 2.55606 0.00075 0.07297 -0.00197 0.07100 2.62706 D11 -2.64588 0.00007 0.07756 -0.00394 0.07361 -2.57226 D12 0.48551 -0.00017 0.06793 -0.00495 0.06297 0.54848 D13 3.08520 0.00041 0.02336 -0.02532 -0.00193 3.08326 D14 -0.05444 0.00012 0.01783 -0.01965 -0.00163 -0.05607 D15 -0.01947 0.00128 0.02406 -0.00835 0.01573 -0.00373 D16 3.12408 0.00099 0.01853 -0.00268 0.01604 3.14011 D17 -3.07094 -0.00167 -0.03812 0.01736 -0.02056 -3.09150 D18 0.03629 -0.00258 -0.03919 0.00163 -0.03750 -0.00122 D19 -0.00396 0.00045 -0.00065 0.01177 0.01113 0.00717 D20 3.14015 -0.00050 -0.00535 0.00218 -0.00323 3.13692 D21 3.13524 0.00082 0.00585 0.00480 0.01084 -3.13711 D22 -0.00384 -0.00013 0.00114 -0.00479 -0.00352 -0.00736 D23 0.02626 -0.00200 -0.02324 -0.01122 -0.03453 -0.00827 D24 -3.11754 -0.00117 -0.01902 -0.00280 -0.02174 -3.13928 D25 -0.03781 0.00280 0.03767 0.00592 0.04360 0.00580 D26 3.13840 -0.00027 -0.01006 -0.00005 -0.01012 3.12828 D27 -0.00531 -0.00014 -0.00797 0.00138 -0.00661 -0.01192 D28 0.00689 -0.00003 -0.00057 0.00097 0.00040 0.00729 D29 -3.13682 0.00010 0.00152 0.00239 0.00391 -3.13291 D30 -3.13545 0.00017 0.00781 -0.00055 0.00725 -3.12821 D31 0.00469 0.00013 0.00792 -0.00206 0.00585 0.01054 D32 -0.00391 -0.00007 -0.00172 -0.00153 -0.00325 -0.00716 D33 3.13624 -0.00011 -0.00160 -0.00305 -0.00465 3.13159 D34 -0.00651 0.00013 0.00253 0.00111 0.00364 -0.00287 D35 -3.13958 0.00000 0.00078 -0.00102 -0.00024 -3.13982 D36 3.13721 0.00001 0.00044 -0.00031 0.00011 3.13733 D37 0.00414 -0.00012 -0.00132 -0.00244 -0.00376 0.00038 D38 0.00305 -0.00015 -0.00220 -0.00263 -0.00482 -0.00178 D39 -3.13249 -0.00013 -0.00249 -0.00133 -0.00381 -3.13630 D40 3.13607 -0.00002 -0.00043 -0.00049 -0.00092 3.13515 D41 0.00054 0.00000 -0.00072 0.00081 0.00009 0.00063 D42 -0.00008 0.00006 -0.00008 0.00207 0.00199 0.00191 D43 -3.13582 0.00007 0.00002 0.00266 0.00268 -3.13314 D44 3.13546 0.00004 0.00021 0.00077 0.00097 3.13644 D45 -0.00028 0.00005 0.00031 0.00136 0.00166 0.00138 D46 0.00054 0.00005 0.00205 0.00002 0.00206 0.00260 D47 -3.13960 0.00009 0.00193 0.00154 0.00347 -3.13614 D48 3.13630 0.00004 0.00195 -0.00057 0.00138 3.13768 D49 -0.00384 0.00008 0.00183 0.00095 0.00278 -0.00106 Item Value Threshold Converged? Maximum Force 0.006079 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.182321 0.001800 NO RMS Displacement 0.048707 0.001200 NO Predicted change in Energy=-3.083351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010274 -0.003012 0.011473 2 7 0 0.121276 0.108202 1.479976 3 6 0 1.180098 -0.276393 2.240292 4 6 0 0.840676 0.108418 3.517060 5 7 0 -0.392085 0.691941 3.481775 6 7 0 -0.826055 0.694613 2.239319 7 1 0 1.383234 -0.000399 4.445038 8 1 0 2.037533 -0.766319 1.804720 9 6 0 -1.442341 -0.018049 -0.466311 10 6 0 -2.077914 1.169692 -0.850878 11 6 0 -3.397123 1.151863 -1.307477 12 6 0 -4.093800 -0.057293 -1.387262 13 6 0 -3.465086 -1.247471 -1.010752 14 6 0 -2.145627 -1.226606 -0.554300 15 1 0 -1.656764 -2.154583 -0.266692 16 1 0 -3.998644 -2.191531 -1.077917 17 1 0 -5.118900 -0.073318 -1.747082 18 1 0 -3.877788 2.079962 -1.604206 19 1 0 -1.537057 2.111074 -0.793589 20 1 0 0.542358 0.827967 -0.439629 21 1 0 0.497849 -0.928758 -0.272260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.478571 0.000000 3 C 2.541526 1.359080 0.000000 4 C 3.609109 2.160381 1.376017 0.000000 5 N 3.559737 2.147438 2.225018 1.364347 0.000000 6 N 2.472949 1.348301 2.228790 2.180422 1.316068 7 H 4.647404 3.224271 2.231219 1.080441 2.135174 8 H 2.826992 2.131264 1.079326 2.264893 3.292730 9 C 1.509741 2.499774 3.777516 4.592973 4.146625 10 C 2.528640 3.375807 4.718171 5.359417 4.673558 11 C 3.813675 4.608498 5.964691 6.505680 5.672629 12 C 4.316781 5.100521 6.404776 6.959087 6.162108 13 C 3.811739 4.572042 5.752392 6.393677 5.778188 14 C 2.525275 3.325484 4.446695 5.222668 4.800587 15 H 2.723521 3.366374 4.226151 5.067066 4.873717 16 H 4.677979 5.367060 6.441866 7.058512 6.489413 17 H 5.403288 6.156809 7.457732 7.953664 7.090088 18 H 4.680477 5.421488 6.776045 7.237283 6.320121 19 H 2.729203 3.454079 4.720950 5.314691 4.647971 20 H 1.095182 2.092906 2.967879 4.032634 4.033497 21 H 1.093481 2.070609 2.684019 3.943629 4.184665 6 7 8 9 10 6 N 0.000000 7 H 3.198312 0.000000 8 H 3.243969 2.825954 0.000000 9 C 2.864983 5.666174 4.222204 0.000000 10 C 3.367813 6.433924 5.266615 1.400918 0.000000 11 C 4.404456 7.567757 6.549861 2.428462 1.396107 12 C 4.939191 8.001054 6.948720 2.807121 2.420123 13 C 4.615099 7.404529 6.199774 2.428867 2.791502 14 C 3.638222 6.240979 4.824486 1.401058 2.415530 15 H 3.884338 6.006871 4.457113 2.156526 3.401388 16 H 5.422103 8.016777 6.839317 3.410685 3.877959 17 H 5.908437 8.979166 8.019356 3.893651 3.405268 18 H 5.099505 8.282488 7.396831 3.409965 2.153054 19 H 3.422049 6.358430 5.273357 2.156211 1.087203 20 H 3.011163 5.025260 3.132794 2.157657 2.674271 21 H 3.270487 4.888625 2.590532 2.152065 3.372365 11 12 13 14 15 11 C 0.000000 12 C 1.397777 0.000000 13 C 2.418567 1.397700 0.000000 14 C 2.791171 2.420020 1.396337 0.000000 15 H 3.878745 3.404915 2.155575 1.087587 0.000000 16 H 3.404821 2.158639 1.086483 2.153817 2.478679 17 H 2.158433 1.086534 2.157758 3.404873 4.302279 18 H 1.086487 2.159070 3.405043 3.877638 4.965205 19 H 2.154998 3.404585 3.878696 3.401136 4.299742 20 H 4.046923 4.814110 4.548982 3.385216 3.709670 21 H 4.535578 4.804782 4.043736 2.675112 2.478919 16 17 18 19 20 16 H 0.000000 17 H 2.487888 0.000000 18 H 4.305489 2.489454 0.000000 19 H 4.965145 4.302362 2.477315 0.000000 20 H 5.490490 5.879761 4.739348 2.468931 0.000000 21 H 4.739423 5.869817 5.474731 3.695025 1.765242 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.439291 0.786514 -1.076137 2 7 0 -1.591646 0.245701 -0.323957 3 6 0 -2.857320 0.739989 -0.294902 4 6 0 -3.556202 -0.157634 0.479217 5 7 0 -2.699647 -1.137431 0.888795 6 7 0 -1.504871 -0.891881 0.394580 7 1 0 -4.595702 -0.162385 0.773783 8 1 0 -3.118626 1.649341 -0.814269 9 6 0 0.897904 0.385855 -0.501071 10 6 0 1.567495 -0.748763 -0.977373 11 6 0 2.811319 -1.108868 -0.455511 12 6 0 3.400316 -0.333915 0.547639 13 6 0 2.741376 0.802756 1.024444 14 6 0 1.497362 1.160430 0.500750 15 1 0 0.988806 2.048172 0.869710 16 1 0 3.197551 1.413638 1.798506 17 1 0 4.370534 -0.610186 0.951257 18 1 0 3.320750 -1.990317 -0.834961 19 1 0 1.113473 -1.351076 -1.760375 20 1 0 -0.531216 0.455603 -2.116075 21 1 0 -0.550172 1.874309 -1.065840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5804736 0.5212334 0.5064894 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 634.6633248469 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.921328 0.388778 -0.000674 0.002541 Ang= 45.76 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999802 0.019577 0.002391 -0.002674 Ang= 2.28 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 524. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1731 133. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 261. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 1212 255. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -512.598066442 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001888992 0.000089347 0.000081076 2 7 -0.000427432 -0.001482601 0.001708525 3 6 -0.001627751 0.000845189 -0.004589729 4 6 -0.002840219 0.000763927 0.001547072 5 7 0.000451581 -0.000141958 -0.002983221 6 7 0.002520147 0.000253172 0.002275404 7 1 0.000862592 -0.000700405 -0.000651709 8 1 0.000727147 0.000003765 0.001763530 9 6 -0.001388064 -0.000071695 -0.000405742 10 6 0.000128775 -0.000435915 -0.000110512 11 6 0.000108949 -0.000467508 -0.000007049 12 6 0.000507195 0.000034215 0.000100170 13 6 0.000245600 0.000429762 0.000082017 14 6 -0.000203517 0.000191994 0.000247370 15 1 -0.000144840 0.000053279 -0.000080295 16 1 0.000010591 0.000016162 0.000018328 17 1 -0.000001498 0.000064476 0.000030747 18 1 -0.000063447 -0.000064112 -0.000005404 19 1 0.000001773 -0.000104797 0.000020965 20 1 -0.000843425 0.000346843 0.000557469 21 1 0.000086852 0.000376862 0.000400986 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589729 RMS 0.001091704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002785142 RMS 0.000581751 Search for a local minimum. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 DE= -4.57D-04 DEPred=-3.08D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-01 DXNew= 7.2831D-01 1.9359D+00 Trust test= 1.48D+00 RLast= 6.45D-01 DXMaxT set to 7.28D-01 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00294 0.00774 0.01162 0.01557 Eigenvalues --- 0.01672 0.01759 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01774 0.02134 Eigenvalues --- 0.04401 0.05906 0.06332 0.10105 0.13262 Eigenvalues --- 0.14743 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16086 0.21999 0.22001 0.22308 Eigenvalues --- 0.23402 0.23667 0.23761 0.25102 0.28541 Eigenvalues --- 0.30687 0.31487 0.34786 0.34794 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34817 0.34837 Eigenvalues --- 0.34960 0.37938 0.38268 0.38514 0.39044 Eigenvalues --- 0.41743 0.41788 0.41790 0.41995 0.42991 Eigenvalues --- 0.48297 0.64317 RFO step: Lambda=-1.21810140D-03 EMin= 5.57080616D-05 Quartic linear search produced a step of 1.80930. Iteration 1 RMS(Cart)= 0.10972254 RMS(Int)= 0.10865259 Iteration 2 RMS(Cart)= 0.10121435 RMS(Int)= 0.06092545 Iteration 3 RMS(Cart)= 0.09980532 RMS(Int)= 0.01468691 Iteration 4 RMS(Cart)= 0.02845041 RMS(Int)= 0.00060328 Iteration 5 RMS(Cart)= 0.00071720 RMS(Int)= 0.00020336 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00020336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79410 -0.00098 -0.00008 -0.00315 -0.00323 2.79086 R2 2.85300 0.00079 -0.00081 0.00380 0.00299 2.85598 R3 2.06959 -0.00039 0.00395 -0.00040 0.00355 2.07314 R4 2.06638 -0.00038 -0.00201 -0.00190 -0.00390 2.06247 R5 2.56829 -0.00245 0.01370 -0.00153 0.01229 2.58058 R6 2.54792 -0.00087 -0.00203 -0.00179 -0.00376 2.54416 R7 2.60030 0.00041 -0.00671 0.00058 -0.00611 2.59418 R8 2.03963 -0.00014 0.00101 0.00005 0.00106 2.04069 R9 2.57824 -0.00163 0.00952 -0.00082 0.00858 2.58683 R10 2.04174 -0.00006 0.00063 0.00026 0.00089 2.04263 R11 2.48701 -0.00279 0.00659 -0.00484 0.00165 2.48866 R12 2.64735 -0.00067 0.00511 0.00002 0.00513 2.65248 R13 2.64762 -0.00032 0.00027 -0.00021 0.00006 2.64768 R14 2.63826 -0.00034 -0.00115 -0.00058 -0.00173 2.63653 R15 2.05452 -0.00009 -0.00014 -0.00025 -0.00039 2.05412 R16 2.64142 -0.00060 0.00572 0.00046 0.00618 2.64759 R17 2.05316 -0.00002 0.00037 0.00012 0.00049 2.05366 R18 2.64127 -0.00047 -0.00049 -0.00082 -0.00131 2.63996 R19 2.05325 -0.00001 0.00025 0.00013 0.00039 2.05364 R20 2.63869 -0.00050 0.00592 0.00083 0.00675 2.64544 R21 2.05315 -0.00002 0.00023 0.00009 0.00032 2.05347 R22 2.05524 -0.00013 0.00093 -0.00015 0.00078 2.05602 A1 1.98172 0.00007 -0.00804 -0.00361 -0.01184 1.96987 A2 1.88297 -0.00004 0.01722 0.00383 0.02110 1.90406 A3 1.85464 -0.00041 -0.01449 -0.00796 -0.02260 1.83204 A4 1.93462 -0.00010 0.01023 0.00200 0.01219 1.94681 A5 1.92861 0.00016 -0.00054 0.00082 -0.00012 1.92850 A6 1.87655 0.00033 -0.00482 0.00509 0.00042 1.87697 A7 2.21887 -0.00037 0.00801 -0.00204 0.00514 2.22401 A8 2.12887 0.00038 -0.01413 -0.00086 -0.01567 2.11320 A9 1.93413 -0.00003 0.00491 0.00108 0.00528 1.93941 A10 1.82118 -0.00047 -0.00089 -0.00140 -0.00228 1.81889 A11 2.11951 0.00218 -0.02951 0.01012 -0.01943 2.10008 A12 2.34249 -0.00170 0.03044 -0.00868 0.02172 2.36421 A13 1.89493 0.00000 -0.00164 -0.00056 -0.00241 1.89252 A14 2.27169 -0.00130 0.01769 -0.00713 0.01064 2.28233 A15 2.11650 0.00130 -0.01614 0.00788 -0.00818 2.10832 A16 1.89994 -0.00019 0.00491 0.00109 0.00559 1.90553 A17 1.87456 0.00070 -0.00675 0.00006 -0.00685 1.86771 A18 2.10455 -0.00020 0.00661 0.00059 0.00718 2.11174 A19 2.09972 0.00013 -0.00609 -0.00102 -0.00713 2.09259 A20 2.07872 0.00007 -0.00036 0.00044 0.00007 2.07880 A21 2.10325 -0.00003 -0.00033 -0.00034 -0.00067 2.10258 A22 2.08743 -0.00004 -0.00125 -0.00061 -0.00186 2.08556 A23 2.09251 0.00008 0.00158 0.00095 0.00253 2.09504 A24 2.09518 0.00000 0.00073 0.00016 0.00088 2.09607 A25 2.09030 0.00009 -0.00028 0.00064 0.00035 2.09065 A26 2.09770 -0.00009 -0.00043 -0.00079 -0.00123 2.09647 A27 2.09098 0.00003 0.00021 0.00021 0.00042 2.09140 A28 2.09659 -0.00008 -0.00023 -0.00059 -0.00082 2.09577 A29 2.09559 0.00005 0.00000 0.00038 0.00039 2.09598 A30 2.09484 0.00002 -0.00118 -0.00020 -0.00138 2.09346 A31 2.09711 -0.00000 0.00101 0.00021 0.00122 2.09833 A32 2.09121 -0.00002 0.00016 -0.00001 0.00015 2.09136 A33 2.10337 -0.00009 0.00092 -0.00027 0.00065 2.10402 A34 2.08722 0.00016 -0.00073 0.00093 0.00020 2.08742 A35 2.09260 -0.00007 -0.00020 -0.00066 -0.00087 2.09173 D1 2.73774 -0.00019 -0.46176 -0.16461 -0.62644 2.11130 D2 -0.46402 -0.00052 -0.49434 -0.20643 -0.70042 -1.16444 D3 -1.39409 -0.00031 -0.44147 -0.16168 -0.60327 -1.99736 D4 1.68734 -0.00064 -0.47405 -0.20349 -0.67725 1.01009 D5 0.61415 -0.00015 -0.44593 -0.15792 -0.60427 0.00988 D6 -2.58760 -0.00048 -0.47850 -0.19973 -0.67826 3.01733 D7 1.62912 0.00033 -0.06306 0.06230 -0.00078 1.62834 D8 -1.53333 0.00033 -0.05491 0.06293 0.00801 -1.52532 D9 -0.49368 0.00041 -0.08737 0.05840 -0.02897 -0.52265 D10 2.62706 0.00041 -0.07922 0.05903 -0.02018 2.60688 D11 -2.57226 -0.00004 -0.08755 0.05024 -0.03730 -2.60957 D12 0.54848 -0.00004 -0.07940 0.05088 -0.02852 0.51996 D13 3.08326 0.00021 -0.06999 -0.01302 -0.08355 2.99971 D14 -0.05607 -0.00010 -0.05370 -0.02941 -0.08382 -0.13990 D15 -0.00373 0.00050 -0.04002 0.02497 -0.01504 -0.01877 D16 3.14011 0.00018 -0.02373 0.00857 -0.01531 3.12480 D17 -3.09150 0.00001 0.07130 0.02757 0.09813 -2.99337 D18 -0.00122 -0.00028 0.04367 -0.00818 0.03533 0.03411 D19 0.00717 -0.00052 0.02197 -0.03212 -0.01033 -0.00316 D20 3.13692 -0.00025 0.00940 -0.01372 -0.00423 3.13269 D21 -3.13711 -0.00014 0.00296 -0.01256 -0.01009 3.13599 D22 -0.00736 0.00013 -0.00962 0.00584 -0.00398 -0.01134 D23 -0.00827 0.00037 0.00367 0.02870 0.03258 0.02430 D24 -3.13928 0.00015 0.01480 0.01237 0.02704 -3.11223 D25 0.00580 -0.00006 -0.02833 -0.01271 -0.04104 -0.03524 D26 3.12828 -0.00003 0.01031 -0.00105 0.00931 3.13759 D27 -0.01192 -0.00001 0.01072 0.00114 0.01189 -0.00002 D28 0.00729 -0.00004 0.00234 -0.00166 0.00068 0.00797 D29 -3.13291 -0.00001 0.00275 0.00053 0.00326 -3.12965 D30 -3.12821 0.00000 -0.00912 -0.00107 -0.01014 -3.13835 D31 0.01054 0.00000 -0.01197 -0.00201 -0.01394 -0.00340 D32 -0.00716 0.00000 -0.00099 -0.00044 -0.00144 -0.00860 D33 3.13159 -0.00000 -0.00384 -0.00138 -0.00524 3.12636 D34 -0.00287 0.00004 -0.00062 0.00283 0.00222 -0.00066 D35 -3.13982 0.00001 -0.00265 0.00010 -0.00255 3.14082 D36 3.13733 0.00001 -0.00103 0.00063 -0.00039 3.13694 D37 0.00038 -0.00002 -0.00306 -0.00210 -0.00515 -0.00478 D38 -0.00178 -0.00001 -0.00248 -0.00187 -0.00435 -0.00613 D39 -3.13630 -0.00004 0.00018 -0.00260 -0.00243 -3.13873 D40 3.13515 0.00002 -0.00044 0.00088 0.00043 3.13558 D41 0.00063 -0.00001 0.00221 0.00014 0.00235 0.00298 D42 0.00191 -0.00002 0.00383 -0.00023 0.00359 0.00550 D43 -3.13314 -0.00001 0.00479 0.00095 0.00575 -3.12740 D44 3.13644 0.00000 0.00117 0.00050 0.00167 3.13811 D45 0.00138 0.00002 0.00213 0.00169 0.00382 0.00520 D46 0.00260 0.00003 -0.00209 0.00139 -0.00070 0.00191 D47 -3.13614 0.00003 0.00077 0.00232 0.00311 -3.13303 D48 3.13768 0.00001 -0.00305 0.00021 -0.00284 3.13484 D49 -0.00106 0.00001 -0.00019 0.00115 0.00097 -0.00009 Item Value Threshold Converged? Maximum Force 0.002785 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 1.486914 0.001800 NO RMS Displacement 0.326424 0.001200 NO Predicted change in Energy=-1.189292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021398 0.173767 -0.014369 2 7 0 0.144600 0.252811 1.455220 3 6 0 0.827927 -0.596599 2.277650 4 6 0 0.784818 0.015683 3.505568 5 7 0 0.094032 1.190729 3.379312 6 7 0 -0.318051 1.318789 2.135074 7 1 0 1.185529 -0.290770 4.461546 8 1 0 1.250692 -1.510607 1.887752 9 6 0 -1.412469 0.059806 -0.478191 10 6 0 -2.153200 1.200887 -0.823790 11 6 0 -3.474734 1.082596 -1.255193 12 6 0 -4.073246 -0.180815 -1.347407 13 6 0 -3.341010 -1.322661 -1.013278 14 6 0 -2.014950 -1.200911 -0.581440 15 1 0 -1.443631 -2.091837 -0.329279 16 1 0 -3.794599 -2.306725 -1.095045 17 1 0 -5.101779 -0.272852 -1.686010 18 1 0 -4.038205 1.973538 -1.519285 19 1 0 -1.688411 2.181212 -0.756745 20 1 0 0.522482 1.040147 -0.463636 21 1 0 0.586374 -0.716189 -0.297155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.476862 0.000000 3 C 2.548981 1.365585 0.000000 4 C 3.605240 2.161026 1.372782 0.000000 5 N 3.543523 2.141115 2.224141 1.368890 0.000000 6 N 2.458945 1.346313 2.236583 2.189214 1.316943 7 H 4.648097 3.227538 2.234013 1.080914 2.134814 8 H 2.822471 2.126067 1.079889 2.272427 3.295425 9 C 1.511321 2.489938 3.611772 4.549764 4.292884 10 C 2.537522 3.372332 4.662296 5.364700 4.766153 11 C 3.819497 4.597223 5.814943 6.476645 5.850335 12 C 4.320745 5.082616 6.110272 6.869554 6.448970 13 C 3.813516 4.552480 5.360729 6.263673 6.116493 14 C 2.521512 3.305291 4.076952 5.101219 5.084811 15 H 2.716329 3.347281 3.767200 4.910568 5.185874 16 H 4.677878 5.345313 5.972215 6.894221 6.882841 17 H 5.407477 6.137438 7.139806 7.854156 7.402432 18 H 4.688745 5.413358 6.685922 7.234908 6.456347 19 H 2.739417 3.459978 4.822420 5.382721 4.611412 20 H 1.097060 2.108247 3.207317 4.107667 3.869690 21 H 1.091415 2.050595 2.588874 3.877591 4.170748 6 7 8 9 10 6 N 0.000000 7 H 3.203732 0.000000 8 H 3.244627 2.848975 0.000000 9 C 3.100313 5.592271 3.893110 0.000000 10 C 3.483755 6.427046 5.127489 1.403634 0.000000 11 C 4.638356 7.502352 6.239587 2.429562 1.395189 12 C 5.336477 7.836501 6.370159 2.809480 2.422778 13 C 5.101732 7.178304 5.434614 2.432449 2.795549 14 C 4.075268 6.041782 4.105756 1.401090 2.417950 15 H 4.355725 5.753984 3.537292 2.157015 3.404418 16 H 5.971969 7.729260 5.914884 3.414019 3.882154 17 H 6.325983 8.793350 7.393085 3.896217 3.407265 18 H 5.255719 8.257410 7.191634 3.411853 2.152660 19 H 3.314254 6.449866 5.409363 2.157336 1.086996 20 H 2.745439 5.144744 3.544808 2.169174 2.704593 21 H 3.297705 4.815101 2.417899 2.151816 3.384936 11 12 13 14 15 11 C 0.000000 12 C 1.401045 0.000000 13 C 2.421087 1.397005 0.000000 14 C 2.792726 2.421547 1.399908 0.000000 15 H 3.880685 3.406386 2.158595 1.087997 0.000000 16 H 3.408145 2.158894 1.086651 2.157259 2.481859 17 H 2.161046 1.086739 2.157539 3.407328 4.304819 18 H 1.086749 2.161483 3.406912 3.879464 4.967414 19 H 2.155542 3.408151 3.882527 3.402369 4.301347 20 H 4.075059 4.836582 4.561967 3.387445 3.700402 21 H 4.543793 4.806424 4.037943 2.661326 2.452419 16 17 18 19 20 16 H 0.000000 17 H 2.488895 0.000000 18 H 4.308129 2.491036 0.000000 19 H 4.969110 4.305468 2.479139 0.000000 20 H 5.498857 5.903430 4.773414 2.505193 0.000000 21 H 4.728568 5.872014 5.487710 3.712250 1.765365 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.417450 0.287124 -1.286017 2 7 0 -1.561669 0.105826 -0.370040 3 6 0 -2.555095 1.001703 -0.095575 4 6 0 -3.454415 0.287797 0.656816 5 7 0 -2.980881 -0.988386 0.801673 6 7 0 -1.814653 -1.088224 0.198116 7 1 0 -4.391801 0.584585 1.105815 8 1 0 -2.494482 2.013863 -0.467084 9 6 0 0.917972 0.144207 -0.592969 10 6 0 1.585968 -1.089801 -0.558409 11 6 0 2.820656 -1.208253 0.080394 12 6 0 3.404545 -0.091838 0.693272 13 6 0 2.750714 1.142179 0.656797 14 6 0 1.512295 1.258154 0.014449 15 1 0 1.008268 2.221748 -0.019920 16 1 0 3.203895 2.015215 1.118585 17 1 0 4.367523 -0.183804 1.188467 18 1 0 3.327785 -2.169197 0.101077 19 1 0 1.135870 -1.955590 -1.037347 20 1 0 -0.513692 -0.414613 -2.123777 21 1 0 -0.534084 1.295643 -1.686606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4873143 0.5270745 0.4926569 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 632.7639808922 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.81D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.989363 0.144801 0.005368 0.012812 Ang= 16.73 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8978700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1185 259. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 594 495. Error on total polarization charges = 0.00825 SCF Done: E(RB3LYP) = -512.598459067 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001116960 -0.002778221 0.001544045 2 7 0.003250587 -0.001648367 -0.000207150 3 6 -0.003119243 0.003598767 -0.010453433 4 6 -0.002915431 0.006480362 0.002338771 5 7 -0.006121455 -0.003633339 -0.000058198 6 7 0.010510318 -0.000177056 0.003453357 7 1 0.000820048 -0.001123382 -0.001432375 8 1 0.001492512 0.000062375 0.003526937 9 6 -0.002738180 0.000362447 -0.002514907 10 6 0.001934897 -0.001737021 0.000676969 11 6 -0.001495426 -0.002297449 0.000328931 12 6 0.001347272 0.001995828 -0.000009089 13 6 0.002628018 0.000898212 0.000914718 14 6 -0.002706547 0.000170332 -0.000700347 15 1 -0.000400191 0.000200681 -0.000048046 16 1 0.000034450 0.000152945 0.000178288 17 1 0.000165076 0.000112662 0.000023953 18 1 0.000062293 -0.000237473 -0.000100670 19 1 -0.000139575 -0.000003895 0.000035567 20 1 -0.001676058 -0.000450915 0.004029124 21 1 0.000183597 0.000052506 -0.001526445 ------------------------------------------------------------------- Cartesian Forces: Max 0.010510318 RMS 0.002752623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006660799 RMS 0.001706591 Search for a local minimum. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.93D-04 DEPred=-1.19D-03 R= 3.30D-01 Trust test= 3.30D-01 RLast= 1.60D+00 DXMaxT set to 7.28D-01 ITU= 0 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00280 0.01010 0.01194 0.01565 Eigenvalues --- 0.01678 0.01750 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01779 0.02005 Eigenvalues --- 0.04527 0.05656 0.06476 0.10002 0.12255 Eigenvalues --- 0.14043 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16067 0.21999 0.22001 0.22306 Eigenvalues --- 0.23418 0.23644 0.23827 0.25240 0.28457 Eigenvalues --- 0.30722 0.31566 0.34749 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34814 0.34827 0.34847 Eigenvalues --- 0.35143 0.37867 0.38265 0.38459 0.38520 Eigenvalues --- 0.41666 0.41789 0.41790 0.41841 0.42962 Eigenvalues --- 0.49258 0.60628 RFO step: Lambda=-8.60979489D-04 EMin= 5.56729769D-04 Quartic linear search produced a step of -0.30187. Iteration 1 RMS(Cart)= 0.04964225 RMS(Int)= 0.00170199 Iteration 2 RMS(Cart)= 0.00236346 RMS(Int)= 0.00015871 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00015869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79086 -0.00231 0.00098 -0.00434 -0.00336 2.78750 R2 2.85598 0.00165 -0.00090 0.00536 0.00446 2.86045 R3 2.07314 -0.00277 -0.00107 -0.00358 -0.00465 2.06849 R4 2.06247 0.00045 0.00118 -0.00071 0.00047 2.06295 R5 2.58058 -0.00666 -0.00371 -0.00453 -0.00810 2.57248 R6 2.54416 -0.00018 0.00113 -0.00086 0.00040 2.54457 R7 2.59418 0.00325 0.00185 0.00272 0.00451 2.59869 R8 2.04069 -0.00074 -0.00032 -0.00050 -0.00082 2.03987 R9 2.58683 -0.00436 -0.00259 -0.00245 -0.00521 2.58162 R10 2.04263 -0.00064 -0.00027 -0.00006 -0.00033 2.04230 R11 2.48866 -0.00436 -0.00050 -0.00609 -0.00664 2.48202 R12 2.65248 -0.00244 -0.00155 -0.00121 -0.00275 2.64973 R13 2.64768 -0.00063 -0.00002 -0.00002 -0.00003 2.64764 R14 2.63653 -0.00005 0.00052 0.00031 0.00084 2.63736 R15 2.05412 -0.00006 0.00012 -0.00004 0.00008 2.05420 R16 2.64759 -0.00303 -0.00186 -0.00140 -0.00327 2.64432 R17 2.05366 -0.00020 -0.00015 0.00001 -0.00014 2.05352 R18 2.63996 -0.00054 0.00040 -0.00032 0.00007 2.64003 R19 2.05364 -0.00017 -0.00012 0.00000 -0.00011 2.05353 R20 2.64544 -0.00301 -0.00204 -0.00115 -0.00318 2.64226 R21 2.05347 -0.00017 -0.00010 0.00001 -0.00009 2.05339 R22 2.05602 -0.00039 -0.00023 -0.00035 -0.00058 2.05544 A1 1.96987 0.00120 0.00358 -0.00402 -0.00052 1.96935 A2 1.90406 -0.00338 -0.00637 -0.01390 -0.02035 1.88371 A3 1.83204 0.00163 0.00682 0.00808 0.01493 1.84697 A4 1.94681 0.00047 -0.00368 -0.00179 -0.00561 1.94120 A5 1.92850 -0.00053 0.00003 0.00532 0.00539 1.93389 A6 1.87697 0.00061 -0.00013 0.00730 0.00723 1.88420 A7 2.22401 0.00312 -0.00155 0.00638 0.00382 2.22783 A8 2.11320 -0.00074 0.00473 0.00060 0.00431 2.11751 A9 1.93941 -0.00235 -0.00159 -0.00024 -0.00224 1.93717 A10 1.81889 -0.00020 0.00069 -0.00182 -0.00088 1.81801 A11 2.10008 0.00389 0.00587 0.01705 0.02279 2.12287 A12 2.36421 -0.00369 -0.00656 -0.01522 -0.02190 2.34230 A13 1.89252 0.00143 0.00073 0.00075 0.00146 1.89398 A14 2.28233 -0.00259 -0.00321 -0.01091 -0.01412 2.26821 A15 2.10832 0.00116 0.00247 0.01013 0.01260 2.12092 A16 1.90553 -0.00334 -0.00169 -0.00132 -0.00302 1.90250 A17 1.86771 0.00458 0.00207 0.00242 0.00486 1.87257 A18 2.11174 -0.00173 -0.00217 -0.00223 -0.00443 2.10731 A19 2.09259 0.00177 0.00215 0.00187 0.00400 2.09659 A20 2.07880 -0.00004 -0.00002 0.00053 0.00049 2.07929 A21 2.10258 -0.00001 0.00020 -0.00034 -0.00013 2.10244 A22 2.08556 0.00011 0.00056 -0.00001 0.00054 2.08611 A23 2.09504 -0.00010 -0.00076 0.00036 -0.00041 2.09463 A24 2.09607 -0.00012 -0.00027 -0.00004 -0.00031 2.09576 A25 2.09065 0.00017 -0.00011 0.00080 0.00070 2.09135 A26 2.09647 -0.00005 0.00037 -0.00076 -0.00039 2.09608 A27 2.09140 -0.00004 -0.00013 0.00014 0.00001 2.09141 A28 2.09577 -0.00008 0.00025 -0.00058 -0.00033 2.09543 A29 2.09598 0.00013 -0.00012 0.00046 0.00035 2.09633 A30 2.09346 0.00034 0.00042 0.00028 0.00070 2.09416 A31 2.09833 -0.00015 -0.00037 -0.00009 -0.00046 2.09787 A32 2.09136 -0.00019 -0.00004 -0.00018 -0.00022 2.09114 A33 2.10402 -0.00012 -0.00020 -0.00053 -0.00072 2.10330 A34 2.08742 0.00028 -0.00006 0.00120 0.00114 2.08855 A35 2.09173 -0.00016 0.00026 -0.00067 -0.00041 2.09132 D1 2.11130 0.00059 0.18910 -0.16307 0.02593 2.13723 D2 -1.16444 0.00073 0.21144 -0.09453 0.11689 -1.04755 D3 -1.99736 -0.00048 0.18211 -0.17870 0.00344 -1.99392 D4 1.01009 -0.00034 0.20444 -0.11016 0.09440 1.10449 D5 0.00988 -0.00048 0.18241 -0.17254 0.00982 0.01970 D6 3.01733 -0.00035 0.20475 -0.10400 0.10079 3.11811 D7 1.62834 -0.00190 0.00023 -0.01217 -0.01193 1.61641 D8 -1.52532 -0.00157 -0.00242 0.00408 0.00167 -1.52365 D9 -0.52265 0.00129 0.00874 0.01054 0.01926 -0.50338 D10 2.60688 0.00162 0.00609 0.02679 0.03286 2.63974 D11 -2.60957 0.00056 0.01126 -0.00103 0.01024 -2.59932 D12 0.51996 0.00089 0.00861 0.01522 0.02384 0.54380 D13 2.99971 0.00223 0.02522 0.05138 0.07669 3.07640 D14 -0.13990 0.00137 0.02530 0.04783 0.07313 -0.06677 D15 -0.01877 0.00205 0.00454 -0.01151 -0.00691 -0.02568 D16 3.12480 0.00119 0.00462 -0.01506 -0.01047 3.11433 D17 -2.99337 -0.00360 -0.02962 -0.04947 -0.07890 -3.07227 D18 0.03411 -0.00311 -0.01066 0.00930 -0.00141 0.03270 D19 -0.00316 -0.00013 0.00312 0.00943 0.01256 0.00940 D20 3.13269 -0.00075 0.00128 0.00394 0.00525 3.13794 D21 3.13599 0.00095 0.00305 0.01386 0.01688 -3.13032 D22 -0.01134 0.00033 0.00120 0.00837 0.00956 -0.00178 D23 0.02430 -0.00184 -0.00983 -0.00428 -0.01417 0.01014 D24 -3.11223 -0.00128 -0.00816 0.00064 -0.00749 -3.11972 D25 -0.03524 0.00298 0.01239 -0.00293 0.00952 -0.02572 D26 3.13759 0.00030 -0.00281 0.01252 0.00967 -3.13592 D27 -0.00002 0.00020 -0.00359 0.01159 0.00797 0.00795 D28 0.00797 -0.00004 -0.00020 -0.00361 -0.00381 0.00415 D29 -3.12965 -0.00014 -0.00099 -0.00454 -0.00552 -3.13516 D30 -3.13835 -0.00027 0.00306 -0.01295 -0.00993 3.13491 D31 -0.00340 -0.00014 0.00421 -0.01154 -0.00737 -0.01077 D32 -0.00860 0.00004 0.00043 0.00298 0.00342 -0.00518 D33 3.12636 0.00017 0.00158 0.00438 0.00598 3.13233 D34 -0.00066 -0.00004 -0.00067 0.00143 0.00075 0.00010 D35 3.14082 0.00005 0.00077 0.00111 0.00188 -3.14049 D36 3.13694 0.00006 0.00012 0.00236 0.00247 3.13940 D37 -0.00478 0.00015 0.00156 0.00204 0.00359 -0.00118 D38 -0.00613 0.00013 0.00131 0.00143 0.00275 -0.00338 D39 -3.13873 0.00002 0.00073 -0.00111 -0.00037 -3.13910 D40 3.13558 0.00003 -0.00013 0.00175 0.00162 3.13720 D41 0.00298 -0.00007 -0.00071 -0.00079 -0.00150 0.00148 D42 0.00550 -0.00013 -0.00109 -0.00206 -0.00314 0.00236 D43 -3.12740 -0.00018 -0.00174 -0.00313 -0.00487 -3.13226 D44 3.13811 -0.00002 -0.00050 0.00047 -0.00003 3.13808 D45 0.00520 -0.00007 -0.00115 -0.00059 -0.00175 0.00345 D46 0.00191 0.00004 0.00021 -0.00016 0.00004 0.00195 D47 -3.13303 -0.00009 -0.00094 -0.00157 -0.00253 -3.13556 D48 3.13484 0.00010 0.00086 0.00090 0.00176 3.13660 D49 -0.00009 -0.00004 -0.00029 -0.00051 -0.00081 -0.00090 Item Value Threshold Converged? Maximum Force 0.006661 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.240714 0.001800 NO RMS Displacement 0.049353 0.001200 NO Predicted change in Energy=-6.921559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041187 0.159393 -0.036355 2 7 0 0.172761 0.257378 1.429577 3 6 0 0.872904 -0.564878 2.258326 4 6 0 0.738293 0.013518 3.498657 5 7 0 -0.033349 1.133883 3.373487 6 7 0 -0.391999 1.268056 2.117116 7 1 0 1.127730 -0.300167 4.456748 8 1 0 1.374963 -1.446411 1.889464 9 6 0 -1.398510 0.050645 -0.490977 10 6 0 -2.130700 1.196603 -0.832705 11 6 0 -3.459889 1.090202 -1.244685 12 6 0 -4.072548 -0.165641 -1.319454 13 6 0 -3.349020 -1.312844 -0.984548 14 6 0 -2.017115 -1.203772 -0.573251 15 1 0 -1.454566 -2.099166 -0.318539 16 1 0 -3.816156 -2.291809 -1.048769 17 1 0 -5.106798 -0.248355 -1.642494 18 1 0 -4.017359 1.985023 -1.508090 19 1 0 -1.655182 2.172526 -0.776958 20 1 0 0.531188 1.032996 -0.477784 21 1 0 0.607731 -0.727180 -0.327471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475083 0.000000 3 C 2.545954 1.361297 0.000000 4 C 3.606043 2.158793 1.375166 0.000000 5 N 3.547141 2.142319 2.225009 1.366132 0.000000 6 N 2.460533 1.346527 2.231494 2.181761 1.313431 7 H 4.645400 3.222822 2.228916 1.080739 2.139639 8 H 2.840131 2.135341 1.079455 2.264120 3.292959 9 C 1.513683 2.490012 3.618958 4.525979 4.239240 10 C 2.535167 3.362439 4.656063 5.328369 4.700518 11 C 3.818900 4.587093 5.812355 6.425206 5.750704 12 C 4.321435 5.075309 6.116976 6.811056 6.326736 13 C 3.815764 4.549345 5.375902 6.210032 5.997718 14 C 2.526476 3.307845 4.096123 5.065028 4.997670 15 H 2.723599 3.355206 3.796234 4.882935 5.109161 16 H 4.681075 5.343408 5.992199 6.836418 6.752877 17 H 5.408114 6.129204 7.146568 7.788781 7.267086 18 H 4.687294 5.401088 6.678515 7.181266 6.358190 19 H 2.734751 3.446442 4.805990 5.354524 4.575513 20 H 1.094598 2.089995 3.186890 4.110269 3.893735 21 H 1.091665 2.060527 2.604420 3.899351 4.191853 6 7 8 9 10 6 N 0.000000 7 H 3.200434 0.000000 8 H 3.246892 2.822400 0.000000 9 C 3.049148 5.566412 3.949662 0.000000 10 C 3.424855 6.390305 5.165791 1.402177 0.000000 11 C 4.554699 7.448873 6.295481 2.428587 1.395633 12 C 5.235641 7.773383 6.450806 2.807780 2.421447 13 C 5.002533 7.118602 5.531166 2.430473 2.793686 14 C 3.998626 6.000620 4.198813 1.401072 2.417027 15 H 4.289482 5.719092 3.647959 2.157444 3.403472 16 H 5.866883 7.662855 6.024585 3.412218 3.880266 17 H 6.217999 8.721971 7.478188 3.894457 3.405998 18 H 5.176814 8.202032 7.238456 3.410969 2.153423 19 H 3.284716 6.422654 5.421096 2.156396 1.087037 20 H 2.764242 5.146143 3.530337 2.165393 2.690425 21 H 3.310050 4.831303 2.453719 2.157950 3.384554 11 12 13 14 15 11 C 0.000000 12 C 1.399315 0.000000 13 C 2.419627 1.397043 0.000000 14 C 2.791906 2.420607 1.398224 0.000000 15 H 3.879579 3.405023 2.156577 1.087690 0.000000 16 H 3.406363 2.158610 1.086606 2.155571 2.479406 17 H 2.159235 1.086679 2.157734 3.406207 4.303157 18 H 1.086673 2.159626 3.405392 3.878571 4.966240 19 H 2.155727 3.406609 3.880719 3.401746 4.300901 20 H 4.064494 4.831100 4.562433 3.392064 3.712010 21 H 4.548592 4.817091 4.053471 2.679060 2.476993 16 17 18 19 20 16 H 0.000000 17 H 2.488770 0.000000 18 H 4.306129 2.488557 0.000000 19 H 4.967290 4.303890 2.479837 0.000000 20 H 5.502704 5.897907 4.759955 2.483595 0.000000 21 H 4.747537 5.883401 5.490115 3.705551 1.768241 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.423714 0.349153 -1.305306 2 7 0 -1.572271 0.110605 -0.411001 3 6 0 -2.590058 0.966017 -0.118582 4 6 0 -3.428317 0.229433 0.685065 5 7 0 -2.887159 -1.013717 0.852525 6 7 0 -1.748521 -1.075887 0.200805 7 1 0 -4.361240 0.507454 1.154486 8 1 0 -2.608216 1.975703 -0.499931 9 6 0 0.908968 0.181903 -0.607293 10 6 0 1.575939 -1.051399 -0.621995 11 6 0 2.801228 -1.200928 0.029234 12 6 0 3.373908 -0.116800 0.703614 13 6 0 2.717926 1.116551 0.719848 14 6 0 1.491042 1.264194 0.065641 15 1 0 0.985336 2.227127 0.075196 16 1 0 3.161348 1.964729 1.234322 17 1 0 4.329081 -0.232931 1.208617 18 1 0 3.309679 -2.161126 0.010368 19 1 0 1.132998 -1.893733 -1.147282 20 1 0 -0.512956 -0.332093 -2.157411 21 1 0 -0.541920 1.369115 -1.676031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4458563 0.5339600 0.5027533 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 634.1885467422 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.79D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.015500 -0.001237 -0.003279 Ang= -1.82 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8947587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1720. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1705 101. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1720. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1373 207. Error on total polarization charges = 0.00824 SCF Done: E(RB3LYP) = -512.599313029 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001669659 0.000475257 0.000927470 2 7 0.000424366 -0.005103855 0.000480035 3 6 -0.001274794 0.003182905 -0.005308903 4 6 -0.002407900 0.002675011 0.001657804 5 7 -0.002363497 -0.002906139 0.001198123 6 7 0.006555159 0.001807632 -0.000088186 7 1 0.000400053 -0.000221194 -0.000686762 8 1 0.000959806 0.000469413 0.001552319 9 6 -0.001260289 -0.000114724 -0.000782078 10 6 0.001145432 -0.000976309 0.000067048 11 6 -0.000819597 -0.001344374 0.000142853 12 6 0.000713842 0.001208149 0.000041564 13 6 0.001570034 0.000435230 0.000418132 14 6 -0.001450591 0.000233957 -0.000391026 15 1 -0.000130638 0.000079496 0.000008180 16 1 0.000030918 0.000101637 0.000084618 17 1 0.000116684 0.000016373 0.000012674 18 1 0.000105514 -0.000115000 -0.000038319 19 1 -0.000153539 -0.000088011 -0.000008441 20 1 -0.000732176 -0.000126887 0.001022003 21 1 0.000240873 0.000311433 -0.000309109 ------------------------------------------------------------------- Cartesian Forces: Max 0.006555159 RMS 0.001632874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003857706 RMS 0.000908480 Search for a local minimum. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -8.54D-04 DEPred=-6.92D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 1.2249D+00 7.1781D-01 Trust test= 1.23D+00 RLast= 2.39D-01 DXMaxT set to 7.28D-01 ITU= 1 0 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00276 0.00940 0.01207 0.01557 Eigenvalues --- 0.01669 0.01754 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01777 0.02058 Eigenvalues --- 0.05113 0.05470 0.06099 0.09990 0.10631 Eigenvalues --- 0.13577 0.15990 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16005 0.21999 0.22000 0.22241 Eigenvalues --- 0.23121 0.23501 0.23732 0.25084 0.28388 Eigenvalues --- 0.30365 0.31321 0.34729 0.34812 0.34812 Eigenvalues --- 0.34813 0.34813 0.34814 0.34833 0.34856 Eigenvalues --- 0.34978 0.37852 0.38268 0.38506 0.38556 Eigenvalues --- 0.41715 0.41767 0.41789 0.41819 0.42957 Eigenvalues --- 0.46472 0.53063 RFO step: Lambda=-7.38173815D-04 EMin= 6.47854859D-04 Quartic linear search produced a step of 0.38546. Iteration 1 RMS(Cart)= 0.08725417 RMS(Int)= 0.00558342 Iteration 2 RMS(Cart)= 0.00979949 RMS(Int)= 0.00022759 Iteration 3 RMS(Cart)= 0.00008739 RMS(Int)= 0.00022128 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78750 -0.00098 -0.00130 -0.00393 -0.00522 2.78228 R2 2.86045 0.00030 0.00172 0.00152 0.00324 2.86368 R3 2.06849 -0.00084 -0.00179 -0.00153 -0.00332 2.06516 R4 2.06295 -0.00004 0.00018 -0.00106 -0.00087 2.06207 R5 2.57248 -0.00386 -0.00312 -0.00273 -0.00567 2.56681 R6 2.54457 -0.00020 0.00016 -0.00074 -0.00043 2.54414 R7 2.59869 0.00188 0.00174 0.00114 0.00284 2.60152 R8 2.03987 -0.00047 -0.00032 -0.00089 -0.00120 2.03867 R9 2.58162 -0.00278 -0.00201 -0.00222 -0.00444 2.57718 R10 2.04230 -0.00040 -0.00013 -0.00049 -0.00062 2.04168 R11 2.48202 -0.00076 -0.00256 0.00076 -0.00188 2.48014 R12 2.64973 -0.00142 -0.00106 -0.00119 -0.00225 2.64749 R13 2.64764 -0.00054 -0.00001 -0.00066 -0.00067 2.64697 R14 2.63736 -0.00012 0.00032 0.00008 0.00040 2.63776 R15 2.05420 -0.00015 0.00003 -0.00034 -0.00031 2.05389 R16 2.64432 -0.00171 -0.00126 -0.00160 -0.00287 2.64145 R17 2.05352 -0.00014 -0.00005 -0.00016 -0.00021 2.05330 R18 2.64003 -0.00027 0.00003 -0.00009 -0.00006 2.63997 R19 2.05353 -0.00012 -0.00004 -0.00019 -0.00023 2.05329 R20 2.64226 -0.00174 -0.00123 -0.00166 -0.00289 2.63937 R21 2.05339 -0.00011 -0.00003 -0.00013 -0.00016 2.05322 R22 2.05544 -0.00013 -0.00022 0.00012 -0.00010 2.05533 A1 1.96935 0.00107 -0.00020 -0.00121 -0.00148 1.96787 A2 1.88371 -0.00086 -0.00785 -0.00234 -0.01023 1.87348 A3 1.84697 -0.00006 0.00575 -0.00079 0.00496 1.85193 A4 1.94120 -0.00013 -0.00216 0.00235 0.00010 1.94130 A5 1.93389 -0.00028 0.00208 0.00128 0.00333 1.93722 A6 1.88420 0.00022 0.00279 0.00056 0.00339 1.88759 A7 2.22783 0.00250 0.00147 0.01493 0.01508 2.24291 A8 2.11751 -0.00129 0.00166 -0.01381 -0.01344 2.10407 A9 1.93717 -0.00122 -0.00086 0.00014 -0.00135 1.93583 A10 1.81801 0.00042 -0.00034 0.00100 0.00096 1.81897 A11 2.12287 0.00147 0.00878 0.00375 0.01238 2.13526 A12 2.34230 -0.00189 -0.00844 -0.00474 -0.01334 2.32896 A13 1.89398 0.00050 0.00056 -0.00099 -0.00052 1.89346 A14 2.26821 -0.00091 -0.00544 -0.00039 -0.00584 2.26238 A15 2.12092 0.00042 0.00486 0.00158 0.00643 2.12735 A16 1.90250 -0.00168 -0.00117 0.00062 -0.00069 1.90181 A17 1.87257 0.00206 0.00187 -0.00018 0.00201 1.87459 A18 2.10731 -0.00067 -0.00171 -0.00092 -0.00266 2.10465 A19 2.09659 0.00062 0.00154 0.00041 0.00192 2.09851 A20 2.07929 0.00005 0.00019 0.00051 0.00068 2.07997 A21 2.10244 -0.00003 -0.00005 -0.00043 -0.00048 2.10197 A22 2.08611 0.00011 0.00021 0.00056 0.00077 2.08688 A23 2.09463 -0.00008 -0.00016 -0.00013 -0.00029 2.09434 A24 2.09576 -0.00006 -0.00012 0.00004 -0.00008 2.09567 A25 2.09135 0.00002 0.00027 -0.00010 0.00017 2.09151 A26 2.09608 0.00005 -0.00015 0.00006 -0.00009 2.09600 A27 2.09141 -0.00005 0.00000 -0.00003 -0.00004 2.09137 A28 2.09543 0.00001 -0.00013 -0.00002 -0.00015 2.09529 A29 2.09633 0.00004 0.00013 0.00004 0.00018 2.09651 A30 2.09416 0.00017 0.00027 0.00022 0.00049 2.09465 A31 2.09787 -0.00008 -0.00018 -0.00007 -0.00024 2.09762 A32 2.09114 -0.00009 -0.00009 -0.00015 -0.00024 2.09090 A33 2.10330 -0.00007 -0.00028 -0.00031 -0.00058 2.10273 A34 2.08855 0.00010 0.00044 0.00031 0.00075 2.08930 A35 2.09132 -0.00003 -0.00016 0.00000 -0.00016 2.09116 D1 2.13723 0.00013 0.00999 -0.22358 -0.21360 1.92363 D2 -1.04755 -0.00049 0.04506 -0.18319 -0.13817 -1.18572 D3 -1.99392 0.00006 0.00132 -0.22308 -0.22168 -2.21560 D4 1.10449 -0.00056 0.03639 -0.18268 -0.14626 0.95823 D5 0.01970 -0.00012 0.00379 -0.22392 -0.22015 -0.20045 D6 3.11811 -0.00073 0.03885 -0.18353 -0.14472 2.97339 D7 1.61641 -0.00010 -0.00460 -0.00451 -0.00911 1.60730 D8 -1.52365 -0.00010 0.00064 0.00053 0.00117 -1.52248 D9 -0.50338 0.00035 0.00743 -0.00232 0.00510 -0.49828 D10 2.63974 0.00034 0.01267 0.00272 0.01538 2.65512 D11 -2.59932 0.00033 0.00395 -0.00545 -0.00149 -2.60082 D12 0.54380 0.00033 0.00919 -0.00040 0.00879 0.55259 D13 3.07640 0.00128 0.02956 0.04986 0.07985 -3.12693 D14 -0.06677 0.00063 0.02819 0.05272 0.08122 0.01445 D15 -0.02568 0.00186 -0.00266 0.01324 0.01062 -0.01506 D16 3.11433 0.00121 -0.00404 0.01610 0.01198 3.12632 D17 -3.07227 -0.00192 -0.03041 -0.05246 -0.08208 3.12884 D18 0.03270 -0.00236 -0.00054 -0.01779 -0.01845 0.01425 D19 0.00940 -0.00063 0.00484 -0.00397 0.00093 0.01033 D20 3.13794 -0.00053 0.00202 0.01349 0.01543 -3.12982 D21 -3.13032 0.00014 0.00651 -0.00737 -0.00070 -3.13102 D22 -0.00178 0.00024 0.00369 0.01008 0.01380 0.01202 D23 0.01014 -0.00079 -0.00546 -0.00671 -0.01227 -0.00214 D24 -3.11972 -0.00087 -0.00289 -0.02239 -0.02533 3.13814 D25 -0.02572 0.00189 0.00367 0.01472 0.01854 -0.00719 D26 -3.13592 0.00002 0.00373 0.00825 0.01196 -3.12397 D27 0.00795 -0.00000 0.00307 0.00677 0.00982 0.01777 D28 0.00415 0.00002 -0.00147 0.00325 0.00179 0.00594 D29 -3.13516 -0.00000 -0.00213 0.00177 -0.00035 -3.13551 D30 3.13491 -0.00002 -0.00383 -0.00668 -0.01053 3.12438 D31 -0.01077 0.00003 -0.00284 -0.00606 -0.00892 -0.01969 D32 -0.00518 -0.00002 0.00132 -0.00172 -0.00040 -0.00557 D33 3.13233 0.00003 0.00230 -0.00109 0.00122 3.13355 D34 0.00010 -0.00003 0.00029 -0.00230 -0.00201 -0.00191 D35 -3.14049 0.00003 0.00072 0.00024 0.00097 -3.13952 D36 3.13940 -0.00001 0.00095 -0.00081 0.00013 3.13953 D37 -0.00118 0.00005 0.00138 0.00173 0.00311 0.00193 D38 -0.00338 0.00004 0.00106 -0.00023 0.00083 -0.00255 D39 -3.13910 0.00002 -0.00014 0.00169 0.00155 -3.13755 D40 3.13720 -0.00002 0.00062 -0.00278 -0.00216 3.13505 D41 0.00148 -0.00004 -0.00058 -0.00086 -0.00144 0.00005 D42 0.00236 -0.00003 -0.00121 0.00176 0.00055 0.00291 D43 -3.13226 -0.00006 -0.00188 0.00011 -0.00177 -3.13404 D44 3.13808 -0.00002 -0.00001 -0.00016 -0.00017 3.13791 D45 0.00345 -0.00004 -0.00067 -0.00182 -0.00249 0.00096 D46 0.00195 0.00002 0.00002 -0.00078 -0.00077 0.00118 D47 -3.13556 -0.00003 -0.00097 -0.00140 -0.00239 -3.13794 D48 3.13660 0.00005 0.00068 0.00087 0.00155 3.13815 D49 -0.00090 -0.00000 -0.00031 0.00025 -0.00007 -0.00097 Item Value Threshold Converged? Maximum Force 0.003858 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.418050 0.001800 NO RMS Displacement 0.093582 0.001200 NO Predicted change in Energy=-5.315394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077765 0.199812 -0.075008 2 7 0 0.230460 0.300034 1.385938 3 6 0 0.757399 -0.610056 2.245614 4 6 0 0.635838 -0.017140 3.482095 5 7 0 0.039073 1.198639 3.321912 6 7 0 -0.211223 1.386323 2.047309 7 1 0 0.935469 -0.382262 4.453791 8 1 0 1.153740 -1.556540 1.912549 9 6 0 -1.368992 0.064447 -0.505116 10 6 0 -2.127518 1.198791 -0.822405 11 6 0 -3.465906 1.072038 -1.197948 12 6 0 -4.058692 -0.192213 -1.262080 13 6 0 -3.307305 -1.328482 -0.952326 14 6 0 -1.968360 -1.199552 -0.576340 15 1 0 -1.385449 -2.086636 -0.339178 16 1 0 -3.760245 -2.314572 -1.007056 17 1 0 -5.099491 -0.290779 -1.558093 18 1 0 -4.044602 1.958186 -1.443851 19 1 0 -1.667301 2.182267 -0.774805 20 1 0 0.539136 1.088651 -0.512499 21 1 0 0.659768 -0.670957 -0.381204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472320 0.000000 3 C 2.550113 1.358297 0.000000 4 C 3.607146 2.158427 1.376668 0.000000 5 N 3.540935 2.142922 2.223913 1.363784 0.000000 6 N 2.448582 1.346298 2.227798 2.178493 1.312435 7 H 4.645911 3.220914 2.227026 1.080409 2.141010 8 H 2.862320 2.139306 1.078819 2.258639 3.289346 9 C 1.515395 2.487937 3.541610 4.463614 4.232633 10 C 2.533739 3.353297 4.583384 5.257694 4.676481 11 C 3.818295 4.575541 5.702969 6.317707 5.721017 12 C 4.321238 5.064694 5.972707 6.676561 6.303898 13 C 3.816290 4.542612 5.221568 6.077178 5.987796 14 C 2.529068 3.306675 3.967454 4.964962 4.997747 15 H 2.727385 3.359074 3.667865 4.792760 5.121120 16 H 4.682005 5.337445 5.821885 6.690009 6.746661 17 H 5.407791 6.117577 6.990943 7.640182 7.241384 18 H 4.686099 5.388258 6.577783 7.076255 6.321852 19 H 2.732233 3.437020 4.774847 5.316299 4.545583 20 H 1.092838 2.078765 3.246603 4.145951 3.868445 21 H 1.091202 2.061534 2.629337 3.918307 4.194487 6 7 8 9 10 6 N 0.000000 7 H 3.199054 0.000000 8 H 3.246802 2.807932 0.000000 9 C 3.098816 5.486424 3.851867 0.000000 10 C 3.455808 6.302369 5.083155 1.400989 0.000000 11 C 4.606890 7.309531 6.158388 2.427407 1.395845 12 C 5.314776 7.592690 6.253727 2.805950 2.420256 13 C 5.094478 6.937043 5.306641 2.428437 2.792111 14 C 4.081398 5.865356 4.008680 1.400717 2.416180 15 H 4.374422 5.591431 3.434932 2.157536 3.402676 16 H 5.968361 7.456836 5.765931 3.410245 3.878610 17 H 6.301330 8.518912 7.262947 3.892501 3.404802 18 H 5.216323 8.066039 7.116283 3.409745 2.153623 19 H 3.273838 6.378827 5.399890 2.155663 1.086872 20 H 2.684077 5.194680 3.640828 2.165641 2.686859 21 H 3.299804 4.851446 2.507901 2.161490 3.385200 11 12 13 14 15 11 C 0.000000 12 C 1.397798 0.000000 13 C 2.418259 1.397010 0.000000 14 C 2.790906 2.419598 1.396697 0.000000 15 H 3.878531 3.403941 2.155059 1.087635 0.000000 16 H 3.404732 2.158360 1.086520 2.153982 2.477433 17 H 2.157677 1.086555 2.157710 3.404950 4.301740 18 H 1.086562 2.158114 3.404025 3.877456 4.965076 19 H 2.155606 3.405047 3.878980 3.400988 4.300319 20 H 4.063309 4.831408 4.564109 3.395215 3.717057 21 H 4.552613 4.823795 4.061550 2.687852 2.487735 16 17 18 19 20 16 H 0.000000 17 H 2.488566 0.000000 18 H 4.304429 2.486701 0.000000 19 H 4.965473 4.302258 2.479798 0.000000 20 H 5.505561 5.898322 4.757538 2.476523 0.000000 21 H 4.757067 5.890557 5.492969 3.702845 1.768618 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.422660 0.234680 -1.362769 2 7 0 -1.578272 0.075935 -0.464390 3 6 0 -2.478946 1.013582 -0.071229 4 6 0 -3.326245 0.334657 0.775151 5 7 0 -2.901589 -0.958091 0.866677 6 7 0 -1.835612 -1.111028 0.116484 7 1 0 -4.195493 0.689087 1.310007 8 1 0 -2.435953 2.035169 -0.415265 9 6 0 0.903152 0.127755 -0.636675 10 6 0 1.559425 -1.105299 -0.528728 11 6 0 2.770143 -1.204070 0.158870 12 6 0 3.338047 -0.068711 0.743919 13 6 0 2.692279 1.165376 0.635987 14 6 0 1.480671 1.262086 -0.052063 15 1 0 0.982416 2.225141 -0.137023 16 1 0 3.132025 2.052949 1.082488 17 1 0 4.282391 -0.145284 1.275852 18 1 0 3.271769 -2.164902 0.234956 19 1 0 1.119916 -1.988539 -0.984808 20 1 0 -0.509276 -0.526123 -2.142495 21 1 0 -0.534677 1.214463 -1.829887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3669290 0.5438185 0.5110681 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 635.2875602751 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.77D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999531 0.030349 -0.000070 0.004028 Ang= 3.51 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8989083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1719. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1724 950. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1719. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1720 89. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -512.599963258 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000825155 0.000222375 0.000318601 2 7 -0.000459904 -0.003018888 0.000225582 3 6 -0.000251566 0.001487458 -0.002521344 4 6 -0.001397012 0.001265757 0.000255314 5 7 0.000015022 0.000062428 0.001348878 6 7 0.002157794 0.000292571 0.000480095 7 1 -0.000148719 -0.000167956 -0.000174339 8 1 0.000590124 0.000091669 0.000329350 9 6 -0.000173677 -0.000179146 0.000002617 10 6 0.000581690 -0.000402859 0.000042522 11 6 -0.000294999 -0.000448654 -0.000162010 12 6 0.000163601 0.000467688 -0.000130550 13 6 0.000533826 0.000051884 0.000198843 14 6 -0.000556825 -0.000019038 -0.000111393 15 1 -0.000075177 0.000094185 -0.000054966 16 1 -0.000014716 0.000036808 0.000002574 17 1 0.000015982 -0.000048599 0.000049462 18 1 0.000077887 -0.000002729 0.000022196 19 1 -0.000082801 0.000018184 0.000075181 20 1 -0.000330438 0.000170199 0.000215971 21 1 0.000475063 0.000026664 -0.000412584 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018888 RMS 0.000715124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229803 RMS 0.000428806 Search for a local minimum. Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -6.50D-04 DEPred=-5.32D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 1.2249D+00 1.4343D+00 Trust test= 1.22D+00 RLast= 4.78D-01 DXMaxT set to 1.22D+00 ITU= 1 1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00274 0.00984 0.01267 0.01521 Eigenvalues --- 0.01675 0.01755 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01800 0.02179 Eigenvalues --- 0.05114 0.05262 0.06260 0.09942 0.10455 Eigenvalues --- 0.13543 0.15976 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16022 0.21951 0.22000 0.22008 Eigenvalues --- 0.23117 0.23489 0.23939 0.25028 0.28424 Eigenvalues --- 0.30103 0.31218 0.34778 0.34809 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34847 0.34849 Eigenvalues --- 0.34965 0.37873 0.38264 0.38510 0.38906 Eigenvalues --- 0.41378 0.41780 0.41791 0.41837 0.42886 Eigenvalues --- 0.43775 0.52601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-5.73300855D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.10918841 RMS(Int)= 0.06215335 Iteration 2 RMS(Cart)= 0.10062501 RMS(Int)= 0.01586862 Iteration 3 RMS(Cart)= 0.03063102 RMS(Int)= 0.00085331 Iteration 4 RMS(Cart)= 0.00082972 RMS(Int)= 0.00061923 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00061923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78228 -0.00001 -0.01044 0.00367 -0.00678 2.77550 R2 2.86368 -0.00011 0.00647 0.00001 0.00648 2.87016 R3 2.06516 -0.00009 -0.00665 0.00189 -0.00476 2.06041 R4 2.06207 0.00035 -0.00175 0.00202 0.00027 2.06234 R5 2.56681 -0.00223 -0.01134 0.00366 -0.00721 2.55960 R6 2.54414 0.00079 -0.00086 0.00328 0.00280 2.54693 R7 2.60152 0.00120 0.00567 -0.00114 0.00443 2.60595 R8 2.03867 0.00003 -0.00240 0.00215 -0.00025 2.03842 R9 2.57718 -0.00105 -0.00888 0.00547 -0.00392 2.57326 R10 2.04168 -0.00014 -0.00125 0.00079 -0.00046 2.04122 R11 2.48014 0.00011 -0.00376 0.00024 -0.00374 2.47640 R12 2.64749 -0.00056 -0.00449 0.00274 -0.00174 2.64574 R13 2.64697 -0.00005 -0.00134 0.00150 0.00016 2.64713 R14 2.63776 0.00006 0.00080 0.00008 0.00088 2.63865 R15 2.05389 -0.00002 -0.00063 0.00052 -0.00011 2.05378 R16 2.64145 -0.00050 -0.00574 0.00388 -0.00186 2.63959 R17 2.05330 -0.00005 -0.00042 0.00034 -0.00008 2.05323 R18 2.63997 -0.00000 -0.00013 0.00014 0.00000 2.63997 R19 2.05329 -0.00002 -0.00047 0.00040 -0.00007 2.05322 R20 2.63937 -0.00052 -0.00577 0.00414 -0.00164 2.63774 R21 2.05322 -0.00003 -0.00033 0.00031 -0.00002 2.05320 R22 2.05533 -0.00013 -0.00021 -0.00034 -0.00055 2.05479 A1 1.96787 0.00073 -0.00296 -0.00056 -0.00368 1.96420 A2 1.87348 -0.00038 -0.02045 -0.00318 -0.02372 1.84976 A3 1.85193 -0.00001 0.00992 0.00496 0.01488 1.86681 A4 1.94130 -0.00018 0.00020 -0.00149 -0.00156 1.93974 A5 1.93722 -0.00022 0.00666 0.00187 0.00846 1.94568 A6 1.88759 0.00004 0.00678 -0.00152 0.00536 1.89296 A7 2.24291 0.00064 0.03017 -0.01145 0.01517 2.25808 A8 2.10407 0.00003 -0.02687 0.01190 -0.01805 2.08602 A9 1.93583 -0.00066 -0.00269 0.00057 -0.00367 1.93216 A10 1.81897 0.00017 0.00191 -0.00304 -0.00034 1.81862 A11 2.13526 0.00035 0.02477 -0.00974 0.01463 2.14989 A12 2.32896 -0.00052 -0.02668 0.01278 -0.01429 2.31467 A13 1.89346 0.00072 -0.00104 0.00466 0.00344 1.89690 A14 2.26238 -0.00053 -0.01167 0.00161 -0.01009 2.25228 A15 2.12735 -0.00020 0.01285 -0.00625 0.00657 2.13392 A16 1.90181 -0.00140 -0.00138 -0.00418 -0.00586 1.89596 A17 1.87459 0.00118 0.00403 0.00161 0.00648 1.88107 A18 2.10465 -0.00044 -0.00532 0.00106 -0.00433 2.10031 A19 2.09851 0.00046 0.00384 -0.00007 0.00368 2.10219 A20 2.07997 -0.00003 0.00136 -0.00094 0.00039 2.08036 A21 2.10197 0.00004 -0.00096 0.00053 -0.00041 2.10155 A22 2.08688 0.00004 0.00153 -0.00102 0.00050 2.08738 A23 2.09434 -0.00008 -0.00057 0.00049 -0.00009 2.09425 A24 2.09567 -0.00001 -0.00017 0.00034 0.00017 2.09584 A25 2.09151 -0.00006 0.00033 -0.00024 0.00008 2.09160 A26 2.09600 0.00007 -0.00017 -0.00007 -0.00025 2.09574 A27 2.09137 -0.00006 -0.00007 -0.00009 -0.00017 2.09120 A28 2.09529 0.00008 -0.00029 0.00038 0.00009 2.09538 A29 2.09651 -0.00003 0.00036 -0.00026 0.00009 2.09660 A30 2.09465 0.00005 0.00098 -0.00061 0.00037 2.09502 A31 2.09762 -0.00005 -0.00049 0.00011 -0.00038 2.09724 A32 2.09090 0.00001 -0.00047 0.00048 0.00000 2.09091 A33 2.10273 0.00001 -0.00116 0.00079 -0.00035 2.10238 A34 2.08930 0.00001 0.00149 -0.00022 0.00126 2.09056 A35 2.09116 -0.00002 -0.00032 -0.00058 -0.00092 2.09024 D1 1.92363 -0.00001 -0.42720 -0.06566 -0.49273 1.43090 D2 -1.18572 -0.00047 -0.27634 -0.10952 -0.38616 -1.57188 D3 -2.21560 -0.00004 -0.44337 -0.07013 -0.51313 -2.72873 D4 0.95823 -0.00050 -0.29251 -0.11400 -0.40656 0.55167 D5 -0.20045 -0.00017 -0.44030 -0.07097 -0.51114 -0.71158 D6 2.97339 -0.00063 -0.28945 -0.11483 -0.40456 2.56882 D7 1.60730 -0.00002 -0.01822 -0.03961 -0.05783 1.54947 D8 -1.52248 -0.00012 0.00234 -0.04457 -0.04224 -1.56472 D9 -0.49828 0.00008 0.01020 -0.03404 -0.02382 -0.52211 D10 2.65512 -0.00002 0.03076 -0.03900 -0.00824 2.64688 D11 -2.60082 0.00031 -0.00299 -0.03237 -0.03536 -2.63617 D12 0.55259 0.00021 0.01757 -0.03733 -0.01977 0.53282 D13 -3.12693 0.00041 0.15970 -0.05776 0.10354 -3.02339 D14 0.01445 0.00010 0.16243 -0.06105 0.10259 0.11704 D15 -0.01506 0.00084 0.02123 -0.01712 0.00419 -0.01087 D16 3.12632 0.00053 0.02397 -0.02041 0.00324 3.12955 D17 3.12884 -0.00031 -0.16416 0.07147 -0.08988 3.03895 D18 0.01425 -0.00071 -0.03691 0.03498 -0.00230 0.01195 D19 0.01033 -0.00063 0.00185 -0.00641 -0.00438 0.00594 D20 -3.12982 -0.00034 0.03086 -0.02265 0.00784 -3.12198 D21 -3.13102 -0.00027 -0.00140 -0.00257 -0.00331 -3.13433 D22 0.01202 0.00002 0.02761 -0.01881 0.00892 0.02094 D23 -0.00214 0.00023 -0.02455 0.02815 0.00321 0.00107 D24 3.13814 -0.00003 -0.05065 0.04289 -0.00804 3.13010 D25 -0.00719 0.00029 0.03707 -0.03815 -0.00059 -0.00778 D26 -3.12397 -0.00015 0.02391 -0.01200 0.01186 -3.11211 D27 0.01777 -0.00013 0.01965 -0.00888 0.01072 0.02849 D28 0.00594 -0.00004 0.00357 -0.00709 -0.00351 0.00243 D29 -3.13551 -0.00002 -0.00069 -0.00396 -0.00465 -3.14016 D30 3.12438 0.00010 -0.02107 0.00694 -0.01419 3.11019 D31 -0.01969 0.00008 -0.01784 0.00272 -0.01517 -0.03486 D32 -0.00557 0.00000 -0.00079 0.00204 0.00125 -0.00432 D33 3.13355 -0.00002 0.00243 -0.00218 0.00027 3.13382 D34 -0.00191 0.00004 -0.00402 0.00675 0.00272 0.00081 D35 -3.13952 0.00002 0.00194 -0.00061 0.00133 -3.13819 D36 3.13953 0.00002 0.00026 0.00362 0.00386 -3.13979 D37 0.00193 -0.00000 0.00622 -0.00374 0.00247 0.00440 D38 -0.00255 0.00000 0.00167 -0.00131 0.00036 -0.00218 D39 -3.13755 -0.00004 0.00310 -0.00613 -0.00302 -3.14057 D40 3.13505 0.00002 -0.00431 0.00607 0.00176 3.13681 D41 0.00005 -0.00001 -0.00287 0.00125 -0.00163 -0.00158 D42 0.00291 -0.00004 0.00110 -0.00372 -0.00261 0.00030 D43 -3.13404 -0.00001 -0.00355 0.00132 -0.00223 -3.13627 D44 3.13791 -0.00000 -0.00034 0.00111 0.00078 3.13869 D45 0.00096 0.00003 -0.00499 0.00615 0.00116 0.00212 D46 0.00118 0.00004 -0.00154 0.00335 0.00180 0.00297 D47 -3.13794 0.00006 -0.00477 0.00757 0.00278 -3.13517 D48 3.13815 0.00001 0.00309 -0.00168 0.00142 3.13956 D49 -0.00097 0.00003 -0.00014 0.00255 0.00240 0.00142 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 1.311472 0.001800 NO RMS Displacement 0.232364 0.001200 NO Predicted change in Energy=-5.188684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147075 0.250326 -0.143010 2 7 0 0.341807 0.340780 1.309943 3 6 0 0.426327 -0.650583 2.229010 4 6 0 0.450951 0.010881 3.438772 5 7 0 0.373891 1.350209 3.205288 6 7 0 0.301706 1.546157 1.911577 7 1 0 0.529721 -0.397031 4.435851 8 1 0 0.459739 -1.696590 1.967645 9 6 0 -1.311892 0.070098 -0.524791 10 6 0 -2.131082 1.185963 -0.734452 11 6 0 -3.481134 1.022175 -1.051031 12 6 0 -4.024210 -0.260137 -1.159793 13 6 0 -3.212321 -1.378142 -0.953544 14 6 0 -1.862387 -1.212899 -0.639349 15 1 0 -1.233150 -2.086257 -0.485634 16 1 0 -3.627733 -2.378232 -1.041602 17 1 0 -5.074564 -0.387097 -1.407087 18 1 0 -4.107683 1.894580 -1.214957 19 1 0 -1.710467 2.184396 -0.648553 20 1 0 0.550921 1.174112 -0.558135 21 1 0 0.758052 -0.582711 -0.494849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468732 0.000000 3 C 2.552664 1.354484 0.000000 4 C 3.602615 2.157002 1.379009 0.000000 5 N 3.531612 2.147628 2.226889 1.361709 0.000000 6 N 2.434012 1.347778 2.223053 2.170639 1.310456 7 H 4.640199 3.217293 2.223764 1.080168 2.142759 8 H 2.888443 2.144145 1.078684 2.253831 3.289698 9 C 1.518824 2.484802 3.335297 4.338313 4.288827 10 C 2.532829 3.317991 4.323811 5.046138 4.671554 11 C 3.818920 4.544598 5.368895 6.053291 5.751962 12 C 4.323661 5.052010 5.607469 6.422407 6.402377 13 C 3.820264 4.550812 4.888532 5.885693 6.131941 14 C 2.534822 3.327481 3.712397 4.845642 5.133390 15 H 2.735331 3.405158 3.490604 4.757641 5.292899 16 H 4.686786 5.355375 5.487902 6.512854 6.924618 17 H 5.410150 6.103207 6.599275 7.360167 7.346965 18 H 4.685682 5.346717 6.236666 6.781347 6.318182 19 H 2.728857 3.383261 4.569831 5.109023 4.460101 20 H 1.090322 2.056182 3.333648 4.163936 3.771697 21 H 1.091345 2.069630 2.744823 3.989992 4.192227 6 7 8 9 10 6 N 0.000000 7 H 3.193733 0.000000 8 H 3.247080 2.790303 0.000000 9 C 3.273887 5.312035 3.531586 0.000000 10 C 3.612432 6.026423 4.724700 1.400065 0.000000 11 C 4.833371 6.943124 5.659908 2.426723 1.396312 12 C 5.604423 7.215834 5.652439 2.805165 2.419928 13 C 5.395260 6.634081 4.703060 2.427521 2.791364 14 C 4.336233 5.669698 3.524577 1.400803 2.415736 15 H 4.614850 5.493834 3.006042 2.158148 3.402295 16 H 6.289879 7.156260 5.121291 3.409476 3.877858 17 H 6.607214 8.096174 6.613025 3.891680 3.404562 18 H 5.416579 7.660851 6.624712 3.409034 2.154060 19 H 3.318200 6.126448 5.159102 2.155095 1.086814 20 H 2.509980 5.235344 3.824762 2.165648 2.687819 21 H 3.245183 4.939474 2.719116 2.170651 3.395984 11 12 13 14 15 11 C 0.000000 12 C 1.396812 0.000000 13 C 2.417289 1.397011 0.000000 14 C 2.790229 2.419111 1.395831 0.000000 15 H 3.877558 3.402825 2.153481 1.087346 0.000000 16 H 3.403578 2.158122 1.086508 2.153196 2.475555 17 H 2.156814 1.086516 2.157736 3.404329 4.300312 18 H 1.086520 2.157038 3.403046 3.876739 4.964062 19 H 2.155923 3.404484 3.878178 3.400702 4.300331 20 H 4.064911 4.832276 4.564246 3.395361 3.717281 21 H 4.566803 4.839032 4.075165 2.699022 2.495120 16 17 18 19 20 16 H 0.000000 17 H 2.488276 0.000000 18 H 4.303176 2.485522 0.000000 19 H 4.964672 4.301755 2.480213 0.000000 20 H 5.505818 5.899507 4.759526 2.478452 0.000000 21 H 4.770528 5.906763 5.507350 3.711346 1.770123 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.425259 0.029799 -1.419072 2 7 0 -1.584677 0.062795 -0.518053 3 6 0 -2.151101 1.117651 0.115250 4 6 0 -3.097359 0.548126 0.941024 5 7 0 -3.059017 -0.803622 0.781158 6 7 0 -2.135002 -1.094771 -0.101295 7 1 0 -3.791643 1.029730 1.613922 8 1 0 -1.853756 2.139827 -0.058821 9 6 0 0.894960 0.007934 -0.668491 10 6 0 1.470884 -1.209499 -0.285932 11 6 0 2.666639 -1.230180 0.434782 12 6 0 3.296738 -0.032378 0.780227 13 6 0 2.728628 1.186070 0.400392 14 6 0 1.534419 1.205132 -0.321996 15 1 0 1.099296 2.155851 -0.620531 16 1 0 3.216545 2.121000 0.661818 17 1 0 4.227676 -0.049000 1.340223 18 1 0 3.107087 -2.180332 0.724166 19 1 0 0.981011 -2.142314 -0.552475 20 1 0 -0.545138 -0.865335 -2.029945 21 1 0 -0.501498 0.903838 -2.068130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2837678 0.5544293 0.5205654 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 636.5040016513 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998338 0.053997 -0.001483 0.020086 Ang= 6.61 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1220 282. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1240 254. Error on total polarization charges = 0.00820 SCF Done: E(RB3LYP) = -512.600349703 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000969697 -0.001347544 -0.000292305 2 7 -0.002130116 0.000922140 0.000363002 3 6 -0.000060710 -0.000125866 0.001576285 4 6 0.000434596 -0.001634761 -0.000324895 5 7 0.000759738 -0.000558489 0.000636728 6 7 -0.000142018 0.002833369 -0.000769404 7 1 -0.000137369 0.000333492 0.000349473 8 1 0.000341837 0.000021081 -0.000522035 9 6 0.001326483 -0.000704452 0.000915983 10 6 -0.000200847 -0.000023655 -0.000065287 11 6 0.000204074 0.000337433 -0.000052948 12 6 -0.000111727 -0.000146437 0.000032983 13 6 -0.000203464 -0.000142415 -0.000255922 14 6 0.000205107 0.000208923 -0.000223142 15 1 -0.000027726 -0.000106275 -0.000132238 16 1 -0.000002080 0.000019559 -0.000012495 17 1 0.000024805 -0.000072672 -0.000025394 18 1 0.000106279 0.000064626 0.000012039 19 1 -0.000017585 0.000189940 0.000082485 20 1 0.000529854 0.000627315 -0.000261571 21 1 0.000070566 -0.000695310 -0.001031342 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833369 RMS 0.000694595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644621 RMS 0.000491347 Search for a local minimum. Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -3.86D-04 DEPred=-5.19D-04 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 2.0600D+00 3.4016D+00 Trust test= 7.45D-01 RLast= 1.13D+00 DXMaxT set to 2.06D+00 ITU= 1 1 1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00331 0.01036 0.01334 0.01491 Eigenvalues --- 0.01679 0.01756 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01769 0.01803 0.02085 Eigenvalues --- 0.05023 0.05294 0.06313 0.09882 0.10678 Eigenvalues --- 0.13562 0.15969 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16021 0.21849 0.22002 0.22005 Eigenvalues --- 0.23313 0.23577 0.23891 0.24989 0.28554 Eigenvalues --- 0.30410 0.31098 0.34788 0.34807 0.34813 Eigenvalues --- 0.34813 0.34815 0.34818 0.34838 0.34849 Eigenvalues --- 0.35030 0.37998 0.38271 0.38509 0.38919 Eigenvalues --- 0.41480 0.41779 0.41792 0.41816 0.42792 Eigenvalues --- 0.44251 0.52899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-3.40645670D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83941 0.49466 -0.33407 Iteration 1 RMS(Cart)= 0.04856380 RMS(Int)= 0.00055950 Iteration 2 RMS(Cart)= 0.00086740 RMS(Int)= 0.00019028 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00019028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77550 0.00127 -0.00066 0.00329 0.00263 2.77813 R2 2.87016 -0.00127 0.00004 -0.00318 -0.00314 2.86703 R3 2.06041 0.00083 -0.00035 0.00156 0.00121 2.06162 R4 2.06234 0.00090 -0.00034 0.00224 0.00191 2.06425 R5 2.55960 0.00103 -0.00074 0.00131 0.00073 2.56033 R6 2.54693 0.00164 -0.00059 0.00303 0.00255 2.54948 R7 2.60595 -0.00074 0.00024 -0.00120 -0.00100 2.60495 R8 2.03842 0.00012 -0.00036 0.00044 0.00008 2.03849 R9 2.57326 0.00067 -0.00085 0.00168 0.00066 2.57391 R10 2.04122 0.00019 -0.00013 0.00028 0.00014 2.04137 R11 2.47640 0.00132 -0.00003 0.00243 0.00233 2.47873 R12 2.64574 0.00022 -0.00047 0.00047 0.00001 2.64575 R13 2.64713 0.00003 -0.00025 0.00014 -0.00010 2.64703 R14 2.63865 -0.00024 -0.00001 -0.00039 -0.00040 2.63824 R15 2.05378 0.00017 -0.00009 0.00041 0.00032 2.05411 R16 2.63959 0.00029 -0.00066 0.00067 0.00000 2.63960 R17 2.05323 -0.00001 -0.00006 -0.00002 -0.00008 2.05315 R18 2.63997 0.00006 -0.00002 0.00008 0.00005 2.64002 R19 2.05322 -0.00001 -0.00007 -0.00001 -0.00007 2.05314 R20 2.63774 0.00028 -0.00070 0.00065 -0.00005 2.63769 R21 2.05320 -0.00002 -0.00005 -0.00003 -0.00008 2.05312 R22 2.05479 0.00005 0.00005 0.00000 0.00006 2.05484 A1 1.96420 0.00087 0.00010 0.00353 0.00359 1.96779 A2 1.84976 -0.00077 0.00039 -0.00637 -0.00597 1.84378 A3 1.86681 0.00077 -0.00073 0.00895 0.00821 1.87502 A4 1.93974 0.00001 0.00028 -0.00203 -0.00178 1.93795 A5 1.94568 -0.00087 -0.00025 -0.00159 -0.00188 1.94380 A6 1.89296 0.00000 0.00027 -0.00251 -0.00223 1.89073 A7 2.25808 -0.00102 0.00260 -0.00148 0.00001 2.25809 A8 2.08602 0.00085 -0.00159 0.00591 0.00329 2.08930 A9 1.93216 0.00024 0.00014 0.00082 0.00044 1.93260 A10 1.81862 0.00048 0.00037 0.00017 0.00079 1.81941 A11 2.14989 -0.00074 0.00179 -0.00523 -0.00359 2.14630 A12 2.31467 0.00027 -0.00216 0.00507 0.00277 2.31744 A13 1.89690 -0.00027 -0.00073 0.00054 -0.00024 1.89666 A14 2.25228 0.00059 -0.00033 0.00334 0.00300 2.25528 A15 2.13392 -0.00032 0.00109 -0.00390 -0.00282 2.13110 A16 1.89596 0.00102 0.00071 0.00062 0.00124 1.89719 A17 1.88107 -0.00146 -0.00037 -0.00207 -0.00216 1.87891 A18 2.10031 -0.00066 -0.00019 -0.00158 -0.00181 2.09850 A19 2.10219 0.00071 0.00005 0.00219 0.00219 2.10439 A20 2.08036 -0.00004 0.00016 -0.00031 -0.00016 2.08020 A21 2.10155 0.00014 -0.00009 0.00046 0.00037 2.10193 A22 2.08738 0.00000 0.00018 0.00003 0.00020 2.08758 A23 2.09425 -0.00015 -0.00008 -0.00049 -0.00057 2.09368 A24 2.09584 -0.00005 -0.00006 -0.00016 -0.00022 2.09562 A25 2.09160 -0.00010 0.00004 -0.00048 -0.00044 2.09116 A26 2.09574 0.00015 0.00001 0.00064 0.00065 2.09640 A27 2.09120 0.00000 0.00002 -0.00003 -0.00002 2.09119 A28 2.09538 0.00008 -0.00006 0.00038 0.00032 2.09570 A29 2.09660 -0.00008 0.00004 -0.00036 -0.00031 2.09629 A30 2.09502 -0.00000 0.00010 0.00001 0.00012 2.09514 A31 2.09724 -0.00001 -0.00002 -0.00007 -0.00009 2.09715 A32 2.09091 0.00001 -0.00008 0.00006 -0.00002 2.09088 A33 2.10238 -0.00005 -0.00014 0.00003 -0.00010 2.10228 A34 2.09056 0.00014 0.00005 0.00038 0.00042 2.09098 A35 2.09024 -0.00009 0.00009 -0.00042 -0.00034 2.08990 D1 1.43090 0.00034 0.00777 0.01980 0.02763 1.45853 D2 -1.57188 -0.00032 0.01585 -0.03270 -0.01691 -1.58880 D3 -2.72873 0.00036 0.00835 0.01515 0.02359 -2.70515 D4 0.55167 -0.00030 0.01643 -0.03735 -0.02096 0.53071 D5 -0.71158 0.00035 0.00854 0.01340 0.02197 -0.68961 D6 2.56882 -0.00030 0.01662 -0.03910 -0.02258 2.54625 D7 1.54947 -0.00059 0.00624 -0.06404 -0.05780 1.49168 D8 -1.56472 -0.00087 0.00717 -0.07713 -0.06995 -1.63467 D9 -0.52211 -0.00020 0.00553 -0.05691 -0.05137 -0.57348 D10 2.64688 -0.00048 0.00646 -0.06999 -0.06353 2.58336 D11 -2.63617 0.00039 0.00518 -0.05120 -0.04602 -2.68219 D12 0.53282 0.00011 0.00611 -0.06428 -0.05818 0.47464 D13 -3.02339 -0.00073 0.01005 -0.04234 -0.03184 -3.05523 D14 0.11704 -0.00041 0.01066 -0.03420 -0.02321 0.09383 D15 -0.01087 -0.00007 0.00287 0.00683 0.00972 -0.00116 D16 3.12955 0.00025 0.00348 0.01498 0.01835 -3.13528 D17 3.03895 0.00058 -0.01299 0.03737 0.02512 3.06408 D18 0.01195 0.00014 -0.00580 -0.00570 -0.01160 0.00035 D19 0.00594 -0.00004 0.00101 -0.00549 -0.00442 0.00152 D20 -3.12198 0.00009 0.00390 -0.00392 -0.00011 -3.12209 D21 -3.13433 -0.00041 0.00030 -0.01475 -0.01428 3.13458 D22 0.02094 -0.00028 0.00318 -0.01318 -0.00997 0.01097 D23 0.00107 0.00013 -0.00462 0.00228 -0.00245 -0.00138 D24 3.13010 0.00002 -0.00717 0.00090 -0.00633 3.12377 D25 -0.00778 -0.00017 0.00629 0.00200 0.00841 0.00064 D26 -3.11211 -0.00026 0.00209 -0.01128 -0.00919 -3.12130 D27 0.02849 -0.00025 0.00156 -0.01132 -0.00976 0.01873 D28 0.00243 0.00003 0.00116 0.00168 0.00284 0.00526 D29 -3.14016 0.00004 0.00063 0.00164 0.00227 -3.13789 D30 3.11019 0.00028 -0.00124 0.01187 0.01063 3.12082 D31 -0.03486 0.00013 -0.00054 0.00689 0.00634 -0.02852 D32 -0.00432 0.00001 -0.00033 -0.00104 -0.00137 -0.00569 D33 3.13382 -0.00014 0.00036 -0.00603 -0.00566 3.12816 D34 0.00081 -0.00003 -0.00111 -0.00114 -0.00225 -0.00144 D35 -3.13819 0.00000 0.00011 -0.00046 -0.00035 -3.13854 D36 -3.13979 -0.00004 -0.00058 -0.00110 -0.00168 -3.14147 D37 0.00440 -0.00001 0.00064 -0.00042 0.00022 0.00462 D38 -0.00218 -0.00001 0.00022 -0.00005 0.00017 -0.00202 D39 -3.14057 0.00004 0.00100 0.00094 0.00194 -3.13863 D40 3.13681 -0.00004 -0.00100 -0.00074 -0.00174 3.13507 D41 -0.00158 0.00001 -0.00022 0.00025 0.00003 -0.00155 D42 0.00030 0.00004 0.00060 0.00068 0.00129 0.00159 D43 -3.13627 0.00005 -0.00023 0.00195 0.00171 -3.13455 D44 3.13869 -0.00000 -0.00018 -0.00030 -0.00048 3.13820 D45 0.00212 0.00001 -0.00102 0.00096 -0.00006 0.00206 D46 0.00297 -0.00004 -0.00055 -0.00013 -0.00068 0.00230 D47 -3.13517 0.00011 -0.00124 0.00485 0.00361 -3.13156 D48 3.13956 -0.00005 0.00029 -0.00139 -0.00110 3.13846 D49 0.00142 0.00010 -0.00041 0.00359 0.00318 0.00460 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.202005 0.001800 NO RMS Displacement 0.048499 0.001200 NO Predicted change in Energy=-1.680097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134603 0.216535 -0.131008 2 7 0 0.327510 0.340021 1.321164 3 6 0 0.424232 -0.630971 2.261106 4 6 0 0.482181 0.056667 3.454425 5 7 0 0.417284 1.391629 3.192009 6 7 0 0.323819 1.561171 1.894687 7 1 0 0.579868 -0.326734 4.459606 8 1 0 0.450035 -1.681881 2.019098 9 6 0 -1.322952 0.048026 -0.516921 10 6 0 -2.140677 1.171143 -0.690501 11 6 0 -3.488438 1.020149 -1.021913 12 6 0 -4.030376 -0.256940 -1.184504 13 6 0 -3.219473 -1.382137 -1.016940 14 6 0 -1.872066 -1.229453 -0.686100 15 1 0 -1.243124 -2.108318 -0.566045 16 1 0 -3.633651 -2.377906 -1.148498 17 1 0 -5.078565 -0.374464 -1.445120 18 1 0 -4.113201 1.898698 -1.157034 19 1 0 -1.720859 2.165810 -0.564298 20 1 0 0.550822 1.128425 -0.561612 21 1 0 0.736593 -0.629470 -0.470302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470124 0.000000 3 C 2.554283 1.354870 0.000000 4 C 3.605787 2.157549 1.378483 0.000000 5 N 3.535986 2.148023 2.226553 1.362057 0.000000 6 N 2.438707 1.349129 2.224822 2.172877 1.311688 7 H 4.644044 3.218395 2.224901 1.080244 2.141497 8 H 2.885557 2.142478 1.078724 2.254717 3.289872 9 C 1.517165 2.487537 3.351286 4.362358 4.311595 10 C 2.530060 3.290821 4.305619 5.030095 4.654639 11 C 3.816534 4.529243 5.367811 6.060670 5.757586 12 C 4.322162 5.062204 5.644082 6.479289 6.453939 13 C 3.819745 4.584065 4.958470 5.980427 6.215709 14 C 2.534902 3.366080 3.783806 4.933613 5.210655 15 H 2.737213 3.467393 3.599363 4.881396 5.397181 16 H 4.686805 5.401588 5.580644 6.637327 7.032742 17 H 5.408631 6.114611 6.639479 7.423834 7.404486 18 H 4.682546 5.318915 6.218617 6.765809 6.300523 19 H 2.725830 3.329307 4.517334 5.044998 4.390997 20 H 1.090964 2.053362 3.328549 4.157155 3.765207 21 H 1.092354 2.077645 2.749211 3.992367 4.195155 6 7 8 9 10 6 N 0.000000 7 H 3.195083 0.000000 8 H 3.247891 2.794523 0.000000 9 C 3.288968 5.341066 3.545060 0.000000 10 C 3.592918 6.014033 4.710993 1.400070 0.000000 11 C 4.830379 6.957891 5.662180 2.426803 1.396099 12 C 5.634355 7.288017 5.689254 2.805142 2.419591 13 C 5.449363 6.748438 4.772071 2.427381 2.790986 14 C 4.389756 5.771063 3.593736 1.400750 2.415581 15 H 4.687821 5.635114 3.119551 2.158380 3.402346 16 H 6.359156 7.308342 5.214844 3.409305 3.877432 17 H 6.639785 8.178382 6.653988 3.891617 3.404341 18 H 5.395746 7.650104 6.612978 3.408845 2.153565 19 H 3.254674 6.061825 5.117757 2.155362 1.086986 20 H 2.504437 5.227902 3.816811 2.163397 2.694922 21 H 3.249994 4.941680 2.717866 2.168617 3.401379 11 12 13 14 15 11 C 0.000000 12 C 1.396814 0.000000 13 C 2.417302 1.397037 0.000000 14 C 2.790366 2.419193 1.395806 0.000000 15 H 3.877700 3.402774 2.153277 1.087375 0.000000 16 H 3.403511 2.158051 1.086465 2.153122 2.475186 17 H 2.156978 1.086477 2.157537 3.404226 4.299957 18 H 1.086478 2.157403 3.403271 3.876828 4.964150 19 H 2.155524 3.404151 3.877971 3.400811 4.300745 20 H 4.066844 4.826448 4.552512 3.383116 3.700645 21 H 4.569071 4.834549 4.063961 2.685452 2.472942 16 17 18 19 20 16 H 0.000000 17 H 2.487878 0.000000 18 H 4.303414 2.486400 0.000000 19 H 4.964415 4.301515 2.479110 0.000000 20 H 5.490774 5.893153 4.764552 2.497340 0.000000 21 H 4.755629 5.901810 5.512145 3.723103 1.770041 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.418844 0.142975 -1.393064 2 7 0 -1.580790 0.106436 -0.493169 3 6 0 -2.163066 1.114333 0.200208 4 6 0 -3.130594 0.489997 0.958040 5 7 0 -3.093113 -0.846477 0.697981 6 7 0 -2.150639 -1.076900 -0.184727 7 1 0 -3.842693 0.921143 1.646485 8 1 0 -1.863279 2.145703 0.099961 9 6 0 0.901291 0.057237 -0.650310 10 6 0 1.438361 -1.189798 -0.308762 11 6 0 2.640709 -1.272891 0.395899 12 6 0 3.318112 -0.108129 0.764062 13 6 0 2.790327 1.139623 0.423077 14 6 0 1.588385 1.220970 -0.281899 15 1 0 1.186790 2.194436 -0.552955 16 1 0 3.315919 2.048997 0.700921 17 1 0 4.255214 -0.172767 1.310042 18 1 0 3.049863 -2.245921 0.653273 19 1 0 0.912667 -2.097366 -0.594249 20 1 0 -0.543594 -0.704182 -2.069055 21 1 0 -0.487189 1.062643 -1.978536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3166328 0.5484826 0.5138011 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 635.6209214591 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999597 -0.028145 0.000748 0.003752 Ang= -3.26 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9135075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1723 583. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1739. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-14 for 1105 1082. Error on total polarization charges = 0.00824 SCF Done: E(RB3LYP) = -512.600550770 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000235992 -0.000291914 -0.000027189 2 7 -0.000011851 0.000437242 0.000092896 3 6 -0.000329718 -0.000016649 0.000557199 4 6 0.000478530 -0.000640566 -0.000089737 5 7 0.001066173 -0.000291104 -0.000293179 6 7 -0.001311235 0.001029686 -0.000054719 7 1 -0.000273489 0.000125461 0.000193977 8 1 -0.000173801 -0.000082874 -0.000287527 9 6 0.000797134 -0.000924264 0.000345112 10 6 -0.000527740 0.000268284 0.000106536 11 6 0.000320606 0.000416171 0.000016219 12 6 -0.000101524 -0.000411155 -0.000010387 13 6 -0.000474798 0.000007055 -0.000240379 14 6 0.000446475 0.000220485 -0.000218103 15 1 0.000058742 0.000022090 0.000074371 16 1 -0.000019805 -0.000003840 0.000001783 17 1 -0.000014729 -0.000047176 -0.000004786 18 1 0.000030379 0.000045775 0.000007099 19 1 0.000011378 0.000049761 0.000108048 20 1 0.000398076 0.000322296 -0.000400589 21 1 -0.000132810 -0.000234764 0.000123353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311235 RMS 0.000384046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725550 RMS 0.000245162 Search for a local minimum. Step number 12 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -2.01D-04 DEPred=-1.68D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 3.4645D+00 4.9560D-01 Trust test= 1.20D+00 RLast= 1.65D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00223 0.00961 0.01247 0.01658 Eigenvalues --- 0.01677 0.01753 0.01762 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01781 0.01847 0.02100 Eigenvalues --- 0.05222 0.05957 0.06311 0.09985 0.10473 Eigenvalues --- 0.13809 0.15968 0.15999 0.16000 0.16000 Eigenvalues --- 0.16016 0.16065 0.21919 0.22002 0.22005 Eigenvalues --- 0.23070 0.23477 0.23907 0.25003 0.28419 Eigenvalues --- 0.30288 0.31571 0.34771 0.34811 0.34813 Eigenvalues --- 0.34813 0.34814 0.34825 0.34842 0.34899 Eigenvalues --- 0.35066 0.38060 0.38278 0.38515 0.38890 Eigenvalues --- 0.41389 0.41786 0.41795 0.41875 0.43106 Eigenvalues --- 0.44082 0.53095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-3.79049547D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.43306 -1.49731 0.93037 Iteration 1 RMS(Cart)= 0.17029171 RMS(Int)= 0.01230830 Iteration 2 RMS(Cart)= 0.02712012 RMS(Int)= 0.00025959 Iteration 3 RMS(Cart)= 0.00033315 RMS(Int)= 0.00019503 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00019503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77813 0.00008 0.00628 -0.00480 0.00148 2.77961 R2 2.86703 -0.00050 -0.00561 -0.00018 -0.00579 2.86124 R3 2.06162 0.00058 0.00282 0.00072 0.00354 2.06516 R4 2.06425 0.00007 0.00478 -0.00282 0.00196 2.06621 R5 2.56033 0.00028 0.00265 -0.00064 0.00196 2.56229 R6 2.54948 0.00046 0.00709 -0.00319 0.00387 2.55335 R7 2.60495 -0.00034 -0.00212 0.00057 -0.00154 2.60342 R8 2.03849 0.00014 0.00113 -0.00077 0.00036 2.03886 R9 2.57391 0.00028 0.00322 -0.00163 0.00164 2.57555 R10 2.04137 0.00011 0.00061 -0.00030 0.00031 2.04168 R11 2.47873 0.00018 0.00429 -0.00182 0.00249 2.48122 R12 2.64575 0.00046 0.00112 0.00106 0.00218 2.64793 R13 2.64703 -0.00016 0.00052 -0.00190 -0.00138 2.64565 R14 2.63824 -0.00018 -0.00068 -0.00100 -0.00168 2.63656 R15 2.05411 0.00006 0.00088 -0.00024 0.00064 2.05474 R16 2.63960 0.00045 0.00162 0.00003 0.00165 2.64124 R17 2.05315 0.00002 -0.00001 -0.00004 -0.00005 2.05310 R18 2.64002 -0.00007 0.00016 -0.00096 -0.00080 2.63921 R19 2.05314 0.00002 0.00003 -0.00006 -0.00003 2.05311 R20 2.63769 0.00049 0.00166 0.00019 0.00185 2.63954 R21 2.05312 0.00001 -0.00002 -0.00009 -0.00011 2.05301 R22 2.05484 0.00002 -0.00010 0.00030 0.00020 2.05504 A1 1.96779 0.00030 0.00648 -0.00106 0.00540 1.97320 A2 1.84378 -0.00014 -0.01588 0.00514 -0.01068 1.83310 A3 1.87502 0.00001 0.02025 -0.00992 0.01031 1.88533 A4 1.93795 0.00012 -0.00454 0.00699 0.00253 1.94048 A5 1.94380 -0.00031 -0.00205 -0.00371 -0.00588 1.93792 A6 1.89073 0.00003 -0.00457 0.00267 -0.00186 1.88887 A7 2.25809 -0.00072 -0.00542 0.00362 -0.00139 2.25670 A8 2.08930 0.00043 0.00884 -0.00424 0.00497 2.09428 A9 1.93260 0.00029 0.00006 -0.00075 -0.00048 1.93212 A10 1.81941 0.00008 0.00050 0.00133 0.00173 1.82115 A11 2.14630 -0.00032 -0.01040 0.00026 -0.01013 2.13616 A12 2.31744 0.00024 0.00985 -0.00151 0.00834 2.32578 A13 1.89666 -0.00023 0.00196 -0.00282 -0.00087 1.89579 A14 2.25528 0.00031 0.00571 0.00229 0.00795 2.26323 A15 2.13110 -0.00008 -0.00790 0.00098 -0.00697 2.12413 A16 1.89719 0.00059 -0.00021 0.00192 0.00177 1.89896 A17 1.87891 -0.00073 -0.00251 0.00027 -0.00231 1.87660 A18 2.09850 -0.00015 -0.00361 0.00066 -0.00298 2.09552 A19 2.10439 0.00018 0.00469 -0.00092 0.00374 2.10813 A20 2.08020 -0.00003 -0.00073 0.00006 -0.00068 2.07952 A21 2.10193 0.00006 0.00096 -0.00002 0.00094 2.10287 A22 2.08758 -0.00004 -0.00003 -0.00053 -0.00056 2.08701 A23 2.09368 -0.00002 -0.00093 0.00054 -0.00039 2.09328 A24 2.09562 -0.00002 -0.00026 -0.00021 -0.00047 2.09515 A25 2.09116 -0.00004 -0.00099 0.00032 -0.00066 2.09050 A26 2.09640 0.00006 0.00125 -0.00013 0.00112 2.09751 A27 2.09119 -0.00000 -0.00010 0.00006 -0.00004 2.09114 A28 2.09570 0.00005 0.00083 -0.00025 0.00058 2.09628 A29 2.09629 -0.00004 -0.00074 0.00020 -0.00054 2.09575 A30 2.09514 -0.00001 -0.00001 0.00019 0.00018 2.09532 A31 2.09715 -0.00001 -0.00018 0.00012 -0.00006 2.09709 A32 2.09088 0.00002 0.00017 -0.00027 -0.00010 2.09078 A33 2.10228 0.00001 0.00014 -0.00005 0.00008 2.10236 A34 2.09098 -0.00008 0.00086 -0.00131 -0.00046 2.09052 A35 2.08990 0.00007 -0.00104 0.00141 0.00036 2.09026 D1 1.45853 -0.00016 -0.02536 -0.06567 -0.09099 1.36754 D2 -1.58880 -0.00025 -0.12421 -0.04546 -0.16954 -1.75833 D3 -2.70515 0.00007 -0.03750 -0.05426 -0.09182 -2.79697 D4 0.53071 -0.00001 -0.13635 -0.03406 -0.17038 0.36033 D5 -0.68961 0.00004 -0.04102 -0.05330 -0.09443 -0.78404 D6 2.54625 -0.00004 -0.13987 -0.03309 -0.17298 2.37326 D7 1.49168 -0.00017 -0.13991 -0.09150 -0.23139 1.26029 D8 -1.63467 -0.00025 -0.16494 -0.07594 -0.24087 -1.87554 D9 -0.57348 -0.00028 -0.12100 -0.10211 -0.22311 -0.79659 D10 2.58336 -0.00035 -0.14603 -0.08656 -0.23259 2.35076 D11 -2.68219 -0.00018 -0.11070 -0.10776 -0.21847 -2.90066 D12 0.47464 -0.00026 -0.13573 -0.09221 -0.22796 0.24669 D13 -3.05523 -0.00049 -0.07926 0.00845 -0.07155 -3.12678 D14 0.09383 -0.00033 -0.06381 -0.00140 -0.06592 0.02791 D15 -0.00116 -0.00040 0.01193 -0.01049 0.00143 0.00027 D16 -3.13528 -0.00024 0.02738 -0.02034 0.00706 -3.12823 D17 3.06408 0.00058 0.07565 -0.02035 0.05385 3.11793 D18 0.00035 0.00056 -0.00733 -0.00392 -0.01102 -0.01066 D19 0.00152 0.00010 -0.01219 0.02068 0.00839 0.00991 D20 -3.12209 0.00002 -0.01014 -0.00862 -0.01861 -3.14070 D21 3.13458 -0.00009 -0.02978 0.03195 0.00174 3.13632 D22 0.01097 -0.00017 -0.02773 0.00265 -0.02526 -0.01430 D23 -0.00138 0.00024 0.00834 -0.02408 -0.01555 -0.01693 D24 3.12377 0.00032 0.00634 0.00274 0.00905 3.13282 D25 0.00064 -0.00048 -0.00076 0.01713 0.01611 0.01674 D26 -3.12130 -0.00010 -0.02278 0.01276 -0.00994 -3.13124 D27 0.01873 -0.00011 -0.02258 0.00809 -0.01443 0.00431 D28 0.00526 -0.00003 0.00202 -0.00259 -0.00057 0.00469 D29 -3.13789 -0.00004 0.00222 -0.00726 -0.00506 3.14024 D30 3.12082 0.00011 0.02301 -0.00912 0.01397 3.13479 D31 -0.02852 0.00009 0.01238 -0.00165 0.01079 -0.01773 D32 -0.00569 0.00004 -0.00167 0.00627 0.00460 -0.00110 D33 3.12816 0.00002 -0.01230 0.01373 0.00141 3.12957 D34 -0.00144 0.00001 -0.00108 -0.00243 -0.00350 -0.00494 D35 -3.13854 0.00000 -0.00084 0.00074 -0.00011 -3.13865 D36 -3.14147 0.00002 -0.00129 0.00226 0.00100 -3.14046 D37 0.00462 0.00001 -0.00105 0.00543 0.00439 0.00901 D38 -0.00202 0.00000 -0.00023 0.00380 0.00356 0.00155 D39 -3.13863 -0.00000 0.00072 0.00236 0.00308 -3.13555 D40 3.13507 0.00001 -0.00048 0.00063 0.00016 3.13522 D41 -0.00155 0.00000 0.00048 -0.00081 -0.00033 -0.00188 D42 0.00159 0.00001 0.00058 -0.00013 0.00044 0.00203 D43 -3.13455 -0.00001 0.00381 -0.00677 -0.00295 -3.13751 D44 3.13820 0.00001 -0.00037 0.00130 0.00092 3.13913 D45 0.00206 -0.00001 0.00286 -0.00534 -0.00247 -0.00041 D46 0.00230 -0.00003 0.00038 -0.00494 -0.00454 -0.00225 D47 -3.13156 -0.00001 0.01101 -0.01238 -0.00135 -3.13291 D48 3.13846 -0.00001 -0.00284 0.00168 -0.00116 3.13729 D49 0.00460 0.00001 0.00778 -0.00577 0.00203 0.00663 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.664795 0.001800 NO RMS Displacement 0.191868 0.001200 NO Predicted change in Energy=-2.465678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131403 0.121472 -0.119975 2 7 0 0.322359 0.348877 1.320648 3 6 0 0.282506 -0.540673 2.343192 4 6 0 0.509071 0.221885 3.467978 5 7 0 0.661544 1.522094 3.088805 6 7 0 0.560776 1.596349 1.781779 7 1 0 0.563032 -0.077265 4.504742 8 1 0 0.115778 -1.594969 2.185963 9 6 0 -1.324684 -0.020811 -0.509942 10 6 0 -2.164685 1.100718 -0.508231 11 6 0 -3.510705 0.977449 -0.854125 12 6 0 -4.029925 -0.270001 -1.211624 13 6 0 -3.198168 -1.391892 -1.219652 14 6 0 -1.851910 -1.267099 -0.868904 15 1 0 -1.206594 -2.142276 -0.884599 16 1 0 -3.595043 -2.363491 -1.500292 17 1 0 -5.076604 -0.366190 -1.486590 18 1 0 -4.151011 1.855164 -0.851582 19 1 0 -1.762831 2.071814 -0.229381 20 1 0 0.587696 0.987173 -0.606444 21 1 0 0.701561 -0.768328 -0.400467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470908 0.000000 3 C 2.555085 1.355908 0.000000 4 C 3.609172 2.159170 1.377668 0.000000 5 N 3.541053 2.148922 2.225897 1.362925 0.000000 6 N 2.444646 1.351175 2.226990 2.176027 1.313006 7 H 4.649065 3.221487 2.228394 1.080409 2.138348 8 H 2.874677 2.137752 1.078916 2.258141 3.290755 9 C 1.514103 2.490076 3.315674 4.386959 4.390517 10 C 2.526200 3.177333 4.100429 4.871504 4.593886 11 C 3.812693 4.451643 5.188062 5.950635 5.766368 12 C 4.319908 5.073242 5.595270 6.537821 6.611745 13 C 3.819111 4.677340 5.053071 6.190458 6.476997 14 C 2.534277 3.483240 3.924409 5.157504 5.455319 15 H 2.738512 3.661510 3.898870 5.241917 5.718871 16 H 4.686867 5.537209 5.755903 6.943459 7.367233 17 H 5.406366 6.127047 6.589214 7.489548 7.578007 18 H 4.677607 5.196010 5.966799 6.560683 6.228825 19 H 2.721016 3.117550 4.198408 4.717440 4.146100 20 H 1.092836 2.047317 3.335837 4.146415 3.734495 21 H 1.093390 2.086666 2.784798 3.997805 4.174045 6 7 8 9 10 6 N 0.000000 7 H 3.196172 0.000000 8 H 3.247446 2.807170 0.000000 9 C 3.379668 5.358518 3.438140 0.000000 10 C 3.594152 5.827348 4.441387 1.401225 0.000000 11 C 4.889580 6.813606 5.386173 2.427690 1.395210 12 C 5.789496 7.335479 5.521412 2.805848 2.419247 13 C 5.662847 6.974494 4.756227 2.427652 2.790575 14 C 4.587648 6.010302 3.648494 1.400019 2.415464 15 H 4.920416 6.036626 3.387708 2.157528 3.402441 16 H 6.612349 7.653552 5.286709 3.409322 3.876965 17 H 6.805428 8.233167 6.477528 3.892305 3.404156 18 H 5.403935 7.392340 6.271809 3.409417 2.152341 19 H 3.109660 5.695622 4.775810 2.156333 1.087323 20 H 2.464839 5.220906 3.832453 2.163917 2.756472 21 H 3.220826 4.955586 2.777786 2.162507 3.423494 11 12 13 14 15 11 C 0.000000 12 C 1.397686 0.000000 13 C 2.417657 1.396611 0.000000 14 C 2.791024 2.419795 1.396785 0.000000 15 H 3.878472 3.403463 2.154462 1.087481 0.000000 16 H 3.403899 2.157580 1.086404 2.153890 2.476430 17 H 2.158105 1.086460 2.156813 3.404677 4.300448 18 H 1.086453 2.158846 3.403932 3.877459 4.964898 19 H 2.154763 3.404205 3.877897 3.400774 4.300845 20 H 4.105890 4.823811 4.513174 3.332012 3.618052 21 H 4.582220 4.826310 4.033334 2.643563 2.400661 16 17 18 19 20 16 H 0.000000 17 H 2.486850 0.000000 18 H 4.304297 2.488849 0.000000 19 H 4.964287 4.301805 2.477392 0.000000 20 H 5.433343 5.889868 4.823779 2.616028 0.000000 21 H 4.713276 5.893096 5.534769 3.764161 1.771207 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.403946 0.445364 -1.292021 2 7 0 -1.566260 0.228227 -0.417124 3 6 0 -2.072937 1.029339 0.552404 4 6 0 -3.143403 0.322280 1.054539 5 7 0 -3.232328 -0.863729 0.388927 6 7 0 -2.280884 -0.914360 -0.514497 7 1 0 -3.835307 0.584873 1.841683 8 1 0 -1.652549 1.996205 0.781538 9 6 0 0.916471 0.177216 -0.601294 10 6 0 1.300294 -1.137838 -0.306769 11 6 0 2.509387 -1.394173 0.340531 12 6 0 3.351228 -0.336339 0.695242 13 6 0 2.977609 0.976927 0.401535 14 6 0 1.764747 1.231687 -0.242724 15 1 0 1.482233 2.255496 -0.476426 16 1 0 3.629483 1.803089 0.671334 17 1 0 4.295593 -0.535122 1.194297 18 1 0 2.796892 -2.418470 0.560841 19 1 0 0.646226 -1.962018 -0.580982 20 1 0 -0.553376 -0.233349 -2.135414 21 1 0 -0.449586 1.471550 -1.666668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4153506 0.5347028 0.5029716 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 634.4336236901 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.996662 -0.079631 -0.000348 0.017982 Ang= -9.37 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8947587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1723. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1675 141. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1713. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-13 for 1694 1675. Error on total polarization charges = 0.00822 SCF Done: E(RB3LYP) = -512.600825962 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001119403 0.000365535 0.000181076 2 7 0.002183676 -0.000038688 0.000278377 3 6 0.000287016 -0.000313038 -0.001516779 4 6 -0.001891189 0.001341742 0.000183255 5 7 0.002293701 -0.000542966 -0.001847148 6 7 -0.002456383 -0.000289424 0.001413682 7 1 -0.000016247 -0.000495373 -0.000202051 8 1 -0.000235462 -0.000083682 0.000448729 9 6 -0.001217409 -0.000498258 0.000365058 10 6 -0.000713163 0.000403583 0.000329620 11 6 0.000626157 0.000283398 -0.000104194 12 6 0.000016768 -0.000708174 -0.000108517 13 6 -0.000579971 0.000401511 -0.000145371 14 6 0.000757436 0.000297503 -0.000331592 15 1 0.000056884 0.000105600 0.000350243 16 1 0.000007137 -0.000045880 0.000000556 17 1 -0.000059076 0.000013750 0.000062731 18 1 -0.000096629 -0.000028275 0.000044315 19 1 0.000059542 -0.000078290 -0.000004572 20 1 0.000028491 -0.000481624 -0.000082000 21 1 -0.000170685 0.000391048 0.000684581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456383 RMS 0.000774420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001539164 RMS 0.000405234 Search for a local minimum. Step number 13 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -2.75D-04 DEPred=-2.47D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-01 DXNew= 3.4645D+00 1.9993D+00 Trust test= 1.12D+00 RLast= 6.66D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00162 0.01086 0.01248 0.01677 Eigenvalues --- 0.01697 0.01749 0.01762 0.01765 0.01765 Eigenvalues --- 0.01765 0.01772 0.01782 0.01860 0.02437 Eigenvalues --- 0.05159 0.05878 0.06173 0.10005 0.10619 Eigenvalues --- 0.13950 0.15979 0.15999 0.16000 0.16001 Eigenvalues --- 0.16017 0.16074 0.21979 0.22005 0.22092 Eigenvalues --- 0.23113 0.23512 0.23968 0.25279 0.28646 Eigenvalues --- 0.30211 0.31848 0.34797 0.34811 0.34813 Eigenvalues --- 0.34813 0.34814 0.34841 0.34842 0.34908 Eigenvalues --- 0.35132 0.38143 0.38307 0.38525 0.39169 Eigenvalues --- 0.41258 0.41786 0.41797 0.41973 0.43029 Eigenvalues --- 0.44194 0.54010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-2.56660934D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34883 0.45402 -0.47165 -0.82901 0.49780 Iteration 1 RMS(Cart)= 0.12921152 RMS(Int)= 0.00549847 Iteration 2 RMS(Cart)= 0.00747990 RMS(Int)= 0.00010859 Iteration 3 RMS(Cart)= 0.00002115 RMS(Int)= 0.00010788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77961 -0.00125 0.00298 -0.00492 -0.00193 2.77768 R2 2.86124 0.00096 -0.00400 0.00474 0.00074 2.86198 R3 2.06516 -0.00033 0.00229 -0.00192 0.00037 2.06553 R4 2.06621 -0.00058 0.00274 -0.00259 0.00015 2.06636 R5 2.56229 -0.00095 0.00170 -0.00287 -0.00109 2.56121 R6 2.55335 -0.00065 0.00454 -0.00283 0.00178 2.55513 R7 2.60342 -0.00009 -0.00128 0.00086 -0.00046 2.60296 R8 2.03886 0.00005 0.00070 -0.00050 0.00021 2.03906 R9 2.57555 -0.00025 0.00201 -0.00229 -0.00037 2.57518 R10 2.04168 -0.00006 0.00038 -0.00011 0.00027 2.04195 R11 2.48122 -0.00154 0.00244 -0.00481 -0.00240 2.47882 R12 2.64793 0.00040 0.00131 0.00021 0.00153 2.64946 R13 2.64565 -0.00053 -0.00017 -0.00130 -0.00147 2.64418 R14 2.63656 -0.00021 -0.00082 -0.00029 -0.00111 2.63546 R15 2.05474 -0.00005 0.00060 -0.00032 0.00028 2.05502 R16 2.64124 0.00045 0.00139 0.00001 0.00139 2.64263 R17 2.05310 0.00003 -0.00000 0.00007 0.00006 2.05316 R18 2.63921 -0.00040 -0.00021 -0.00086 -0.00108 2.63814 R19 2.05311 0.00004 0.00002 0.00007 0.00009 2.05320 R20 2.63954 0.00036 0.00150 -0.00011 0.00139 2.64093 R21 2.05301 0.00004 -0.00003 0.00008 0.00005 2.05305 R22 2.05504 -0.00005 -0.00001 -0.00006 -0.00007 2.05497 A1 1.97320 -0.00060 0.00429 -0.00340 0.00085 1.97405 A2 1.83310 0.00040 -0.01129 0.00337 -0.00786 1.82524 A3 1.88533 -0.00030 0.01265 -0.00639 0.00625 1.89157 A4 1.94048 0.00029 -0.00112 0.00388 0.00279 1.94327 A5 1.93792 0.00032 -0.00241 -0.00056 -0.00310 1.93482 A6 1.88887 -0.00010 -0.00235 0.00332 0.00104 1.88991 A7 2.25670 -0.00067 -0.00296 -0.00087 -0.00432 2.25238 A8 2.09428 0.00016 0.00508 -0.00088 0.00373 2.09801 A9 1.93212 0.00050 -0.00036 0.00125 0.00067 1.93279 A10 1.82115 -0.00058 0.00065 -0.00081 -0.00014 1.82100 A11 2.13616 0.00074 -0.00774 0.01196 0.00414 2.14030 A12 2.32578 -0.00016 0.00704 -0.01084 -0.00390 2.32188 A13 1.89579 0.00006 0.00090 -0.00162 -0.00084 1.89495 A14 2.26323 -0.00056 0.00474 -0.00737 -0.00264 2.26060 A15 2.12413 0.00050 -0.00572 0.00921 0.00347 2.12760 A16 1.89896 0.00000 0.00001 0.00217 0.00210 1.90105 A17 1.87660 0.00004 -0.00139 -0.00053 -0.00179 1.87480 A18 2.09552 0.00068 -0.00261 0.00194 -0.00074 2.09478 A19 2.10813 -0.00080 0.00333 -0.00278 0.00048 2.10860 A20 2.07952 0.00012 -0.00058 0.00085 0.00025 2.07977 A21 2.10287 -0.00020 0.00073 -0.00099 -0.00024 2.10263 A22 2.08701 0.00002 -0.00025 0.00006 -0.00020 2.08681 A23 2.09328 0.00019 -0.00049 0.00094 0.00045 2.09373 A24 2.09515 0.00009 -0.00024 0.00034 0.00010 2.09525 A25 2.09050 0.00004 -0.00064 0.00063 -0.00001 2.09049 A26 2.09751 -0.00013 0.00087 -0.00096 -0.00008 2.09743 A27 2.09114 -0.00004 -0.00007 -0.00000 -0.00007 2.09107 A28 2.09628 -0.00001 0.00056 -0.00047 0.00010 2.09638 A29 2.09575 0.00005 -0.00050 0.00047 -0.00002 2.09573 A30 2.09532 -0.00003 0.00003 0.00001 0.00005 2.09537 A31 2.09709 0.00004 -0.00010 0.00023 0.00013 2.09722 A32 2.09078 -0.00002 0.00006 -0.00024 -0.00018 2.09060 A33 2.10236 0.00006 0.00012 -0.00022 -0.00009 2.10227 A34 2.09052 -0.00024 0.00022 -0.00065 -0.00045 2.09007 A35 2.09026 0.00019 -0.00037 0.00094 0.00055 2.09081 D1 1.36754 -0.00049 -0.06642 -0.02680 -0.09315 1.27440 D2 -1.75833 0.00001 -0.13184 0.01795 -0.11382 -1.87215 D3 -2.79697 -0.00022 -0.07269 -0.02175 -0.09443 -2.89140 D4 0.36033 0.00028 -0.13811 0.02299 -0.11510 0.24524 D5 -0.78404 -0.00027 -0.07500 -0.01919 -0.09429 -0.87833 D6 2.37326 0.00023 -0.14042 0.02555 -0.11496 2.25831 D7 1.26029 0.00021 -0.14174 -0.00863 -0.15035 1.10994 D8 -1.87554 0.00015 -0.15476 -0.00999 -0.16474 -2.04028 D9 -0.79659 -0.00009 -0.12950 -0.01332 -0.14282 -0.93940 D10 2.35076 -0.00015 -0.14252 -0.01468 -0.15720 2.19356 D11 -2.90066 -0.00038 -0.12412 -0.01977 -0.14391 -3.04457 D12 0.24669 -0.00043 -0.13715 -0.02113 -0.15830 0.08839 D13 -3.12678 0.00037 -0.05598 0.05434 -0.00182 -3.12860 D14 0.02791 0.00010 -0.04808 0.03361 -0.01478 0.01314 D15 0.00027 -0.00009 0.00440 0.01290 0.01730 0.01757 D16 -3.12823 -0.00036 0.01230 -0.00783 0.00435 -3.12388 D17 3.11793 0.00034 0.05005 -0.03343 0.01607 3.13400 D18 -0.01066 0.00076 -0.00473 0.00360 -0.00104 -0.01170 D19 0.00991 -0.00060 -0.00254 -0.02424 -0.02679 -0.01688 D20 -3.14070 0.00010 -0.01167 0.00381 -0.00781 3.13468 D21 3.13632 -0.00027 -0.01161 0.00006 -0.01177 3.12454 D22 -0.01430 0.00043 -0.02074 0.02810 0.00721 -0.00708 D23 -0.01693 0.00110 -0.00022 0.02761 0.02747 0.01054 D24 3.13282 0.00047 0.00802 0.00233 0.01025 -3.14011 D25 0.01674 -0.00113 0.00295 -0.01908 -0.01624 0.00051 D26 -3.13124 -0.00011 -0.01287 -0.00147 -0.01427 3.13767 D27 0.00431 -0.00005 -0.01420 0.00066 -0.01349 -0.00918 D28 0.00469 -0.00006 0.00002 -0.00014 -0.00012 0.00457 D29 3.14024 0.00000 -0.00131 0.00199 0.00066 3.14090 D30 3.13479 0.00008 0.01395 0.00097 0.01499 -3.13341 D31 -0.01773 0.00020 0.00827 0.00825 0.01657 -0.00116 D32 -0.00110 0.00002 0.00111 -0.00038 0.00073 -0.00037 D33 3.12957 0.00015 -0.00457 0.00690 0.00231 3.13187 D34 -0.00494 0.00007 -0.00112 0.00135 0.00024 -0.00470 D35 -3.13865 -0.00001 -0.00036 -0.00051 -0.00087 -3.13951 D36 -3.14046 0.00001 0.00022 -0.00079 -0.00054 -3.14101 D37 0.00901 -0.00007 0.00098 -0.00264 -0.00165 0.00736 D38 0.00155 -0.00004 0.00108 -0.00202 -0.00095 0.00060 D39 -3.13555 -0.00008 0.00086 -0.00236 -0.00150 -3.13706 D40 3.13522 0.00004 0.00031 -0.00016 0.00016 3.13539 D41 -0.00188 0.00000 0.00009 -0.00049 -0.00040 -0.00227 D42 0.00203 0.00000 0.00005 0.00151 0.00155 0.00357 D43 -3.13751 -0.00004 0.00049 -0.00210 -0.00161 -3.13911 D44 3.13913 0.00004 0.00027 0.00184 0.00211 3.14123 D45 -0.00041 0.00000 0.00072 -0.00177 -0.00105 -0.00145 D46 -0.00225 0.00001 -0.00115 -0.00031 -0.00144 -0.00369 D47 -3.13291 -0.00011 0.00453 -0.00757 -0.00302 -3.13593 D48 3.13729 0.00005 -0.00159 0.00329 0.00170 3.13899 D49 0.00663 -0.00007 0.00409 -0.00397 0.00012 0.00675 Item Value Threshold Converged? Maximum Force 0.001539 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.432263 0.001800 NO RMS Displacement 0.130704 0.001200 NO Predicted change in Energy=-1.411300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139187 0.060042 -0.117912 2 7 0 0.339326 0.354675 1.308165 3 6 0 0.185060 -0.462095 2.378684 4 6 0 0.486845 0.334085 3.461424 5 7 0 0.826930 1.573210 3.007620 6 7 0 0.737837 1.586210 1.698978 7 1 0 0.487382 0.091564 4.514410 8 1 0 -0.112966 -1.494851 2.284400 9 6 0 -1.320984 -0.067033 -0.499292 10 6 0 -2.176008 1.037624 -0.379446 11 6 0 -3.521130 0.932391 -0.732367 12 6 0 -4.025686 -0.279180 -1.215171 13 6 0 -3.179340 -1.382164 -1.341894 14 6 0 -1.832857 -1.276119 -0.983001 15 1 0 -1.176181 -2.136463 -1.088423 16 1 0 -3.564750 -2.325528 -1.718528 17 1 0 -5.072493 -0.361158 -1.494411 18 1 0 -4.173201 1.796176 -0.636798 19 1 0 -1.785262 1.980323 -0.003637 20 1 0 0.615745 0.893392 -0.640539 21 1 0 0.686109 -0.855097 -0.360964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469885 0.000000 3 C 2.551025 1.355331 0.000000 4 C 3.606607 2.158405 1.377426 0.000000 5 N 3.540003 2.147262 2.224865 1.362728 0.000000 6 N 2.447174 1.352118 2.227805 2.176472 1.311736 7 H 4.645498 3.220428 2.226940 1.080554 2.140324 8 H 2.872695 2.139707 1.079024 2.256140 3.289293 9 C 1.514496 2.490255 3.272154 4.372232 4.427456 10 C 2.526697 3.105054 3.928242 4.726314 4.558148 11 C 3.812672 4.404617 5.035779 5.831785 5.770943 12 C 4.320326 5.081568 5.538920 6.527601 6.694117 13 C 3.819779 4.735022 5.099845 6.281583 6.610802 14 C 2.534296 3.553492 4.004441 5.265614 5.578368 15 H 2.738013 3.774409 4.083787 5.437865 5.878069 16 H 4.687436 5.620157 5.858379 7.093720 7.538135 17 H 5.406825 6.136337 6.530920 7.479966 7.668980 18 H 4.677616 5.120909 5.760847 6.375669 6.191349 19 H 2.721037 2.979502 3.939928 4.458612 4.007113 20 H 1.093032 2.040605 3.337445 4.141925 3.716963 21 H 1.093470 2.090406 2.812681 4.008055 4.154980 6 7 8 9 10 6 N 0.000000 7 H 3.197398 0.000000 8 H 3.249541 2.801799 0.000000 9 C 3.435746 5.332218 3.353642 0.000000 10 C 3.620952 5.651417 4.214932 1.402033 0.000000 11 C 4.947496 6.656112 5.158291 2.427718 1.394625 12 C 5.887538 7.302968 5.388343 2.805869 2.419446 13 C 5.779483 7.064915 4.750301 2.427557 2.790762 14 C 4.689819 6.121731 3.698888 1.399241 2.415665 15 H 5.029052 6.254861 3.594165 2.156521 3.402519 16 H 6.744872 7.817392 5.350539 3.409079 3.877181 17 H 6.910131 8.198969 6.337316 3.892376 3.404315 18 H 5.442263 7.152739 5.987467 3.409632 2.151838 19 H 3.069243 5.398618 4.484252 2.157057 1.087472 20 H 2.442999 5.218515 3.845775 2.166400 2.807643 21 H 3.194685 4.970405 2.836504 2.160695 3.431392 11 12 13 14 15 11 C 0.000000 12 C 1.398421 0.000000 13 C 2.417748 1.396042 0.000000 14 C 2.791164 2.419978 1.397522 0.000000 15 H 3.878586 3.403711 2.155427 1.087442 0.000000 16 H 3.404181 2.157167 1.086430 2.154463 2.477507 17 H 2.158866 1.086508 2.156326 3.404987 4.300905 18 H 1.086487 2.159485 3.403933 3.877636 4.965052 19 H 2.154634 3.404801 3.878234 3.400857 4.300659 20 H 4.138078 4.821619 4.480260 3.289332 3.548467 21 H 4.586274 4.823107 4.022651 2.628570 2.374704 16 17 18 19 20 16 H 0.000000 17 H 2.486417 0.000000 18 H 4.304508 2.489641 0.000000 19 H 4.964653 4.302420 2.477308 0.000000 20 H 5.385169 5.887193 4.873298 2.711439 0.000000 21 H 4.698399 5.889837 5.542402 3.778222 1.772096 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.396066 0.683474 -1.171120 2 7 0 -1.562431 0.311787 -0.357484 3 6 0 -2.005521 0.859723 0.800256 4 6 0 -3.116792 0.114324 1.126996 5 7 0 -3.310002 -0.824351 0.158189 6 7 0 -2.365839 -0.704566 -0.744506 7 1 0 -3.777643 0.201628 1.977438 8 1 0 -1.515036 1.696476 1.273080 9 6 0 0.920650 0.276639 -0.543073 10 6 0 1.213222 -1.079945 -0.343629 11 6 0 2.424791 -1.465304 0.229587 12 6 0 3.361144 -0.496926 0.605180 13 6 0 3.079003 0.855613 0.405260 14 6 0 1.862267 1.240005 -0.164708 15 1 0 1.649100 2.294479 -0.323372 16 1 0 3.803282 1.612625 0.692803 17 1 0 4.307133 -0.796164 1.047968 18 1 0 2.640637 -2.519859 0.377163 19 1 0 0.485865 -1.834158 -0.634679 20 1 0 -0.554407 0.176796 -2.126590 21 1 0 -0.427202 1.762468 -1.345701 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4836218 0.5275187 0.5003773 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 634.3795221520 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997006 -0.076596 -0.002145 0.010338 Ang= -8.87 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 520. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1559 975. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 520. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 1738 597. Error on total polarization charges = 0.00822 SCF Done: E(RB3LYP) = -512.600891448 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001025816 0.000863297 0.000598758 2 7 0.002786267 -0.001693913 -0.000697997 3 6 -0.002030206 0.000271237 -0.000498826 4 6 0.001560111 0.000280812 -0.000252615 5 7 -0.000856011 0.000967783 -0.000193649 6 7 -0.001445070 -0.001156748 0.000830288 7 1 0.000366200 -0.000218926 -0.000218859 8 1 -0.000606791 0.000128227 0.000015622 9 6 -0.001223683 0.000449079 0.000236926 10 6 -0.000525541 0.000130638 0.000262055 11 6 0.000464403 0.000058944 -0.000079175 12 6 0.000005694 -0.000418297 -0.000209252 13 6 -0.000310378 0.000382678 -0.000019657 14 6 0.000718072 0.000195293 -0.000127841 15 1 0.000032515 0.000020116 0.000382553 16 1 0.000041015 -0.000034505 0.000008500 17 1 -0.000027904 0.000043868 0.000080749 18 1 -0.000104251 -0.000065538 0.000048381 19 1 0.000002473 -0.000099084 -0.000052811 20 1 0.000030229 -0.000568878 -0.000705994 21 1 0.000097041 0.000463916 0.000592842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786267 RMS 0.000709323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001302310 RMS 0.000419651 Search for a local minimum. Step number 14 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -6.55D-05 DEPred=-1.41D-04 R= 4.64D-01 Trust test= 4.64D-01 RLast= 4.59D-01 DXMaxT set to 2.06D+00 ITU= 0 1 1 1 1 1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00168 0.01073 0.01246 0.01675 Eigenvalues --- 0.01696 0.01733 0.01764 0.01765 0.01765 Eigenvalues --- 0.01766 0.01770 0.01775 0.01848 0.04648 Eigenvalues --- 0.05255 0.05829 0.06145 0.10007 0.10655 Eigenvalues --- 0.13985 0.15973 0.15999 0.16000 0.16001 Eigenvalues --- 0.16018 0.16033 0.21853 0.22004 0.22006 Eigenvalues --- 0.23201 0.23528 0.23913 0.25289 0.28558 Eigenvalues --- 0.30525 0.31343 0.34801 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34841 0.34848 0.34908 Eigenvalues --- 0.35024 0.38138 0.38296 0.38518 0.39036 Eigenvalues --- 0.41201 0.41724 0.41788 0.41803 0.42984 Eigenvalues --- 0.44219 0.53401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-1.79031588D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85123 0.16121 -0.75949 0.70740 -0.08796 RFO-DIIS coefs: 0.12761 Iteration 1 RMS(Cart)= 0.05990793 RMS(Int)= 0.00124605 Iteration 2 RMS(Cart)= 0.00163085 RMS(Int)= 0.00014794 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00014794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77768 -0.00130 -0.00072 -0.00146 -0.00219 2.77549 R2 2.86198 0.00071 0.00149 0.00090 0.00239 2.86437 R3 2.06553 -0.00008 -0.00030 -0.00030 -0.00061 2.06492 R4 2.06636 -0.00047 -0.00132 0.00021 -0.00111 2.06525 R5 2.56121 -0.00064 0.00065 -0.00160 -0.00107 2.56013 R6 2.55513 -0.00082 -0.00218 0.00013 -0.00215 2.55298 R7 2.60296 0.00045 0.00026 0.00082 0.00110 2.60405 R8 2.03906 0.00004 0.00008 -0.00016 -0.00008 2.03898 R9 2.57518 -0.00012 0.00031 -0.00058 -0.00013 2.57505 R10 2.04195 -0.00016 -0.00005 -0.00038 -0.00043 2.04152 R11 2.47882 -0.00069 -0.00096 -0.00024 -0.00114 2.47768 R12 2.64946 0.00015 0.00015 -0.00032 -0.00018 2.64928 R13 2.64418 -0.00055 0.00036 -0.00106 -0.00072 2.64346 R14 2.63546 -0.00015 0.00036 -0.00044 -0.00008 2.63538 R15 2.05502 -0.00010 -0.00023 -0.00006 -0.00029 2.05473 R16 2.64263 0.00018 0.00025 -0.00016 0.00010 2.64274 R17 2.05316 0.00001 0.00008 -0.00006 0.00002 2.05319 R18 2.63814 -0.00031 0.00012 -0.00060 -0.00046 2.63767 R19 2.05320 0.00000 0.00007 -0.00006 0.00001 2.05322 R20 2.64093 0.00013 0.00028 -0.00046 -0.00017 2.64076 R21 2.05305 0.00001 0.00007 -0.00003 0.00004 2.05310 R22 2.05497 -0.00003 0.00001 -0.00009 -0.00008 2.05489 A1 1.97405 -0.00085 -0.00241 -0.00049 -0.00285 1.97119 A2 1.82524 0.00110 0.00775 0.00393 0.01165 1.83689 A3 1.89157 -0.00049 -0.00816 0.00053 -0.00763 1.88394 A4 1.94327 -0.00004 0.00100 -0.00029 0.00074 1.94401 A5 1.93482 0.00060 0.00103 -0.00042 0.00071 1.93553 A6 1.88991 -0.00031 0.00084 -0.00317 -0.00239 1.88752 A7 2.25238 0.00017 -0.00191 0.00008 -0.00092 2.25146 A8 2.09801 -0.00014 -0.00052 0.00069 0.00108 2.09908 A9 1.93279 -0.00002 -0.00012 -0.00073 -0.00043 1.93236 A10 1.82100 -0.00037 -0.00066 -0.00015 -0.00104 1.81996 A11 2.14030 0.00016 -0.00022 0.00103 0.00091 2.14121 A12 2.32188 0.00021 0.00088 -0.00089 0.00010 2.32198 A13 1.89495 0.00031 0.00022 0.00131 0.00155 1.89650 A14 2.26060 -0.00030 -0.00061 -0.00161 -0.00221 2.25839 A15 2.12760 -0.00001 0.00042 0.00024 0.00067 2.12827 A16 1.90105 -0.00077 -0.00089 -0.00209 -0.00292 1.89814 A17 1.87480 0.00087 0.00134 0.00191 0.00300 1.87781 A18 2.09478 0.00113 0.00194 0.00210 0.00412 2.09890 A19 2.10860 -0.00129 -0.00205 -0.00275 -0.00472 2.10389 A20 2.07977 0.00016 -0.00003 0.00056 0.00057 2.08033 A21 2.10263 -0.00022 -0.00016 -0.00068 -0.00085 2.10178 A22 2.08681 0.00007 -0.00024 0.00046 0.00023 2.08704 A23 2.09373 0.00015 0.00040 0.00023 0.00064 2.09437 A24 2.09525 0.00011 0.00015 0.00040 0.00054 2.09579 A25 2.09049 0.00005 0.00030 0.00006 0.00036 2.09084 A26 2.09743 -0.00016 -0.00044 -0.00045 -0.00089 2.09654 A27 2.09107 -0.00008 0.00003 -0.00027 -0.00022 2.09084 A28 2.09638 -0.00003 -0.00023 -0.00009 -0.00033 2.09605 A29 2.09573 0.00011 0.00020 0.00036 0.00056 2.09629 A30 2.09537 0.00001 -0.00017 0.00008 -0.00009 2.09528 A31 2.09722 0.00005 0.00010 0.00028 0.00038 2.09760 A32 2.09060 -0.00006 0.00007 -0.00036 -0.00029 2.09031 A33 2.10227 0.00003 0.00018 -0.00009 0.00007 2.10234 A34 2.09007 -0.00019 -0.00040 -0.00020 -0.00059 2.08948 A35 2.09081 0.00016 0.00023 0.00032 0.00056 2.09136 D1 1.27440 -0.00049 0.03887 -0.00624 0.03257 1.30696 D2 -1.87215 0.00023 0.06040 0.00495 0.06535 -1.80680 D3 -2.89140 -0.00030 0.04392 -0.00429 0.03955 -2.85186 D4 0.24524 0.00042 0.06545 0.00689 0.07234 0.31757 D5 -0.87833 -0.00033 0.04480 -0.00576 0.03908 -0.83925 D6 2.25831 0.00039 0.06632 0.00543 0.07187 2.33017 D7 1.10994 0.00053 0.06612 0.00661 0.07272 1.18266 D8 -2.04028 0.00055 0.07530 -0.00661 0.06868 -1.97161 D9 -0.93940 -0.00028 0.05714 0.00213 0.05927 -0.88014 D10 2.19356 -0.00026 0.06632 -0.01109 0.05522 2.24878 D11 -3.04457 -0.00027 0.05466 0.00664 0.06132 -2.98326 D12 0.08839 -0.00025 0.06384 -0.00659 0.05727 0.14566 D13 -3.12860 -0.00041 0.00887 -0.00047 0.00815 -3.12046 D14 0.01314 0.00008 0.00428 0.01081 0.01494 0.02807 D15 0.01757 -0.00108 -0.01134 -0.01081 -0.02213 -0.00456 D16 -3.12388 -0.00058 -0.01592 0.00047 -0.01534 -3.13922 D17 3.13400 0.00003 -0.00645 -0.00502 -0.01181 3.12219 D18 -0.01170 0.00063 0.01113 0.00427 0.01543 0.00372 D19 -0.01688 0.00111 0.00745 0.01319 0.02062 0.00374 D20 3.13468 0.00051 -0.00127 0.01942 0.01819 -3.13031 D21 3.12454 0.00054 0.01266 0.00019 0.01280 3.13734 D22 -0.00708 -0.00006 0.00395 0.00642 0.01037 0.00329 D23 0.01054 -0.00078 -0.00101 -0.01124 -0.01217 -0.00164 D24 -3.14011 -0.00024 0.00687 -0.01691 -0.00998 3.13309 D25 0.00051 0.00010 -0.00601 0.00435 -0.00172 -0.00121 D26 3.13767 -0.00007 0.00687 -0.01238 -0.00557 3.13210 D27 -0.00918 -0.00001 0.00744 -0.00889 -0.00150 -0.01068 D28 0.00457 -0.00008 -0.00220 0.00064 -0.00155 0.00302 D29 3.14090 -0.00002 -0.00163 0.00413 0.00252 -3.13976 D30 -3.13341 0.00004 -0.00809 0.01207 0.00394 -3.12947 D31 -0.00116 0.00018 -0.00533 0.01494 0.00957 0.00841 D32 -0.00037 0.00006 0.00098 -0.00103 -0.00005 -0.00042 D33 3.13187 0.00020 0.00374 0.00184 0.00559 3.13746 D34 -0.00470 0.00004 0.00175 0.00035 0.00209 -0.00261 D35 -3.13951 -0.00002 0.00021 -0.00112 -0.00091 -3.14042 D36 -3.14101 -0.00001 0.00118 -0.00316 -0.00200 3.14018 D37 0.00736 -0.00007 -0.00036 -0.00462 -0.00499 0.00237 D38 0.00060 0.00001 -0.00006 -0.00096 -0.00102 -0.00042 D39 -3.13706 -0.00007 -0.00127 -0.00179 -0.00306 -3.14011 D40 3.13539 0.00007 0.00148 0.00051 0.00199 3.13738 D41 -0.00227 -0.00001 0.00028 -0.00032 -0.00005 -0.00232 D42 0.00357 -0.00002 -0.00115 0.00058 -0.00057 0.00300 D43 -3.13911 -0.00007 -0.00076 -0.00054 -0.00131 -3.14042 D44 3.14123 0.00005 0.00005 0.00141 0.00147 -3.14049 D45 -0.00145 0.00000 0.00044 0.00030 0.00073 -0.00072 D46 -0.00369 -0.00001 0.00069 0.00042 0.00111 -0.00258 D47 -3.13593 -0.00015 -0.00207 -0.00244 -0.00453 -3.14046 D48 3.13899 0.00004 0.00030 0.00153 0.00184 3.14083 D49 0.00675 -0.00010 -0.00245 -0.00133 -0.00380 0.00295 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.198397 0.001800 NO RMS Displacement 0.060159 0.001200 NO Predicted change in Energy=-7.466597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137518 0.088484 -0.119806 2 7 0 0.338610 0.352404 1.310952 3 6 0 0.227918 -0.499168 2.358787 4 6 0 0.496426 0.282277 3.461577 5 7 0 0.749551 1.554255 3.043444 6 7 0 0.652389 1.595602 1.736570 7 1 0 0.527406 0.007093 4.505808 8 1 0 -0.015037 -1.543448 2.237732 9 6 0 -1.324763 -0.043442 -0.496445 10 6 0 -2.174118 1.070051 -0.431881 11 6 0 -3.517453 0.955174 -0.788415 12 6 0 -4.026201 -0.274991 -1.216905 13 6 0 -3.185294 -1.386839 -1.287003 14 6 0 -1.840184 -1.270744 -0.926425 15 1 0 -1.188080 -2.139046 -0.983436 16 1 0 -3.573647 -2.345292 -1.620060 17 1 0 -5.072429 -0.364438 -1.496049 18 1 0 -4.166361 1.825006 -0.735583 19 1 0 -1.779657 2.027456 -0.100172 20 1 0 0.607590 0.929128 -0.635912 21 1 0 0.689377 -0.819521 -0.375479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468728 0.000000 3 C 2.548908 1.354763 0.000000 4 C 3.604536 2.157547 1.378006 0.000000 5 N 3.539664 2.148219 2.226523 1.362658 0.000000 6 N 2.445942 1.350981 2.226071 2.173660 1.311133 7 H 4.642730 3.219004 2.226139 1.080326 2.140460 8 H 2.871317 2.139682 1.078982 2.256693 3.290826 9 C 1.515759 2.488010 3.281898 4.369069 4.402980 10 C 2.530716 3.141065 4.002506 4.786587 4.567295 11 C 3.815363 4.431692 5.103704 5.884424 5.766226 12 C 4.321144 5.082840 5.561776 6.530918 6.656164 13 C 3.818377 4.710864 5.072451 6.236186 6.548726 14 C 2.531687 3.519604 3.957903 5.208281 5.517899 15 H 2.732207 3.715148 3.983052 5.334652 5.797469 16 H 4.684738 5.583382 5.804420 7.020873 7.459543 17 H 5.407654 6.137790 6.555272 7.483879 7.627833 18 H 4.681673 5.162522 5.855476 6.460476 6.206492 19 H 2.726822 3.046987 4.057175 4.572993 4.062405 20 H 1.092711 2.048229 3.339521 4.149722 3.734782 21 H 1.092881 2.083385 2.791375 3.996772 4.162627 6 7 8 9 10 6 N 0.000000 7 H 3.194943 0.000000 8 H 3.248116 2.800462 0.000000 9 C 3.403227 5.334381 3.382474 0.000000 10 C 3.601046 5.727904 4.314956 1.401940 0.000000 11 C 4.916633 6.729676 5.259999 2.427008 1.394582 12 C 5.840491 7.318767 5.443614 2.805431 2.419836 13 C 5.724051 7.020245 4.743291 2.427194 2.791060 14 C 4.639009 6.061972 3.662980 1.398861 2.415658 15 H 4.973264 6.138453 3.479467 2.155783 3.402174 16 H 6.682589 7.738127 5.309352 3.408593 3.877501 17 H 6.860403 8.216962 6.395967 3.891946 3.404470 18 H 5.420749 7.266942 6.117236 3.409246 2.152028 19 H 3.078143 5.533485 4.618554 2.156984 1.087316 20 H 2.464724 5.224353 3.841761 2.167794 2.792739 21 H 3.208572 4.953431 2.801632 2.161872 3.431219 11 12 13 14 15 11 C 0.000000 12 C 1.398475 0.000000 13 C 2.417425 1.395796 0.000000 14 C 2.790517 2.419622 1.397431 0.000000 15 H 3.877913 3.403548 2.155651 1.087400 0.000000 16 H 3.404096 2.157195 1.086452 2.154223 2.477652 17 H 2.158720 1.086515 2.156452 3.404889 4.301183 18 H 1.086499 2.159004 3.403308 3.877007 4.964403 19 H 2.154855 3.405189 3.878376 3.400660 4.299984 20 H 4.127943 4.822808 4.491502 3.303852 3.571960 21 H 4.584481 4.820911 4.020671 2.627893 2.373943 16 17 18 19 20 16 H 0.000000 17 H 2.487068 0.000000 18 H 4.304067 2.488560 0.000000 19 H 4.964816 4.302555 2.478122 0.000000 20 H 5.401215 5.888613 4.858306 2.681845 0.000000 21 H 4.695778 5.887375 5.540883 3.778518 1.769827 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.401181 0.571109 -1.236850 2 7 0 -1.567250 0.276302 -0.393917 3 6 0 -2.031383 0.950800 0.685442 4 6 0 -3.125192 0.221028 1.097650 5 7 0 -3.272811 -0.849727 0.267872 6 7 0 -2.324951 -0.815382 -0.637362 7 1 0 -3.801491 0.404418 1.919898 8 1 0 -1.570055 1.855625 1.049680 9 6 0 0.914207 0.226205 -0.567282 10 6 0 1.249455 -1.111634 -0.315818 11 6 0 2.463742 -1.433543 0.289775 12 6 0 3.358594 -0.420372 0.648182 13 6 0 3.032747 0.913494 0.397441 14 6 0 1.814218 1.234540 -0.206654 15 1 0 1.564541 2.274840 -0.401271 16 1 0 3.723742 1.705557 0.672289 17 1 0 4.305306 -0.670985 1.118760 18 1 0 2.713694 -2.473845 0.478920 19 1 0 0.555267 -1.900522 -0.595131 20 1 0 -0.549921 -0.013723 -2.147819 21 1 0 -0.437229 1.630523 -1.502804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4527521 0.5315333 0.5019951 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 634.6096007930 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999245 0.038548 0.000904 -0.004677 Ang= 4.45 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1748 109. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-14 for 1625 1586. Error on total polarization charges = 0.00824 SCF Done: E(RB3LYP) = -512.600978626 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000144576 0.000156348 0.000480803 2 7 0.000697336 0.000116514 0.000033546 3 6 0.000225804 -0.000127855 0.000186073 4 6 -0.000170818 0.000037997 0.000209321 5 7 -0.000124824 -0.000406532 -0.000154709 6 7 -0.000048994 0.000138387 -0.000736729 7 1 -0.000116874 -0.000055843 0.000027224 8 1 -0.000095171 0.000006908 0.000041573 9 6 -0.000086387 0.000249544 -0.000653769 10 6 -0.000095748 0.000124108 0.000037283 11 6 0.000129845 0.000000929 0.000230132 12 6 -0.000008158 -0.000195272 -0.000055957 13 6 -0.000286572 -0.000018223 0.000112743 14 6 0.000148578 -0.000098460 0.000043437 15 1 0.000029229 0.000062089 -0.000003744 16 1 0.000003933 -0.000007904 -0.000035279 17 1 0.000015505 0.000046625 -0.000044104 18 1 -0.000024638 -0.000000898 -0.000016746 19 1 0.000020011 -0.000060647 0.000061957 20 1 -0.000050037 -0.000052424 0.000085507 21 1 -0.000017444 0.000084607 0.000151439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736729 RMS 0.000202234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502825 RMS 0.000136339 Search for a local minimum. Step number 15 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -8.72D-05 DEPred=-7.47D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 3.4645D+00 6.4114D-01 Trust test= 1.17D+00 RLast= 2.14D-01 DXMaxT set to 2.06D+00 ITU= 1 0 1 1 1 1 1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00172 0.00873 0.01285 0.01576 Eigenvalues --- 0.01699 0.01750 0.01761 0.01765 0.01765 Eigenvalues --- 0.01767 0.01773 0.01790 0.01945 0.04996 Eigenvalues --- 0.05389 0.06098 0.06389 0.10000 0.10619 Eigenvalues --- 0.13901 0.15909 0.15998 0.16000 0.16002 Eigenvalues --- 0.16015 0.16031 0.21665 0.21994 0.22083 Eigenvalues --- 0.23035 0.23411 0.24165 0.24432 0.28313 Eigenvalues --- 0.30554 0.30932 0.34783 0.34812 0.34813 Eigenvalues --- 0.34813 0.34815 0.34831 0.34844 0.34894 Eigenvalues --- 0.34955 0.37949 0.38297 0.38507 0.38937 Eigenvalues --- 0.41117 0.41775 0.41801 0.42579 0.42933 Eigenvalues --- 0.44748 0.53718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-8.33936993D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08868 0.36729 -0.03087 -1.29460 0.78967 RFO-DIIS coefs: 0.43910 -0.35928 Iteration 1 RMS(Cart)= 0.11263080 RMS(Int)= 0.00499352 Iteration 2 RMS(Cart)= 0.00675561 RMS(Int)= 0.00007027 Iteration 3 RMS(Cart)= 0.00002374 RMS(Int)= 0.00006875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77549 -0.00038 -0.00407 0.00100 -0.00307 2.77243 R2 2.86437 0.00022 0.00146 -0.00027 0.00119 2.86556 R3 2.06492 -0.00010 -0.00025 0.00020 -0.00005 2.06487 R4 2.06525 -0.00011 -0.00119 0.00125 0.00006 2.06530 R5 2.56013 0.00028 -0.00185 0.00181 -0.00008 2.56005 R6 2.55298 -0.00039 -0.00033 0.00061 0.00023 2.55321 R7 2.60405 -0.00018 0.00077 -0.00099 -0.00020 2.60386 R8 2.03898 0.00001 -0.00024 0.00030 0.00006 2.03904 R9 2.57505 0.00001 -0.00134 0.00137 0.00010 2.57515 R10 2.04152 0.00004 -0.00009 0.00008 -0.00001 2.04151 R11 2.47768 0.00016 -0.00254 0.00223 -0.00030 2.47738 R12 2.64928 -0.00000 0.00093 -0.00022 0.00070 2.64998 R13 2.64346 0.00007 -0.00149 0.00044 -0.00106 2.64240 R14 2.63538 -0.00006 -0.00080 -0.00018 -0.00098 2.63440 R15 2.05473 -0.00003 -0.00001 0.00007 0.00006 2.05479 R16 2.64274 0.00015 0.00046 0.00058 0.00105 2.64378 R17 2.05319 0.00001 0.00001 0.00002 0.00003 2.05322 R18 2.63767 -0.00008 -0.00094 -0.00007 -0.00100 2.63667 R19 2.05322 -0.00001 0.00002 -0.00004 -0.00003 2.05319 R20 2.64076 0.00019 0.00054 0.00050 0.00105 2.64181 R21 2.05310 0.00002 -0.00001 0.00004 0.00003 2.05313 R22 2.05489 -0.00003 0.00000 -0.00013 -0.00013 2.05476 A1 1.97119 0.00006 -0.00093 0.00081 -0.00014 1.97105 A2 1.83689 -0.00011 -0.00368 -0.00023 -0.00394 1.83295 A3 1.88394 -0.00005 0.00001 0.00409 0.00410 1.88804 A4 1.94401 0.00002 0.00412 -0.00275 0.00132 1.94533 A5 1.93553 0.00003 -0.00170 0.00124 -0.00041 1.93512 A6 1.88752 0.00003 0.00220 -0.00324 -0.00104 1.88649 A7 2.25146 0.00017 0.00156 -0.00099 0.00090 2.25236 A8 2.09908 -0.00050 -0.00233 -0.00006 -0.00205 2.09703 A9 1.93236 0.00033 -0.00051 0.00101 0.00063 1.93299 A10 1.81996 -0.00007 0.00026 -0.00043 -0.00022 1.81974 A11 2.14121 0.00007 0.00406 -0.00403 0.00006 2.14127 A12 2.32198 -0.00000 -0.00428 0.00444 0.00019 2.32217 A13 1.89650 -0.00023 -0.00087 0.00062 -0.00026 1.89624 A14 2.25839 0.00004 -0.00192 0.00168 -0.00029 2.25810 A15 2.12827 0.00019 0.00292 -0.00231 0.00055 2.12882 A16 1.89814 0.00040 0.00059 0.00011 0.00073 1.89887 A17 1.87781 -0.00043 0.00055 -0.00131 -0.00089 1.87692 A18 2.09890 0.00005 -0.00027 0.00103 0.00084 2.09974 A19 2.10389 -0.00009 -0.00012 -0.00125 -0.00130 2.10259 A20 2.08033 0.00005 0.00023 0.00023 0.00049 2.08082 A21 2.10178 -0.00006 -0.00025 -0.00041 -0.00068 2.10110 A22 2.08704 -0.00002 -0.00025 0.00013 -0.00011 2.08693 A23 2.09437 0.00008 0.00050 0.00027 0.00078 2.09515 A24 2.09579 0.00007 0.00004 0.00048 0.00052 2.09631 A25 2.09084 -0.00001 0.00018 -0.00020 -0.00002 2.09082 A26 2.09654 -0.00006 -0.00022 -0.00028 -0.00050 2.09604 A27 2.09084 0.00001 -0.00006 -0.00007 -0.00012 2.09072 A28 2.09605 -0.00004 -0.00008 -0.00015 -0.00023 2.09582 A29 2.09629 0.00003 0.00014 0.00022 0.00035 2.09664 A30 2.09528 -0.00007 0.00014 -0.00034 -0.00021 2.09506 A31 2.09760 0.00004 0.00009 0.00030 0.00039 2.09798 A32 2.09031 0.00003 -0.00022 0.00005 -0.00017 2.09014 A33 2.10234 0.00000 -0.00009 0.00012 0.00001 2.10234 A34 2.08948 -0.00006 -0.00065 0.00007 -0.00057 2.08891 A35 2.09136 0.00006 0.00076 -0.00020 0.00057 2.09193 D1 1.30696 -0.00011 -0.13970 0.00211 -0.13765 1.16931 D2 -1.80680 0.00007 -0.12228 0.00409 -0.11824 -1.92503 D3 -2.85186 -0.00012 -0.13778 -0.00095 -0.13872 -2.99058 D4 0.31757 0.00006 -0.12036 0.00102 -0.11931 0.19826 D5 -0.83925 -0.00015 -0.13707 -0.00292 -0.13997 -0.97923 D6 2.33017 0.00003 -0.11965 -0.00094 -0.12056 2.20961 D7 1.18266 -0.00019 -0.10887 -0.00387 -0.11275 1.06991 D8 -1.97161 -0.00003 -0.10681 -0.00302 -0.10983 -2.08144 D9 -0.88014 -0.00011 -0.10631 -0.00223 -0.10854 -0.98868 D10 2.24878 0.00005 -0.10424 -0.00138 -0.10562 2.14316 D11 -2.98326 -0.00019 -0.11076 0.00289 -0.10784 -3.09110 D12 0.14566 -0.00003 -0.10869 0.00375 -0.10492 0.04074 D13 -3.12046 0.00030 0.01758 0.00023 0.01793 -3.10252 D14 0.02807 0.00011 0.00773 0.00331 0.01120 0.03928 D15 -0.00456 0.00012 0.00157 -0.00161 -0.00005 -0.00462 D16 -3.13922 -0.00007 -0.00828 0.00147 -0.00678 3.13718 D17 3.12219 -0.00022 -0.01499 -0.00057 -0.01522 3.10697 D18 0.00372 -0.00007 -0.00015 0.00110 0.00089 0.00461 D19 0.00374 -0.00012 -0.00230 0.00151 -0.00078 0.00296 D20 -3.13031 -0.00015 -0.00484 0.00383 -0.00109 -3.13141 D21 3.13734 0.00010 0.00893 -0.00209 0.00697 -3.13887 D22 0.00329 0.00008 0.00639 0.00023 0.00666 0.00995 D23 -0.00164 0.00008 0.00229 -0.00091 0.00136 -0.00028 D24 3.13309 0.00010 0.00468 -0.00300 0.00164 3.13473 D25 -0.00121 -0.00001 -0.00132 -0.00010 -0.00136 -0.00257 D26 3.13210 0.00016 0.00011 0.00036 0.00043 3.13253 D27 -0.01068 0.00008 -0.00126 -0.00073 -0.00203 -0.01271 D28 0.00302 -0.00000 -0.00198 -0.00047 -0.00244 0.00057 D29 -3.13976 -0.00008 -0.00335 -0.00156 -0.00490 3.13852 D30 -3.12947 -0.00014 0.00123 -0.00042 0.00077 -3.12870 D31 0.00841 -0.00013 0.00548 -0.00271 0.00274 0.01114 D32 -0.00042 0.00002 0.00323 0.00043 0.00366 0.00324 D33 3.13746 0.00003 0.00748 -0.00186 0.00563 -3.14010 D34 -0.00261 -0.00003 -0.00018 -0.00063 -0.00082 -0.00343 D35 -3.14042 -0.00001 0.00002 -0.00075 -0.00072 -3.14114 D36 3.14018 0.00005 0.00120 0.00047 0.00165 -3.14135 D37 0.00237 0.00007 0.00140 0.00035 0.00174 0.00411 D38 -0.00042 0.00005 0.00111 0.00177 0.00288 0.00247 D39 -3.14011 0.00005 -0.00054 0.00157 0.00104 -3.13908 D40 3.13738 0.00002 0.00091 0.00188 0.00280 3.14017 D41 -0.00232 0.00002 -0.00074 0.00169 0.00095 -0.00137 D42 0.00300 -0.00003 0.00013 -0.00181 -0.00167 0.00133 D43 -3.14042 -0.00001 -0.00405 0.00167 -0.00239 3.14037 D44 -3.14049 -0.00003 0.00178 -0.00161 0.00017 -3.14031 D45 -0.00072 -0.00000 -0.00240 0.00186 -0.00055 -0.00127 D46 -0.00258 0.00000 -0.00232 0.00071 -0.00162 -0.00420 D47 -3.14046 -0.00001 -0.00657 0.00300 -0.00359 3.13914 D48 3.14083 -0.00003 0.00184 -0.00275 -0.00090 3.13993 D49 0.00295 -0.00004 -0.00240 -0.00046 -0.00287 0.00008 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.477581 0.001800 NO RMS Displacement 0.114465 0.001200 NO Predicted change in Energy=-4.105207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156678 0.048227 -0.130311 2 7 0 0.367819 0.347751 1.290289 3 6 0 0.114306 -0.426527 2.372641 4 6 0 0.452517 0.368857 3.445764 5 7 0 0.885764 1.572612 2.976460 6 7 0 0.832034 1.559496 1.666654 7 1 0 0.415379 0.146556 4.502311 8 1 0 -0.267762 -1.432477 2.292869 9 6 0 -1.309663 -0.074167 -0.496779 10 6 0 -2.174176 1.017326 -0.330236 11 6 0 -3.520219 0.909969 -0.676722 12 6 0 -4.017252 -0.289418 -1.197983 13 6 0 -3.162083 -1.378824 -1.367222 14 6 0 -1.813466 -1.271159 -1.015080 15 1 0 -1.150125 -2.122697 -1.146057 16 1 0 -3.541133 -2.313812 -1.770377 17 1 0 -5.065901 -0.371847 -1.470064 18 1 0 -4.181458 1.761842 -0.544087 19 1 0 -1.789074 1.949952 0.075013 20 1 0 0.635641 0.870522 -0.667324 21 1 0 0.695740 -0.872181 -0.368461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467105 0.000000 3 C 2.547932 1.354718 0.000000 4 C 3.602587 2.157242 1.377902 0.000000 5 N 3.536571 2.147493 2.226275 1.362709 0.000000 6 N 2.443178 1.351101 2.226620 2.174141 1.310973 7 H 4.640881 3.218669 2.225885 1.080319 2.140822 8 H 2.871312 2.139706 1.079016 2.256718 3.290665 9 C 1.516389 2.487081 3.222642 4.341106 4.426643 10 C 2.532193 3.088068 3.824579 4.645234 4.539362 11 C 3.815853 4.393411 4.928956 5.750680 5.761729 12 C 4.321530 5.081961 5.462411 6.478931 6.703186 13 C 3.818455 4.743799 5.062428 6.267740 6.630506 14 C 2.530824 3.562808 3.988279 5.265308 5.595111 15 H 2.729906 3.787221 4.105730 5.464533 5.898754 16 H 4.684320 5.633072 5.838552 7.096061 7.565327 17 H 5.408025 6.136992 6.450110 7.427445 7.679506 18 H 4.682640 5.104949 5.634701 6.271606 6.173070 19 H 2.728491 2.948920 3.814394 4.345867 3.964283 20 H 1.092684 2.043836 3.345970 4.147613 3.719227 21 H 1.092911 2.084998 2.837308 4.018413 4.147483 6 7 8 9 10 6 N 0.000000 7 H 3.195458 0.000000 8 H 3.248630 2.800297 0.000000 9 C 3.454875 5.292957 3.273026 0.000000 10 C 3.649495 5.551355 4.064065 1.402311 0.000000 11 C 4.985519 6.549360 4.988386 2.426409 1.394062 12 C 5.927917 7.234062 5.248934 2.805184 2.420226 13 C 5.813011 7.041054 4.666502 2.427192 2.791565 14 C 4.712004 6.117130 3.654826 1.398300 2.415841 15 H 5.039726 6.285250 3.616791 2.154875 3.402056 16 H 6.777926 7.813707 5.291661 3.408448 3.878022 17 H 6.953755 8.122957 6.189244 3.891686 3.404568 18 H 5.483012 7.014713 5.793877 3.408867 2.151562 19 H 3.091275 5.264297 4.321354 2.157276 1.087346 20 H 2.441455 5.224726 3.857808 2.169270 2.833770 21 H 3.173850 4.984059 2.885298 2.162159 3.436294 11 12 13 14 15 11 C 0.000000 12 C 1.399030 0.000000 13 C 2.417360 1.395265 0.000000 14 C 2.790128 2.419492 1.397985 0.000000 15 H 3.877458 3.403532 2.156440 1.087333 0.000000 16 H 3.404304 2.156965 1.086469 2.154630 2.478552 17 H 2.159068 1.086502 2.156178 3.405011 4.301599 18 H 1.086516 2.159215 3.403008 3.876637 4.963969 19 H 2.154885 3.405888 3.878910 3.400655 4.299504 20 H 4.156058 4.824571 4.469019 3.271982 3.518168 21 H 4.587526 4.820790 4.017089 2.621720 2.361284 16 17 18 19 20 16 H 0.000000 17 H 2.487234 0.000000 18 H 4.304040 2.488433 0.000000 19 H 4.965366 4.302976 2.478340 0.000000 20 H 5.366764 5.890285 4.900417 2.755989 0.000000 21 H 4.689857 5.887306 5.545808 3.786213 1.769166 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.398129 0.800180 -1.107357 2 7 0 -1.565167 0.365263 -0.331943 3 6 0 -1.942117 0.726473 0.918136 4 6 0 -3.074373 -0.020453 1.160442 5 7 0 -3.329269 -0.792575 0.066902 6 7 0 -2.410509 -0.558944 -0.838608 7 1 0 -3.707695 -0.040985 2.035411 8 1 0 -1.398617 1.451475 1.504016 9 6 0 0.914607 0.322362 -0.517568 10 6 0 1.178905 -1.049614 -0.397972 11 6 0 2.389613 -1.490710 0.134033 12 6 0 3.352658 -0.564726 0.549222 13 6 0 3.096342 0.801765 0.431886 14 6 0 1.879950 1.242676 -0.097594 15 1 0 1.682344 2.308276 -0.185585 16 1 0 3.838975 1.526772 0.753253 17 1 0 4.297049 -0.909020 0.961621 18 1 0 2.584543 -2.555978 0.221922 19 1 0 0.431089 -1.770250 -0.720117 20 1 0 -0.557072 0.395000 -2.109617 21 1 0 -0.420735 1.890778 -1.174734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4948831 0.5283553 0.5040022 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 635.1125071346 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996332 -0.085102 -0.003393 0.008334 Ang= -9.82 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9114147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1086 63. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1721 543. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -512.600964984 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000067726 -0.000380347 0.000151976 2 7 -0.000447348 0.000523893 -0.000242610 3 6 0.000129240 -0.000121945 0.000217549 4 6 0.000254390 -0.000109603 0.000016342 5 7 0.000143047 -0.000130909 0.000103841 6 7 -0.000300882 0.000053805 -0.000044763 7 1 -0.000096157 0.000020604 0.000037187 8 1 0.000009049 0.000061896 0.000025884 9 6 0.000134257 0.000386256 0.000250741 10 6 0.000163675 -0.000062708 -0.000011689 11 6 -0.000134097 -0.000030287 -0.000069726 12 6 -0.000037567 0.000129616 0.000068232 13 6 0.000124693 -0.000062042 -0.000097779 14 6 0.000007613 -0.000221119 -0.000038472 15 1 0.000006308 0.000030174 -0.000014066 16 1 -0.000001335 -0.000001649 0.000022022 17 1 -0.000000208 0.000027057 0.000020007 18 1 -0.000015961 -0.000001066 -0.000007867 19 1 -0.000059496 0.000018080 -0.000062964 20 1 0.000165081 0.000045858 -0.000109450 21 1 -0.000112027 -0.000175566 -0.000214396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523893 RMS 0.000156838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275617 RMS 0.000089090 Search for a local minimum. Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= 1.36D-05 DEPred=-4.11D-05 R=-3.32D-01 Trust test=-3.32D-01 RLast= 4.15D-01 DXMaxT set to 1.03D+00 ITU= -1 1 0 1 1 1 1 1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00197 0.00946 0.01291 0.01484 Eigenvalues --- 0.01696 0.01751 0.01759 0.01765 0.01765 Eigenvalues --- 0.01768 0.01773 0.01775 0.01907 0.04846 Eigenvalues --- 0.05311 0.06119 0.06501 0.10005 0.10584 Eigenvalues --- 0.13830 0.15877 0.15994 0.16001 0.16002 Eigenvalues --- 0.16012 0.16026 0.21524 0.21995 0.22083 Eigenvalues --- 0.22917 0.23389 0.24096 0.24236 0.28347 Eigenvalues --- 0.30342 0.30929 0.34785 0.34811 0.34813 Eigenvalues --- 0.34813 0.34816 0.34843 0.34849 0.34888 Eigenvalues --- 0.34904 0.37850 0.38299 0.38509 0.38865 Eigenvalues --- 0.41148 0.41776 0.41803 0.42590 0.42891 Eigenvalues --- 0.44584 0.53553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.05836314D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.53666 0.07596 0.09537 0.29201 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06736098 RMS(Int)= 0.00213058 Iteration 2 RMS(Cart)= 0.00260843 RMS(Int)= 0.00001396 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00001368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77243 0.00013 0.00283 -0.00265 0.00018 2.77260 R2 2.86556 -0.00022 -0.00169 0.00163 -0.00006 2.86550 R3 2.06487 0.00016 0.00015 0.00019 0.00034 2.06521 R4 2.06530 0.00014 0.00036 -0.00093 -0.00057 2.06473 R5 2.56005 0.00028 0.00077 -0.00020 0.00056 2.56061 R6 2.55321 -0.00004 0.00021 -0.00191 -0.00172 2.55149 R7 2.60386 -0.00004 -0.00020 0.00014 -0.00006 2.60380 R8 2.03904 -0.00006 -0.00006 -0.00000 -0.00006 2.03899 R9 2.57515 -0.00004 0.00012 -0.00027 -0.00014 2.57500 R10 2.04151 0.00004 0.00009 -0.00002 0.00007 2.04158 R11 2.47738 0.00015 0.00128 -0.00118 0.00011 2.47749 R12 2.64998 -0.00003 -0.00070 0.00051 -0.00019 2.64979 R13 2.64240 0.00014 0.00120 -0.00069 0.00051 2.64291 R14 2.63440 0.00011 0.00081 -0.00043 0.00038 2.63478 R15 2.05479 -0.00003 0.00001 -0.00024 -0.00023 2.05455 R16 2.64378 -0.00008 -0.00093 0.00082 -0.00011 2.64368 R17 2.05322 0.00001 -0.00004 0.00009 0.00005 2.05327 R18 2.63667 0.00013 0.00096 -0.00064 0.00032 2.63699 R19 2.05319 -0.00001 -0.00002 0.00003 0.00001 2.05320 R20 2.64181 -0.00004 -0.00083 0.00081 -0.00002 2.64179 R21 2.05313 -0.00001 -0.00005 0.00008 0.00003 2.05316 R22 2.05476 -0.00002 0.00011 -0.00017 -0.00006 2.05471 A1 1.97105 0.00010 0.00092 -0.00075 0.00017 1.97122 A2 1.83295 -0.00003 -0.00039 0.00649 0.00610 1.83905 A3 1.88804 0.00015 -0.00077 -0.00450 -0.00527 1.88277 A4 1.94533 -0.00003 -0.00171 0.00178 0.00006 1.94539 A5 1.93512 -0.00017 0.00082 -0.00159 -0.00077 1.93435 A6 1.88649 -0.00002 0.00110 -0.00126 -0.00015 1.88634 A7 2.25236 -0.00001 0.00120 -0.00283 -0.00156 2.25080 A8 2.09703 0.00014 -0.00056 0.00174 0.00127 2.09830 A9 1.93299 -0.00013 -0.00032 0.00070 0.00043 1.93342 A10 1.81974 0.00009 0.00055 -0.00069 -0.00015 1.81959 A11 2.14127 -0.00003 -0.00159 0.00170 0.00012 2.14139 A12 2.32217 -0.00007 0.00101 -0.00101 0.00002 2.32219 A13 1.89624 -0.00005 -0.00024 -0.00032 -0.00054 1.89571 A14 2.25810 0.00002 0.00176 -0.00197 -0.00021 2.25789 A15 2.12882 0.00004 -0.00153 0.00229 0.00076 2.12959 A16 1.89887 0.00006 0.00018 0.00026 0.00047 1.89933 A17 1.87692 0.00002 -0.00023 0.00001 -0.00023 1.87670 A18 2.09974 0.00025 -0.00177 0.00351 0.00175 2.10148 A19 2.10259 -0.00027 0.00229 -0.00409 -0.00179 2.10079 A20 2.08082 0.00002 -0.00052 0.00059 0.00007 2.08089 A21 2.10110 -0.00001 0.00071 -0.00085 -0.00013 2.10097 A22 2.08693 0.00008 0.00002 0.00014 0.00016 2.08710 A23 2.09515 -0.00006 -0.00074 0.00071 -0.00003 2.09512 A24 2.09631 -0.00000 -0.00048 0.00056 0.00008 2.09639 A25 2.09082 0.00002 -0.00013 0.00030 0.00018 2.09100 A26 2.09604 -0.00002 0.00060 -0.00086 -0.00026 2.09578 A27 2.09072 0.00003 0.00017 -0.00006 0.00011 2.09083 A28 2.09582 -0.00004 0.00021 -0.00049 -0.00028 2.09554 A29 2.09664 0.00002 -0.00037 0.00055 0.00017 2.09682 A30 2.09506 -0.00001 0.00012 -0.00029 -0.00017 2.09489 A31 2.09798 0.00001 -0.00036 0.00041 0.00005 2.09803 A32 2.09014 0.00000 0.00024 -0.00012 0.00013 2.09026 A33 2.10234 -0.00002 -0.00000 0.00005 0.00005 2.10239 A34 2.08891 -0.00001 0.00062 -0.00108 -0.00045 2.08846 A35 2.09193 0.00003 -0.00064 0.00104 0.00040 2.09233 D1 1.16931 0.00017 0.07836 0.01982 0.09818 1.26749 D2 -1.92503 0.00004 0.06270 0.03112 0.09382 -1.83121 D3 -2.99058 0.00017 0.07653 0.02587 0.10240 -2.88817 D4 0.19826 0.00004 0.06087 0.03718 0.09805 0.29632 D5 -0.97923 0.00021 0.07725 0.02557 0.10282 -0.87641 D6 2.20961 0.00008 0.06159 0.03688 0.09847 2.30808 D7 1.06991 -0.00000 0.06798 -0.01549 0.05249 1.12240 D8 -2.08144 -0.00005 0.07239 -0.01592 0.05647 -2.02497 D9 -0.98868 -0.00001 0.06904 -0.02449 0.04455 -0.94413 D10 2.14316 -0.00006 0.07345 -0.02492 0.04853 2.19168 D11 -3.09110 0.00015 0.06824 -0.02301 0.04523 -3.04587 D12 0.04074 0.00010 0.07265 -0.02345 0.04920 0.08994 D13 -3.10252 -0.00021 -0.01093 0.00614 -0.00479 -3.10731 D14 0.03928 -0.00014 -0.00666 -0.00296 -0.00960 0.02967 D15 -0.00462 -0.00008 0.00354 -0.00429 -0.00074 -0.00536 D16 3.13718 -0.00002 0.00781 -0.01338 -0.00556 3.13163 D17 3.10697 0.00020 0.00693 -0.00090 0.00605 3.11303 D18 0.00461 0.00009 -0.00608 0.00858 0.00249 0.00710 D19 0.00296 0.00004 0.00020 -0.00142 -0.00122 0.00173 D20 -3.13141 -0.00001 -0.00426 -0.00197 -0.00623 -3.13764 D21 -3.13887 -0.00003 -0.00475 0.00906 0.00432 -3.13455 D22 0.00995 -0.00009 -0.00921 0.00851 -0.00069 0.00926 D23 -0.00028 0.00001 -0.00393 0.00675 0.00281 0.00253 D24 3.13473 0.00006 0.00012 0.00723 0.00737 -3.14109 D25 -0.00257 -0.00006 0.00604 -0.00925 -0.00321 -0.00578 D26 3.13253 -0.00003 0.00613 -0.00242 0.00372 3.13625 D27 -0.01271 -0.00001 0.00546 -0.00175 0.00373 -0.00898 D28 0.00057 0.00002 0.00177 -0.00197 -0.00020 0.00037 D29 3.13852 0.00004 0.00110 -0.00129 -0.00019 3.13833 D30 -3.12870 0.00004 -0.00626 0.00225 -0.00399 -3.13270 D31 0.01114 0.00002 -0.00981 0.00663 -0.00317 0.00798 D32 0.00324 -0.00001 -0.00189 0.00184 -0.00005 0.00319 D33 -3.14010 -0.00003 -0.00544 0.00622 0.00078 -3.13932 D34 -0.00343 -0.00001 -0.00050 0.00081 0.00031 -0.00311 D35 -3.14114 -0.00000 0.00094 -0.00091 0.00003 -3.14111 D36 -3.14135 -0.00003 0.00017 0.00013 0.00030 -3.14105 D37 0.00411 -0.00002 0.00161 -0.00159 0.00002 0.00413 D38 0.00247 -0.00002 -0.00067 0.00050 -0.00017 0.00230 D39 -3.13908 -0.00000 0.00114 -0.00114 -0.00000 -3.13908 D40 3.14017 -0.00002 -0.00211 0.00223 0.00012 3.14029 D41 -0.00137 -0.00001 -0.00031 0.00058 0.00028 -0.00109 D42 0.00133 0.00003 0.00054 -0.00063 -0.00009 0.00124 D43 3.14037 0.00001 0.00208 -0.00192 0.00016 3.14054 D44 -3.14031 0.00001 -0.00126 0.00102 -0.00025 -3.14056 D45 -0.00127 -0.00001 0.00028 -0.00028 -0.00000 -0.00127 D46 -0.00420 -0.00001 0.00074 -0.00055 0.00019 -0.00401 D47 3.13914 0.00001 0.00430 -0.00494 -0.00063 3.13851 D48 3.13993 0.00001 -0.00079 0.00074 -0.00005 3.13988 D49 0.00008 0.00003 0.00277 -0.00365 -0.00088 -0.00080 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.315307 0.001800 NO RMS Displacement 0.067400 0.001200 NO Predicted change in Energy=-3.615810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147701 0.064959 -0.124652 2 7 0 0.352129 0.349768 1.300046 3 6 0 0.191816 -0.472683 2.364911 4 6 0 0.474851 0.322888 3.453709 5 7 0 0.787071 1.572764 3.009751 6 7 0 0.707772 1.588961 1.701221 7 1 0 0.473255 0.072115 4.504556 8 1 0 -0.100909 -1.506299 2.264121 9 6 0 -1.316707 -0.056258 -0.499018 10 6 0 -2.172235 1.048836 -0.384869 11 6 0 -3.517218 0.938403 -0.735293 12 6 0 -4.021899 -0.277844 -1.207699 13 6 0 -3.175610 -1.381191 -1.324576 14 6 0 -1.828218 -1.270185 -0.968841 15 1 0 -1.171578 -2.132205 -1.058136 16 1 0 -3.560687 -2.329244 -1.689763 17 1 0 -5.069609 -0.362372 -1.482759 18 1 0 -4.171780 1.800791 -0.643599 19 1 0 -1.781390 1.994484 -0.017390 20 1 0 0.629594 0.888932 -0.656818 21 1 0 0.687216 -0.854619 -0.363604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467199 0.000000 3 C 2.547337 1.355014 0.000000 4 C 3.602530 2.157324 1.377869 0.000000 5 N 3.536489 2.146622 2.225759 1.362634 0.000000 6 N 2.443373 1.350193 2.226448 2.174490 1.311032 7 H 4.640648 3.218796 2.225780 1.080357 2.141231 8 H 2.870000 2.140016 1.078985 2.256666 3.290152 9 C 1.516356 2.487268 3.263608 4.356315 4.403528 10 C 2.533343 3.114490 3.932562 4.718977 4.533811 11 C 3.816728 4.411455 5.035807 5.819210 5.740616 12 C 4.321582 5.080827 5.527829 6.504641 6.658666 13 C 3.817796 4.725442 5.077131 6.249940 6.573818 14 C 2.529727 3.539211 3.978750 5.234592 5.545385 15 H 2.727530 3.747386 4.041052 5.393974 5.840446 16 H 4.683366 5.605907 5.828248 7.055117 7.497606 17 H 5.408086 6.135666 6.519151 7.455155 7.630734 18 H 4.684051 5.133125 5.767216 6.368933 6.163535 19 H 2.730561 2.998771 3.956743 4.464682 3.992296 20 H 1.092864 2.048658 3.343125 4.152202 3.733116 21 H 1.092610 2.081001 2.799301 4.000437 4.157124 6 7 8 9 10 6 N 0.000000 7 H 3.196015 0.000000 8 H 3.248300 2.800108 0.000000 9 C 3.412669 5.315656 3.348989 0.000000 10 C 3.596935 5.644385 4.223299 1.402208 0.000000 11 C 4.920402 6.643067 5.161804 2.426401 1.394264 12 C 5.858033 7.277275 5.379294 2.805243 2.420410 13 C 5.749600 7.028876 4.727387 2.427450 2.791924 14 C 4.662101 6.087416 3.673063 1.398569 2.416035 15 H 4.999308 6.205485 3.546193 2.154816 3.402003 16 H 6.713482 7.772310 5.317942 3.408780 3.878398 17 H 6.879212 8.170683 6.327374 3.891751 3.404651 18 H 5.417848 7.146199 5.996972 3.408955 2.151873 19 H 3.051884 5.406193 4.503864 2.157183 1.087222 20 H 2.460995 5.227946 3.847421 2.169418 2.819533 21 H 3.199219 4.960202 2.819711 2.161348 3.435120 11 12 13 14 15 11 C 0.000000 12 C 1.398973 0.000000 13 C 2.417532 1.395435 0.000000 14 C 2.790183 2.419510 1.397976 0.000000 15 H 3.877484 3.403727 2.156655 1.087304 0.000000 16 H 3.404470 2.157162 1.086485 2.154712 2.479036 17 H 2.158851 1.086508 2.156442 3.405121 4.302007 18 H 1.086542 2.159027 3.403100 3.876720 4.964022 19 H 2.154946 3.405905 3.879145 3.400811 4.299371 20 H 4.147849 4.827134 4.480953 3.286333 3.540134 21 H 4.585885 4.818810 4.015243 2.620385 2.360025 16 17 18 19 20 16 H 0.000000 17 H 2.487626 0.000000 18 H 4.304078 2.487883 0.000000 19 H 4.965617 4.302844 2.478632 0.000000 20 H 5.383501 5.893119 4.887213 2.728361 0.000000 21 H 4.688059 5.885223 5.544316 3.785666 1.768973 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.400090 0.679509 -1.186982 2 7 0 -1.566721 0.320179 -0.373024 3 6 0 -2.002484 0.875744 0.783488 4 6 0 -3.103627 0.122511 1.127939 5 7 0 -3.283645 -0.842295 0.182682 6 7 0 -2.346469 -0.723907 -0.726433 7 1 0 -3.760758 0.219271 1.979988 8 1 0 -1.512915 1.718848 1.245771 9 6 0 0.913690 0.269425 -0.550470 10 6 0 1.212277 -1.085752 -0.349157 11 6 0 2.423183 -1.462388 0.230347 12 6 0 3.351713 -0.488109 0.612103 13 6 0 3.061141 0.862235 0.413660 14 6 0 1.844823 1.238615 -0.163613 15 1 0 1.619656 2.291593 -0.314499 16 1 0 3.776979 1.624519 0.708531 17 1 0 4.296081 -0.782604 1.061482 18 1 0 2.645182 -2.515197 0.381618 19 1 0 0.491310 -1.843892 -0.644932 20 1 0 -0.552116 0.180484 -2.147303 21 1 0 -0.429332 1.758395 -1.357122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4623562 0.5318066 0.5038634 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 635.0173052517 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998738 0.049946 0.002383 -0.004631 Ang= 5.76 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9114147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 258. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1720 563. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 258. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1732 596. Error on total polarization charges = 0.00822 SCF Done: E(RB3LYP) = -512.600990668 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000144945 -0.000223457 -0.000067169 2 7 -0.000162891 0.000050643 -0.000219624 3 6 -0.000300005 0.000096918 0.000053949 4 6 -0.000008076 0.000024170 -0.000126033 5 7 -0.000396828 0.000324445 0.000523240 6 7 0.000615287 -0.000059373 -0.000085645 7 1 0.000203472 0.000008931 -0.000000505 8 1 0.000201903 -0.000098059 -0.000060347 9 6 0.000005930 0.000004151 0.000073562 10 6 0.000209590 -0.000081786 -0.000029683 11 6 -0.000116569 -0.000095209 -0.000048031 12 6 0.000009794 0.000126933 0.000085472 13 6 0.000164418 -0.000062771 -0.000023847 14 6 -0.000242825 -0.000039931 -0.000020020 15 1 -0.000014524 -0.000019863 -0.000122516 16 1 -0.000005312 0.000009783 0.000005326 17 1 0.000009868 0.000005782 -0.000003591 18 1 0.000017765 0.000006610 -0.000016237 19 1 0.000004377 0.000041742 -0.000001488 20 1 -0.000035817 0.000067245 0.000308152 21 1 -0.000014615 -0.000086903 -0.000224963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615287 RMS 0.000162737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354905 RMS 0.000112486 Search for a local minimum. Step number 17 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -2.57D-05 DEPred=-3.62D-05 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 1.7322D+00 8.1620D-01 Trust test= 7.10D-01 RLast= 2.72D-01 DXMaxT set to 1.03D+00 ITU= 1 -1 1 0 1 1 1 1 1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00184 0.00922 0.01290 0.01626 Eigenvalues --- 0.01733 0.01756 0.01764 0.01765 0.01765 Eigenvalues --- 0.01769 0.01771 0.01853 0.01971 0.04772 Eigenvalues --- 0.05546 0.06121 0.07535 0.10013 0.10592 Eigenvalues --- 0.14682 0.15896 0.15996 0.16000 0.16004 Eigenvalues --- 0.16016 0.16100 0.21769 0.21995 0.22192 Eigenvalues --- 0.22852 0.23381 0.24082 0.24958 0.28349 Eigenvalues --- 0.30325 0.31266 0.34778 0.34812 0.34813 Eigenvalues --- 0.34813 0.34817 0.34844 0.34863 0.34898 Eigenvalues --- 0.35044 0.37942 0.38307 0.38532 0.38961 Eigenvalues --- 0.41370 0.41774 0.41834 0.42505 0.43190 Eigenvalues --- 0.44779 0.53866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.14115248D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22058 0.40211 0.20744 0.07001 0.00011 RFO-DIIS coefs: 0.01634 -0.03994 0.15545 -0.03209 Iteration 1 RMS(Cart)= 0.03675098 RMS(Int)= 0.00049988 Iteration 2 RMS(Cart)= 0.00065272 RMS(Int)= 0.00001324 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77260 0.00017 0.00188 -0.00039 0.00149 2.77409 R2 2.86550 -0.00000 -0.00074 0.00014 -0.00059 2.86490 R3 2.06521 -0.00012 -0.00016 -0.00001 -0.00016 2.06505 R4 2.06473 0.00012 0.00018 0.00012 0.00030 2.06503 R5 2.56061 -0.00001 0.00034 -0.00038 -0.00003 2.56057 R6 2.55149 0.00032 0.00048 -0.00004 0.00044 2.55194 R7 2.60380 0.00017 -0.00024 0.00037 0.00013 2.60392 R8 2.03899 0.00004 -0.00003 0.00002 -0.00001 2.03898 R9 2.57500 -0.00001 0.00026 -0.00033 -0.00008 2.57492 R10 2.04158 -0.00000 -0.00001 -0.00000 -0.00002 2.04156 R11 2.47749 0.00028 0.00042 0.00020 0.00062 2.47811 R12 2.64979 -0.00013 -0.00031 -0.00019 -0.00050 2.64929 R13 2.64291 0.00016 0.00038 0.00018 0.00056 2.64347 R14 2.63478 0.00005 0.00030 0.00013 0.00044 2.63521 R15 2.05455 0.00004 0.00010 -0.00007 0.00003 2.05458 R16 2.64368 -0.00012 -0.00050 -0.00010 -0.00060 2.64308 R17 2.05327 -0.00001 -0.00005 0.00001 -0.00004 2.05323 R18 2.63699 0.00005 0.00039 0.00008 0.00046 2.63745 R19 2.05320 -0.00001 -0.00000 -0.00002 -0.00002 2.05319 R20 2.64179 -0.00013 -0.00056 -0.00005 -0.00062 2.64117 R21 2.05316 -0.00001 -0.00003 0.00000 -0.00003 2.05313 R22 2.05471 0.00002 0.00015 -0.00009 0.00006 2.05476 A1 1.97122 0.00012 -0.00011 0.00043 0.00034 1.97156 A2 1.83905 -0.00035 -0.00030 -0.00030 -0.00061 1.83844 A3 1.88277 0.00024 -0.00016 0.00063 0.00048 1.88325 A4 1.94539 0.00006 -0.00085 -0.00031 -0.00114 1.94424 A5 1.93435 -0.00013 0.00075 -0.00012 0.00067 1.93501 A6 1.88634 0.00005 0.00063 -0.00034 0.00025 1.88659 A7 2.25080 0.00011 0.00021 0.00045 0.00060 2.25141 A8 2.09830 0.00005 0.00026 -0.00021 -0.00000 2.09829 A9 1.93342 -0.00016 -0.00015 -0.00025 -0.00042 1.93300 A10 1.81959 0.00005 0.00023 -0.00004 0.00020 1.81979 A11 2.14139 -0.00007 -0.00078 0.00049 -0.00030 2.14109 A12 2.32219 0.00002 0.00056 -0.00045 0.00011 2.32230 A13 1.89571 0.00018 0.00000 0.00035 0.00036 1.89606 A14 2.25789 -0.00002 0.00092 -0.00058 0.00035 2.25824 A15 2.12959 -0.00016 -0.00094 0.00023 -0.00071 2.12887 A16 1.89933 -0.00023 0.00007 -0.00061 -0.00054 1.89879 A17 1.87670 0.00016 -0.00014 0.00054 0.00042 1.87711 A18 2.10148 -0.00026 -0.00141 0.00046 -0.00094 2.10054 A19 2.10079 0.00029 0.00169 -0.00056 0.00114 2.10194 A20 2.08089 -0.00003 -0.00031 0.00009 -0.00021 2.08068 A21 2.10097 0.00001 0.00044 -0.00015 0.00029 2.10126 A22 2.08710 0.00001 -0.00010 0.00021 0.00010 2.08720 A23 2.09512 -0.00002 -0.00033 -0.00006 -0.00039 2.09472 A24 2.09639 0.00000 -0.00032 0.00011 -0.00021 2.09619 A25 2.09100 -0.00001 -0.00009 0.00002 -0.00007 2.09093 A26 2.09578 0.00001 0.00041 -0.00013 0.00028 2.09606 A27 2.09083 0.00001 0.00003 0.00001 0.00005 2.09087 A28 2.09554 -0.00001 0.00025 -0.00012 0.00013 2.09567 A29 2.09682 -0.00000 -0.00029 0.00011 -0.00018 2.09664 A30 2.09489 -0.00001 0.00017 -0.00008 0.00009 2.09498 A31 2.09803 -0.00000 -0.00021 0.00003 -0.00018 2.09785 A32 2.09026 0.00001 0.00004 0.00005 0.00009 2.09035 A33 2.10239 0.00000 -0.00002 0.00000 -0.00001 2.10238 A34 2.08846 0.00007 0.00059 -0.00015 0.00044 2.08890 A35 2.09233 -0.00007 -0.00058 0.00015 -0.00043 2.09190 D1 1.26749 0.00009 0.03989 0.00020 0.04009 1.30758 D2 -1.83121 0.00004 0.03327 0.00053 0.03379 -1.79742 D3 -2.88817 0.00000 0.03861 -0.00013 0.03847 -2.84970 D4 0.29632 -0.00004 0.03200 0.00020 0.03217 0.32849 D5 -0.87641 0.00000 0.03903 -0.00038 0.03868 -0.83773 D6 2.30808 -0.00004 0.03242 -0.00005 0.03239 2.34046 D7 1.12240 -0.00021 0.03904 -0.00045 0.03859 1.16099 D8 -2.02497 -0.00025 0.03733 -0.00058 0.03674 -1.98823 D9 -0.94413 0.00012 0.04007 -0.00014 0.03993 -0.90420 D10 2.19168 0.00008 0.03836 -0.00027 0.03809 2.22977 D11 -3.04587 0.00010 0.03934 0.00058 0.03992 -3.00595 D12 0.08994 0.00006 0.03763 0.00045 0.03808 0.12802 D13 -3.10731 0.00002 -0.00465 -0.00002 -0.00464 -3.11195 D14 0.02967 0.00013 0.00066 0.00056 0.00124 0.03092 D15 -0.00536 0.00006 0.00150 -0.00032 0.00118 -0.00418 D16 3.13163 0.00017 0.00681 0.00026 0.00707 3.13869 D17 3.11303 -0.00014 0.00241 -0.00006 0.00240 3.11543 D18 0.00710 -0.00018 -0.00304 0.00019 -0.00285 0.00425 D19 0.00173 0.00008 0.00052 0.00034 0.00087 0.00260 D20 -3.13764 0.00011 0.00435 -0.00060 0.00374 -3.13390 D21 -3.13455 -0.00005 -0.00559 -0.00034 -0.00591 -3.14046 D22 0.00926 -0.00001 -0.00176 -0.00128 -0.00304 0.00622 D23 0.00253 -0.00019 -0.00241 -0.00024 -0.00266 -0.00012 D24 -3.14109 -0.00023 -0.00589 0.00062 -0.00528 3.13682 D25 -0.00578 0.00022 0.00329 0.00003 0.00333 -0.00246 D26 3.13625 -0.00000 -0.00001 -0.00007 -0.00009 3.13616 D27 -0.00898 -0.00000 0.00071 -0.00008 0.00062 -0.00836 D28 0.00037 0.00003 0.00167 0.00006 0.00173 0.00210 D29 3.13833 0.00003 0.00238 0.00005 0.00243 3.14076 D30 -3.13270 0.00001 -0.00021 -0.00005 -0.00027 -3.13296 D31 0.00798 -0.00003 -0.00186 -0.00031 -0.00218 0.00580 D32 0.00319 -0.00003 -0.00192 -0.00018 -0.00209 0.00109 D33 -3.13932 -0.00007 -0.00357 -0.00044 -0.00400 3.13986 D34 -0.00311 -0.00001 -0.00018 0.00012 -0.00006 -0.00317 D35 -3.14111 0.00000 0.00040 -0.00009 0.00031 -3.14081 D36 -3.14105 -0.00001 -0.00090 0.00014 -0.00077 3.14137 D37 0.00413 0.00000 -0.00032 -0.00008 -0.00040 0.00373 D38 0.00230 -0.00002 -0.00108 -0.00019 -0.00127 0.00103 D39 -3.13908 0.00001 0.00023 -0.00022 0.00001 -3.13907 D40 3.14029 -0.00003 -0.00166 0.00002 -0.00163 3.13866 D41 -0.00109 -0.00000 -0.00034 -0.00001 -0.00035 -0.00144 D42 0.00124 0.00002 0.00083 0.00007 0.00090 0.00215 D43 3.14054 0.00003 0.00153 0.00009 0.00162 -3.14103 D44 -3.14056 -0.00000 -0.00048 0.00011 -0.00038 -3.14094 D45 -0.00127 -0.00000 0.00022 0.00013 0.00034 -0.00093 D46 -0.00401 0.00000 0.00068 0.00011 0.00079 -0.00322 D47 3.13851 0.00004 0.00233 0.00037 0.00270 3.14121 D48 3.13988 -0.00000 -0.00002 0.00009 0.00007 3.13995 D49 -0.00080 0.00004 0.00164 0.00035 0.00199 0.00119 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.153224 0.001800 NO RMS Displacement 0.036724 0.001200 NO Predicted change in Energy=-6.393585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141310 0.078223 -0.121197 2 7 0 0.342815 0.350140 1.307244 3 6 0 0.226500 -0.494168 2.360636 4 6 0 0.487681 0.295523 3.459218 5 7 0 0.743540 1.564085 3.032671 6 7 0 0.653298 1.596289 1.724818 7 1 0 0.509676 0.028487 4.505812 8 1 0 -0.019826 -1.538359 2.245812 9 6 0 -1.321599 -0.047071 -0.498792 10 6 0 -2.171723 1.064809 -0.418432 11 6 0 -3.516011 0.952100 -0.771707 12 6 0 -4.024907 -0.273587 -1.213245 13 6 0 -3.183467 -1.383865 -1.298022 14 6 0 -1.837239 -1.270303 -0.939977 15 1 0 -1.184342 -2.137227 -1.006790 16 1 0 -3.571800 -2.338965 -1.640657 17 1 0 -5.071824 -0.360281 -1.490609 18 1 0 -4.166109 1.820228 -0.706454 19 1 0 -1.777526 2.018300 -0.075579 20 1 0 0.618075 0.911024 -0.643978 21 1 0 0.687042 -0.835382 -0.369475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467988 0.000000 3 C 2.548408 1.354998 0.000000 4 C 3.603687 2.157535 1.377937 0.000000 5 N 3.537986 2.147403 2.226065 1.362591 0.000000 6 N 2.444264 1.350427 2.226305 2.174297 1.311358 7 H 4.641916 3.219028 2.226014 1.080348 2.140771 8 H 2.870894 2.139824 1.078979 2.256776 3.290446 9 C 1.516041 2.487935 3.282200 4.365399 4.396801 10 C 2.532158 3.132350 3.988120 4.764494 4.545123 11 C 3.816126 4.424356 5.090152 5.861857 5.743830 12 C 4.321308 5.081230 5.558393 6.520678 6.644014 13 C 3.817953 4.714748 5.079883 6.239311 6.547266 14 C 2.530529 3.525404 3.969313 5.216318 5.520516 15 H 2.729442 3.724777 4.003708 5.353426 5.808071 16 H 4.683881 5.589778 5.817276 7.030550 7.462972 17 H 5.407804 6.136041 6.551507 7.472547 7.614571 18 H 4.683051 5.152333 5.835965 6.429254 6.176675 19 H 2.729087 3.031634 4.032835 4.538052 4.027816 20 H 1.092777 2.048811 3.340000 4.151152 3.736305 21 H 1.092767 2.082149 2.789629 3.997196 4.163560 6 7 8 9 10 6 N 0.000000 7 H 3.195710 0.000000 8 H 3.248161 2.800532 0.000000 9 C 3.397837 5.329667 3.383993 0.000000 10 C 3.585629 5.701934 4.301784 1.401943 0.000000 11 C 4.902117 6.701598 5.247010 2.426575 1.394494 12 C 5.832174 7.304882 5.441084 2.805285 2.420190 13 C 5.721857 7.022715 4.753025 2.427414 2.791650 14 C 4.639101 6.070542 3.677512 1.398865 2.415913 15 H 4.977725 6.160260 3.506303 2.155378 3.402076 16 H 6.683120 7.748700 5.325610 3.408817 3.878109 17 H 6.851581 8.201301 6.393073 3.891784 3.404560 18 H 5.402584 7.227795 6.098167 3.408983 2.152020 19 H 3.054248 5.493614 4.596541 2.157020 1.087237 20 H 2.466175 5.225989 3.841521 2.168262 2.803122 21 H 3.209396 4.954407 2.798851 2.161666 3.433025 11 12 13 14 15 11 C 0.000000 12 C 1.398657 0.000000 13 C 2.417504 1.395681 0.000000 14 C 2.790280 2.419506 1.397649 0.000000 15 H 3.877613 3.403613 2.156124 1.087334 0.000000 16 H 3.404305 2.157260 1.086470 2.154459 2.478394 17 H 2.158638 1.086500 2.156549 3.404978 4.301643 18 H 1.086523 2.158897 3.403197 3.876796 4.964130 19 H 2.154926 3.405547 3.878887 3.400832 4.299701 20 H 4.136262 4.825417 4.488431 3.297630 3.559800 21 H 4.585034 4.819753 4.017944 2.624238 2.367077 16 17 18 19 20 16 H 0.000000 17 H 2.487524 0.000000 18 H 4.304048 2.487939 0.000000 19 H 4.965345 4.302599 2.478419 0.000000 20 H 5.395447 5.891345 4.870212 2.699638 0.000000 21 H 4.691951 5.886187 5.542463 3.782060 1.769193 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.400973 0.612071 -1.221521 2 7 0 -1.567536 0.293424 -0.389305 3 6 0 -2.030626 0.934400 0.711021 4 6 0 -3.119546 0.187957 1.105720 5 7 0 -3.265792 -0.857855 0.244590 6 7 0 -2.320811 -0.793624 -0.662354 7 1 0 -3.791777 0.342741 1.937164 8 1 0 -1.568765 1.827502 1.102490 9 6 0 0.913769 0.242235 -0.563452 10 6 0 1.236114 -1.102198 -0.330987 11 6 0 2.448035 -1.443690 0.268384 12 6 0 3.353602 -0.444230 0.638882 13 6 0 3.040067 0.896038 0.408011 14 6 0 1.823365 1.236970 -0.189339 15 1 0 1.581877 2.282065 -0.367542 16 1 0 3.738944 1.677652 0.692734 17 1 0 4.298734 -0.710971 1.103700 18 1 0 2.688365 -2.488753 0.443366 19 1 0 0.533270 -1.880243 -0.618635 20 1 0 -0.550311 0.059303 -2.152277 21 1 0 -0.434215 1.679776 -1.451828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4495683 0.5326860 0.5031276 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 634.8257895499 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999719 0.023524 0.000977 -0.002792 Ang= 2.72 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9156027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1722 583. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 5.31D-14 for 1690 1585. Error on total polarization charges = 0.00823 SCF Done: E(RB3LYP) = -512.600992760 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000057409 0.000042932 0.000036872 2 7 0.000413668 -0.000048879 -0.000050294 3 6 -0.000119963 -0.000019612 0.000029002 4 6 -0.000130941 0.000064372 0.000008330 5 7 -0.000130561 0.000006827 0.000017310 6 7 0.000146066 0.000044426 -0.000145494 7 1 0.000038048 -0.000024219 0.000003888 8 1 0.000043946 -0.000044647 0.000009612 9 6 -0.000047881 -0.000091346 -0.000218785 10 6 -0.000016665 0.000036996 0.000039022 11 6 0.000026049 -0.000017609 0.000069872 12 6 0.000010948 -0.000055352 -0.000000917 13 6 -0.000065334 -0.000012157 0.000020214 14 6 -0.000054817 0.000024950 -0.000010172 15 1 -0.000003292 0.000003980 -0.000041902 16 1 -0.000004574 -0.000000376 -0.000008008 17 1 0.000001627 0.000008920 -0.000013917 18 1 0.000001937 0.000006685 -0.000014579 19 1 0.000030701 -0.000012766 0.000039851 20 1 -0.000047397 0.000027178 0.000205536 21 1 -0.000034158 0.000059696 0.000024559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413668 RMS 0.000081882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219408 RMS 0.000066234 Search for a local minimum. Step number 18 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -2.09D-06 DEPred=-6.39D-06 R= 3.27D-01 Trust test= 3.27D-01 RLast= 1.30D-01 DXMaxT set to 1.03D+00 ITU= 0 1 -1 1 0 1 1 1 1 1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00157 0.00933 0.01267 0.01625 Eigenvalues --- 0.01731 0.01752 0.01764 0.01765 0.01765 Eigenvalues --- 0.01769 0.01772 0.01811 0.02116 0.04960 Eigenvalues --- 0.05419 0.06110 0.07318 0.09988 0.10626 Eigenvalues --- 0.14148 0.15903 0.15995 0.16001 0.16007 Eigenvalues --- 0.16021 0.16089 0.21776 0.21932 0.21998 Eigenvalues --- 0.22780 0.23436 0.24196 0.25455 0.28431 Eigenvalues --- 0.30379 0.31687 0.34768 0.34812 0.34813 Eigenvalues --- 0.34813 0.34816 0.34846 0.34861 0.34910 Eigenvalues --- 0.35052 0.37948 0.38289 0.38515 0.38966 Eigenvalues --- 0.41294 0.41771 0.41817 0.42498 0.43212 Eigenvalues --- 0.45543 0.53555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.33723672D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.07701 -0.64723 0.42216 -0.72840 -0.00733 RFO-DIIS coefs: -0.08882 0.00180 -0.02918 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04364881 RMS(Int)= 0.00060331 Iteration 2 RMS(Cart)= 0.00083630 RMS(Int)= 0.00001035 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77409 -0.00009 -0.00131 0.00037 -0.00094 2.77315 R2 2.86490 0.00016 0.00048 0.00004 0.00052 2.86542 R3 2.06505 -0.00010 0.00003 0.00011 0.00014 2.06519 R4 2.06503 -0.00007 0.00011 -0.00015 -0.00004 2.06499 R5 2.56057 0.00005 -0.00005 0.00012 0.00008 2.56065 R6 2.55194 0.00000 0.00005 0.00013 0.00020 2.55213 R7 2.60392 0.00002 -0.00004 0.00015 0.00011 2.60403 R8 2.03898 0.00003 0.00004 -0.00004 0.00000 2.03898 R9 2.57492 0.00002 -0.00006 -0.00006 -0.00013 2.57479 R10 2.04156 0.00001 -0.00001 0.00003 0.00003 2.04159 R11 2.47811 0.00001 0.00017 -0.00024 -0.00007 2.47804 R12 2.64929 -0.00002 0.00019 -0.00004 0.00015 2.64944 R13 2.64347 0.00006 -0.00038 0.00019 -0.00019 2.64328 R14 2.63521 -0.00002 -0.00040 0.00010 -0.00030 2.63491 R15 2.05458 0.00001 0.00000 0.00000 0.00000 2.05458 R16 2.64308 0.00003 0.00042 -0.00014 0.00028 2.64336 R17 2.05323 0.00000 0.00002 0.00000 0.00002 2.05325 R18 2.63745 -0.00004 -0.00042 0.00010 -0.00032 2.63713 R19 2.05319 0.00000 -0.00002 0.00002 -0.00001 2.05318 R20 2.64117 0.00004 0.00041 -0.00008 0.00033 2.64151 R21 2.05313 0.00001 0.00001 -0.00001 0.00001 2.05314 R22 2.05476 -0.00000 -0.00008 0.00000 -0.00008 2.05468 A1 1.97156 0.00002 0.00032 -0.00002 0.00030 1.97186 A2 1.83844 -0.00021 -0.00133 -0.00138 -0.00271 1.83573 A3 1.88325 0.00008 0.00204 0.00081 0.00285 1.88610 A4 1.94424 0.00008 0.00035 0.00006 0.00041 1.94465 A5 1.93501 -0.00002 -0.00045 -0.00005 -0.00051 1.93450 A6 1.88659 0.00005 -0.00096 0.00058 -0.00038 1.88621 A7 2.25141 0.00015 0.00009 0.00082 0.00085 2.25225 A8 2.09829 -0.00022 -0.00041 -0.00052 -0.00099 2.09730 A9 1.93300 0.00007 0.00030 -0.00033 -0.00006 1.93295 A10 1.81979 -0.00006 -0.00011 -0.00004 -0.00014 1.81966 A11 2.14109 0.00005 -0.00001 0.00028 0.00025 2.14134 A12 2.32230 0.00001 0.00015 -0.00024 -0.00011 2.32219 A13 1.89606 0.00002 -0.00000 0.00021 0.00020 1.89627 A14 2.25824 -0.00002 -0.00024 -0.00001 -0.00025 2.25798 A15 2.12887 -0.00000 0.00024 -0.00019 0.00005 2.12892 A16 1.89879 0.00003 0.00021 -0.00029 -0.00010 1.89869 A17 1.87711 -0.00005 -0.00037 0.00045 0.00009 1.87721 A18 2.10054 -0.00020 0.00074 -0.00075 -0.00002 2.10052 A19 2.10194 0.00022 -0.00101 0.00095 -0.00007 2.10187 A20 2.08068 -0.00002 0.00030 -0.00021 0.00008 2.08077 A21 2.10126 0.00000 -0.00041 0.00020 -0.00021 2.10105 A22 2.08720 -0.00004 0.00009 -0.00019 -0.00011 2.08709 A23 2.09472 0.00004 0.00033 -0.00001 0.00031 2.09504 A24 2.09619 0.00002 0.00031 -0.00009 0.00022 2.09641 A25 2.09093 -0.00001 -0.00001 -0.00002 -0.00003 2.09090 A26 2.09606 -0.00001 -0.00030 0.00011 -0.00019 2.09587 A27 2.09087 0.00000 -0.00005 0.00001 -0.00004 2.09083 A28 2.09567 -0.00001 -0.00018 0.00002 -0.00016 2.09551 A29 2.09664 0.00000 0.00023 -0.00003 0.00020 2.09684 A30 2.09498 -0.00002 -0.00015 0.00004 -0.00011 2.09487 A31 2.09785 0.00000 0.00021 -0.00008 0.00013 2.09798 A32 2.09035 0.00002 -0.00006 0.00004 -0.00002 2.09033 A33 2.10238 0.00001 0.00001 0.00005 0.00006 2.10243 A34 2.08890 0.00001 -0.00033 0.00018 -0.00015 2.08875 A35 2.09190 -0.00002 0.00033 -0.00023 0.00009 2.09200 D1 1.30758 -0.00006 -0.04038 0.00012 -0.04026 1.26732 D2 -1.79742 0.00004 -0.03430 0.00105 -0.03324 -1.83066 D3 -2.84970 -0.00009 -0.04065 -0.00074 -0.04139 -2.89109 D4 0.32849 0.00001 -0.03456 0.00019 -0.03437 0.29412 D5 -0.83773 -0.00011 -0.04147 -0.00038 -0.04185 -0.87957 D6 2.34046 -0.00000 -0.03539 0.00056 -0.03483 2.30563 D7 1.16099 -0.00017 -0.04845 -0.00079 -0.04924 1.11174 D8 -1.98823 -0.00013 -0.04902 -0.00140 -0.05042 -2.03864 D9 -0.90420 0.00003 -0.04720 0.00094 -0.04626 -0.95046 D10 2.22977 0.00007 -0.04777 0.00034 -0.04744 2.18233 D11 -3.00595 -0.00007 -0.04591 0.00020 -0.04571 -3.05167 D12 0.12802 -0.00003 -0.04648 -0.00040 -0.04689 0.08113 D13 -3.11195 0.00016 0.00613 0.00021 0.00635 -3.10561 D14 0.03092 0.00012 0.00440 0.00116 0.00557 0.03649 D15 -0.00418 0.00006 0.00051 -0.00066 -0.00015 -0.00433 D16 3.13869 0.00002 -0.00122 0.00029 -0.00093 3.13776 D17 3.11543 -0.00015 -0.00516 -0.00052 -0.00567 3.10976 D18 0.00425 -0.00006 -0.00010 0.00024 0.00014 0.00439 D19 0.00260 -0.00003 -0.00072 0.00084 0.00012 0.00272 D20 -3.13390 -0.00000 0.00125 -0.00101 0.00024 -3.13366 D21 -3.14046 0.00001 0.00127 -0.00026 0.00101 -3.13945 D22 0.00622 0.00004 0.00324 -0.00211 0.00113 0.00736 D23 -0.00012 -0.00001 0.00070 -0.00073 -0.00004 -0.00016 D24 3.13682 -0.00003 -0.00109 0.00095 -0.00015 3.13668 D25 -0.00246 0.00004 -0.00037 0.00031 -0.00006 -0.00251 D26 3.13616 0.00005 -0.00102 -0.00065 -0.00166 3.13450 D27 -0.00836 0.00002 -0.00189 -0.00018 -0.00207 -0.01043 D28 0.00210 0.00000 -0.00045 -0.00005 -0.00050 0.00160 D29 3.14076 -0.00002 -0.00132 0.00042 -0.00091 3.13985 D30 -3.13296 -0.00005 0.00157 0.00037 0.00194 -3.13102 D31 0.00580 -0.00005 0.00221 -0.00003 0.00218 0.00798 D32 0.00109 -0.00000 0.00101 -0.00023 0.00078 0.00188 D33 3.13986 -0.00000 0.00165 -0.00062 0.00102 3.14088 D34 -0.00317 -0.00000 -0.00050 0.00047 -0.00002 -0.00319 D35 -3.14081 0.00001 -0.00050 0.00072 0.00022 -3.14058 D36 3.14137 0.00002 0.00038 0.00000 0.00038 -3.14143 D37 0.00373 0.00003 0.00038 0.00025 0.00063 0.00436 D38 0.00103 0.00001 0.00089 -0.00061 0.00028 0.00131 D39 -3.13907 0.00001 0.00048 -0.00048 0.00001 -3.13906 D40 3.13866 -0.00000 0.00089 -0.00086 0.00003 3.13869 D41 -0.00144 0.00000 0.00049 -0.00073 -0.00024 -0.00168 D42 0.00215 -0.00001 -0.00033 0.00033 -0.00000 0.00214 D43 -3.14103 0.00000 -0.00060 -0.00021 -0.00081 3.14135 D44 -3.14094 -0.00001 0.00007 0.00020 0.00027 -3.14067 D45 -0.00093 -0.00000 -0.00020 -0.00034 -0.00054 -0.00147 D46 -0.00322 0.00000 -0.00062 0.00009 -0.00053 -0.00375 D47 3.14121 0.00001 -0.00126 0.00049 -0.00077 3.14044 D48 3.13995 -0.00000 -0.00035 0.00062 0.00027 3.14022 D49 0.00119 -0.00000 -0.00099 0.00102 0.00003 0.00122 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.148490 0.001800 NO RMS Displacement 0.043783 0.001200 NO Predicted change in Energy=-1.078896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147065 0.057386 -0.123015 2 7 0 0.352600 0.347780 1.300696 3 6 0 0.190969 -0.468280 2.370300 4 6 0 0.474486 0.333321 3.454699 5 7 0 0.787131 1.580729 3.004486 6 7 0 0.710788 1.588680 1.695414 7 1 0 0.475425 0.087853 4.506806 8 1 0 -0.098404 -1.503366 2.275110 9 6 0 -1.317442 -0.062064 -0.497393 10 6 0 -2.172157 1.042615 -0.375668 11 6 0 -3.517080 0.935822 -0.727736 12 6 0 -4.022351 -0.276328 -1.209450 13 6 0 -3.176533 -1.379158 -1.335176 14 6 0 -1.829395 -1.271819 -0.977945 15 1 0 -1.173020 -2.133078 -1.075968 16 1 0 -3.561996 -2.323914 -1.708381 17 1 0 -5.069949 -0.357955 -1.485769 18 1 0 -4.170822 1.798213 -0.630505 19 1 0 -1.780812 1.985348 -0.001247 20 1 0 0.629270 0.880914 -0.655556 21 1 0 0.685793 -0.862701 -0.362403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467489 0.000000 3 C 2.548504 1.355039 0.000000 4 C 3.603246 2.157497 1.377994 0.000000 5 N 3.537163 2.147529 2.226216 1.362521 0.000000 6 N 2.443221 1.350531 2.226379 2.174131 1.311320 7 H 4.641550 3.218973 2.225951 1.080363 2.140748 8 H 2.871795 2.140006 1.078981 2.256780 3.290563 9 C 1.516314 2.487998 3.265574 4.357335 4.403538 10 C 2.532450 3.109243 3.925240 4.709515 4.524643 11 C 3.816189 4.408486 5.031794 5.812776 5.733378 12 C 4.321544 5.082375 5.532045 6.507496 6.658606 13 C 3.818285 4.731270 5.089236 6.261424 6.580595 14 C 2.530630 3.546323 3.992279 5.247159 5.553647 15 H 2.729263 3.759082 4.063100 5.415196 5.855310 16 H 4.684134 5.613961 5.844978 7.071880 7.508146 17 H 5.408035 6.137302 6.523702 7.458340 7.630614 18 H 4.683181 5.127830 5.759084 6.357177 6.151566 19 H 2.729208 2.987998 3.941123 4.445124 3.973976 20 H 1.092849 2.046387 3.341891 4.149459 3.729687 21 H 1.092746 2.083790 2.805011 4.005670 4.161317 6 7 8 9 10 6 N 0.000000 7 H 3.195590 0.000000 8 H 3.248320 2.800308 0.000000 9 C 3.412781 5.317786 3.354128 0.000000 10 C 3.591510 5.635585 4.220083 1.402024 0.000000 11 C 4.916579 6.637739 5.162758 2.426364 1.394336 12 C 5.858250 7.282733 5.389354 2.805257 2.420335 13 C 5.753591 7.043982 4.745996 2.427517 2.791848 14 C 4.667102 6.102737 3.692196 1.398762 2.415953 15 H 5.008071 6.230351 3.575061 2.155158 3.402017 16 H 6.719442 7.793968 5.342094 3.408883 3.878311 17 H 6.879406 8.176849 6.338173 3.891754 3.404573 18 H 5.411463 7.134768 5.993965 3.408831 2.151867 19 H 3.040408 5.386431 4.492597 2.157028 1.087239 20 H 2.456550 5.225188 3.847480 2.168850 2.820014 21 H 3.200704 4.965582 2.825224 2.161525 3.434863 11 12 13 14 15 11 C 0.000000 12 C 1.398804 0.000000 13 C 2.417455 1.395510 0.000000 14 C 2.790083 2.419432 1.397825 0.000000 15 H 3.877374 3.403531 2.156304 1.087292 0.000000 16 H 3.404344 2.157190 1.086475 2.154610 2.478623 17 H 2.158674 1.086497 2.156515 3.405028 4.301750 18 H 1.086532 2.158922 3.403067 3.876609 4.963900 19 H 2.154975 3.405794 3.879086 3.400800 4.299520 20 H 4.147342 4.825307 4.478163 3.283783 3.536826 21 H 4.586098 4.819537 4.016289 2.621534 2.361825 16 17 18 19 20 16 H 0.000000 17 H 2.487664 0.000000 18 H 4.304001 2.487763 0.000000 19 H 4.965548 4.302708 2.478535 0.000000 20 H 5.380156 5.891107 4.887019 2.730639 0.000000 21 H 4.689404 5.886024 5.544281 3.784965 1.768990 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.398646 0.702372 -1.173071 2 7 0 -1.566960 0.329532 -0.367119 3 6 0 -2.005227 0.863318 0.798697 4 6 0 -3.106113 0.102584 1.127638 5 7 0 -3.283392 -0.845975 0.165727 6 7 0 -2.346212 -0.708189 -0.741063 7 1 0 -3.766672 0.185002 1.978551 8 1 0 -1.520086 1.701315 1.274722 9 6 0 0.914323 0.280115 -0.542975 10 6 0 1.205209 -1.078414 -0.354686 11 6 0 2.415943 -1.467722 0.216921 12 6 0 3.351934 -0.502798 0.603570 13 6 0 3.069655 0.851060 0.416924 14 6 0 1.853750 1.240059 -0.152436 15 1 0 1.636139 2.295683 -0.295638 16 1 0 3.791754 1.606137 0.715017 17 1 0 4.296092 -0.807176 1.046736 18 1 0 2.631993 -2.523225 0.357593 19 1 0 0.478554 -1.829484 -0.654611 20 1 0 -0.551522 0.217040 -2.140232 21 1 0 -0.425266 1.783688 -1.328444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4659408 0.5314966 0.5034392 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 634.9690305980 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999526 -0.030600 -0.000906 0.003365 Ang= -3.53 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9135075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1727. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1704 620. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1727. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1734 597. Error on total polarization charges = 0.00823 SCF Done: E(RB3LYP) = -512.600997514 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000010290 0.000038825 -0.000042405 2 7 0.000054949 -0.000074292 -0.000060694 3 6 -0.000066552 0.000085329 0.000033217 4 6 -0.000045492 -0.000084399 0.000021033 5 7 -0.000010449 -0.000043048 -0.000046526 6 7 0.000029761 0.000174012 -0.000024368 7 1 0.000027647 -0.000005506 0.000004618 8 1 0.000022588 -0.000041781 -0.000022799 9 6 -0.000020585 -0.000034937 -0.000011519 10 6 0.000030357 -0.000003368 0.000006771 11 6 -0.000043434 -0.000002755 -0.000013321 12 6 -0.000011549 0.000043295 0.000001023 13 6 0.000051871 -0.000008584 -0.000004219 14 6 -0.000006378 0.000035586 0.000022756 15 1 0.000012223 -0.000030645 -0.000006754 16 1 0.000001647 0.000004694 -0.000002307 17 1 -0.000000748 -0.000007055 0.000001106 18 1 -0.000000925 0.000000226 0.000012484 19 1 -0.000004327 0.000020806 0.000009196 20 1 -0.000026743 -0.000016486 0.000051456 21 1 -0.000004152 -0.000049918 0.000071250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174012 RMS 0.000040264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109744 RMS 0.000027621 Search for a local minimum. Step number 19 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -4.75D-06 DEPred=-1.08D-05 R= 4.41D-01 Trust test= 4.41D-01 RLast= 1.50D-01 DXMaxT set to 1.03D+00 ITU= 0 0 1 -1 1 0 1 1 1 1 1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00123 0.00865 0.01253 0.01602 Eigenvalues --- 0.01733 0.01755 0.01762 0.01763 0.01765 Eigenvalues --- 0.01771 0.01776 0.01818 0.02123 0.04892 Eigenvalues --- 0.05422 0.06113 0.06935 0.09996 0.10644 Eigenvalues --- 0.13731 0.15888 0.15973 0.15996 0.16001 Eigenvalues --- 0.16006 0.16026 0.21737 0.21987 0.22078 Eigenvalues --- 0.22830 0.23423 0.24097 0.25010 0.28342 Eigenvalues --- 0.30412 0.32148 0.34778 0.34812 0.34812 Eigenvalues --- 0.34813 0.34821 0.34843 0.34867 0.34920 Eigenvalues --- 0.35014 0.37820 0.38324 0.38531 0.39003 Eigenvalues --- 0.41274 0.41780 0.41941 0.42613 0.42977 Eigenvalues --- 0.46501 0.53288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.44470067D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65817 0.30628 -0.18299 0.21709 -0.06169 RFO-DIIS coefs: 0.03079 -0.01480 -0.00667 -0.01026 0.06409 Iteration 1 RMS(Cart)= 0.02252611 RMS(Int)= 0.00019225 Iteration 2 RMS(Cart)= 0.00024827 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77315 -0.00009 0.00066 -0.00033 0.00033 2.77348 R2 2.86542 -0.00001 -0.00029 0.00003 -0.00026 2.86516 R3 2.06519 -0.00005 -0.00002 -0.00006 -0.00008 2.06511 R4 2.06499 0.00002 -0.00002 0.00006 0.00004 2.06503 R5 2.56065 -0.00001 0.00029 -0.00025 0.00003 2.56069 R6 2.55213 0.00009 -0.00013 0.00010 -0.00003 2.55211 R7 2.60403 -0.00006 -0.00024 0.00011 -0.00013 2.60391 R8 2.03898 0.00003 0.00001 0.00003 0.00004 2.03902 R9 2.57479 0.00005 0.00024 -0.00012 0.00012 2.57491 R10 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R11 2.47804 0.00001 0.00013 -0.00003 0.00009 2.47813 R12 2.64944 0.00002 -0.00002 -0.00004 -0.00007 2.64938 R13 2.64328 -0.00004 0.00009 -0.00003 0.00006 2.64334 R14 2.63491 0.00003 0.00009 0.00011 0.00020 2.63511 R15 2.05458 0.00002 0.00002 -0.00000 0.00002 2.05460 R16 2.64336 -0.00001 -0.00006 -0.00010 -0.00016 2.64319 R17 2.05325 0.00000 -0.00001 0.00000 -0.00000 2.05324 R18 2.63713 0.00003 0.00012 0.00008 0.00021 2.63734 R19 2.05318 0.00000 0.00001 -0.00000 0.00001 2.05319 R20 2.64151 -0.00003 -0.00010 -0.00010 -0.00020 2.64130 R21 2.05314 -0.00000 -0.00000 -0.00001 -0.00001 2.05313 R22 2.05468 0.00003 0.00007 0.00001 0.00008 2.05477 A1 1.97186 -0.00001 -0.00021 0.00004 -0.00016 1.97170 A2 1.83573 -0.00002 0.00149 0.00002 0.00150 1.83722 A3 1.88610 -0.00004 -0.00145 -0.00023 -0.00167 1.88443 A4 1.94465 0.00001 -0.00017 0.00001 -0.00015 1.94450 A5 1.93450 0.00002 0.00021 -0.00006 0.00017 1.93468 A6 1.88621 0.00003 0.00014 0.00022 0.00034 1.88655 A7 2.25225 -0.00009 -0.00068 0.00010 -0.00059 2.25166 A8 2.09730 0.00004 0.00062 -0.00002 0.00060 2.09790 A9 1.93295 0.00005 0.00018 -0.00009 0.00009 1.93304 A10 1.81966 0.00002 0.00004 0.00005 0.00010 1.81975 A11 2.14134 -0.00003 -0.00056 0.00034 -0.00022 2.14112 A12 2.32219 0.00001 0.00052 -0.00040 0.00012 2.32231 A13 1.89627 -0.00003 -0.00020 0.00003 -0.00017 1.89609 A14 2.25798 0.00002 0.00045 -0.00027 0.00018 2.25817 A15 2.12892 0.00001 -0.00025 0.00024 -0.00001 2.12891 A16 1.89869 0.00008 0.00029 -0.00009 0.00020 1.89889 A17 1.87721 -0.00011 -0.00032 0.00010 -0.00021 1.87699 A18 2.10052 0.00000 -0.00006 0.00015 0.00009 2.10061 A19 2.10187 -0.00002 0.00013 -0.00021 -0.00008 2.10178 A20 2.08077 0.00002 -0.00007 0.00006 -0.00000 2.08076 A21 2.10105 -0.00000 0.00011 -0.00003 0.00008 2.10114 A22 2.08709 0.00001 -0.00003 0.00011 0.00008 2.08717 A23 2.09504 -0.00001 -0.00009 -0.00008 -0.00017 2.09487 A24 2.09641 -0.00002 -0.00010 -0.00002 -0.00012 2.09628 A25 2.09090 0.00001 0.00000 0.00002 0.00002 2.09092 A26 2.09587 0.00001 0.00010 -0.00000 0.00010 2.09597 A27 2.09083 -0.00000 0.00002 -0.00001 0.00001 2.09085 A28 2.09551 0.00001 0.00008 -0.00000 0.00008 2.09559 A29 2.09684 -0.00001 -0.00010 0.00001 -0.00009 2.09675 A30 2.09487 0.00002 0.00004 0.00004 0.00008 2.09495 A31 2.09798 -0.00001 -0.00005 -0.00003 -0.00007 2.09791 A32 2.09033 -0.00001 0.00001 -0.00002 -0.00001 2.09032 A33 2.10243 -0.00001 -0.00001 -0.00005 -0.00006 2.10238 A34 2.08875 0.00002 0.00011 0.00001 0.00012 2.08887 A35 2.09200 -0.00000 -0.00010 0.00003 -0.00006 2.09193 D1 1.26732 -0.00001 0.02642 -0.00010 0.02632 1.29364 D2 -1.83066 0.00000 0.02304 -0.00005 0.02299 -1.80767 D3 -2.89109 -0.00000 0.02711 -0.00005 0.02704 -2.86405 D4 0.29412 0.00001 0.02373 0.00000 0.02371 0.31783 D5 -0.87957 0.00001 0.02728 0.00011 0.02740 -0.85217 D6 2.30563 0.00002 0.02390 0.00016 0.02407 2.32970 D7 1.11174 -0.00001 0.02216 0.00004 0.02219 1.13394 D8 -2.03864 -0.00000 0.02257 0.00020 0.02277 -2.01587 D9 -0.95046 0.00001 0.02051 -0.00002 0.02049 -0.92997 D10 2.18233 0.00002 0.02093 0.00014 0.02107 2.20340 D11 -3.05167 -0.00005 0.02031 -0.00027 0.02004 -3.03162 D12 0.08113 -0.00004 0.02073 -0.00011 0.02062 0.10175 D13 -3.10561 -0.00001 -0.00299 -0.00007 -0.00306 -3.10866 D14 0.03649 0.00002 -0.00255 0.00042 -0.00212 0.03436 D15 -0.00433 -0.00002 0.00015 -0.00012 0.00003 -0.00430 D16 3.13776 0.00001 0.00059 0.00037 0.00097 3.13873 D17 3.10976 0.00000 0.00264 0.00003 0.00268 3.11244 D18 0.00439 0.00001 -0.00014 0.00007 -0.00007 0.00432 D19 0.00272 0.00001 -0.00011 0.00013 0.00001 0.00273 D20 -3.13366 0.00003 0.00063 -0.00027 0.00037 -3.13329 D21 -3.13945 -0.00002 -0.00062 -0.00044 -0.00106 -3.14051 D22 0.00736 -0.00000 0.00013 -0.00084 -0.00071 0.00665 D23 -0.00016 -0.00000 0.00003 -0.00009 -0.00006 -0.00022 D24 3.13668 -0.00002 -0.00065 0.00027 -0.00038 3.13630 D25 -0.00251 -0.00001 0.00006 0.00001 0.00007 -0.00244 D26 3.13450 0.00001 0.00078 -0.00005 0.00072 3.13522 D27 -0.01043 -0.00000 0.00092 -0.00018 0.00074 -0.00969 D28 0.00160 0.00000 0.00036 -0.00021 0.00015 0.00175 D29 3.13985 -0.00001 0.00051 -0.00033 0.00018 3.14003 D30 -3.13102 0.00000 -0.00084 0.00024 -0.00060 -3.13162 D31 0.00798 -0.00000 -0.00100 0.00017 -0.00083 0.00715 D32 0.00188 0.00001 -0.00043 0.00040 -0.00003 0.00185 D33 3.14088 0.00000 -0.00059 0.00033 -0.00026 3.14061 D34 -0.00319 -0.00001 -0.00008 -0.00009 -0.00018 -0.00337 D35 -3.14058 -0.00001 -0.00007 -0.00028 -0.00034 -3.14093 D36 -3.14143 0.00000 -0.00023 0.00003 -0.00020 3.14155 D37 0.00436 -0.00000 -0.00022 -0.00015 -0.00037 0.00399 D38 0.00131 0.00000 -0.00012 0.00020 0.00007 0.00139 D39 -3.13906 0.00000 0.00018 -0.00023 -0.00004 -3.13910 D40 3.13869 0.00001 -0.00014 0.00038 0.00024 3.13893 D41 -0.00168 0.00000 0.00017 -0.00004 0.00013 -0.00156 D42 0.00214 0.00000 0.00005 -0.00001 0.00005 0.00219 D43 3.14135 -0.00000 0.00051 -0.00031 0.00020 3.14154 D44 -3.14067 0.00001 -0.00025 0.00042 0.00017 -3.14050 D45 -0.00147 0.00000 0.00021 0.00011 0.00032 -0.00115 D46 -0.00375 -0.00001 0.00023 -0.00030 -0.00007 -0.00382 D47 3.14044 -0.00000 0.00039 -0.00022 0.00016 3.14060 D48 3.14022 -0.00000 -0.00023 0.00001 -0.00022 3.14000 D49 0.00122 0.00000 -0.00007 0.00009 0.00002 0.00124 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.091889 0.001800 NO RMS Displacement 0.022507 0.001200 NO Predicted change in Energy=-4.546510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143812 0.065775 -0.121456 2 7 0 0.347007 0.348837 1.304247 3 6 0 0.212643 -0.481819 2.366385 4 6 0 0.481757 0.315751 3.457322 5 7 0 0.759593 1.575282 3.017982 6 7 0 0.675525 1.594543 1.709452 7 1 0 0.495462 0.059860 4.506853 8 1 0 -0.049778 -1.523202 2.261980 9 6 0 -1.319882 -0.055392 -0.497895 10 6 0 -2.171777 1.053433 -0.396136 11 6 0 -3.516340 0.944679 -0.749387 12 6 0 -4.023791 -0.273689 -1.212511 13 6 0 -3.180641 -1.380773 -1.318436 14 6 0 -1.834115 -1.271417 -0.959931 15 1 0 -1.179935 -2.135996 -1.042695 16 1 0 -3.567873 -2.330330 -1.677335 17 1 0 -5.071004 -0.357090 -1.489770 18 1 0 -4.167922 1.810280 -0.667385 19 1 0 -1.778710 2.001139 -0.036334 20 1 0 0.624648 0.892426 -0.650301 21 1 0 0.684887 -0.852300 -0.363350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467665 0.000000 3 C 2.548322 1.355057 0.000000 4 C 3.603380 2.157541 1.377928 0.000000 5 N 3.537495 2.147390 2.226072 1.362582 0.000000 6 N 2.443782 1.350518 2.226454 2.174374 1.311369 7 H 4.641652 3.219042 2.225984 1.080363 2.140796 8 H 2.871079 2.139911 1.079001 2.256794 3.290474 9 C 1.516176 2.487898 3.276365 4.362040 4.398262 10 C 2.532365 3.119620 3.959037 4.736513 4.530062 11 C 3.816213 4.415642 5.064409 5.837528 5.733615 12 C 4.321407 5.081878 5.549701 6.515731 6.648047 13 C 3.818016 4.723803 5.089243 6.252936 6.562638 14 C 2.530478 3.536809 3.984603 5.233975 5.536679 15 H 2.729246 3.743539 4.037004 5.387248 5.833048 16 H 4.683875 5.603040 5.836177 7.054499 7.485103 17 H 5.407902 6.136750 6.542355 7.467234 7.619039 18 H 4.683203 5.138845 5.800588 6.392678 6.157724 19 H 2.729280 3.007646 3.987934 4.489529 3.994144 20 H 1.092809 2.047640 3.340462 4.150366 3.733739 21 H 1.092765 2.082731 2.794946 4.000392 4.163189 6 7 8 9 10 6 N 0.000000 7 H 3.195798 0.000000 8 H 3.248335 2.800504 0.000000 9 C 3.402398 5.325059 3.374099 0.000000 10 C 3.582377 5.669272 4.267026 1.401989 0.000000 11 C 4.903054 6.671245 5.213043 2.426482 1.394440 12 C 5.840524 7.296987 5.424588 2.805254 2.420264 13 C 5.735034 7.037267 4.758357 2.427415 2.791738 14 C 4.651626 6.089741 3.691608 1.398796 2.415949 15 H 4.993392 6.198888 3.545934 2.155297 3.402095 16 H 6.699356 7.776109 5.342907 3.408795 3.878197 17 H 6.860501 8.192611 6.375590 3.891754 3.404574 18 H 5.399525 7.182190 6.054121 3.408928 2.151973 19 H 3.039137 5.438839 4.548893 2.157054 1.087247 20 H 2.462517 5.225523 3.843370 2.168590 2.812564 21 H 3.206810 4.958507 2.807526 2.161542 3.434155 11 12 13 14 15 11 C 0.000000 12 C 1.398718 0.000000 13 C 2.417486 1.395621 0.000000 14 C 2.790214 2.419492 1.397718 0.000000 15 H 3.877548 3.403608 2.156205 1.087335 0.000000 16 H 3.404325 2.157243 1.086470 2.154503 2.478464 17 H 2.158645 1.086500 2.156561 3.405022 4.301721 18 H 1.086530 2.158903 3.403147 3.876738 4.964073 19 H 2.154973 3.405676 3.878985 3.400842 4.299672 20 H 4.142503 4.825338 4.482639 3.289924 3.547088 21 H 4.585681 4.819493 4.016688 2.622392 2.363673 16 17 18 19 20 16 H 0.000000 17 H 2.487621 0.000000 18 H 4.304034 2.487843 0.000000 19 H 4.965442 4.302664 2.478505 0.000000 20 H 5.386853 5.891218 4.879701 2.717044 0.000000 21 H 4.690107 5.885944 5.543602 3.783961 1.769191 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.399574 0.660878 -1.196637 2 7 0 -1.567270 0.312696 -0.378531 3 6 0 -2.021801 0.902153 0.753776 4 6 0 -3.114708 0.144948 1.115550 5 7 0 -3.271500 -0.856330 0.204788 6 7 0 -2.329335 -0.754425 -0.701651 7 1 0 -3.783137 0.263798 1.955943 8 1 0 -1.552158 1.771750 1.186765 9 6 0 0.914028 0.262776 -0.552621 10 6 0 1.219269 -1.089436 -0.343043 11 6 0 2.430481 -1.456617 0.242282 12 6 0 3.352552 -0.475507 0.621256 13 6 0 3.055952 0.872283 0.413301 14 6 0 1.839670 1.239046 -0.169588 15 1 0 1.611090 2.289993 -0.329459 16 1 0 3.767366 1.639813 0.705201 17 1 0 4.297080 -0.762436 1.075152 18 1 0 2.657533 -2.507433 0.399700 19 1 0 0.503502 -1.853164 -0.637156 20 1 0 -0.550290 0.144304 -2.147776 21 1 0 -0.429471 1.736647 -1.386276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4570467 0.5323214 0.5032597 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 634.9093902024 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999885 0.015029 0.000602 -0.001705 Ang= 1.73 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9145548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1291 469. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1249 1109. Error on total polarization charges = 0.00822 SCF Done: E(RB3LYP) = -512.600996003 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000018040 0.000035079 0.000013586 2 7 0.000258854 -0.000076444 -0.000021276 3 6 -0.000080474 0.000027671 -0.000037261 4 6 -0.000074503 0.000047258 0.000005358 5 7 -0.000051742 0.000008949 0.000003314 6 7 0.000065869 0.000011625 -0.000026308 7 1 0.000021291 -0.000005963 -0.000001610 8 1 0.000025887 -0.000054314 -0.000023337 9 6 -0.000043731 -0.000061677 -0.000108814 10 6 -0.000007418 0.000022645 0.000020853 11 6 0.000014250 -0.000009777 0.000028259 12 6 0.000002274 -0.000030984 0.000007463 13 6 -0.000037509 -0.000005184 0.000018066 14 6 -0.000025967 0.000030349 -0.000020452 15 1 -0.000002910 0.000000351 -0.000025047 16 1 -0.000004213 0.000001293 -0.000008345 17 1 0.000003262 0.000001039 -0.000012339 18 1 0.000004460 0.000005259 -0.000005829 19 1 0.000012493 -0.000007439 0.000020968 20 1 -0.000039453 0.000006615 0.000112011 21 1 -0.000022679 0.000053645 0.000060741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258854 RMS 0.000049018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118477 RMS 0.000034867 Search for a local minimum. Step number 20 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= 1.51D-06 DEPred=-4.55D-06 R=-3.32D-01 Trust test=-3.32D-01 RLast= 8.11D-02 DXMaxT set to 5.15D-01 ITU= -1 0 0 1 -1 1 0 1 1 1 1 1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00117 0.00868 0.01244 0.01600 Eigenvalues --- 0.01730 0.01756 0.01763 0.01763 0.01765 Eigenvalues --- 0.01771 0.01803 0.01810 0.02161 0.04929 Eigenvalues --- 0.05263 0.06107 0.06844 0.10003 0.10643 Eigenvalues --- 0.13657 0.15901 0.15966 0.15997 0.16001 Eigenvalues --- 0.16014 0.16022 0.21751 0.21990 0.22033 Eigenvalues --- 0.22728 0.23445 0.24197 0.24963 0.28452 Eigenvalues --- 0.30368 0.32032 0.34784 0.34812 0.34812 Eigenvalues --- 0.34814 0.34819 0.34845 0.34866 0.34965 Eigenvalues --- 0.35113 0.37911 0.38319 0.38523 0.39074 Eigenvalues --- 0.41275 0.41786 0.41942 0.42465 0.43044 Eigenvalues --- 0.46744 0.53471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.06697601D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38293 0.61707 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03115602 RMS(Int)= 0.00029618 Iteration 2 RMS(Cart)= 0.00041272 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77348 -0.00008 -0.00020 -0.00069 -0.00090 2.77259 R2 2.86516 0.00011 0.00016 0.00018 0.00035 2.86550 R3 2.06511 -0.00007 0.00005 -0.00002 0.00002 2.06513 R4 2.06503 -0.00007 -0.00002 -0.00000 -0.00003 2.06500 R5 2.56069 -0.00005 -0.00002 -0.00004 -0.00006 2.56062 R6 2.55211 0.00001 0.00002 0.00024 0.00025 2.55236 R7 2.60391 0.00004 0.00008 -0.00002 0.00006 2.60397 R8 2.03902 0.00005 -0.00002 0.00012 0.00009 2.03911 R9 2.57491 0.00000 -0.00007 0.00003 -0.00004 2.57487 R10 2.04159 -0.00000 0.00000 0.00001 0.00001 2.04160 R11 2.47813 -0.00002 -0.00006 0.00002 -0.00003 2.47809 R12 2.64938 -0.00001 0.00004 0.00014 0.00018 2.64955 R13 2.64334 0.00003 -0.00004 -0.00018 -0.00022 2.64312 R14 2.63511 -0.00001 -0.00012 -0.00005 -0.00017 2.63494 R15 2.05460 0.00000 -0.00001 0.00004 0.00003 2.05463 R16 2.64319 0.00002 0.00010 0.00011 0.00021 2.64341 R17 2.05324 -0.00000 0.00000 0.00001 0.00002 2.05326 R18 2.63734 -0.00003 -0.00013 -0.00007 -0.00020 2.63714 R19 2.05319 0.00000 -0.00000 0.00000 -0.00000 2.05319 R20 2.64130 0.00002 0.00013 0.00010 0.00022 2.64153 R21 2.05313 0.00000 0.00001 -0.00000 0.00000 2.05313 R22 2.05477 0.00000 -0.00005 0.00005 0.00000 2.05477 A1 1.97170 0.00004 0.00010 0.00004 0.00014 1.97184 A2 1.83722 -0.00010 -0.00092 -0.00067 -0.00159 1.83563 A3 1.88443 -0.00001 0.00103 0.00027 0.00131 1.88573 A4 1.94450 0.00003 0.00009 0.00042 0.00051 1.94501 A5 1.93468 0.00000 -0.00011 -0.00031 -0.00042 1.93426 A6 1.88655 0.00004 -0.00021 0.00024 0.00003 1.88658 A7 2.25166 0.00002 0.00036 -0.00025 0.00011 2.25178 A8 2.09790 -0.00006 -0.00037 0.00013 -0.00024 2.09766 A9 1.93304 0.00004 -0.00006 0.00005 -0.00000 1.93303 A10 1.81975 -0.00003 -0.00006 0.00001 -0.00005 1.81971 A11 2.14112 0.00000 0.00014 -0.00015 -0.00001 2.14111 A12 2.32231 0.00003 -0.00008 0.00013 0.00006 2.32237 A13 1.89609 0.00001 0.00011 -0.00002 0.00009 1.89618 A14 2.25817 0.00000 -0.00011 -0.00000 -0.00011 2.25805 A15 2.12891 -0.00001 0.00001 0.00001 0.00002 2.12893 A16 1.89889 -0.00001 -0.00012 0.00011 -0.00002 1.89887 A17 1.87699 -0.00002 0.00013 -0.00016 -0.00003 1.87697 A18 2.10061 -0.00010 -0.00006 0.00016 0.00011 2.10072 A19 2.10178 0.00012 0.00005 -0.00027 -0.00022 2.10157 A20 2.08076 -0.00002 0.00000 0.00010 0.00010 2.08087 A21 2.10114 0.00000 -0.00005 -0.00011 -0.00016 2.10097 A22 2.08717 -0.00002 -0.00005 0.00004 -0.00001 2.08716 A23 2.09487 0.00002 0.00010 0.00007 0.00017 2.09504 A24 2.09628 0.00001 0.00008 0.00005 0.00013 2.09641 A25 2.09092 -0.00001 -0.00001 0.00000 -0.00001 2.09091 A26 2.09597 -0.00000 -0.00006 -0.00005 -0.00011 2.09586 A27 2.09085 -0.00000 -0.00001 -0.00002 -0.00003 2.09081 A28 2.09559 0.00000 -0.00005 -0.00003 -0.00007 2.09552 A29 2.09675 -0.00000 0.00006 0.00005 0.00011 2.09686 A30 2.09495 -0.00001 -0.00005 0.00001 -0.00004 2.09491 A31 2.09791 -0.00000 0.00004 0.00003 0.00007 2.09798 A32 2.09032 0.00001 0.00001 -0.00004 -0.00003 2.09029 A33 2.10238 0.00001 0.00003 -0.00003 0.00001 2.10239 A34 2.08887 0.00001 -0.00007 -0.00002 -0.00009 2.08877 A35 2.09193 -0.00002 0.00004 0.00005 0.00009 2.09202 D1 1.29364 -0.00004 -0.01624 -0.01046 -0.02670 1.26694 D2 -1.80767 0.00002 -0.01419 -0.00816 -0.02234 -1.83001 D3 -2.86405 -0.00005 -0.01669 -0.01037 -0.02705 -2.89110 D4 0.31783 0.00001 -0.01463 -0.00806 -0.02270 0.29513 D5 -0.85217 -0.00006 -0.01691 -0.01029 -0.02720 -0.87938 D6 2.32970 -0.00000 -0.01485 -0.00799 -0.02284 2.30686 D7 1.13394 -0.00006 -0.01370 -0.02242 -0.03612 1.09782 D8 -2.01587 -0.00004 -0.01405 -0.02297 -0.03702 -2.05289 D9 -0.92997 0.00002 -0.01264 -0.02189 -0.03453 -0.96451 D10 2.20340 0.00004 -0.01300 -0.02243 -0.03543 2.16797 D11 -3.03162 -0.00005 -0.01237 -0.02226 -0.03463 -3.06625 D12 0.10175 -0.00003 -0.01272 -0.02281 -0.03553 0.06622 D13 -3.10866 0.00009 0.00189 0.00168 0.00357 -3.10509 D14 0.03436 0.00007 0.00131 0.00252 0.00383 0.03820 D15 -0.00430 0.00003 -0.00002 -0.00045 -0.00046 -0.00476 D16 3.13873 0.00001 -0.00060 0.00040 -0.00020 3.13853 D17 3.11244 -0.00008 -0.00165 -0.00155 -0.00320 3.10923 D18 0.00432 -0.00003 0.00004 0.00037 0.00041 0.00473 D19 0.00273 -0.00002 -0.00001 0.00036 0.00035 0.00308 D20 -3.13329 0.00000 -0.00023 0.00137 0.00114 -3.13215 D21 -3.14051 -0.00000 0.00066 -0.00061 0.00004 -3.14047 D22 0.00665 0.00002 0.00044 0.00040 0.00083 0.00748 D23 -0.00022 0.00000 0.00003 -0.00015 -0.00011 -0.00033 D24 3.13630 -0.00002 0.00023 -0.00107 -0.00083 3.13546 D25 -0.00244 0.00002 -0.00005 -0.00013 -0.00018 -0.00261 D26 3.13522 0.00002 -0.00044 -0.00075 -0.00119 3.13403 D27 -0.00969 0.00001 -0.00046 -0.00120 -0.00166 -0.01135 D28 0.00175 0.00000 -0.00009 -0.00021 -0.00030 0.00144 D29 3.14003 -0.00001 -0.00011 -0.00066 -0.00077 3.13926 D30 -3.13162 -0.00003 0.00037 0.00122 0.00159 -3.13003 D31 0.00715 -0.00002 0.00051 0.00129 0.00181 0.00895 D32 0.00185 -0.00001 0.00002 0.00068 0.00070 0.00255 D33 3.14061 -0.00000 0.00016 0.00075 0.00092 3.14153 D34 -0.00337 0.00000 0.00011 -0.00029 -0.00018 -0.00355 D35 -3.14093 0.00000 0.00021 -0.00042 -0.00021 -3.14114 D36 3.14155 0.00001 0.00012 0.00016 0.00029 -3.14135 D37 0.00399 0.00002 0.00023 0.00003 0.00026 0.00425 D38 0.00139 -0.00000 -0.00005 0.00032 0.00028 0.00166 D39 -3.13910 0.00001 0.00003 -0.00009 -0.00006 -3.13916 D40 3.13893 -0.00000 -0.00015 0.00046 0.00030 3.13924 D41 -0.00156 0.00000 -0.00008 0.00005 -0.00003 -0.00159 D42 0.00219 -0.00000 -0.00003 0.00015 0.00012 0.00231 D43 3.14154 0.00000 -0.00012 -0.00052 -0.00064 3.14091 D44 -3.14050 -0.00001 -0.00010 0.00056 0.00045 -3.14005 D45 -0.00115 -0.00000 -0.00019 -0.00011 -0.00030 -0.00145 D46 -0.00382 0.00001 0.00004 -0.00065 -0.00061 -0.00444 D47 3.14060 0.00000 -0.00010 -0.00073 -0.00083 3.13977 D48 3.14000 0.00000 0.00013 0.00000 0.00014 3.14014 D49 0.00124 -0.00000 -0.00001 -0.00007 -0.00008 0.00116 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.102603 0.001800 NO RMS Displacement 0.031206 0.001200 NO Predicted change in Energy=-4.585302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147582 0.050328 -0.122203 2 7 0 0.353347 0.347441 1.299778 3 6 0 0.187960 -0.462818 2.373192 4 6 0 0.473008 0.343079 3.453955 5 7 0 0.789763 1.587376 2.997924 6 7 0 0.714733 1.589368 1.688723 7 1 0 0.473300 0.102460 4.507189 8 1 0 -0.103702 -1.497735 2.282466 9 6 0 -1.317180 -0.066270 -0.496663 10 6 0 -2.172230 1.037137 -0.365440 11 6 0 -3.517183 0.932824 -0.718183 12 6 0 -4.022008 -0.275299 -1.210440 13 6 0 -3.175787 -1.376710 -1.345603 14 6 0 -1.828756 -1.272108 -0.987119 15 1 0 -1.172198 -2.132482 -1.091939 16 1 0 -3.560964 -2.318453 -1.726629 17 1 0 -5.069646 -0.355001 -1.487180 18 1 0 -4.171353 1.793976 -0.613089 19 1 0 -1.781246 1.976721 0.017257 20 1 0 0.633095 0.869285 -0.658716 21 1 0 0.683029 -0.873117 -0.355983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467189 0.000000 3 C 2.547929 1.355024 0.000000 4 C 3.602847 2.157503 1.377959 0.000000 5 N 3.536963 2.147464 2.226152 1.362561 0.000000 6 N 2.443309 1.350652 2.226534 2.174330 1.311351 7 H 4.641129 3.218989 2.225961 1.080370 2.140795 8 H 2.870901 2.139917 1.079051 2.256896 3.290603 9 C 1.516359 2.487773 3.264776 4.356572 4.402941 10 C 2.532684 3.102769 3.914138 4.697529 4.515351 11 C 3.816346 4.404071 5.023196 5.803116 5.726052 12 C 4.321548 5.082591 5.531855 6.507238 6.658306 13 C 3.818106 4.735560 5.097003 6.269541 6.586170 14 C 2.530382 3.551677 4.001722 5.256433 5.560023 15 H 2.728895 3.767972 4.079821 5.431414 5.866312 16 H 4.683868 5.620317 5.857162 7.084852 7.517029 17 H 5.408042 6.137541 6.523536 7.458092 7.630312 18 H 4.683427 5.120981 5.745834 6.341612 6.139608 19 H 2.729619 2.975887 3.921677 4.422820 3.955510 20 H 1.092822 2.046040 3.341424 4.149287 3.729775 21 H 1.092752 2.083265 2.803896 4.004855 4.161022 6 7 8 9 10 6 N 0.000000 7 H 3.195768 0.000000 8 H 3.248472 2.800527 0.000000 9 C 3.412583 5.317220 3.353383 0.000000 10 C 3.585960 5.622719 4.209014 1.402084 0.000000 11 C 4.912571 6.627063 5.153966 2.426370 1.394348 12 C 5.858229 7.282979 5.389608 2.805221 2.420370 13 C 5.756814 7.054004 4.755549 2.427421 2.791865 14 C 4.670922 6.113618 3.703634 1.398679 2.416004 15 H 5.014455 6.249230 3.595998 2.155135 3.402110 16 H 6.724379 7.810032 5.357152 3.408770 3.878325 17 H 6.879387 8.177162 6.338507 3.891721 3.404609 18 H 5.405002 7.116972 5.980418 3.408867 2.151889 19 H 3.028821 5.362399 4.474055 2.157147 1.087264 20 H 2.456757 5.224953 3.846584 2.169123 2.825603 21 H 3.200884 4.964492 2.823208 2.161395 3.435355 11 12 13 14 15 11 C 0.000000 12 C 1.398831 0.000000 13 C 2.417469 1.395516 0.000000 14 C 2.790132 2.419474 1.397836 0.000000 15 H 3.877467 3.403614 2.156364 1.087336 0.000000 16 H 3.404363 2.157196 1.086472 2.154589 2.478632 17 H 2.158702 1.086500 2.156533 3.405071 4.301831 18 H 1.086539 2.158942 3.403084 3.876665 4.964001 19 H 2.155010 3.405855 3.879128 3.400870 4.299628 20 H 4.151190 4.825396 4.474806 3.279348 3.529499 21 H 4.586326 4.819218 4.015398 2.620418 2.359979 16 17 18 19 20 16 H 0.000000 17 H 2.487690 0.000000 18 H 4.304024 2.487783 0.000000 19 H 4.965587 4.302770 2.478577 0.000000 20 H 5.375150 5.891220 4.892837 2.740875 0.000000 21 H 4.688192 5.885688 5.544774 3.785965 1.769210 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.397808 0.726862 -1.158371 2 7 0 -1.566673 0.338278 -0.361251 3 6 0 -2.004564 0.848136 0.815349 4 6 0 -3.106014 0.081644 1.128509 5 7 0 -3.283680 -0.846971 0.147345 6 7 0 -2.346378 -0.691344 -0.756472 7 1 0 -3.767285 0.147711 1.980304 8 1 0 -1.519242 1.676492 1.307934 9 6 0 0.914472 0.290557 -0.536354 10 6 0 1.197365 -1.071428 -0.360833 11 6 0 2.407750 -1.473246 0.202831 12 6 0 3.351472 -0.517590 0.593776 13 6 0 3.077058 0.839571 0.419773 14 6 0 1.861264 1.241148 -0.141052 15 1 0 1.649547 2.299376 -0.273833 16 1 0 3.804987 1.587516 0.721633 17 1 0 4.295297 -0.831699 1.030826 18 1 0 2.617432 -2.531243 0.334132 19 1 0 0.464659 -1.815303 -0.664038 20 1 0 -0.550700 0.262188 -2.135593 21 1 0 -0.423542 1.811293 -1.290484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4694274 0.5315161 0.5033948 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 635.0182215408 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999740 -0.022664 -0.000645 0.002339 Ang= -2.61 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9114147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 257. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1712 575. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 521. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1743 139. Error on total polarization charges = 0.00823 SCF Done: E(RB3LYP) = -512.600999288 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000011227 -0.000027952 -0.000004765 2 7 -0.000004888 -0.000015912 0.000022005 3 6 0.000018674 0.000020466 0.000013937 4 6 0.000000434 -0.000044425 -0.000006363 5 7 0.000016336 -0.000004449 -0.000031031 6 7 -0.000007866 0.000036157 0.000057119 7 1 -0.000016494 0.000012964 -0.000000306 8 1 0.000006596 0.000030031 0.000009769 9 6 -0.000028898 0.000048239 0.000021579 10 6 0.000027439 -0.000023670 0.000001025 11 6 -0.000023761 -0.000014211 -0.000022513 12 6 -0.000001394 0.000036252 0.000010766 13 6 0.000026482 -0.000007705 0.000011784 14 6 0.000001467 -0.000000951 -0.000013730 15 1 -0.000002846 0.000000771 -0.000005636 16 1 -0.000002979 0.000003726 -0.000003315 17 1 0.000002625 -0.000007103 -0.000005293 18 1 0.000004813 0.000000573 0.000003745 19 1 -0.000006229 -0.000003119 -0.000012625 20 1 -0.000009856 -0.000011044 -0.000019102 21 1 0.000011572 -0.000028638 -0.000027049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057119 RMS 0.000019290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069847 RMS 0.000014436 Search for a local minimum. Step number 21 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -3.28D-06 DEPred=-4.59D-06 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.6611D-01 3.1985D-01 Trust test= 7.16D-01 RLast= 1.07D-01 DXMaxT set to 5.15D-01 ITU= 1 -1 0 0 1 -1 1 0 1 1 1 1 1 0 1 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00044 0.00089 0.00857 0.01323 0.01609 Eigenvalues --- 0.01737 0.01757 0.01763 0.01765 0.01770 Eigenvalues --- 0.01777 0.01813 0.01833 0.02247 0.04837 Eigenvalues --- 0.05396 0.06324 0.06981 0.10373 0.10663 Eigenvalues --- 0.13768 0.15901 0.15989 0.15996 0.16003 Eigenvalues --- 0.16011 0.16030 0.21788 0.21994 0.22217 Eigenvalues --- 0.22619 0.23475 0.24221 0.25350 0.28431 Eigenvalues --- 0.31302 0.32809 0.34777 0.34808 0.34812 Eigenvalues --- 0.34814 0.34823 0.34843 0.34929 0.34961 Eigenvalues --- 0.35639 0.37726 0.38377 0.38537 0.39310 Eigenvalues --- 0.41218 0.41803 0.42014 0.42302 0.43024 Eigenvalues --- 0.46930 0.53463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.04083969D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57357 0.62686 0.25962 -0.36685 -0.04207 RFO-DIIS coefs: -0.04132 0.00983 0.00060 -0.02023 0.00000 Iteration 1 RMS(Cart)= 0.00243501 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77259 0.00007 0.00005 0.00006 0.00011 2.77269 R2 2.86550 0.00001 0.00005 -0.00000 0.00005 2.86555 R3 2.06513 -0.00000 0.00003 -0.00005 -0.00001 2.06512 R4 2.06500 0.00003 -0.00002 0.00003 0.00001 2.06501 R5 2.56062 -0.00000 0.00005 -0.00008 -0.00003 2.56059 R6 2.55236 0.00004 -0.00007 0.00013 0.00006 2.55242 R7 2.60397 -0.00003 0.00002 -0.00005 -0.00004 2.60393 R8 2.03911 -0.00003 -0.00003 0.00002 -0.00001 2.03910 R9 2.57487 0.00000 -0.00004 0.00006 0.00001 2.57488 R10 2.04160 -0.00000 0.00001 -0.00002 -0.00001 2.04159 R11 2.47809 -0.00003 -0.00001 -0.00001 -0.00003 2.47807 R12 2.64955 -0.00002 -0.00004 -0.00000 -0.00005 2.64951 R13 2.64312 -0.00000 0.00004 -0.00003 0.00001 2.64313 R14 2.63494 0.00002 0.00000 0.00004 0.00004 2.63498 R15 2.05463 -0.00001 -0.00002 -0.00000 -0.00002 2.05461 R16 2.64341 -0.00002 -0.00002 -0.00003 -0.00005 2.64336 R17 2.05326 -0.00000 0.00000 -0.00001 -0.00000 2.05326 R18 2.63714 0.00001 -0.00000 0.00003 0.00002 2.63717 R19 2.05319 -0.00000 0.00000 -0.00000 -0.00000 2.05319 R20 2.64153 -0.00002 -0.00001 -0.00004 -0.00004 2.64148 R21 2.05313 -0.00000 0.00000 -0.00000 0.00000 2.05313 R22 2.05477 -0.00000 -0.00002 0.00003 0.00001 2.05477 A1 1.97184 0.00003 0.00005 0.00014 0.00019 1.97203 A2 1.83563 0.00000 0.00002 0.00024 0.00026 1.83589 A3 1.88573 0.00001 0.00021 -0.00043 -0.00022 1.88552 A4 1.94501 -0.00003 -0.00008 -0.00010 -0.00018 1.94483 A5 1.93426 -0.00002 -0.00005 0.00003 -0.00002 1.93424 A6 1.88658 -0.00000 -0.00014 0.00011 -0.00003 1.88656 A7 2.25178 0.00001 0.00010 -0.00023 -0.00013 2.25165 A8 2.09766 0.00002 -0.00009 0.00024 0.00014 2.09780 A9 1.93303 -0.00003 -0.00001 -0.00001 -0.00003 1.93301 A10 1.81971 0.00002 -0.00004 0.00009 0.00005 1.81976 A11 2.14111 -0.00000 0.00016 -0.00026 -0.00010 2.14100 A12 2.32237 -0.00002 -0.00011 0.00017 0.00005 2.32242 A13 1.89618 -0.00000 0.00004 -0.00007 -0.00004 1.89615 A14 2.25805 0.00001 -0.00011 0.00020 0.00009 2.25815 A15 2.12893 -0.00000 0.00007 -0.00013 -0.00006 2.12887 A16 1.89887 0.00001 -0.00003 0.00007 0.00003 1.89891 A17 1.87697 0.00000 0.00005 -0.00007 -0.00002 1.87695 A18 2.10072 0.00004 0.00004 0.00006 0.00010 2.10082 A19 2.10157 -0.00004 -0.00004 -0.00005 -0.00008 2.10148 A20 2.08087 -0.00000 -0.00000 -0.00002 -0.00002 2.08085 A21 2.10097 0.00000 -0.00002 0.00003 0.00002 2.10099 A22 2.08716 0.00000 -0.00001 0.00003 0.00002 2.08719 A23 2.09504 -0.00001 0.00003 -0.00007 -0.00004 2.09500 A24 2.09641 -0.00000 0.00003 -0.00003 -0.00000 2.09641 A25 2.09091 -0.00000 0.00001 -0.00003 -0.00003 2.09088 A26 2.09586 0.00001 -0.00003 0.00006 0.00003 2.09589 A27 2.09081 -0.00000 0.00000 -0.00002 -0.00002 2.09080 A28 2.09552 0.00001 -0.00003 0.00010 0.00006 2.09558 A29 2.09686 -0.00001 0.00003 -0.00008 -0.00004 2.09681 A30 2.09491 0.00000 -0.00002 0.00004 0.00002 2.09493 A31 2.09798 -0.00001 0.00001 -0.00004 -0.00003 2.09795 A32 2.09029 0.00000 0.00001 0.00001 0.00001 2.09030 A33 2.10239 -0.00000 0.00001 -0.00001 0.00001 2.10239 A34 2.08877 0.00000 -0.00001 0.00005 0.00004 2.08881 A35 2.09202 -0.00000 0.00000 -0.00004 -0.00004 2.09198 D1 1.26694 0.00001 0.00430 -0.00013 0.00417 1.27111 D2 -1.83001 0.00001 0.00461 -0.00009 0.00452 -1.82549 D3 -2.89110 -0.00000 0.00424 -0.00001 0.00423 -2.88687 D4 0.29513 -0.00000 0.00455 0.00003 0.00459 0.29972 D5 -0.87938 0.00000 0.00419 0.00004 0.00423 -0.87515 D6 2.30686 0.00000 0.00450 0.00009 0.00458 2.31144 D7 1.09782 -0.00001 0.00076 0.00037 0.00113 1.09895 D8 -2.05289 -0.00002 0.00041 0.00013 0.00053 -2.05236 D9 -0.96451 -0.00001 0.00076 0.00004 0.00079 -0.96371 D10 2.16797 -0.00002 0.00041 -0.00021 0.00020 2.16817 D11 -3.06625 0.00002 0.00102 -0.00006 0.00096 -3.06529 D12 0.06622 0.00001 0.00067 -0.00030 0.00037 0.06659 D13 -3.10509 0.00000 0.00041 -0.00002 0.00038 -3.10471 D14 0.03820 -0.00000 0.00023 0.00013 0.00036 0.03856 D15 -0.00476 0.00000 0.00012 -0.00006 0.00006 -0.00470 D16 3.13853 -0.00000 -0.00006 0.00010 0.00004 3.13857 D17 3.10923 0.00000 -0.00023 -0.00007 -0.00030 3.10894 D18 0.00473 0.00000 0.00003 -0.00002 0.00000 0.00473 D19 0.00308 -0.00001 -0.00022 0.00012 -0.00010 0.00298 D20 -3.13215 -0.00001 -0.00009 -0.00032 -0.00040 -3.13255 D21 -3.14047 0.00000 -0.00001 -0.00006 -0.00007 -3.14054 D22 0.00748 -0.00001 0.00012 -0.00050 -0.00038 0.00710 D23 -0.00033 0.00001 0.00025 -0.00014 0.00010 -0.00023 D24 3.13546 0.00001 0.00012 0.00026 0.00038 3.13585 D25 -0.00261 -0.00001 -0.00017 0.00010 -0.00006 -0.00268 D26 3.13403 -0.00001 -0.00032 -0.00006 -0.00038 3.13365 D27 -0.01135 -0.00000 -0.00017 -0.00006 -0.00022 -0.01157 D28 0.00144 0.00000 0.00002 0.00019 0.00021 0.00165 D29 3.13926 0.00001 0.00018 0.00018 0.00036 3.13962 D30 -3.13003 0.00001 0.00025 -0.00001 0.00024 -3.12979 D31 0.00895 0.00000 0.00025 0.00000 0.00025 0.00921 D32 0.00255 -0.00000 -0.00009 -0.00025 -0.00035 0.00220 D33 3.14153 -0.00001 -0.00010 -0.00024 -0.00033 3.14120 D34 -0.00355 -0.00000 0.00008 -0.00005 0.00003 -0.00352 D35 -3.14114 -0.00000 0.00011 -0.00012 -0.00001 -3.14115 D36 -3.14135 -0.00000 -0.00008 -0.00005 -0.00013 -3.14147 D37 0.00425 -0.00001 -0.00005 -0.00012 -0.00017 0.00408 D38 0.00166 -0.00000 -0.00011 -0.00002 -0.00013 0.00153 D39 -3.13916 0.00000 -0.00006 0.00012 0.00006 -3.13911 D40 3.13924 -0.00000 -0.00014 0.00005 -0.00009 3.13915 D41 -0.00159 0.00000 -0.00009 0.00019 0.00010 -0.00149 D42 0.00231 0.00000 0.00004 -0.00005 -0.00001 0.00230 D43 3.14091 0.00000 0.00002 0.00022 0.00023 3.14114 D44 -3.14005 -0.00000 -0.00001 -0.00018 -0.00020 -3.14024 D45 -0.00145 0.00000 -0.00004 0.00008 0.00004 -0.00141 D46 -0.00444 0.00000 0.00006 0.00019 0.00025 -0.00419 D47 3.13977 0.00001 0.00006 0.00017 0.00023 3.14000 D48 3.14014 -0.00000 0.00009 -0.00008 0.00001 3.14015 D49 0.00116 0.00000 0.00009 -0.00010 -0.00000 0.00116 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.014772 0.001800 NO RMS Displacement 0.002435 0.001200 NO Predicted change in Energy=-5.883136D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147062 0.050151 -0.121678 2 7 0 0.353031 0.347365 1.300311 3 6 0 0.191649 -0.464147 2.373367 4 6 0 0.474117 0.342235 3.454421 5 7 0 0.785638 1.588043 2.998888 6 7 0 0.709705 1.590533 1.689754 7 1 0 0.475771 0.101165 4.507545 8 1 0 -0.095885 -1.500170 2.282142 9 6 0 -1.317714 -0.066144 -0.496284 10 6 0 -2.172314 1.037762 -0.366582 11 6 0 -3.517156 0.933739 -0.719916 12 6 0 -4.022293 -0.274615 -1.211214 13 6 0 -3.176466 -1.376514 -1.344978 14 6 0 -1.829554 -1.272148 -0.986066 15 1 0 -1.173308 -2.132868 -1.090023 16 1 0 -3.561860 -2.318387 -1.725464 17 1 0 -5.069804 -0.354145 -1.488480 18 1 0 -4.170952 1.795312 -0.615973 19 1 0 -1.781093 1.977583 0.015257 20 1 0 0.632729 0.868765 -0.658558 21 1 0 0.682263 -0.873517 -0.355170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467246 0.000000 3 C 2.547889 1.355007 0.000000 4 C 3.602882 2.157517 1.377940 0.000000 5 N 3.537064 2.147462 2.226114 1.362568 0.000000 6 N 2.443486 1.350684 2.226526 2.174350 1.311337 7 H 4.641159 3.219011 2.225988 1.080365 2.140763 8 H 2.870692 2.139838 1.079047 2.256900 3.290572 9 C 1.516384 2.487998 3.266723 4.357235 4.401891 10 C 2.532757 3.103635 3.918083 4.699726 4.514275 11 C 3.816426 4.404941 5.027695 5.805620 5.724653 12 C 4.321583 5.083117 5.535562 6.508944 6.656625 13 C 3.818072 4.735680 5.099284 6.270175 6.584530 14 C 2.530346 3.551622 4.002988 5.256525 5.558757 15 H 2.728853 3.767620 4.079559 5.430664 5.865308 16 H 4.683823 5.620313 5.858963 7.085141 7.515346 17 H 5.408077 6.138128 6.527545 7.460045 7.628549 18 H 4.683498 5.122023 5.750964 6.344777 6.138237 19 H 2.729748 2.977156 3.926122 4.425854 3.954985 20 H 1.092814 2.046279 3.341223 4.149577 3.730637 21 H 1.092759 2.083162 2.802356 4.004293 4.161691 6 7 8 9 10 6 N 0.000000 7 H 3.195761 0.000000 8 H 3.248437 2.800622 0.000000 9 C 3.410830 5.318165 3.356926 0.000000 10 C 3.583309 5.625539 4.215258 1.402060 0.000000 11 C 4.909607 6.630460 5.161528 2.426380 1.394369 12 C 5.855441 7.285465 5.396500 2.805233 2.420363 13 C 5.754588 7.055098 4.760386 2.427409 2.791830 14 C 4.669345 6.113941 3.706587 1.398683 2.415974 15 H 5.013642 6.248451 3.596199 2.155163 3.402099 16 H 6.722323 7.810704 5.361285 3.408764 3.878290 17 H 6.876457 8.180039 6.345931 3.891732 3.404631 18 H 5.401769 7.121278 5.988777 3.408857 2.151890 19 H 3.026189 5.366100 4.480342 2.157130 1.087252 20 H 2.457934 5.225176 3.845836 2.169013 2.825257 21 H 3.202187 4.963733 2.820217 2.161405 3.435364 11 12 13 14 15 11 C 0.000000 12 C 1.398805 0.000000 13 C 2.417445 1.395528 0.000000 14 C 2.790120 2.419477 1.397814 0.000000 15 H 3.877458 3.403603 2.156320 1.087339 0.000000 16 H 3.404328 2.157187 1.086472 2.154578 2.478585 17 H 2.158715 1.086499 2.156516 3.405051 4.301780 18 H 1.086536 2.158936 3.403077 3.876650 4.963989 19 H 2.154996 3.405819 3.879082 3.400845 4.299634 20 H 4.150848 4.825141 4.474642 3.279270 3.529552 21 H 4.586320 4.819164 4.015286 2.620336 2.359898 16 17 18 19 20 16 H 0.000000 17 H 2.487631 0.000000 18 H 4.304008 2.487844 0.000000 19 H 4.965541 4.302767 2.478528 0.000000 20 H 5.375017 5.890939 4.892407 2.740445 0.000000 21 H 4.688063 5.885611 5.544759 3.786041 1.769193 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.397737 0.724834 -1.159532 2 7 0 -1.566991 0.337520 -0.362260 3 6 0 -2.007739 0.852323 0.811096 4 6 0 -3.107631 0.084683 1.126827 5 7 0 -3.281709 -0.849379 0.150192 6 7 0 -2.343616 -0.696104 -0.753186 7 1 0 -3.770022 0.153207 1.977551 8 1 0 -1.525109 1.684449 1.299948 9 6 0 0.914443 0.289709 -0.536417 10 6 0 1.198145 -1.071937 -0.359761 11 6 0 2.408662 -1.472580 0.204509 12 6 0 3.351671 -0.516054 0.594954 13 6 0 3.076489 0.840803 0.419702 14 6 0 1.860667 1.241181 -0.141864 15 1 0 1.648501 2.299177 -0.275792 16 1 0 3.803975 1.589414 0.720979 17 1 0 4.295627 -0.829177 1.032427 18 1 0 2.618928 -2.530350 0.336684 19 1 0 0.466061 -1.816526 -0.662675 20 1 0 -0.549966 0.258705 -2.136155 21 1 0 -0.423610 1.809069 -1.293273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4686547 0.5316044 0.5032977 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 635.0047709826 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001067 0.000106 -0.000155 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9114147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 259. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1737 942. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 782. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1731 600. Error on total polarization charges = 0.00823 SCF Done: E(RB3LYP) = -512.600999156 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000004229 -0.000023443 0.000009573 2 7 0.000002259 -0.000002333 -0.000002233 3 6 -0.000007452 0.000001576 0.000005367 4 6 -0.000002127 -0.000017954 -0.000001620 5 7 0.000001064 0.000001384 -0.000019945 6 7 -0.000001264 0.000010904 0.000026099 7 1 -0.000000961 0.000001339 -0.000000207 8 1 0.000004032 0.000022581 0.000016589 9 6 -0.000007271 0.000040482 -0.000006783 10 6 0.000013525 -0.000012797 0.000004231 11 6 -0.000012189 -0.000009407 -0.000004991 12 6 -0.000000157 0.000021002 0.000000482 13 6 0.000013910 -0.000003523 -0.000004863 14 6 -0.000001258 -0.000014085 0.000004922 15 1 -0.000001859 0.000002354 0.000000306 16 1 -0.000002080 0.000001517 -0.000000059 17 1 0.000000340 -0.000003486 -0.000000086 18 1 0.000003052 0.000001829 0.000001068 19 1 -0.000002065 -0.000002683 -0.000002344 20 1 -0.000002058 -0.000001870 -0.000005511 21 1 0.000006789 -0.000013387 -0.000019996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040482 RMS 0.000010600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024177 RMS 0.000007614 Search for a local minimum. Step number 22 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= 1.31D-07 DEPred=-5.88D-08 R=-2.23D+00 Trust test=-2.23D+00 RLast= 1.10D-02 DXMaxT set to 2.57D-01 ITU= -1 1 -1 0 0 1 -1 1 0 1 1 1 1 1 0 1 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00044 0.00096 0.00869 0.01388 0.01588 Eigenvalues --- 0.01738 0.01762 0.01764 0.01767 0.01770 Eigenvalues --- 0.01775 0.01821 0.01911 0.02227 0.04829 Eigenvalues --- 0.05332 0.06384 0.06882 0.10501 0.10645 Eigenvalues --- 0.13524 0.15723 0.15992 0.15996 0.16002 Eigenvalues --- 0.16012 0.16045 0.21603 0.21986 0.22160 Eigenvalues --- 0.22451 0.23480 0.24229 0.25139 0.28461 Eigenvalues --- 0.31259 0.33176 0.34776 0.34805 0.34812 Eigenvalues --- 0.34814 0.34823 0.34843 0.34956 0.35000 Eigenvalues --- 0.35856 0.37638 0.38405 0.38526 0.39612 Eigenvalues --- 0.41008 0.41781 0.42018 0.42158 0.43091 Eigenvalues --- 0.47070 0.53422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.85325937D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98948 -0.25155 0.75846 -0.15687 -0.37724 RFO-DIIS coefs: 0.00349 0.03424 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00092979 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77269 0.00002 0.00002 -0.00001 0.00000 2.77270 R2 2.86555 -0.00000 -0.00002 0.00004 0.00002 2.86557 R3 2.06512 0.00000 -0.00000 0.00000 -0.00000 2.06512 R4 2.06501 0.00002 0.00002 -0.00004 -0.00002 2.06500 R5 2.56059 0.00001 0.00004 -0.00006 -0.00002 2.56057 R6 2.55242 0.00001 0.00003 -0.00001 0.00002 2.55244 R7 2.60393 -0.00001 -0.00004 0.00004 -0.00000 2.60393 R8 2.03910 -0.00002 -0.00000 0.00000 -0.00000 2.03910 R9 2.57488 0.00000 0.00003 -0.00002 0.00001 2.57489 R10 2.04159 -0.00000 0.00000 -0.00001 -0.00001 2.04159 R11 2.47807 -0.00002 0.00000 -0.00005 -0.00005 2.47802 R12 2.64951 -0.00001 -0.00000 -0.00003 -0.00003 2.64948 R13 2.64313 0.00000 -0.00001 0.00004 0.00002 2.64315 R14 2.63498 0.00001 0.00001 0.00001 0.00002 2.63499 R15 2.05461 -0.00000 0.00001 -0.00002 -0.00001 2.05460 R16 2.64336 -0.00001 -0.00002 -0.00001 -0.00002 2.64334 R17 2.05326 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R18 2.63717 0.00001 0.00002 -0.00000 0.00002 2.63718 R19 2.05319 0.00000 0.00000 -0.00000 -0.00000 2.05319 R20 2.64148 -0.00001 -0.00002 0.00001 -0.00001 2.64147 R21 2.05313 -0.00000 -0.00000 0.00000 0.00000 2.05314 R22 2.05477 -0.00000 0.00001 -0.00002 -0.00000 2.05477 A1 1.97203 0.00001 -0.00003 0.00011 0.00007 1.97211 A2 1.83589 -0.00001 0.00005 0.00002 0.00007 1.83596 A3 1.88552 0.00002 -0.00004 -0.00006 -0.00010 1.88542 A4 1.94483 -0.00001 -0.00003 -0.00006 -0.00008 1.94475 A5 1.93424 -0.00001 0.00002 0.00000 0.00003 1.93426 A6 1.88656 -0.00000 0.00003 -0.00002 0.00001 1.88656 A7 2.25165 0.00002 -0.00000 -0.00005 -0.00006 2.25159 A8 2.09780 -0.00001 -0.00002 0.00009 0.00007 2.09787 A9 1.93301 -0.00001 0.00003 -0.00004 -0.00001 1.93300 A10 1.81976 0.00001 0.00001 0.00000 0.00001 1.81977 A11 2.14100 0.00001 -0.00001 -0.00001 -0.00002 2.14098 A12 2.32242 -0.00002 0.00000 0.00000 0.00001 2.32243 A13 1.89615 -0.00000 -0.00004 0.00002 -0.00002 1.89613 A14 2.25815 0.00000 0.00003 0.00002 0.00005 2.25820 A15 2.12887 0.00000 0.00001 -0.00003 -0.00003 2.12885 A16 1.89891 0.00000 0.00007 -0.00006 0.00002 1.89892 A17 1.87695 0.00001 -0.00008 0.00007 -0.00000 1.87694 A18 2.10082 0.00002 -0.00002 0.00005 0.00003 2.10085 A19 2.10148 -0.00002 0.00001 -0.00003 -0.00002 2.10146 A20 2.08085 0.00000 0.00000 -0.00002 -0.00001 2.08084 A21 2.10099 0.00000 0.00001 0.00000 0.00001 2.10100 A22 2.08719 0.00000 -0.00000 0.00001 0.00001 2.08720 A23 2.09500 -0.00000 -0.00001 -0.00002 -0.00002 2.09498 A24 2.09641 -0.00000 -0.00001 0.00002 0.00000 2.09641 A25 2.09088 -0.00000 0.00000 -0.00003 -0.00003 2.09085 A26 2.09589 0.00000 0.00001 0.00002 0.00003 2.09592 A27 2.09080 -0.00000 -0.00000 -0.00000 -0.00001 2.09079 A28 2.09558 0.00000 0.00001 0.00003 0.00004 2.09562 A29 2.09681 -0.00000 -0.00000 -0.00002 -0.00003 2.09678 A30 2.09493 0.00000 0.00002 -0.00001 0.00001 2.09493 A31 2.09795 -0.00000 -0.00000 -0.00001 -0.00002 2.09794 A32 2.09030 0.00000 -0.00001 0.00002 0.00001 2.09031 A33 2.10239 -0.00000 -0.00001 0.00001 0.00000 2.10240 A34 2.08881 0.00000 0.00003 -0.00000 0.00003 2.08884 A35 2.09198 0.00000 -0.00002 -0.00001 -0.00003 2.09195 D1 1.27111 0.00000 0.00148 0.00001 0.00148 1.27259 D2 -1.82549 0.00001 0.00145 0.00000 0.00145 -1.82404 D3 -2.88687 -0.00001 0.00146 0.00001 0.00147 -2.88540 D4 0.29972 -0.00000 0.00143 0.00001 0.00144 0.30116 D5 -0.87515 -0.00000 0.00150 -0.00003 0.00147 -0.87368 D6 2.31144 -0.00000 0.00147 -0.00003 0.00144 2.31288 D7 1.09895 -0.00002 0.00050 0.00000 0.00050 1.09945 D8 -2.05236 -0.00002 0.00056 0.00002 0.00059 -2.05177 D9 -0.96371 -0.00001 0.00047 -0.00006 0.00042 -0.96329 D10 2.16817 -0.00001 0.00054 -0.00003 0.00050 2.16867 D11 -3.06529 0.00001 0.00044 0.00001 0.00045 -3.06484 D12 0.06659 0.00001 0.00050 0.00003 0.00053 0.06712 D13 -3.10471 -0.00000 0.00004 -0.00010 -0.00006 -3.10477 D14 0.03856 -0.00000 0.00011 0.00003 0.00014 0.03870 D15 -0.00470 -0.00000 0.00007 -0.00010 -0.00003 -0.00474 D16 3.13857 -0.00000 0.00014 0.00003 0.00017 3.13874 D17 3.10894 0.00000 -0.00005 0.00012 0.00007 3.10901 D18 0.00473 0.00000 -0.00007 0.00011 0.00004 0.00477 D19 0.00298 0.00000 -0.00003 0.00004 0.00001 0.00299 D20 -3.13255 0.00000 0.00004 -0.00001 0.00003 -3.13252 D21 -3.14054 0.00000 -0.00012 -0.00011 -0.00022 -3.14077 D22 0.00710 -0.00000 -0.00004 -0.00016 -0.00020 0.00690 D23 -0.00023 -0.00000 -0.00001 0.00002 0.00002 -0.00021 D24 3.13585 0.00000 -0.00008 0.00007 -0.00000 3.13584 D25 -0.00268 -0.00000 0.00005 -0.00008 -0.00003 -0.00271 D26 3.13365 -0.00000 -0.00001 0.00002 0.00000 3.13365 D27 -0.01157 -0.00000 -0.00005 0.00005 0.00000 -0.01157 D28 0.00165 -0.00000 -0.00008 -0.00000 -0.00008 0.00157 D29 3.13962 -0.00000 -0.00011 0.00003 -0.00008 3.13954 D30 -3.12979 0.00000 0.00009 -0.00008 0.00001 -3.12978 D31 0.00921 -0.00000 0.00004 -0.00005 -0.00001 0.00920 D32 0.00220 0.00000 0.00015 -0.00006 0.00010 0.00230 D33 3.14120 -0.00000 0.00010 -0.00003 0.00008 3.14128 D34 -0.00352 -0.00000 -0.00006 0.00008 0.00002 -0.00350 D35 -3.14115 -0.00000 -0.00005 0.00009 0.00004 -3.14111 D36 -3.14147 -0.00000 -0.00002 0.00005 0.00002 -3.14145 D37 0.00408 -0.00000 -0.00002 0.00006 0.00004 0.00412 D38 0.00153 0.00000 0.00011 -0.00009 0.00002 0.00155 D39 -3.13911 0.00000 -0.00001 -0.00000 -0.00001 -3.13911 D40 3.13915 0.00000 0.00011 -0.00011 0.00000 3.13915 D41 -0.00149 -0.00000 -0.00001 -0.00001 -0.00002 -0.00151 D42 0.00230 0.00000 -0.00004 0.00004 -0.00000 0.00230 D43 3.14114 -0.00000 -0.00008 0.00003 -0.00005 3.14109 D44 -3.14024 0.00000 0.00008 -0.00006 0.00002 -3.14022 D45 -0.00141 0.00000 0.00004 -0.00006 -0.00002 -0.00143 D46 -0.00419 -0.00000 -0.00009 0.00004 -0.00005 -0.00424 D47 3.14000 -0.00000 -0.00005 0.00001 -0.00004 3.13997 D48 3.14015 -0.00000 -0.00005 0.00004 -0.00001 3.14014 D49 0.00116 0.00000 -0.00001 0.00001 0.00001 0.00117 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005099 0.001800 NO RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-3.641786D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146881 0.050250 -0.121509 2 7 0 0.352814 0.347392 1.300503 3 6 0 0.192818 -0.464665 2.373340 4 6 0 0.474517 0.341741 3.454578 5 7 0 0.784239 1.588109 2.999337 6 7 0 0.707909 1.590928 1.690250 7 1 0 0.476826 0.100373 4.507629 8 1 0 -0.093186 -1.501086 2.281840 9 6 0 -1.317868 -0.065974 -0.496285 10 6 0 -2.172334 1.038091 -0.367210 11 6 0 -3.517147 0.934101 -0.720703 12 6 0 -4.022387 -0.274396 -1.211510 13 6 0 -3.176696 -1.376492 -1.344607 14 6 0 -1.829834 -1.272161 -0.985521 15 1 0 -1.173736 -2.133056 -1.088938 16 1 0 -3.562193 -2.318494 -1.724670 17 1 0 -5.069862 -0.353940 -1.488904 18 1 0 -4.170801 1.795841 -0.617265 19 1 0 -1.781059 1.978029 0.014266 20 1 0 0.632582 0.868835 -0.658401 21 1 0 0.682082 -0.873427 -0.354922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467249 0.000000 3 C 2.547846 1.354996 0.000000 4 C 3.602875 2.157518 1.377940 0.000000 5 N 3.537077 2.147451 2.226103 1.362574 0.000000 6 N 2.443545 1.350695 2.226520 2.174349 1.311313 7 H 4.641152 3.219015 2.226009 1.080361 2.140749 8 H 2.870604 2.139816 1.079046 2.256903 3.290563 9 C 1.516396 2.488071 3.267396 4.357544 4.401615 10 C 2.532777 3.103982 3.919545 4.700722 4.514143 11 C 3.816455 4.405235 5.029263 5.806655 5.724364 12 C 4.321608 5.083228 5.536723 6.509542 6.656111 13 C 3.818079 4.735591 5.099822 6.270235 6.583898 14 C 2.530355 3.551452 4.003139 5.256348 5.558203 15 H 2.728878 3.767281 4.079016 5.430000 5.864702 16 H 4.683834 5.620133 5.859221 7.084947 7.514603 17 H 5.408101 6.138247 6.528782 7.460706 7.627999 18 H 4.683507 5.122395 5.752806 6.346124 6.138027 19 H 2.729784 2.977716 3.927871 4.427279 3.955178 20 H 1.092812 2.046333 3.341118 4.149627 3.730871 21 H 1.092749 2.083086 2.801764 4.003998 4.161808 6 7 8 9 10 6 N 0.000000 7 H 3.195743 0.000000 8 H 3.248428 2.800665 0.000000 9 C 3.410283 5.318623 3.358180 0.000000 10 C 3.582537 5.626849 4.217552 1.402045 0.000000 11 C 4.908688 6.631921 5.164195 2.426384 1.394379 12 C 5.854515 7.286420 5.398785 2.805246 2.420363 13 C 5.753789 7.055354 4.761793 2.427416 2.791819 14 C 4.668744 6.113856 3.707291 1.398696 2.415963 15 H 5.013236 6.247730 3.595709 2.155189 3.402097 16 H 6.721535 7.810643 5.362302 3.408778 3.878281 17 H 6.875477 8.181111 6.348367 3.891745 3.404646 18 H 5.400781 7.123173 5.991784 3.408844 2.151879 19 H 3.025513 5.367862 4.482750 2.157118 1.087246 20 H 2.458303 5.225195 3.845554 2.168964 2.825065 21 H 3.202567 4.963347 2.819133 2.161426 3.435366 11 12 13 14 15 11 C 0.000000 12 C 1.398794 0.000000 13 C 2.417437 1.395537 0.000000 14 C 2.790116 2.419482 1.397807 0.000000 15 H 3.877451 3.403594 2.156294 1.087336 0.000000 16 H 3.404314 2.157185 1.086473 2.154581 2.478561 17 H 2.158728 1.086499 2.156505 3.405041 4.301747 18 H 1.086535 2.158943 3.403082 3.876645 4.963981 19 H 2.154987 3.405803 3.879065 3.400837 4.299642 20 H 4.150709 4.825105 4.474703 3.279385 3.529801 21 H 4.586336 4.819191 4.015310 2.620376 2.359981 16 17 18 19 20 16 H 0.000000 17 H 2.487595 0.000000 18 H 4.304010 2.487895 0.000000 19 H 4.965526 4.302770 2.478486 0.000000 20 H 5.375140 5.890907 4.892189 2.740155 0.000000 21 H 4.688102 5.885631 5.544753 3.786048 1.769188 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.397752 0.723631 -1.160232 2 7 0 -1.567056 0.337016 -0.362688 3 6 0 -2.008734 0.853984 0.809353 4 6 0 -3.108183 0.086185 1.126235 5 7 0 -3.281081 -0.850104 0.151517 6 7 0 -2.342697 -0.698069 -0.751734 7 1 0 -3.771051 0.156005 1.976478 8 1 0 -1.527061 1.687642 1.296536 9 6 0 0.914463 0.289198 -0.536681 10 6 0 1.198565 -1.072251 -0.359272 11 6 0 2.409121 -1.472235 0.205406 12 6 0 3.351755 -0.515227 0.595535 13 6 0 3.076156 0.841462 0.419581 14 6 0 1.860301 1.241175 -0.142371 15 1 0 1.647829 2.299043 -0.276799 16 1 0 3.803342 1.590446 0.720656 17 1 0 4.295744 -0.827797 1.033332 18 1 0 2.619675 -2.529880 0.338114 19 1 0 0.466776 -1.817232 -0.661912 20 1 0 -0.549809 0.256594 -2.136446 21 1 0 -0.423761 1.807732 -1.294954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4683646 0.5316338 0.5032677 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 635.0005465908 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000523 0.000036 -0.000064 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9135075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1733. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1712 103. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1733. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1743 137. Error on total polarization charges = 0.00823 SCF Done: E(RB3LYP) = -512.600999037 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000007710 -0.000008778 0.000004009 2 7 0.000000674 0.000001867 -0.000004348 3 6 -0.000001140 -0.000006083 0.000012678 4 6 -0.000001602 -0.000010303 -0.000003863 5 7 -0.000005567 0.000001979 0.000000038 6 7 0.000002497 0.000003925 -0.000001085 7 1 -0.000001295 -0.000002512 0.000000656 8 1 -0.000001409 0.000021868 0.000017827 9 6 -0.000005304 0.000018012 0.000003561 10 6 0.000007456 -0.000006966 0.000001179 11 6 -0.000006296 -0.000004542 -0.000003080 12 6 0.000001192 0.000012131 -0.000001182 13 6 0.000007800 -0.000001902 -0.000000424 14 6 -0.000000546 -0.000008535 0.000001065 15 1 0.000002221 0.000002949 -0.000000540 16 1 -0.000000244 0.000001717 -0.000000752 17 1 -0.000000103 0.000000190 -0.000000106 18 1 0.000000396 0.000000675 0.000001302 19 1 0.000000992 0.000000206 -0.000001861 20 1 0.000001513 -0.000001113 -0.000002535 21 1 0.000006476 -0.000014786 -0.000022539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022539 RMS 0.000006894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029446 RMS 0.000007515 Search for a local minimum. Step number 23 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 DE= 1.20D-07 DEPred=-3.64D-08 R=-3.28D+00 Trust test=-3.28D+00 RLast= 3.81D-03 DXMaxT set to 1.29D-01 ITU= -1 -1 1 -1 0 0 1 -1 1 0 1 1 1 1 1 0 1 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00043 0.00097 0.00914 0.01373 0.01573 Eigenvalues --- 0.01739 0.01762 0.01764 0.01770 0.01773 Eigenvalues --- 0.01774 0.01830 0.01967 0.02235 0.04940 Eigenvalues --- 0.05310 0.06388 0.06949 0.10493 0.10570 Eigenvalues --- 0.13082 0.15445 0.15993 0.15998 0.16004 Eigenvalues --- 0.16016 0.16044 0.21245 0.21970 0.22154 Eigenvalues --- 0.22340 0.23485 0.24279 0.25145 0.28566 Eigenvalues --- 0.31296 0.33188 0.34790 0.34800 0.34812 Eigenvalues --- 0.34814 0.34825 0.34846 0.34950 0.35020 Eigenvalues --- 0.35891 0.37503 0.38403 0.38524 0.39639 Eigenvalues --- 0.40531 0.41770 0.41976 0.42150 0.43121 Eigenvalues --- 0.47221 0.53571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.75856476D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.10792 0.00000 0.89208 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01009219 RMS(Int)= 0.00002590 Iteration 2 RMS(Cart)= 0.00003988 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77270 0.00002 -0.00010 -0.00000 -0.00010 2.77260 R2 2.86557 -0.00001 -0.00006 0.00006 0.00000 2.86557 R3 2.06512 0.00000 0.00002 0.00004 0.00006 2.06517 R4 2.06500 0.00002 0.00000 0.00010 0.00011 2.06510 R5 2.56057 0.00002 0.00005 -0.00004 0.00001 2.56058 R6 2.55244 0.00001 -0.00007 0.00025 0.00018 2.55262 R7 2.60393 -0.00001 0.00003 -0.00011 -0.00008 2.60385 R8 2.03910 -0.00002 0.00001 -0.00007 -0.00006 2.03904 R9 2.57489 0.00000 -0.00002 0.00003 0.00001 2.57490 R10 2.04159 0.00000 0.00002 -0.00002 -0.00000 2.04159 R11 2.47802 0.00000 0.00006 -0.00010 -0.00004 2.47799 R12 2.64948 -0.00001 0.00007 -0.00003 0.00003 2.64951 R13 2.64315 -0.00000 -0.00003 -0.00009 -0.00012 2.64303 R14 2.63499 0.00000 -0.00005 0.00004 -0.00002 2.63498 R15 2.05460 -0.00000 0.00003 -0.00003 0.00000 2.05460 R16 2.64334 -0.00001 0.00006 -0.00005 0.00001 2.64334 R17 2.05325 0.00000 0.00001 -0.00000 0.00000 2.05326 R18 2.63718 0.00001 -0.00003 0.00001 -0.00002 2.63716 R19 2.05319 0.00000 0.00000 -0.00000 0.00000 2.05319 R20 2.64147 -0.00001 0.00005 -0.00004 0.00001 2.64148 R21 2.05314 -0.00000 -0.00000 -0.00000 -0.00001 2.05313 R22 2.05477 -0.00000 -0.00000 0.00001 0.00001 2.05478 A1 1.97211 -0.00001 -0.00024 0.00040 0.00017 1.97227 A2 1.83596 -0.00001 -0.00029 0.00006 -0.00023 1.83573 A3 1.88542 0.00003 0.00028 0.00020 0.00048 1.88590 A4 1.94475 0.00000 0.00023 -0.00024 -0.00001 1.94474 A5 1.93426 -0.00001 -0.00000 -0.00028 -0.00028 1.93398 A6 1.88656 -0.00000 0.00002 -0.00014 -0.00012 1.88644 A7 2.25159 0.00003 0.00017 -0.00021 -0.00005 2.25154 A8 2.09787 -0.00002 -0.00019 0.00035 0.00016 2.09803 A9 1.93300 -0.00001 0.00003 -0.00014 -0.00011 1.93289 A10 1.81977 0.00001 -0.00006 0.00015 0.00009 1.81986 A11 2.14098 0.00001 0.00011 -0.00018 -0.00007 2.14091 A12 2.32243 -0.00002 -0.00006 0.00003 -0.00002 2.32240 A13 1.89613 0.00000 0.00005 -0.00006 -0.00001 1.89611 A14 2.25820 -0.00000 -0.00013 0.00019 0.00007 2.25827 A15 2.12885 0.00000 0.00008 -0.00013 -0.00005 2.12879 A16 1.89892 0.00000 -0.00004 0.00007 0.00003 1.89895 A17 1.87694 0.00000 0.00002 -0.00002 0.00000 1.87695 A18 2.10085 0.00001 -0.00011 0.00034 0.00022 2.10107 A19 2.10146 -0.00002 0.00009 -0.00037 -0.00028 2.10118 A20 2.08084 0.00000 0.00003 0.00002 0.00005 2.08088 A21 2.10100 -0.00000 -0.00003 -0.00001 -0.00003 2.10097 A22 2.08720 0.00000 -0.00003 0.00007 0.00004 2.08723 A23 2.09498 0.00000 0.00005 -0.00006 -0.00001 2.09497 A24 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A25 2.09085 0.00000 0.00005 -0.00007 -0.00001 2.09084 A26 2.09592 0.00000 -0.00005 0.00007 0.00001 2.09593 A27 2.09079 0.00000 0.00002 -0.00004 -0.00002 2.09077 A28 2.09562 0.00000 -0.00009 0.00012 0.00004 2.09565 A29 2.09678 -0.00000 0.00007 -0.00008 -0.00002 2.09677 A30 2.09493 0.00000 -0.00002 0.00004 0.00002 2.09496 A31 2.09794 -0.00000 0.00004 -0.00005 -0.00001 2.09793 A32 2.09031 0.00000 -0.00002 0.00001 -0.00002 2.09030 A33 2.10240 -0.00000 -0.00001 -0.00002 -0.00002 2.10237 A34 2.08884 -0.00000 -0.00006 0.00003 -0.00003 2.08881 A35 2.09195 0.00001 0.00006 -0.00001 0.00005 2.09200 D1 1.27259 -0.00000 -0.00504 0.00133 -0.00371 1.26888 D2 -1.82404 0.00000 -0.00533 0.00144 -0.00389 -1.82793 D3 -2.88540 -0.00001 -0.00509 0.00131 -0.00378 -2.88918 D4 0.30116 -0.00000 -0.00538 0.00142 -0.00396 0.29720 D5 -0.87368 -0.00000 -0.00508 0.00127 -0.00381 -0.87749 D6 2.31288 -0.00000 -0.00537 0.00138 -0.00399 2.30889 D7 1.09945 -0.00002 -0.00145 -0.01142 -0.01287 1.08657 D8 -2.05177 -0.00002 -0.00100 -0.01311 -0.01411 -2.06588 D9 -0.96329 -0.00001 -0.00108 -0.01161 -0.01269 -0.97598 D10 2.16867 -0.00001 -0.00063 -0.01329 -0.01392 2.15475 D11 -3.06484 0.00000 -0.00126 -0.01108 -0.01234 -3.07718 D12 0.06712 0.00000 -0.00080 -0.01276 -0.01357 0.05355 D13 -3.10477 0.00000 -0.00029 -0.00016 -0.00045 -3.10522 D14 0.03870 -0.00000 -0.00045 0.00011 -0.00034 0.03836 D15 -0.00474 -0.00000 -0.00003 -0.00025 -0.00027 -0.00501 D16 3.13874 -0.00000 -0.00019 0.00002 -0.00017 3.13857 D17 3.10901 -0.00000 0.00020 0.00005 0.00026 3.10926 D18 0.00477 0.00000 -0.00004 0.00015 0.00011 0.00488 D19 0.00299 0.00000 0.00008 0.00026 0.00034 0.00333 D20 -3.13252 -0.00000 0.00033 -0.00047 -0.00013 -3.13266 D21 -3.14077 0.00000 0.00027 -0.00005 0.00021 -3.14055 D22 0.00690 0.00000 0.00052 -0.00077 -0.00026 0.00664 D23 -0.00021 -0.00000 -0.00011 -0.00018 -0.00029 -0.00050 D24 3.13584 0.00000 -0.00034 0.00048 0.00014 3.13599 D25 -0.00271 0.00000 0.00009 0.00002 0.00011 -0.00260 D26 3.13365 0.00000 0.00034 -0.00143 -0.00109 3.13256 D27 -0.01157 -0.00000 0.00020 -0.00134 -0.00114 -0.01271 D28 0.00157 0.00000 -0.00011 0.00024 0.00013 0.00170 D29 3.13954 -0.00000 -0.00025 0.00033 0.00008 3.13961 D30 -3.12978 0.00000 -0.00022 0.00163 0.00140 -3.12838 D31 0.00920 -0.00000 -0.00022 0.00146 0.00124 0.01045 D32 0.00230 0.00000 0.00022 -0.00004 0.00019 0.00248 D33 3.14128 -0.00000 0.00023 -0.00020 0.00003 3.14130 D34 -0.00350 -0.00000 -0.00005 -0.00025 -0.00030 -0.00380 D35 -3.14111 -0.00000 -0.00002 -0.00034 -0.00036 -3.14148 D36 -3.14145 -0.00000 0.00009 -0.00034 -0.00025 3.14149 D37 0.00412 -0.00000 0.00012 -0.00043 -0.00031 0.00381 D38 0.00155 0.00000 0.00010 0.00005 0.00015 0.00170 D39 -3.13911 0.00000 -0.00005 0.00004 -0.00001 -3.13912 D40 3.13915 0.00000 0.00008 0.00014 0.00022 3.13937 D41 -0.00151 0.00000 -0.00007 0.00013 0.00006 -0.00145 D42 0.00230 0.00000 0.00001 0.00015 0.00016 0.00246 D43 3.14109 0.00000 -0.00016 0.00006 -0.00010 3.14099 D44 -3.14022 0.00000 0.00016 0.00016 0.00032 -3.13990 D45 -0.00143 0.00000 -0.00002 0.00008 0.00006 -0.00137 D46 -0.00424 -0.00000 -0.00017 -0.00016 -0.00033 -0.00457 D47 3.13997 0.00000 -0.00018 0.00000 -0.00017 3.13980 D48 3.14014 -0.00000 0.00000 -0.00007 -0.00007 3.14007 D49 0.00117 0.00000 -0.00000 0.00009 0.00009 0.00125 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.035397 0.001800 NO RMS Displacement 0.010092 0.001200 NO Predicted change in Energy=-2.850229D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147054 0.043919 -0.120610 2 7 0 0.353780 0.347036 1.299968 3 6 0 0.187853 -0.458537 2.376792 4 6 0 0.474343 0.351280 3.454158 5 7 0 0.792173 1.593412 2.992947 6 7 0 0.716634 1.590266 1.683835 7 1 0 0.474408 0.115205 4.508410 8 1 0 -0.104894 -1.493468 2.290273 9 6 0 -1.317938 -0.070128 -0.495108 10 6 0 -2.173116 1.032288 -0.356804 11 6 0 -3.517810 0.930413 -0.711332 12 6 0 -4.022128 -0.274119 -1.212730 13 6 0 -3.175653 -1.374430 -1.355176 14 6 0 -1.828982 -1.272382 -0.994701 15 1 0 -1.172276 -2.131933 -1.105264 16 1 0 -3.560439 -2.313385 -1.743401 17 1 0 -5.069515 -0.352033 -1.490922 18 1 0 -4.172103 1.790733 -0.600377 19 1 0 -1.782519 1.969214 0.032694 20 1 0 0.634980 0.858874 -0.661055 21 1 0 0.679713 -0.882225 -0.350298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467195 0.000000 3 C 2.547772 1.355001 0.000000 4 C 3.602854 2.157565 1.377897 0.000000 5 N 3.537138 2.147514 2.226060 1.362579 0.000000 6 N 2.443692 1.350791 2.226520 2.174358 1.311293 7 H 4.641129 3.219068 2.226004 1.080361 2.140724 8 H 2.870435 2.139753 1.079013 2.256821 3.290487 9 C 1.516396 2.488166 3.265896 4.357357 4.403006 10 C 2.532953 3.098333 3.907593 4.690015 4.508728 11 C 3.816550 4.401689 5.019724 5.798619 5.721643 12 C 4.321568 5.084099 5.535578 6.510700 6.659796 13 C 3.817885 4.740268 5.106820 6.279350 6.592260 14 C 2.530099 3.557032 4.012098 5.266302 5.566378 15 H 2.728462 3.776146 4.095719 5.446653 5.876443 16 H 4.683571 5.626815 5.870787 7.098910 7.526040 17 H 5.408061 6.139210 6.527670 7.462093 7.632118 18 H 4.683659 5.116561 5.738639 6.332515 6.131473 19 H 2.730113 2.966685 3.907831 4.406535 3.941239 20 H 1.092842 2.046134 3.341259 4.149510 3.730414 21 H 1.092806 2.083433 2.803293 4.004697 4.161575 6 7 8 9 10 6 N 0.000000 7 H 3.195732 0.000000 8 H 3.248398 2.800634 0.000000 9 C 3.412358 5.318087 3.354955 0.000000 10 C 3.581369 5.614333 4.202856 1.402062 0.000000 11 C 4.909455 6.621788 5.151003 2.426370 1.394371 12 C 5.858488 7.287102 5.394679 2.805216 2.420362 13 C 5.759766 7.065663 4.767917 2.427349 2.791794 14 C 4.674342 6.124969 3.716506 1.398633 2.415956 15 H 5.020141 6.266939 3.616159 2.155121 3.402083 16 H 6.728877 7.827080 5.374345 3.408701 3.878252 17 H 6.879762 8.182016 6.344113 3.891715 3.404658 18 H 5.399775 7.106137 5.973611 3.408833 2.151864 19 H 3.019211 5.344447 4.461083 2.157157 1.087247 20 H 2.457664 5.225151 3.845941 2.168980 2.829849 21 H 3.201917 4.964278 2.821673 2.161269 3.435700 11 12 13 14 15 11 C 0.000000 12 C 1.398798 0.000000 13 C 2.417418 1.395526 0.000000 14 C 2.790115 2.419495 1.397812 0.000000 15 H 3.877458 3.403627 2.156337 1.087343 0.000000 16 H 3.404293 2.157168 1.086469 2.154572 2.478602 17 H 2.158754 1.086499 2.156487 3.405045 4.301773 18 H 1.086536 2.158954 3.403071 3.876646 4.963989 19 H 2.154975 3.405800 3.879041 3.400830 4.299622 20 H 4.153711 4.824591 4.471060 3.274856 3.522559 21 H 4.586415 4.818806 4.014460 2.619356 2.358305 16 17 18 19 20 16 H 0.000000 17 H 2.487560 0.000000 18 H 4.304001 2.487944 0.000000 19 H 4.965498 4.302783 2.478457 0.000000 20 H 5.369939 5.890352 4.896948 2.749263 0.000000 21 H 4.686986 5.885214 5.545031 3.786816 1.769180 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.396752 0.745801 -1.145399 2 7 0 -1.566837 0.344849 -0.356222 3 6 0 -2.006674 0.836970 0.827158 4 6 0 -3.108492 0.065887 1.127208 5 7 0 -3.284363 -0.848213 0.132165 6 7 0 -2.345766 -0.679118 -0.767798 7 1 0 -3.770912 0.118794 1.979018 8 1 0 -1.522291 1.658067 1.332570 9 6 0 0.914847 0.298569 -0.529646 10 6 0 1.191689 -1.065875 -0.364031 11 6 0 2.402276 -1.477276 0.192295 12 6 0 3.352312 -0.528847 0.585425 13 6 0 3.083966 0.830731 0.421011 14 6 0 1.867928 1.241897 -0.132228 15 1 0 1.661030 2.301994 -0.257536 16 1 0 3.816875 1.573103 0.724563 17 1 0 4.296323 -0.850269 1.016716 18 1 0 2.607043 -2.537124 0.316202 19 1 0 0.454248 -1.804214 -0.669222 20 1 0 -0.548697 0.297551 -2.130432 21 1 0 -0.421463 1.832336 -1.259658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4737010 0.5312555 0.5029855 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 635.0043118908 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007393 -0.000091 0.000676 Ang= -0.85 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1714 581. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1719 574. Error on total polarization charges = 0.00823 SCF Done: E(RB3LYP) = -512.601000708 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000002479 -0.000005310 0.000045669 2 7 -0.000023026 0.000003642 0.000002725 3 6 0.000039587 -0.000032630 -0.000006200 4 6 -0.000036799 0.000015220 0.000007988 5 7 0.000020809 0.000003888 -0.000017761 6 7 -0.000003724 -0.000019067 -0.000016890 7 1 -0.000000858 -0.000008439 -0.000001653 8 1 -0.000002275 0.000010744 0.000023418 9 6 -0.000006618 0.000070779 -0.000001430 10 6 0.000001690 -0.000011299 0.000004752 11 6 0.000000971 -0.000003681 -0.000003835 12 6 -0.000002056 0.000003314 -0.000001667 13 6 -0.000002071 -0.000005007 0.000000116 14 6 -0.000001604 -0.000033248 -0.000012865 15 1 -0.000005533 0.000009319 0.000007988 16 1 -0.000002600 -0.000001867 0.000002192 17 1 -0.000000275 0.000002189 -0.000000185 18 1 0.000001545 0.000001534 -0.000004145 19 1 -0.000000434 -0.000007579 -0.000004104 20 1 0.000012898 0.000002506 -0.000016915 21 1 0.000007894 0.000004990 -0.000007199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070779 RMS 0.000016240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046450 RMS 0.000010852 Search for a local minimum. Step number 24 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.67D-06 DEPred=-2.85D-07 R= 5.86D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 2.1653D-01 1.0188D-01 Trust test= 5.86D+00 RLast= 3.40D-02 DXMaxT set to 1.29D-01 ITU= 1 -1 -1 1 -1 0 0 1 -1 1 0 1 1 1 1 1 0 1 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00041 0.00087 0.00878 0.01395 0.01591 Eigenvalues --- 0.01750 0.01762 0.01764 0.01769 0.01771 Eigenvalues --- 0.01778 0.01829 0.01977 0.02231 0.05053 Eigenvalues --- 0.05344 0.06403 0.07062 0.10453 0.10683 Eigenvalues --- 0.12999 0.15432 0.15991 0.15999 0.16006 Eigenvalues --- 0.16019 0.16052 0.21285 0.21967 0.22154 Eigenvalues --- 0.22943 0.23572 0.24317 0.26000 0.28619 Eigenvalues --- 0.31190 0.33003 0.34781 0.34802 0.34812 Eigenvalues --- 0.34815 0.34827 0.34859 0.34900 0.35048 Eigenvalues --- 0.35627 0.37695 0.38413 0.38543 0.39939 Eigenvalues --- 0.40401 0.41790 0.41989 0.42485 0.43327 Eigenvalues --- 0.47344 0.53752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.91894138D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00997 1.36257 -1.37254 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00113916 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77260 -0.00002 0.00001 -0.00011 -0.00010 2.77249 R2 2.86557 0.00002 0.00003 0.00005 0.00008 2.86565 R3 2.06517 0.00002 -0.00000 0.00003 0.00003 2.06520 R4 2.06510 -0.00000 -0.00002 0.00001 -0.00002 2.06509 R5 2.56058 0.00002 -0.00003 0.00006 0.00003 2.56062 R6 2.55262 -0.00002 0.00003 -0.00009 -0.00006 2.55257 R7 2.60385 -0.00000 -0.00000 0.00001 0.00001 2.60385 R8 2.03904 -0.00001 -0.00000 -0.00001 -0.00001 2.03903 R9 2.57490 0.00001 0.00002 -0.00000 0.00001 2.57491 R10 2.04159 0.00000 -0.00001 0.00001 0.00000 2.04159 R11 2.47799 -0.00001 -0.00006 0.00005 -0.00001 2.47797 R12 2.64951 -0.00001 -0.00004 -0.00001 -0.00005 2.64947 R13 2.64303 0.00003 0.00003 0.00004 0.00007 2.64310 R14 2.63498 0.00001 0.00002 -0.00000 0.00002 2.63500 R15 2.05460 -0.00001 -0.00002 -0.00000 -0.00002 2.05458 R16 2.64334 0.00000 -0.00003 0.00001 -0.00002 2.64333 R17 2.05326 -0.00000 -0.00000 0.00000 0.00000 2.05326 R18 2.63716 0.00000 0.00002 -0.00000 0.00002 2.63718 R19 2.05319 0.00000 -0.00000 0.00000 0.00000 2.05319 R20 2.64148 0.00000 -0.00002 0.00001 -0.00001 2.64147 R21 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R22 2.05478 -0.00001 -0.00001 -0.00002 -0.00002 2.05476 A1 1.97227 0.00002 0.00010 -0.00003 0.00008 1.97235 A2 1.83573 0.00000 0.00009 -0.00004 0.00006 1.83579 A3 1.88590 -0.00000 -0.00013 0.00009 -0.00004 1.88586 A4 1.94474 -0.00001 -0.00011 0.00006 -0.00005 1.94469 A5 1.93398 0.00000 0.00003 0.00002 0.00005 1.93403 A6 1.88644 -0.00001 0.00001 -0.00010 -0.00010 1.88634 A7 2.25154 0.00004 -0.00008 0.00022 0.00014 2.25168 A8 2.09803 -0.00005 0.00009 -0.00027 -0.00018 2.09785 A9 1.93289 0.00001 -0.00001 0.00005 0.00004 1.93293 A10 1.81986 -0.00001 0.00002 -0.00006 -0.00004 1.81982 A11 2.14091 0.00003 -0.00003 0.00018 0.00015 2.14107 A12 2.32240 -0.00002 0.00001 -0.00012 -0.00011 2.32229 A13 1.89611 -0.00000 -0.00003 0.00003 0.00001 1.89612 A14 2.25827 -0.00001 0.00007 -0.00014 -0.00008 2.25819 A15 2.12879 0.00001 -0.00004 0.00011 0.00007 2.12886 A16 1.89895 -0.00000 0.00002 -0.00002 0.00000 1.89895 A17 1.87695 0.00000 -0.00000 -0.00000 -0.00001 1.87694 A18 2.10107 0.00003 0.00004 0.00008 0.00012 2.10119 A19 2.10118 -0.00003 -0.00003 -0.00008 -0.00011 2.10108 A20 2.08088 -0.00001 -0.00002 0.00000 -0.00001 2.08087 A21 2.10097 0.00000 0.00002 -0.00002 -0.00001 2.10096 A22 2.08723 -0.00000 0.00001 -0.00001 0.00000 2.08724 A23 2.09497 0.00000 -0.00003 0.00003 0.00001 2.09498 A24 2.09641 0.00001 0.00000 0.00002 0.00003 2.09644 A25 2.09084 -0.00000 -0.00004 0.00003 -0.00001 2.09082 A26 2.09593 -0.00000 0.00004 -0.00005 -0.00001 2.09592 A27 2.09077 -0.00000 -0.00001 0.00001 -0.00001 2.09076 A28 2.09565 -0.00000 0.00005 -0.00006 -0.00001 2.09565 A29 2.09677 0.00000 -0.00004 0.00005 0.00001 2.09678 A30 2.09496 -0.00001 0.00001 -0.00002 -0.00002 2.09494 A31 2.09793 0.00000 -0.00002 0.00003 0.00000 2.09793 A32 2.09030 0.00000 0.00002 -0.00000 0.00001 2.09031 A33 2.10237 0.00000 0.00000 0.00001 0.00002 2.10239 A34 2.08881 -0.00001 0.00004 -0.00006 -0.00003 2.08878 A35 2.09200 0.00000 -0.00004 0.00005 0.00001 2.09201 D1 1.26888 0.00001 0.00200 -0.00010 0.00190 1.27078 D2 -1.82793 0.00000 0.00195 0.00018 0.00213 -1.82580 D3 -2.88918 0.00001 0.00198 -0.00006 0.00192 -2.88725 D4 0.29720 0.00000 0.00194 0.00022 0.00215 0.29935 D5 -0.87749 -0.00000 0.00198 -0.00016 0.00182 -0.87567 D6 2.30889 -0.00001 0.00193 0.00012 0.00205 2.31094 D7 1.08657 -0.00000 0.00056 -0.00008 0.00048 1.08706 D8 -2.06588 0.00000 0.00066 -0.00006 0.00060 -2.06527 D9 -0.97598 -0.00001 0.00045 -0.00005 0.00039 -0.97559 D10 2.15475 -0.00001 0.00055 -0.00004 0.00051 2.15527 D11 -3.07718 0.00001 0.00049 0.00003 0.00051 -3.07666 D12 0.05355 0.00001 0.00059 0.00004 0.00064 0.05419 D13 -3.10522 0.00001 -0.00009 0.00056 0.00047 -3.10475 D14 0.03836 -0.00000 0.00019 0.00015 0.00034 0.03870 D15 -0.00501 0.00001 -0.00004 0.00030 0.00025 -0.00476 D16 3.13857 0.00000 0.00023 -0.00011 0.00012 3.13869 D17 3.10926 0.00000 0.00009 -0.00039 -0.00030 3.10897 D18 0.00488 -0.00001 0.00006 -0.00017 -0.00011 0.00477 D19 0.00333 -0.00002 0.00002 -0.00032 -0.00030 0.00303 D20 -3.13266 -0.00000 0.00004 0.00019 0.00023 -3.13243 D21 -3.14055 -0.00000 -0.00031 0.00016 -0.00015 -3.14070 D22 0.00664 0.00001 -0.00028 0.00066 0.00038 0.00702 D23 -0.00050 0.00001 0.00002 0.00023 0.00025 -0.00025 D24 3.13599 0.00000 -0.00000 -0.00023 -0.00023 3.13575 D25 -0.00260 -0.00001 -0.00005 -0.00004 -0.00009 -0.00269 D26 3.13256 -0.00000 -0.00001 0.00000 -0.00000 3.13255 D27 -0.01271 0.00000 -0.00001 0.00007 0.00006 -0.01265 D28 0.00170 -0.00000 -0.00011 -0.00001 -0.00012 0.00158 D29 3.13961 -0.00000 -0.00011 0.00005 -0.00006 3.13955 D30 -3.12838 -0.00000 0.00003 -0.00012 -0.00009 -3.12846 D31 0.01045 0.00000 0.00000 -0.00001 -0.00000 0.01044 D32 0.00248 0.00000 0.00013 -0.00010 0.00003 0.00252 D33 3.14130 0.00000 0.00011 0.00001 0.00012 3.14142 D34 -0.00380 0.00000 0.00003 0.00009 0.00012 -0.00368 D35 -3.14148 0.00000 0.00005 0.00003 0.00008 -3.14139 D36 3.14149 0.00000 0.00003 0.00002 0.00005 3.14154 D37 0.00381 0.00000 0.00005 -0.00003 0.00002 0.00383 D38 0.00170 -0.00000 0.00003 -0.00005 -0.00002 0.00169 D39 -3.13912 -0.00000 -0.00001 -0.00005 -0.00006 -3.13918 D40 3.13937 0.00000 0.00001 0.00001 0.00001 3.13938 D41 -0.00145 -0.00000 -0.00003 0.00000 -0.00003 -0.00148 D42 0.00246 -0.00000 -0.00000 -0.00007 -0.00007 0.00239 D43 3.14099 -0.00000 -0.00007 0.00000 -0.00007 3.14092 D44 -3.13990 -0.00000 0.00003 -0.00006 -0.00003 -3.13993 D45 -0.00137 -0.00000 -0.00003 0.00000 -0.00003 -0.00140 D46 -0.00457 0.00000 -0.00008 0.00014 0.00006 -0.00451 D47 3.13980 -0.00000 -0.00005 0.00003 -0.00002 3.13977 D48 3.14007 0.00000 -0.00001 0.00007 0.00006 3.14013 D49 0.00125 -0.00000 0.00001 -0.00004 -0.00002 0.00123 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006935 0.001800 NO RMS Displacement 0.001139 0.001200 YES Predicted change in Energy=-4.347902D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146920 0.043887 -0.120437 2 7 0 0.353646 0.346808 1.300128 3 6 0 0.189508 -0.459319 2.376835 4 6 0 0.474472 0.350930 3.454286 5 7 0 0.790054 1.593689 2.993203 6 7 0 0.714284 1.590612 1.684110 7 1 0 0.475327 0.114571 4.508476 8 1 0 -0.101224 -1.494812 2.290326 9 6 0 -1.318090 -0.069901 -0.495110 10 6 0 -2.173105 1.032681 -0.357382 11 6 0 -3.517763 0.930870 -0.712116 12 6 0 -4.022232 -0.273798 -1.213013 13 6 0 -3.175938 -1.374346 -1.354786 14 6 0 -1.829296 -1.272334 -0.994211 15 1 0 -1.172726 -2.132044 -1.104216 16 1 0 -3.560850 -2.313438 -1.742562 17 1 0 -5.069598 -0.351646 -1.491303 18 1 0 -4.171920 1.791362 -0.601679 19 1 0 -1.782423 1.969706 0.031769 20 1 0 0.635007 0.858794 -0.660842 21 1 0 0.679512 -0.882271 -0.350178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467141 0.000000 3 C 2.547822 1.355020 0.000000 4 C 3.602806 2.157548 1.377900 0.000000 5 N 3.536985 2.147479 2.226074 1.362586 0.000000 6 N 2.443492 1.350760 2.226539 2.174361 1.311287 7 H 4.641086 3.219043 2.225968 1.080362 2.140770 8 H 2.870705 2.139851 1.079007 2.256766 3.290479 9 C 1.516437 2.488218 3.266890 4.357535 4.402287 10 C 2.533056 3.098747 3.909469 4.690764 4.507933 11 C 3.816638 4.402052 5.021763 5.799412 5.720665 12 C 4.321628 5.084224 5.537163 6.511091 6.658667 13 C 3.817904 4.740138 5.107691 6.279272 6.591156 14 C 2.530088 3.556803 4.012545 5.266067 5.565479 15 H 2.728363 3.775631 4.095291 5.445949 5.875580 16 H 4.683570 5.626557 5.871318 7.098585 7.524857 17 H 5.408121 6.139340 6.529340 7.462518 7.630900 18 H 4.683763 5.117064 5.741007 6.333613 6.130533 19 H 2.730258 2.967376 3.909988 4.407679 3.940700 20 H 1.092859 2.046142 3.341163 4.149455 3.730436 21 H 1.092796 2.083347 2.802783 4.004594 4.161826 6 7 8 9 10 6 N 0.000000 7 H 3.195754 0.000000 8 H 3.248445 2.800485 0.000000 9 C 3.411283 5.318482 3.357051 0.000000 10 C 3.579943 5.615487 4.206100 1.402037 0.000000 11 C 4.907890 6.623118 5.154739 2.426354 1.394383 12 C 5.856956 7.287956 5.398014 2.805234 2.420385 13 C 5.758446 7.065866 4.770244 2.427389 2.791822 14 C 4.673293 6.124897 3.718053 1.398670 2.415958 15 H 5.019337 6.266233 3.616227 2.155128 3.402060 16 H 6.727590 7.826968 5.376183 3.408748 3.878283 17 H 6.878147 8.182963 6.347620 3.891733 3.404674 18 H 5.398159 7.107898 5.977725 3.408812 2.151868 19 H 3.017862 5.346014 4.464347 2.157129 1.087237 20 H 2.457772 5.225057 3.845893 2.168993 2.829810 21 H 3.202294 4.964062 2.820819 2.161334 3.435771 11 12 13 14 15 11 C 0.000000 12 C 1.398790 0.000000 13 C 2.417415 1.395535 0.000000 14 C 2.790091 2.419487 1.397808 0.000000 15 H 3.877420 3.403615 2.156328 1.087330 0.000000 16 H 3.404293 2.157180 1.086472 2.154578 2.478614 17 H 2.158743 1.086500 2.156502 3.405044 4.301775 18 H 1.086537 2.158940 3.403066 3.876622 4.963952 19 H 2.154982 3.405809 3.879060 3.400831 4.299598 20 H 4.153712 4.824679 4.471217 3.275001 3.522725 21 H 4.586458 4.818829 4.014458 2.619359 2.358239 16 17 18 19 20 16 H 0.000000 17 H 2.487586 0.000000 18 H 4.303999 2.487918 0.000000 19 H 4.965518 4.302782 2.478458 0.000000 20 H 5.370139 5.890446 4.896910 2.749147 0.000000 21 H 4.686965 5.885235 5.545083 3.786922 1.769124 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.396821 0.744856 -1.146069 2 7 0 -1.566946 0.344654 -0.356672 3 6 0 -2.008108 0.839027 0.825297 4 6 0 -3.108965 0.067062 1.126613 5 7 0 -3.283199 -0.849449 0.133491 6 7 0 -2.344331 -0.681209 -0.766340 7 1 0 -3.771992 0.121240 1.977872 8 1 0 -1.525209 1.661959 1.329131 9 6 0 0.914797 0.298096 -0.529913 10 6 0 1.191997 -1.066167 -0.363617 11 6 0 2.402633 -1.476957 0.193084 12 6 0 3.352295 -0.528094 0.586040 13 6 0 3.083556 0.831347 0.421058 14 6 0 1.867528 1.241898 -0.132649 15 1 0 1.660291 2.301864 -0.258387 16 1 0 3.816147 1.574069 0.724530 17 1 0 4.296304 -0.849069 1.017669 18 1 0 2.607709 -2.536693 0.317446 19 1 0 0.454840 -1.804855 -0.668619 20 1 0 -0.548679 0.295823 -2.130777 21 1 0 -0.421543 1.831279 -1.261289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4730996 0.5313379 0.5029861 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 635.0047515491 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000490 0.000046 -0.000078 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 513. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1743 942. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 513. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1749 139. Error on total polarization charges = 0.00823 SCF Done: E(RB3LYP) = -512.601000650 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000002099 -0.000000255 0.000005164 2 7 -0.000010054 -0.000010640 0.000001311 3 6 0.000011021 0.000000785 -0.000003364 4 6 0.000008266 0.000004035 -0.000001720 5 7 0.000003745 0.000011396 0.000006352 6 7 -0.000006559 -0.000014966 0.000005748 7 1 -0.000004879 0.000000545 -0.000000153 8 1 -0.000007625 0.000009288 0.000008742 9 6 0.000004934 0.000016073 0.000000103 10 6 0.000000485 -0.000003206 -0.000003696 11 6 0.000001184 -0.000000843 0.000000596 12 6 0.000000243 0.000000965 0.000000175 13 6 -0.000000044 -0.000000976 0.000000064 14 6 -0.000004053 -0.000010065 -0.000001726 15 1 -0.000001041 0.000002371 0.000003526 16 1 -0.000001382 -0.000000320 0.000001109 17 1 0.000000225 0.000001614 -0.000001297 18 1 0.000001982 0.000001354 -0.000002861 19 1 0.000001027 -0.000002562 -0.000002223 20 1 0.000004211 -0.000001657 -0.000009090 21 1 0.000000413 -0.000002935 -0.000006761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016073 RMS 0.000005405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021144 RMS 0.000004592 Search for a local minimum. Step number 25 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 5.81D-08 DEPred=-4.35D-08 R=-1.34D+00 Trust test=-1.34D+00 RLast= 5.19D-03 DXMaxT set to 6.44D-02 ITU= -1 1 -1 -1 1 -1 0 0 1 -1 1 0 1 1 1 1 1 0 1 -1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00042 0.00103 0.00927 0.01409 0.01573 Eigenvalues --- 0.01751 0.01763 0.01764 0.01769 0.01775 Eigenvalues --- 0.01788 0.01828 0.01987 0.02352 0.05076 Eigenvalues --- 0.05596 0.06291 0.07020 0.10289 0.10461 Eigenvalues --- 0.12844 0.15347 0.15971 0.15997 0.16002 Eigenvalues --- 0.16010 0.16033 0.20567 0.21530 0.21972 Eigenvalues --- 0.22212 0.23416 0.24303 0.24367 0.28899 Eigenvalues --- 0.31170 0.33841 0.34777 0.34793 0.34812 Eigenvalues --- 0.34814 0.34828 0.34859 0.34910 0.35043 Eigenvalues --- 0.35248 0.37631 0.38339 0.38529 0.39601 Eigenvalues --- 0.40207 0.41750 0.42013 0.42055 0.43217 Eigenvalues --- 0.48485 0.53635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.12430988D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01508 0.05561 -0.07069 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075333 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77249 0.00001 -0.00001 0.00002 0.00001 2.77250 R2 2.86565 -0.00000 0.00000 0.00001 0.00001 2.86566 R3 2.06520 0.00001 0.00000 0.00002 0.00002 2.06523 R4 2.06509 0.00000 0.00001 0.00000 0.00001 2.06510 R5 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R6 2.55257 -0.00000 0.00001 -0.00001 0.00001 2.55257 R7 2.60385 0.00000 -0.00001 0.00000 -0.00000 2.60385 R8 2.03903 -0.00001 -0.00000 -0.00001 -0.00002 2.03901 R9 2.57491 -0.00000 0.00000 0.00000 0.00000 2.57492 R10 2.04159 -0.00000 -0.00000 0.00000 0.00000 2.04159 R11 2.47797 0.00000 -0.00000 -0.00000 -0.00000 2.47797 R12 2.64947 -0.00001 0.00000 -0.00001 -0.00001 2.64945 R13 2.64310 0.00001 -0.00001 0.00002 0.00002 2.64312 R14 2.63500 -0.00000 -0.00000 0.00000 0.00000 2.63500 R15 2.05458 -0.00000 -0.00000 -0.00001 -0.00001 2.05457 R16 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R17 2.05326 -0.00000 0.00000 -0.00000 -0.00000 2.05326 R18 2.63718 -0.00000 -0.00000 0.00000 -0.00000 2.63718 R19 2.05319 0.00000 0.00000 0.00000 0.00000 2.05319 R20 2.64147 -0.00000 0.00000 -0.00000 -0.00000 2.64147 R21 2.05313 0.00000 -0.00000 0.00000 0.00000 2.05313 R22 2.05476 -0.00000 0.00000 -0.00001 -0.00001 2.05475 A1 1.97235 0.00001 0.00001 0.00007 0.00008 1.97243 A2 1.83579 0.00000 -0.00002 0.00001 -0.00001 1.83578 A3 1.88586 0.00000 0.00003 0.00001 0.00004 1.88590 A4 1.94469 -0.00000 -0.00000 -0.00001 -0.00002 1.94468 A5 1.93403 -0.00001 -0.00002 -0.00003 -0.00005 1.93398 A6 1.88634 -0.00000 -0.00001 -0.00005 -0.00006 1.88629 A7 2.25168 0.00002 -0.00000 0.00009 0.00008 2.25176 A8 2.09785 -0.00001 0.00001 -0.00005 -0.00004 2.09781 A9 1.93293 -0.00001 -0.00001 -0.00003 -0.00003 1.93289 A10 1.81982 0.00000 0.00001 0.00001 0.00001 1.81984 A11 2.14107 0.00000 -0.00000 0.00004 0.00004 2.14111 A12 2.32229 -0.00001 -0.00000 -0.00005 -0.00005 2.32224 A13 1.89612 0.00000 -0.00000 0.00001 0.00001 1.89613 A14 2.25819 -0.00000 0.00000 -0.00003 -0.00003 2.25816 A15 2.12886 0.00000 -0.00000 0.00002 0.00002 2.12888 A16 1.89895 -0.00001 0.00000 -0.00004 -0.00003 1.89892 A17 1.87694 0.00002 0.00000 0.00004 0.00004 1.87698 A18 2.10119 0.00001 0.00002 0.00004 0.00006 2.10125 A19 2.10108 -0.00001 -0.00002 -0.00003 -0.00005 2.10102 A20 2.08087 -0.00000 0.00000 -0.00001 -0.00001 2.08086 A21 2.10096 0.00000 -0.00000 0.00000 0.00000 2.10097 A22 2.08724 -0.00000 0.00000 -0.00001 -0.00000 2.08723 A23 2.09498 0.00000 -0.00000 0.00000 0.00000 2.09498 A24 2.09644 0.00000 0.00000 0.00001 0.00001 2.09644 A25 2.09082 -0.00000 -0.00000 -0.00000 -0.00001 2.09082 A26 2.09592 -0.00000 0.00000 -0.00000 -0.00000 2.09592 A27 2.09076 -0.00000 -0.00000 -0.00000 -0.00000 2.09076 A28 2.09565 -0.00000 0.00000 -0.00000 0.00000 2.09565 A29 2.09678 0.00000 -0.00000 0.00000 0.00000 2.09678 A30 2.09494 -0.00000 0.00000 -0.00001 -0.00001 2.09493 A31 2.09793 0.00000 -0.00000 0.00000 0.00000 2.09793 A32 2.09031 0.00000 -0.00000 0.00001 0.00000 2.09031 A33 2.10239 0.00000 -0.00000 0.00001 0.00001 2.10240 A34 2.08878 -0.00000 -0.00000 -0.00002 -0.00003 2.08876 A35 2.09201 0.00000 0.00000 0.00001 0.00002 2.09203 D1 1.27078 0.00000 -0.00023 0.00017 -0.00007 1.27071 D2 -1.82580 -0.00000 -0.00024 -0.00011 -0.00036 -1.82615 D3 -2.88725 0.00000 -0.00024 0.00020 -0.00004 -2.88730 D4 0.29935 -0.00000 -0.00025 -0.00008 -0.00033 0.29902 D5 -0.87567 0.00000 -0.00024 0.00015 -0.00009 -0.87576 D6 2.31094 -0.00000 -0.00025 -0.00013 -0.00038 2.31056 D7 1.08706 -0.00000 -0.00090 -0.00001 -0.00091 1.08614 D8 -2.06527 -0.00000 -0.00099 0.00001 -0.00098 -2.06626 D9 -0.97559 -0.00000 -0.00089 -0.00006 -0.00095 -0.97654 D10 2.15527 -0.00001 -0.00098 -0.00004 -0.00102 2.15425 D11 -3.07666 0.00000 -0.00086 0.00003 -0.00084 -3.07750 D12 0.05419 0.00000 -0.00095 0.00005 -0.00090 0.05329 D13 -3.10475 -0.00000 -0.00002 -0.00023 -0.00026 -3.10501 D14 0.03870 -0.00001 -0.00002 -0.00039 -0.00041 0.03829 D15 -0.00476 -0.00000 -0.00002 0.00003 0.00001 -0.00475 D16 3.13869 -0.00000 -0.00001 -0.00013 -0.00014 3.13855 D17 3.10897 0.00000 0.00001 0.00021 0.00022 3.10919 D18 0.00477 0.00000 0.00001 -0.00003 -0.00002 0.00475 D19 0.00303 0.00000 0.00002 -0.00001 0.00001 0.00303 D20 -3.13243 -0.00000 -0.00001 -0.00010 -0.00011 -3.13254 D21 -3.14070 0.00000 0.00001 0.00016 0.00018 -3.14053 D22 0.00702 0.00000 -0.00001 0.00008 0.00006 0.00708 D23 -0.00025 -0.00000 -0.00002 -0.00000 -0.00002 -0.00027 D24 3.13575 0.00000 0.00001 0.00008 0.00008 3.13584 D25 -0.00269 -0.00000 0.00001 0.00002 0.00003 -0.00266 D26 3.13255 -0.00000 -0.00008 -0.00000 -0.00008 3.13248 D27 -0.01265 -0.00000 -0.00008 -0.00001 -0.00009 -0.01274 D28 0.00158 -0.00000 0.00001 -0.00002 -0.00001 0.00156 D29 3.13955 -0.00000 0.00000 -0.00003 -0.00002 3.13953 D30 -3.12846 0.00000 0.00010 0.00001 0.00011 -3.12836 D31 0.01044 0.00000 0.00009 -0.00000 0.00009 0.01053 D32 0.00252 0.00000 0.00001 0.00003 0.00004 0.00256 D33 3.14142 0.00000 0.00000 0.00002 0.00002 3.14144 D34 -0.00368 -0.00000 -0.00002 -0.00000 -0.00002 -0.00370 D35 -3.14139 0.00000 -0.00002 0.00003 0.00001 -3.14138 D36 3.14154 -0.00000 -0.00002 0.00000 -0.00001 3.14153 D37 0.00383 0.00000 -0.00002 0.00004 0.00002 0.00385 D38 0.00169 0.00000 0.00001 0.00002 0.00003 0.00171 D39 -3.13918 0.00000 -0.00000 0.00004 0.00004 -3.13914 D40 3.13938 -0.00000 0.00002 -0.00002 -0.00000 3.13938 D41 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D42 0.00239 -0.00000 0.00001 -0.00001 0.00000 0.00239 D43 3.14092 0.00000 -0.00001 -0.00000 -0.00001 3.14091 D44 -3.13993 -0.00000 0.00002 -0.00003 -0.00001 -3.13994 D45 -0.00140 -0.00000 0.00000 -0.00002 -0.00002 -0.00142 D46 -0.00451 -0.00000 -0.00002 -0.00001 -0.00004 -0.00455 D47 3.13977 -0.00000 -0.00001 -0.00000 -0.00002 3.13976 D48 3.14013 -0.00000 -0.00000 -0.00002 -0.00003 3.14011 D49 0.00123 -0.00000 0.00001 -0.00001 -0.00000 0.00122 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002826 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-7.988991D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146812 0.043447 -0.120267 2 7 0 0.353619 0.346763 1.300207 3 6 0 0.189279 -0.458887 2.377238 4 6 0 0.474818 0.351605 3.454352 5 7 0 0.790919 1.594057 2.992791 6 7 0 0.714937 1.590520 1.683713 7 1 0 0.475642 0.115614 4.508625 8 1 0 -0.102095 -1.494232 2.291214 9 6 0 -1.318197 -0.070158 -0.495014 10 6 0 -2.173297 1.032276 -0.356683 11 6 0 -3.517918 0.930591 -0.711590 12 6 0 -4.022266 -0.273793 -1.213292 13 6 0 -3.175893 -1.374203 -1.355664 14 6 0 -1.829297 -1.272327 -0.994882 15 1 0 -1.172653 -2.131917 -1.105333 16 1 0 -3.560709 -2.313079 -1.744058 17 1 0 -5.069598 -0.351525 -1.491746 18 1 0 -4.172136 1.790976 -0.600687 19 1 0 -1.782713 1.969082 0.033081 20 1 0 0.635104 0.858077 -0.660928 21 1 0 0.679207 -0.882889 -0.349778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467146 0.000000 3 C 2.547877 1.355019 0.000000 4 C 3.602840 2.157558 1.377899 0.000000 5 N 3.537004 2.147513 2.226085 1.362588 0.000000 6 N 2.443471 1.350763 2.226514 2.174334 1.311285 7 H 4.641118 3.219047 2.225952 1.080362 2.140781 8 H 2.870828 2.139868 1.078998 2.256731 3.290473 9 C 1.516441 2.488294 3.267021 4.357784 4.402586 10 C 2.533097 3.098470 3.908921 4.690396 4.507898 11 C 3.816665 4.401929 5.021437 5.799331 5.720901 12 C 4.321638 5.084401 5.537444 6.511666 6.659335 13 C 3.817893 4.740552 5.108498 6.280316 6.592058 14 C 2.530063 3.557247 4.013419 5.267048 5.566258 15 H 2.728287 3.776239 4.096607 5.447272 5.876488 16 H 4.683548 5.627101 5.872437 7.099964 7.525962 17 H 5.408132 6.139535 6.529652 7.463165 7.631646 18 H 4.683799 5.116796 5.740372 6.333191 6.130561 19 H 2.730322 2.966722 3.908819 4.406561 3.940064 20 H 1.092871 2.046149 3.341199 4.149426 3.730362 21 H 1.092803 2.083387 2.802931 4.004642 4.161791 6 7 8 9 10 6 N 0.000000 7 H 3.195737 0.000000 8 H 3.248430 2.800410 0.000000 9 C 3.411501 5.318718 3.357076 0.000000 10 C 3.580049 5.615012 4.205292 1.402031 0.000000 11 C 4.908161 6.622941 5.154071 2.426350 1.394384 12 C 5.857423 7.288562 5.398035 2.805242 2.420389 13 C 5.758989 7.067047 4.770992 2.427403 2.791828 14 C 4.673746 6.125987 3.718992 1.398679 2.415953 15 H 5.019793 6.267759 3.617910 2.155116 3.402042 16 H 6.728213 7.828583 5.377355 3.408763 3.878289 17 H 6.878657 8.183663 6.347649 3.891741 3.404678 18 H 5.398347 7.107302 5.976698 3.408805 2.151864 19 H 3.017640 5.344717 4.462980 2.157118 1.087234 20 H 2.457680 5.225032 3.846032 2.168994 2.830199 21 H 3.202205 4.964123 2.821172 2.161308 3.435795 11 12 13 14 15 11 C 0.000000 12 C 1.398790 0.000000 13 C 2.417413 1.395535 0.000000 14 C 2.790079 2.419481 1.397807 0.000000 15 H 3.877404 3.403612 2.156332 1.087326 0.000000 16 H 3.404293 2.157182 1.086472 2.154580 2.478629 17 H 2.158744 1.086500 2.156503 3.405040 4.301777 18 H 1.086537 2.158939 3.403064 3.876610 4.963935 19 H 2.154979 3.405809 3.879062 3.400825 4.299577 20 H 4.153964 4.824659 4.470954 3.274663 3.522151 21 H 4.586445 4.818767 4.014349 2.619240 2.358034 16 17 18 19 20 16 H 0.000000 17 H 2.487589 0.000000 18 H 4.303998 2.487918 0.000000 19 H 4.965521 4.302781 2.478452 0.000000 20 H 5.369753 5.890417 4.897293 2.749876 0.000000 21 H 4.686828 5.885168 5.545091 3.787001 1.769103 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.396732 0.746144 -1.144987 2 7 0 -1.566931 0.345065 -0.356137 3 6 0 -2.008175 0.837919 0.826435 4 6 0 -3.109309 0.065859 1.126486 5 7 0 -3.283642 -0.849240 0.132078 6 7 0 -2.344567 -0.679996 -0.767346 7 1 0 -3.772404 0.119018 1.977757 8 1 0 -1.525092 1.659916 1.331598 9 6 0 0.914889 0.298608 -0.529393 10 6 0 1.191672 -1.065809 -0.363717 11 6 0 2.402366 -1.477235 0.192388 12 6 0 3.352521 -0.528863 0.585336 13 6 0 3.084202 0.830737 0.420978 14 6 0 1.868103 1.241922 -0.132097 15 1 0 1.661168 2.302001 -0.257345 16 1 0 3.817171 1.573084 0.724455 17 1 0 4.296587 -0.850341 1.016467 18 1 0 2.607114 -2.537091 0.316260 19 1 0 0.454143 -1.804118 -0.668722 20 1 0 -0.548586 0.298323 -2.130260 21 1 0 -0.421352 1.832710 -1.258944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4737151 0.5312609 0.5029157 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 634.9967529904 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000443 0.000001 0.000040 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1233 1150. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 1736 600. Error on total polarization charges = 0.00823 SCF Done: E(RB3LYP) = -512.601000755 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000364 -0.000000346 0.000000945 2 7 -0.000005197 -0.000003974 0.000002097 3 6 0.000004390 0.000000593 -0.000000168 4 6 0.000000443 0.000002922 0.000002394 5 7 0.000000765 -0.000001989 -0.000002541 6 7 -0.000000524 0.000000540 -0.000003408 7 1 -0.000001944 0.000001149 0.000000027 8 1 -0.000003851 0.000002641 0.000004018 9 6 0.000001654 0.000004239 0.000004239 10 6 0.000001166 -0.000001507 -0.000001587 11 6 0.000000848 -0.000000108 -0.000002445 12 6 -0.000000056 0.000001941 -0.000000343 13 6 0.000001062 -0.000000431 0.000000492 14 6 -0.000000871 -0.000002956 -0.000000173 15 1 -0.000000891 -0.000001041 0.000002826 16 1 -0.000001100 -0.000000204 0.000001773 17 1 0.000000127 0.000001446 -0.000000212 18 1 0.000001544 0.000001259 -0.000001999 19 1 0.000001418 0.000000106 -0.000002050 20 1 0.000001325 -0.000002951 -0.000002922 21 1 -0.000000670 -0.000001329 -0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005197 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005390 RMS 0.000001269 Search for a local minimum. Step number 26 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.05D-07 DEPred=-7.99D-09 R= 1.32D+01 Trust test= 1.32D+01 RLast= 2.47D-03 DXMaxT set to 6.44D-02 ITU= 0 -1 1 -1 -1 1 -1 0 0 1 -1 1 0 1 1 1 1 1 0 1 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00100 0.00879 0.01403 0.01521 Eigenvalues --- 0.01752 0.01760 0.01765 0.01769 0.01775 Eigenvalues --- 0.01782 0.01833 0.01995 0.02316 0.05087 Eigenvalues --- 0.05626 0.06170 0.06941 0.09618 0.10443 Eigenvalues --- 0.12849 0.15316 0.15863 0.15996 0.16004 Eigenvalues --- 0.16009 0.16041 0.18836 0.21371 0.21973 Eigenvalues --- 0.22207 0.23374 0.24212 0.24466 0.29041 Eigenvalues --- 0.31140 0.34175 0.34773 0.34790 0.34812 Eigenvalues --- 0.34814 0.34827 0.34873 0.34906 0.34984 Eigenvalues --- 0.35301 0.37728 0.38325 0.38556 0.39616 Eigenvalues --- 0.40119 0.41697 0.41950 0.42138 0.43280 Eigenvalues --- 0.49184 0.53661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.79119078D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67921 0.23324 0.08755 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021131 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77250 0.00000 0.00001 -0.00000 0.00000 2.77251 R2 2.86566 -0.00000 -0.00001 -0.00001 -0.00002 2.86564 R3 2.06523 0.00000 -0.00001 0.00001 0.00000 2.06523 R4 2.06510 -0.00000 -0.00000 0.00000 -0.00000 2.06510 R5 2.56061 0.00000 -0.00000 0.00000 0.00000 2.56062 R6 2.55257 -0.00000 0.00000 -0.00001 -0.00000 2.55257 R7 2.60385 -0.00000 0.00000 -0.00000 -0.00000 2.60385 R8 2.03901 -0.00000 0.00001 -0.00001 -0.00000 2.03901 R9 2.57492 -0.00000 -0.00000 -0.00000 -0.00000 2.57491 R10 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R11 2.47797 0.00000 0.00000 -0.00000 -0.00000 2.47797 R12 2.64945 -0.00000 0.00001 -0.00001 -0.00001 2.64945 R13 2.64312 0.00000 -0.00001 0.00002 0.00001 2.64313 R14 2.63500 -0.00000 -0.00000 0.00000 -0.00000 2.63500 R15 2.05457 -0.00000 0.00000 -0.00000 0.00000 2.05457 R16 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R17 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 R18 2.63718 0.00000 -0.00000 0.00000 0.00000 2.63718 R19 2.05319 -0.00000 -0.00000 -0.00000 -0.00000 2.05319 R20 2.64147 -0.00000 0.00000 -0.00001 -0.00001 2.64147 R21 2.05313 -0.00000 -0.00000 0.00000 -0.00000 2.05313 R22 2.05475 -0.00000 0.00000 -0.00001 -0.00000 2.05475 A1 1.97243 -0.00000 -0.00003 0.00003 -0.00000 1.97243 A2 1.83578 0.00000 -0.00000 0.00001 0.00001 1.83579 A3 1.88590 0.00000 -0.00001 0.00003 0.00002 1.88591 A4 1.94468 -0.00000 0.00001 -0.00002 -0.00001 1.94467 A5 1.93398 -0.00000 0.00001 -0.00001 -0.00000 1.93398 A6 1.88629 -0.00000 0.00003 -0.00004 -0.00001 1.88627 A7 2.25176 0.00001 -0.00004 0.00008 0.00004 2.25180 A8 2.09781 -0.00001 0.00003 -0.00006 -0.00003 2.09777 A9 1.93289 -0.00000 0.00001 -0.00001 -0.00000 1.93289 A10 1.81984 0.00000 -0.00000 0.00000 0.00000 1.81984 A11 2.14111 0.00000 -0.00003 0.00005 0.00002 2.14113 A12 2.32224 -0.00000 0.00003 -0.00005 -0.00003 2.32221 A13 1.89613 -0.00000 -0.00000 0.00000 -0.00000 1.89613 A14 2.25816 -0.00000 0.00002 -0.00003 -0.00001 2.25814 A15 2.12888 0.00000 -0.00001 0.00003 0.00002 2.12890 A16 1.89892 0.00000 0.00001 -0.00001 0.00000 1.89892 A17 1.87698 -0.00000 -0.00001 0.00001 0.00000 1.87698 A18 2.10125 0.00000 -0.00003 0.00004 0.00001 2.10126 A19 2.10102 -0.00000 0.00003 -0.00004 -0.00001 2.10101 A20 2.08086 0.00000 0.00000 -0.00000 -0.00000 2.08086 A21 2.10097 -0.00000 0.00000 -0.00000 0.00000 2.10097 A22 2.08723 0.00000 0.00000 -0.00000 0.00000 2.08723 A23 2.09498 -0.00000 -0.00000 0.00000 -0.00000 2.09498 A24 2.09644 0.00000 -0.00000 0.00000 0.00000 2.09644 A25 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A26 2.09592 -0.00000 0.00000 -0.00000 -0.00000 2.09592 A27 2.09076 -0.00000 0.00000 -0.00000 0.00000 2.09076 A28 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A29 2.09678 0.00000 -0.00000 0.00000 0.00000 2.09678 A30 2.09493 -0.00000 0.00000 -0.00001 -0.00000 2.09493 A31 2.09793 0.00000 -0.00000 0.00000 0.00000 2.09794 A32 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A33 2.10240 -0.00000 -0.00000 0.00001 0.00000 2.10240 A34 2.08876 -0.00000 0.00001 -0.00002 -0.00001 2.08875 A35 2.09203 0.00000 -0.00001 0.00001 0.00001 2.09203 D1 1.27071 0.00000 -0.00015 0.00007 -0.00007 1.27064 D2 -1.82615 -0.00000 -0.00007 -0.00010 -0.00017 -1.82632 D3 -2.88730 0.00000 -0.00015 0.00008 -0.00007 -2.88737 D4 0.29902 -0.00000 -0.00008 -0.00009 -0.00017 0.29885 D5 -0.87576 0.00000 -0.00013 0.00005 -0.00008 -0.87584 D6 2.31056 -0.00000 -0.00006 -0.00012 -0.00018 2.31038 D7 1.08614 0.00000 0.00025 0.00007 0.00032 1.08646 D8 -2.06626 0.00000 0.00026 0.00005 0.00031 -2.06595 D9 -0.97654 -0.00000 0.00027 0.00005 0.00032 -0.97622 D10 2.15425 -0.00000 0.00028 0.00002 0.00030 2.15455 D11 -3.07750 0.00000 0.00022 0.00012 0.00034 -3.07716 D12 0.05329 0.00000 0.00023 0.00009 0.00033 0.05362 D13 -3.10501 -0.00000 0.00004 -0.00012 -0.00007 -3.10508 D14 0.03829 -0.00000 0.00010 -0.00026 -0.00016 0.03813 D15 -0.00475 -0.00000 -0.00003 0.00004 0.00002 -0.00473 D16 3.13855 -0.00000 0.00003 -0.00010 -0.00007 3.13848 D17 3.10919 0.00000 -0.00005 0.00011 0.00007 3.10926 D18 0.00475 0.00000 0.00002 -0.00003 -0.00001 0.00474 D19 0.00303 -0.00000 0.00002 -0.00004 -0.00001 0.00302 D20 -3.13254 -0.00000 0.00002 -0.00005 -0.00004 -3.13258 D21 -3.14053 0.00000 -0.00004 0.00013 0.00009 -3.14044 D22 0.00708 0.00000 -0.00005 0.00012 0.00006 0.00715 D23 -0.00027 0.00000 -0.00002 0.00002 0.00001 -0.00026 D24 3.13584 0.00000 -0.00001 0.00003 0.00003 3.13587 D25 -0.00266 -0.00000 -0.00000 0.00000 0.00000 -0.00266 D26 3.13248 -0.00000 0.00003 -0.00004 -0.00001 3.13246 D27 -0.01274 -0.00000 0.00002 -0.00003 -0.00000 -0.01275 D28 0.00156 -0.00000 0.00001 -0.00002 -0.00000 0.00156 D29 3.13953 0.00000 0.00001 -0.00001 0.00001 3.13954 D30 -3.12836 0.00000 -0.00003 0.00004 0.00001 -3.12835 D31 0.01053 0.00000 -0.00003 0.00004 0.00001 0.01054 D32 0.00256 0.00000 -0.00002 0.00002 -0.00000 0.00256 D33 3.14144 0.00000 -0.00002 0.00002 0.00000 3.14145 D34 -0.00370 0.00000 -0.00000 0.00001 0.00000 -0.00370 D35 -3.14138 -0.00000 -0.00001 0.00001 -0.00000 -3.14138 D36 3.14153 -0.00000 -0.00000 -0.00000 -0.00001 3.14152 D37 0.00385 -0.00000 -0.00001 -0.00000 -0.00001 0.00384 D38 0.00171 -0.00000 -0.00001 0.00001 -0.00000 0.00171 D39 -3.13914 -0.00000 -0.00001 -0.00000 -0.00001 -3.13915 D40 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D41 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D42 0.00239 0.00000 0.00001 -0.00001 -0.00000 0.00239 D43 3.14091 -0.00000 0.00001 -0.00001 -0.00000 3.14091 D44 -3.13994 0.00000 0.00001 -0.00000 0.00000 -3.13994 D45 -0.00142 0.00000 0.00001 -0.00001 0.00000 -0.00142 D46 -0.00455 -0.00000 0.00001 -0.00000 0.00000 -0.00454 D47 3.13976 -0.00000 0.00001 -0.00001 -0.00000 3.13976 D48 3.14011 0.00000 0.00000 0.00000 0.00001 3.14011 D49 0.00122 0.00000 0.00000 -0.00000 0.00000 0.00123 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.065712D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5164 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.355 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3508 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3779 -DE/DX = 0.0 ! ! R8 R(3,8) 1.079 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3626 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0804 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3113 -DE/DX = 0.0 ! ! R12 R(9,10) 1.402 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3987 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0872 -DE/DX = 0.0 ! ! R16 R(11,12) 1.3988 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0865 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3955 -DE/DX = 0.0 ! ! R19 R(12,17) 1.0865 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3978 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0865 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.0122 -DE/DX = 0.0 ! ! A2 A(2,1,20) 105.1825 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.054 -DE/DX = 0.0 ! ! A4 A(9,1,20) 111.4218 -DE/DX = 0.0 ! ! A5 A(9,1,21) 110.8092 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.0764 -DE/DX = 0.0 ! ! A7 A(1,2,3) 129.0165 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.1956 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.7467 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.269 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.6764 -DE/DX = 0.0 ! ! A12 A(4,3,8) 133.0545 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.6404 -DE/DX = 0.0 ! ! A14 A(3,4,7) 129.383 -DE/DX = 0.0 ! ! A15 A(5,4,7) 121.9757 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.8001 -DE/DX = 0.0 ! ! A17 A(2,6,5) 107.5431 -DE/DX = 0.0 ! ! A18 A(1,9,10) 120.3929 -DE/DX = 0.0 ! ! A19 A(1,9,14) 120.3799 -DE/DX = 0.0 ! ! A20 A(10,9,14) 119.2244 -DE/DX = 0.0 ! ! A21 A(9,10,11) 120.3765 -DE/DX = 0.0 ! ! A22 A(9,10,19) 119.5897 -DE/DX = 0.0 ! ! A23 A(11,10,19) 120.0335 -DE/DX = 0.0 ! ! A24 A(10,11,12) 120.1174 -DE/DX = 0.0 ! ! A25 A(10,11,18) 119.795 -DE/DX = 0.0 ! ! A26 A(12,11,18) 120.0872 -DE/DX = 0.0 ! ! A27 A(11,12,13) 119.7917 -DE/DX = 0.0 ! ! A28 A(11,12,17) 120.0718 -DE/DX = 0.0 ! ! A29 A(13,12,17) 120.1365 -DE/DX = 0.0 ! ! A30 A(12,13,14) 120.0308 -DE/DX = 0.0 ! ! A31 A(12,13,16) 120.2028 -DE/DX = 0.0 ! ! A32 A(14,13,16) 119.7662 -DE/DX = 0.0 ! ! A33 A(9,14,13) 120.4586 -DE/DX = 0.0 ! ! A34 A(9,14,15) 119.677 -DE/DX = 0.0 ! ! A35 A(13,14,15) 119.8642 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 72.8066 -DE/DX = 0.0 ! ! D2 D(9,1,2,6) -104.6309 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -165.4299 -DE/DX = 0.0 ! ! D4 D(20,1,2,6) 17.1326 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) -50.1773 -DE/DX = 0.0 ! ! D6 D(21,1,2,6) 132.3852 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 62.2313 -DE/DX = 0.0 ! ! D8 D(2,1,9,14) -118.3878 -DE/DX = 0.0 ! ! D9 D(20,1,9,10) -55.9516 -DE/DX = 0.0 ! ! D10 D(20,1,9,14) 123.4294 -DE/DX = 0.0 ! ! D11 D(21,1,9,10) -176.3278 -DE/DX = 0.0 ! ! D12 D(21,1,9,14) 3.0532 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -177.9038 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 2.1941 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -0.2721 -DE/DX = 0.0 ! ! D16 D(6,2,3,8) 179.8258 -DE/DX = 0.0 ! ! D17 D(1,2,6,5) 178.1434 -DE/DX = 0.0 ! ! D18 D(3,2,6,5) 0.2722 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.1738 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -179.4814 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) -179.939 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) 0.4059 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0155 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) 179.6703 -DE/DX = 0.0 ! ! D25 D(4,5,6,2) -0.1526 -DE/DX = 0.0 ! ! D26 D(1,9,10,11) 179.4777 -DE/DX = 0.0 ! ! D27 D(1,9,10,19) -0.73 -DE/DX = 0.0 ! ! D28 D(14,9,10,11) 0.0896 -DE/DX = 0.0 ! ! D29 D(14,9,10,19) 179.8819 -DE/DX = 0.0 ! ! D30 D(1,9,14,13) -179.2416 -DE/DX = 0.0 ! ! D31 D(1,9,14,15) 0.6033 -DE/DX = 0.0 ! ! D32 D(10,9,14,13) 0.1465 -DE/DX = 0.0 ! ! D33 D(10,9,14,15) 179.9915 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) -0.2122 -DE/DX = 0.0 ! ! D35 D(9,10,11,18) -179.9879 -DE/DX = 0.0 ! ! D36 D(19,10,11,12) 179.9964 -DE/DX = 0.0 ! ! D37 D(19,10,11,18) 0.2208 -DE/DX = 0.0 ! ! D38 D(10,11,12,13) 0.0982 -DE/DX = 0.0 ! ! D39 D(10,11,12,17) -179.8595 -DE/DX = 0.0 ! ! D40 D(18,11,12,13) 179.8732 -DE/DX = 0.0 ! ! D41 D(18,11,12,17) -0.0845 -DE/DX = 0.0 ! ! D42 D(11,12,13,14) 0.1369 -DE/DX = 0.0 ! ! D43 D(11,12,13,16) 179.9609 -DE/DX = 0.0 ! ! D44 D(17,12,13,14) -179.9053 -DE/DX = 0.0 ! ! D45 D(17,12,13,16) -0.0814 -DE/DX = 0.0 ! ! D46 D(12,13,14,9) -0.2604 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) 179.8949 -DE/DX = 0.0 ! ! D48 D(16,13,14,9) 179.9148 -DE/DX = 0.0 ! ! D49 D(16,13,14,15) 0.0701 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146812 0.043447 -0.120267 2 7 0 0.353619 0.346763 1.300207 3 6 0 0.189279 -0.458887 2.377238 4 6 0 0.474818 0.351605 3.454352 5 7 0 0.790919 1.594057 2.992791 6 7 0 0.714937 1.590520 1.683713 7 1 0 0.475642 0.115614 4.508625 8 1 0 -0.102095 -1.494232 2.291214 9 6 0 -1.318197 -0.070158 -0.495014 10 6 0 -2.173297 1.032276 -0.356683 11 6 0 -3.517918 0.930591 -0.711590 12 6 0 -4.022266 -0.273793 -1.213292 13 6 0 -3.175893 -1.374203 -1.355664 14 6 0 -1.829297 -1.272327 -0.994882 15 1 0 -1.172653 -2.131917 -1.105333 16 1 0 -3.560709 -2.313079 -1.744058 17 1 0 -5.069598 -0.351525 -1.491746 18 1 0 -4.172136 1.790976 -0.600687 19 1 0 -1.782713 1.969082 0.033081 20 1 0 0.635104 0.858077 -0.660928 21 1 0 0.679207 -0.882889 -0.349778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467146 0.000000 3 C 2.547877 1.355019 0.000000 4 C 3.602840 2.157558 1.377899 0.000000 5 N 3.537004 2.147513 2.226085 1.362588 0.000000 6 N 2.443471 1.350763 2.226514 2.174334 1.311285 7 H 4.641118 3.219047 2.225952 1.080362 2.140781 8 H 2.870828 2.139868 1.078998 2.256731 3.290473 9 C 1.516441 2.488294 3.267021 4.357784 4.402586 10 C 2.533097 3.098470 3.908921 4.690396 4.507898 11 C 3.816665 4.401929 5.021437 5.799331 5.720901 12 C 4.321638 5.084401 5.537444 6.511666 6.659335 13 C 3.817893 4.740552 5.108498 6.280316 6.592058 14 C 2.530063 3.557247 4.013419 5.267048 5.566258 15 H 2.728287 3.776239 4.096607 5.447272 5.876488 16 H 4.683548 5.627101 5.872437 7.099964 7.525962 17 H 5.408132 6.139535 6.529652 7.463165 7.631646 18 H 4.683799 5.116796 5.740372 6.333191 6.130561 19 H 2.730322 2.966722 3.908819 4.406561 3.940064 20 H 1.092871 2.046149 3.341199 4.149426 3.730362 21 H 1.092803 2.083387 2.802931 4.004642 4.161791 6 7 8 9 10 6 N 0.000000 7 H 3.195737 0.000000 8 H 3.248430 2.800410 0.000000 9 C 3.411501 5.318718 3.357076 0.000000 10 C 3.580049 5.615012 4.205292 1.402031 0.000000 11 C 4.908161 6.622941 5.154071 2.426350 1.394384 12 C 5.857423 7.288562 5.398035 2.805242 2.420389 13 C 5.758989 7.067047 4.770992 2.427403 2.791828 14 C 4.673746 6.125987 3.718992 1.398679 2.415953 15 H 5.019793 6.267759 3.617910 2.155116 3.402042 16 H 6.728213 7.828583 5.377355 3.408763 3.878289 17 H 6.878657 8.183663 6.347649 3.891741 3.404678 18 H 5.398347 7.107302 5.976698 3.408805 2.151864 19 H 3.017640 5.344717 4.462980 2.157118 1.087234 20 H 2.457680 5.225032 3.846032 2.168994 2.830199 21 H 3.202205 4.964123 2.821172 2.161308 3.435795 11 12 13 14 15 11 C 0.000000 12 C 1.398790 0.000000 13 C 2.417413 1.395535 0.000000 14 C 2.790079 2.419481 1.397807 0.000000 15 H 3.877404 3.403612 2.156332 1.087326 0.000000 16 H 3.404293 2.157182 1.086472 2.154580 2.478629 17 H 2.158744 1.086500 2.156503 3.405040 4.301777 18 H 1.086537 2.158939 3.403064 3.876610 4.963935 19 H 2.154979 3.405809 3.879062 3.400825 4.299577 20 H 4.153964 4.824659 4.470954 3.274663 3.522151 21 H 4.586445 4.818767 4.014349 2.619240 2.358034 16 17 18 19 20 16 H 0.000000 17 H 2.487589 0.000000 18 H 4.303998 2.487918 0.000000 19 H 4.965521 4.302781 2.478452 0.000000 20 H 5.369753 5.890417 4.897293 2.749876 0.000000 21 H 4.686828 5.885168 5.545091 3.787001 1.769103 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.396732 0.746144 -1.144987 2 7 0 -1.566931 0.345065 -0.356137 3 6 0 -2.008175 0.837919 0.826435 4 6 0 -3.109309 0.065859 1.126486 5 7 0 -3.283642 -0.849240 0.132078 6 7 0 -2.344567 -0.679996 -0.767346 7 1 0 -3.772404 0.119018 1.977757 8 1 0 -1.525092 1.659916 1.331598 9 6 0 0.914889 0.298608 -0.529393 10 6 0 1.191672 -1.065809 -0.363717 11 6 0 2.402366 -1.477235 0.192388 12 6 0 3.352521 -0.528863 0.585336 13 6 0 3.084202 0.830737 0.420978 14 6 0 1.868103 1.241922 -0.132097 15 1 0 1.661168 2.302001 -0.257345 16 1 0 3.817171 1.573084 0.724455 17 1 0 4.296587 -0.850341 1.016467 18 1 0 2.607114 -2.537091 0.316260 19 1 0 0.454143 -1.804118 -0.668722 20 1 0 -0.548586 0.298323 -2.130260 21 1 0 -0.421352 1.832710 -1.258944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4737151 0.5312609 0.5029157 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42988 -14.39144 -14.35719 -10.24387 -10.23269 Alpha occ. eigenvalues -- -10.21349 -10.20706 -10.19672 -10.19571 -10.19525 Alpha occ. eigenvalues -- -10.19497 -10.19451 -1.09649 -0.91999 -0.85938 Alpha occ. eigenvalues -- -0.80549 -0.77926 -0.74938 -0.71214 -0.63170 Alpha occ. eigenvalues -- -0.61027 -0.60792 -0.58294 -0.53779 -0.51794 Alpha occ. eigenvalues -- -0.48391 -0.46949 -0.45751 -0.45445 -0.43566 Alpha occ. eigenvalues -- -0.42468 -0.41619 -0.40810 -0.36670 -0.35504 Alpha occ. eigenvalues -- -0.34682 -0.33335 -0.29402 -0.27932 -0.26409 Alpha occ. eigenvalues -- -0.25679 -0.25330 Alpha virt. eigenvalues -- -0.01680 -0.00881 -0.00076 0.04578 0.09483 Alpha virt. eigenvalues -- 0.11590 0.12293 0.13467 0.14510 0.15624 Alpha virt. eigenvalues -- 0.16218 0.16391 0.18310 0.19264 0.19814 Alpha virt. eigenvalues -- 0.22492 0.23440 0.24228 0.28501 0.30277 Alpha virt. eigenvalues -- 0.31462 0.32175 0.34362 0.39291 0.42585 Alpha virt. eigenvalues -- 0.45576 0.48422 0.50084 0.51480 0.53208 Alpha virt. eigenvalues -- 0.53577 0.53936 0.55616 0.56365 0.57903 Alpha virt. eigenvalues -- 0.59067 0.59683 0.60165 0.60527 0.61124 Alpha virt. eigenvalues -- 0.61331 0.62334 0.63742 0.64615 0.66038 Alpha virt. eigenvalues -- 0.68931 0.71046 0.72116 0.73882 0.74421 Alpha virt. eigenvalues -- 0.76646 0.79288 0.81492 0.82867 0.83052 Alpha virt. eigenvalues -- 0.83838 0.84840 0.85390 0.86158 0.88295 Alpha virt. eigenvalues -- 0.90436 0.91299 0.92770 0.94460 0.94931 Alpha virt. eigenvalues -- 0.96830 0.98056 1.00008 1.02623 1.05482 Alpha virt. eigenvalues -- 1.08887 1.10474 1.13548 1.16356 1.17384 Alpha virt. eigenvalues -- 1.22317 1.24487 1.27683 1.32136 1.35061 Alpha virt. eigenvalues -- 1.35632 1.39472 1.41172 1.43130 1.43866 Alpha virt. eigenvalues -- 1.46925 1.47583 1.48763 1.49634 1.50647 Alpha virt. eigenvalues -- 1.54461 1.55443 1.58390 1.62950 1.76490 Alpha virt. eigenvalues -- 1.78713 1.80775 1.82548 1.86739 1.88883 Alpha virt. eigenvalues -- 1.91085 1.92982 1.95745 1.96788 1.97018 Alpha virt. eigenvalues -- 2.01207 2.02701 2.04804 2.08047 2.12476 Alpha virt. eigenvalues -- 2.13994 2.14458 2.17998 2.20915 2.21757 Alpha virt. eigenvalues -- 2.23653 2.25784 2.28165 2.29395 2.30205 Alpha virt. eigenvalues -- 2.31494 2.32446 2.38303 2.39872 2.41290 Alpha virt. eigenvalues -- 2.53074 2.57669 2.57979 2.60845 2.62192 Alpha virt. eigenvalues -- 2.64802 2.68746 2.71109 2.72116 2.72480 Alpha virt. eigenvalues -- 2.73904 2.76748 2.79293 2.86882 2.99668 Alpha virt. eigenvalues -- 3.02581 3.05261 3.08097 3.40098 3.58038 Alpha virt. eigenvalues -- 3.90013 4.01268 4.08516 4.11049 4.12054 Alpha virt. eigenvalues -- 4.17074 4.30537 4.33433 4.37022 4.45019 Alpha virt. eigenvalues -- 4.69389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115612 0.246676 -0.039379 0.004774 0.006803 -0.041768 2 N 0.246676 6.722978 0.351275 -0.050567 -0.111559 0.225474 3 C -0.039379 0.351275 4.895224 0.553909 -0.045346 -0.089514 4 C 0.004774 -0.050567 0.553909 4.892545 0.393575 -0.103762 5 N 0.006803 -0.111559 -0.045346 0.393575 6.787892 0.323676 6 N -0.041768 0.225474 -0.089514 -0.103762 0.323676 6.782533 7 H -0.000124 0.003315 -0.039456 0.375018 -0.036935 0.005603 8 H 0.000840 -0.037819 0.365785 -0.029082 0.003953 0.004130 9 C 0.340377 -0.061890 0.003417 -0.000071 -0.000035 -0.002217 10 C -0.062885 -0.001350 0.000743 -0.000082 -0.000111 0.000296 11 C 0.005392 0.000038 -0.000062 -0.000004 0.000000 0.000056 12 C 0.000346 0.000010 0.000000 0.000000 0.000000 0.000001 13 C 0.006225 -0.000079 -0.000032 0.000001 -0.000000 0.000000 14 C -0.044411 -0.001133 0.000780 -0.000024 0.000006 -0.000042 15 H -0.009690 0.000102 0.000036 -0.000000 0.000000 -0.000001 16 H -0.000164 0.000001 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000007 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 H -0.000171 0.000002 0.000000 -0.000000 -0.000000 -0.000001 19 H -0.008391 -0.000201 0.000259 -0.000028 -0.000050 0.005972 20 H 0.361157 -0.041982 0.005637 -0.000236 0.000060 0.008247 21 H 0.366496 -0.032187 -0.001664 0.000235 -0.000271 0.002387 7 8 9 10 11 12 1 C -0.000124 0.000840 0.340377 -0.062885 0.005392 0.000346 2 N 0.003315 -0.037819 -0.061890 -0.001350 0.000038 0.000010 3 C -0.039456 0.365785 0.003417 0.000743 -0.000062 0.000000 4 C 0.375018 -0.029082 -0.000071 -0.000082 -0.000004 0.000000 5 N -0.036935 0.003953 -0.000035 -0.000111 0.000000 0.000000 6 N 0.005603 0.004130 -0.002217 0.000296 0.000056 0.000001 7 H 0.517191 0.000442 0.000002 -0.000001 -0.000000 -0.000000 8 H 0.000442 0.483269 0.000587 -0.000014 -0.000003 -0.000002 9 C 0.000002 0.000587 4.707121 0.531195 -0.020307 -0.035254 10 C -0.000001 -0.000014 0.531195 4.983156 0.527815 -0.037186 11 C -0.000000 -0.000003 -0.020307 0.527815 4.876623 0.541145 12 C -0.000000 -0.000002 -0.035254 -0.037186 0.541145 4.871540 13 C 0.000000 0.000005 -0.023635 -0.045215 -0.027984 0.548668 14 C 0.000000 0.000538 0.550807 -0.045155 -0.044560 -0.037526 15 H -0.000000 0.000090 -0.041869 0.005877 0.000292 0.004554 16 H -0.000000 -0.000000 0.003777 0.000715 0.004446 -0.041512 17 H 0.000000 -0.000000 0.000635 0.004600 -0.041678 0.362897 18 H 0.000000 0.000000 0.003641 -0.039004 0.361571 -0.041410 19 H -0.000002 -0.000018 -0.047085 0.356240 -0.039436 0.004659 20 H 0.000003 0.000027 -0.026636 -0.004563 0.000016 0.000028 21 H -0.000004 0.000512 -0.037886 0.004949 -0.000119 -0.000005 13 14 15 16 17 18 1 C 0.006225 -0.044411 -0.009690 -0.000164 0.000007 -0.000171 2 N -0.000079 -0.001133 0.000102 0.000001 0.000000 0.000002 3 C -0.000032 0.000780 0.000036 0.000000 -0.000000 0.000000 4 C 0.000001 -0.000024 -0.000000 -0.000000 0.000000 -0.000000 5 N -0.000000 0.000006 0.000000 0.000000 -0.000000 -0.000000 6 N 0.000000 -0.000042 -0.000001 -0.000000 0.000000 -0.000001 7 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 H 0.000005 0.000538 0.000090 -0.000000 -0.000000 0.000000 9 C -0.023635 0.550807 -0.041869 0.003777 0.000635 0.003641 10 C -0.045215 -0.045155 0.005877 0.000715 0.004600 -0.039004 11 C -0.027984 -0.044560 0.000292 0.004446 -0.041678 0.361571 12 C 0.548668 -0.037526 0.004554 -0.041512 0.362897 -0.041410 13 C 4.880413 0.522042 -0.042186 0.361287 -0.041733 0.004441 14 C 0.522042 4.965209 0.357518 -0.038591 0.004597 0.000757 15 H -0.042186 0.357518 0.572015 -0.005101 -0.000163 0.000015 16 H 0.361287 -0.038591 -0.005101 0.568565 -0.005223 -0.000169 17 H -0.041733 0.004597 -0.000163 -0.005223 0.570074 -0.005138 18 H 0.004441 0.000757 0.000015 -0.000169 -0.005138 0.568439 19 H 0.000270 0.005594 -0.000154 0.000015 -0.000161 -0.005153 20 H -0.000198 0.002162 0.000128 0.000003 -0.000000 -0.000003 21 H 0.000129 -0.004261 0.006678 -0.000007 -0.000000 0.000002 19 20 21 1 C -0.008391 0.361157 0.366496 2 N -0.000201 -0.041982 -0.032187 3 C 0.000259 0.005637 -0.001664 4 C -0.000028 -0.000236 0.000235 5 N -0.000050 0.000060 -0.000271 6 N 0.005972 0.008247 0.002387 7 H -0.000002 0.000003 -0.000004 8 H -0.000018 0.000027 0.000512 9 C -0.047085 -0.026636 -0.037886 10 C 0.356240 -0.004563 0.004949 11 C -0.039436 0.000016 -0.000119 12 C 0.004659 0.000028 -0.000005 13 C 0.000270 -0.000198 0.000129 14 C 0.005594 0.002162 -0.004261 15 H -0.000154 0.000128 0.006678 16 H 0.000015 0.000003 -0.000007 17 H -0.000161 -0.000000 -0.000000 18 H -0.005153 -0.000003 0.000002 19 H 0.573205 0.002480 0.000087 20 H 0.002480 0.516149 -0.026521 21 H 0.000087 -0.026521 0.521397 Mulliken charges: 1 1 C -0.247721 2 N -0.211102 3 C 0.038387 4 C -0.036201 5 N -0.321657 6 N -0.121068 7 H 0.174948 8 H 0.206761 9 C 0.155326 10 C -0.180022 11 C -0.143240 12 C -0.140955 13 C -0.142420 14 C -0.194308 15 H 0.151861 16 H 0.151958 17 H 0.151285 18 H 0.152180 19 H 0.151898 20 H 0.204040 21 H 0.200052 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156371 2 N -0.211102 3 C 0.245147 4 C 0.138746 5 N -0.321657 6 N -0.121068 9 C 0.155326 10 C -0.028124 11 C 0.008940 12 C 0.010330 13 C 0.009539 14 C -0.042447 Electronic spatial extent (au): = 2258.3306 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1457 Y= 4.0811 Z= 1.3866 Tot= 5.9804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1259 YY= -64.1165 ZZ= -67.3474 XY= -8.9965 XZ= -3.4019 YZ= -0.6837 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5960 YY= 5.4134 ZZ= 2.1826 XY= -8.9965 XZ= -3.4019 YZ= -0.6837 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.4663 YYY= 8.4361 ZZZ= 0.6091 XYY= 16.1184 XXY= 25.7044 XXZ= 34.1803 XZZ= -12.8432 YZZ= 6.0098 YYZ= 1.7386 XYZ= -0.4709 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2399.8020 YYYY= -395.7728 ZZZZ= -269.3386 XXXY= -85.0372 XXXZ= -12.0875 YYYX= -19.0630 YYYZ= -1.1428 ZZZX= -20.3979 ZZZY= 0.0778 XXYY= -469.6591 XXZZ= -420.1617 YYZZ= -117.9234 XXYZ= -4.2526 YYXZ= 3.3087 ZZXY= -8.4811 N-N= 6.349967529904D+02 E-N=-2.459182616851D+03 KE= 5.076954358820D+02 B after Tr= -0.330617 -0.370923 0.298459 Rot= 0.997645 -0.049338 0.039352 0.026847 Ang= -7.87 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 N,4,B4,3,A3,2,D2,0 N,2,B5,3,A4,4,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 C,1,B8,2,A7,3,D6,0 C,9,B9,1,A8,2,D7,0 C,10,B10,9,A9,1,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,9,B13,10,A12,11,D11,0 H,14,B14,9,A13,10,D12,0 H,13,B15,14,A14,9,D13,0 H,12,B16,13,A15,14,D14,0 H,11,B17,12,A16,13,D15,0 H,10,B18,9,A17,14,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.46714581 B2=1.3550191 B3=1.37789882 B4=1.36258756 B5=1.35076295 B6=1.08036237 B7=1.07899834 B8=1.51644099 B9=1.40203112 B10=1.39438353 B11=1.39878963 B12=1.39553516 B13=1.39867893 B14=1.08732553 B15=1.086472 B16=1.08649989 B17=1.08653684 B18=1.08723363 B19=1.0928707 B20=1.09280252 A1=129.01654595 A2=104.26896277 A3=108.64037727 A4=110.7467003 A5=129.38302214 A6=133.05451336 A7=113.01217326 A8=120.39286874 A9=120.37650035 A10=120.11739217 A11=119.79168938 A12=119.22442856 A13=119.67702823 A14=119.76620303 A15=120.13653714 A16=120.08719815 A17=119.58971288 A18=105.18249079 A19=108.05396402 D1=-177.90377928 D2=0.17379044 D3=-0.27205814 D4=-179.48135154 D5=-179.93898659 D6=72.80659723 D7=62.23128558 D8=179.47769475 D9=-0.2122337 D10=0.09820834 D11=0.08963143 D12=179.99149122 D13=179.91481812 D14=-179.9053433 D15=179.87321964 D16=179.88189418 D17=-165.42988248 D18=-50.1772741 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C9H9N3\BESSELMAN\21-Jan-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectiv ity\\C9H9N3 N-benzyl triazole in water\\0,1\C,0.1468120804,0.043446552 6,-0.1202674057\N,0.3536189454,0.3467630138,1.3002067628\C,0.189279409 8,-0.4588874211,2.377238169\C,0.4748182547,0.3516051328,3.4543521556\N ,0.7909192143,1.594056722,2.9927905837\N,0.7149369913,1.5905203904,1.6 837134959\H,0.4756417939,0.1156143099,4.5086246524\H,-0.1020947782,-1. 4942319748,2.2912140294\C,-1.3181973512,-0.0701575196,-0.4950136544\C, -2.1732968346,1.0322764786,-0.3566828113\C,-3.5179180355,0.9305909993, -0.7115903063\C,-4.022266364,-0.2737930357,-1.213291688\C,-3.175893277 7,-1.3742025056,-1.3556644019\C,-1.8292971711,-1.27232678,-0.994882420 2\H,-1.1726529188,-2.1319172264,-1.1053333105\H,-3.56070932,-2.3130787 567,-1.7440577677\H,-5.0695977061,-0.3515253411,-1.4917459034\H,-4.172 1355749,1.7909759551,-0.6006874633\H,-1.7827130397,1.9690824213,0.0330 810927\H,0.6351038832,0.858077476,-0.6609280678\H,0.6792074702,-0.8828 890146,-0.3497775847\\Version=ES64L-G16RevC.01\State=1-A\HF=-512.60100 08\RMSD=4.181e-09\RMSF=2.062e-06\Dipole=-0.8008788,-1.9975609,-0.95093 65\Quadrupole=0.5061053,-0.0761974,-0.429908,-6.8113046,-2.3511168,-4. 9609356\PG=C01 [X(C9H9N3)]\\@ The archive entry for this job was punched. WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 2 hours 53 minutes 24.1 seconds. Elapsed time: 0 days 0 hours 14 minutes 46.3 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 11:52:12 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" --------------------------------- C9H9N3 N-benzyl triazole in water --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1468120804,0.0434465526,-0.1202674057 N,0,0.3536189454,0.3467630138,1.3002067628 C,0,0.1892794098,-0.4588874211,2.377238169 C,0,0.4748182547,0.3516051328,3.4543521556 N,0,0.7909192143,1.594056722,2.9927905837 N,0,0.7149369913,1.5905203904,1.6837134959 H,0,0.4756417939,0.1156143099,4.5086246524 H,0,-0.1020947782,-1.4942319748,2.2912140294 C,0,-1.3181973512,-0.0701575196,-0.4950136544 C,0,-2.1732968346,1.0322764786,-0.3566828113 C,0,-3.5179180355,0.9305909993,-0.7115903063 C,0,-4.022266364,-0.2737930357,-1.213291688 C,0,-3.1758932777,-1.3742025056,-1.3556644019 C,0,-1.8292971711,-1.27232678,-0.9948824202 H,0,-1.1726529188,-2.1319172264,-1.1053333105 H,0,-3.56070932,-2.3130787567,-1.7440577677 H,0,-5.0695977061,-0.3515253411,-1.4917459034 H,0,-4.1721355749,1.7909759551,-0.6006874633 H,0,-1.7827130397,1.9690824213,0.0330810927 H,0,0.6351038832,0.858077476,-0.6609280678 H,0,0.6792074702,-0.8828890146,-0.3497775847 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5164 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0928 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.355 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3508 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3779 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.079 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3626 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0804 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3113 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.402 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3987 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3944 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0872 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.3988 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0865 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3955 calculate D2E/DX2 analytically ! ! R19 R(12,17) 1.0865 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.3978 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.0865 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.0122 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 105.1825 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 108.054 calculate D2E/DX2 analytically ! ! A4 A(9,1,20) 111.4218 calculate D2E/DX2 analytically ! ! A5 A(9,1,21) 110.8092 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 108.0764 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 129.0165 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.1956 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 110.7467 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 104.269 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.6764 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 133.0545 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.6404 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 129.383 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 121.9757 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.8001 calculate D2E/DX2 analytically ! ! A17 A(2,6,5) 107.5431 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 120.3929 calculate D2E/DX2 analytically ! ! A19 A(1,9,14) 120.3799 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 119.2244 calculate D2E/DX2 analytically ! ! A21 A(9,10,11) 120.3765 calculate D2E/DX2 analytically ! ! A22 A(9,10,19) 119.5897 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 120.0335 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 120.1174 calculate D2E/DX2 analytically ! ! A25 A(10,11,18) 119.795 calculate D2E/DX2 analytically ! ! A26 A(12,11,18) 120.0872 calculate D2E/DX2 analytically ! ! A27 A(11,12,13) 119.7917 calculate D2E/DX2 analytically ! ! A28 A(11,12,17) 120.0718 calculate D2E/DX2 analytically ! ! A29 A(13,12,17) 120.1365 calculate D2E/DX2 analytically ! ! A30 A(12,13,14) 120.0308 calculate D2E/DX2 analytically ! ! A31 A(12,13,16) 120.2028 calculate D2E/DX2 analytically ! ! A32 A(14,13,16) 119.7662 calculate D2E/DX2 analytically ! ! A33 A(9,14,13) 120.4586 calculate D2E/DX2 analytically ! ! A34 A(9,14,15) 119.677 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 119.8642 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 72.8066 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,6) -104.6309 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -165.4299 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,6) 17.1326 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) -50.1773 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,6) 132.3852 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 62.2313 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,14) -118.3878 calculate D2E/DX2 analytically ! ! D9 D(20,1,9,10) -55.9516 calculate D2E/DX2 analytically ! ! D10 D(20,1,9,14) 123.4294 calculate D2E/DX2 analytically ! ! D11 D(21,1,9,10) -176.3278 calculate D2E/DX2 analytically ! ! D12 D(21,1,9,14) 3.0532 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -177.9038 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 2.1941 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -0.2721 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,8) 179.8258 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,5) 178.1434 calculate D2E/DX2 analytically ! ! D18 D(3,2,6,5) 0.2722 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.1738 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) -179.4814 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,5) -179.939 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,7) 0.4059 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0155 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,6) 179.6703 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,2) -0.1526 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,11) 179.4777 calculate D2E/DX2 analytically ! ! D27 D(1,9,10,19) -0.73 calculate D2E/DX2 analytically ! ! D28 D(14,9,10,11) 0.0896 calculate D2E/DX2 analytically ! ! D29 D(14,9,10,19) 179.8819 calculate D2E/DX2 analytically ! ! D30 D(1,9,14,13) -179.2416 calculate D2E/DX2 analytically ! ! D31 D(1,9,14,15) 0.6033 calculate D2E/DX2 analytically ! ! D32 D(10,9,14,13) 0.1465 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,15) 179.9915 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) -0.2122 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,18) -179.9879 calculate D2E/DX2 analytically ! ! D36 D(19,10,11,12) 179.9964 calculate D2E/DX2 analytically ! ! D37 D(19,10,11,18) 0.2208 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,13) 0.0982 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,17) -179.8595 calculate D2E/DX2 analytically ! ! D40 D(18,11,12,13) 179.8732 calculate D2E/DX2 analytically ! ! D41 D(18,11,12,17) -0.0845 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,14) 0.1369 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,16) 179.9609 calculate D2E/DX2 analytically ! ! D44 D(17,12,13,14) -179.9053 calculate D2E/DX2 analytically ! ! D45 D(17,12,13,16) -0.0814 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,9) -0.2604 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,15) 179.8949 calculate D2E/DX2 analytically ! ! D48 D(16,13,14,9) 179.9148 calculate D2E/DX2 analytically ! ! D49 D(16,13,14,15) 0.0701 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146812 0.043447 -0.120267 2 7 0 0.353619 0.346763 1.300207 3 6 0 0.189279 -0.458887 2.377238 4 6 0 0.474818 0.351605 3.454352 5 7 0 0.790919 1.594057 2.992791 6 7 0 0.714937 1.590520 1.683713 7 1 0 0.475642 0.115614 4.508625 8 1 0 -0.102095 -1.494232 2.291214 9 6 0 -1.318197 -0.070158 -0.495014 10 6 0 -2.173297 1.032276 -0.356683 11 6 0 -3.517918 0.930591 -0.711590 12 6 0 -4.022266 -0.273793 -1.213292 13 6 0 -3.175893 -1.374203 -1.355664 14 6 0 -1.829297 -1.272327 -0.994882 15 1 0 -1.172653 -2.131917 -1.105333 16 1 0 -3.560709 -2.313079 -1.744058 17 1 0 -5.069598 -0.351525 -1.491746 18 1 0 -4.172136 1.790976 -0.600687 19 1 0 -1.782713 1.969082 0.033081 20 1 0 0.635104 0.858077 -0.660928 21 1 0 0.679207 -0.882889 -0.349778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467146 0.000000 3 C 2.547877 1.355019 0.000000 4 C 3.602840 2.157558 1.377899 0.000000 5 N 3.537004 2.147513 2.226085 1.362588 0.000000 6 N 2.443471 1.350763 2.226514 2.174334 1.311285 7 H 4.641118 3.219047 2.225952 1.080362 2.140781 8 H 2.870828 2.139868 1.078998 2.256731 3.290473 9 C 1.516441 2.488294 3.267021 4.357784 4.402586 10 C 2.533097 3.098470 3.908921 4.690396 4.507898 11 C 3.816665 4.401929 5.021437 5.799331 5.720901 12 C 4.321638 5.084401 5.537444 6.511666 6.659335 13 C 3.817893 4.740552 5.108498 6.280316 6.592058 14 C 2.530063 3.557247 4.013419 5.267048 5.566258 15 H 2.728287 3.776239 4.096607 5.447272 5.876488 16 H 4.683548 5.627101 5.872437 7.099964 7.525962 17 H 5.408132 6.139535 6.529652 7.463165 7.631646 18 H 4.683799 5.116796 5.740372 6.333191 6.130561 19 H 2.730322 2.966722 3.908819 4.406561 3.940064 20 H 1.092871 2.046149 3.341199 4.149426 3.730362 21 H 1.092803 2.083387 2.802931 4.004642 4.161791 6 7 8 9 10 6 N 0.000000 7 H 3.195737 0.000000 8 H 3.248430 2.800410 0.000000 9 C 3.411501 5.318718 3.357076 0.000000 10 C 3.580049 5.615012 4.205292 1.402031 0.000000 11 C 4.908161 6.622941 5.154071 2.426350 1.394384 12 C 5.857423 7.288562 5.398035 2.805242 2.420389 13 C 5.758989 7.067047 4.770992 2.427403 2.791828 14 C 4.673746 6.125987 3.718992 1.398679 2.415953 15 H 5.019793 6.267759 3.617910 2.155116 3.402042 16 H 6.728213 7.828583 5.377355 3.408763 3.878289 17 H 6.878657 8.183663 6.347649 3.891741 3.404678 18 H 5.398347 7.107302 5.976698 3.408805 2.151864 19 H 3.017640 5.344717 4.462980 2.157118 1.087234 20 H 2.457680 5.225032 3.846032 2.168994 2.830199 21 H 3.202205 4.964123 2.821172 2.161308 3.435795 11 12 13 14 15 11 C 0.000000 12 C 1.398790 0.000000 13 C 2.417413 1.395535 0.000000 14 C 2.790079 2.419481 1.397807 0.000000 15 H 3.877404 3.403612 2.156332 1.087326 0.000000 16 H 3.404293 2.157182 1.086472 2.154580 2.478629 17 H 2.158744 1.086500 2.156503 3.405040 4.301777 18 H 1.086537 2.158939 3.403064 3.876610 4.963935 19 H 2.154979 3.405809 3.879062 3.400825 4.299577 20 H 4.153964 4.824659 4.470954 3.274663 3.522151 21 H 4.586445 4.818767 4.014349 2.619240 2.358034 16 17 18 19 20 16 H 0.000000 17 H 2.487589 0.000000 18 H 4.303998 2.487918 0.000000 19 H 4.965521 4.302781 2.478452 0.000000 20 H 5.369753 5.890417 4.897293 2.749876 0.000000 21 H 4.686828 5.885168 5.545091 3.787001 1.769103 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] 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 -0.396732 0.746144 -1.144987 2 7 0 -1.566931 0.345065 -0.356137 3 6 0 -2.008175 0.837919 0.826435 4 6 0 -3.109309 0.065859 1.126486 5 7 0 -3.283642 -0.849240 0.132078 6 7 0 -2.344567 -0.679996 -0.767346 7 1 0 -3.772404 0.119018 1.977757 8 1 0 -1.525092 1.659916 1.331598 9 6 0 0.914889 0.298608 -0.529393 10 6 0 1.191672 -1.065809 -0.363717 11 6 0 2.402366 -1.477235 0.192388 12 6 0 3.352521 -0.528863 0.585336 13 6 0 3.084202 0.830737 0.420978 14 6 0 1.868103 1.241922 -0.132097 15 1 0 1.661168 2.302001 -0.257345 16 1 0 3.817171 1.573084 0.724455 17 1 0 4.296587 -0.850341 1.016467 18 1 0 2.607114 -2.537091 0.316260 19 1 0 0.454143 -1.804118 -0.668722 20 1 0 -0.548586 0.298323 -2.130260 21 1 0 -0.421352 1.832710 -1.258944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4737151 0.5312609 0.5029157 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 634.9967529904 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557210/Gau-25723.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1743 942. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1711 606. Error on total polarization charges = 0.00823 SCF Done: E(RB3LYP) = -512.601000755 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 198 NBasis= 198 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 198 NOA= 42 NOB= 42 NVA= 156 NVB= 156 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=206374261. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.93D-15 1.52D-09 XBig12= 1.27D+02 4.72D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.93D-15 1.52D-09 XBig12= 2.02D+01 8.71D-01. 63 vectors produced by pass 2 Test12= 9.93D-15 1.52D-09 XBig12= 1.54D-01 5.27D-02. 63 vectors produced by pass 3 Test12= 9.93D-15 1.52D-09 XBig12= 1.00D-03 5.04D-03. 63 vectors produced by pass 4 Test12= 9.93D-15 1.52D-09 XBig12= 1.68D-06 1.38D-04. 46 vectors produced by pass 5 Test12= 9.93D-15 1.52D-09 XBig12= 1.48D-09 4.34D-06. 4 vectors produced by pass 6 Test12= 9.93D-15 1.52D-09 XBig12= 1.02D-12 1.02D-07. 2 vectors produced by pass 7 Test12= 9.93D-15 1.52D-09 XBig12= 7.04D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 367 with 66 vectors. Isotropic polarizability for W= 0.000000 131.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42988 -14.39144 -14.35719 -10.24387 -10.23269 Alpha occ. eigenvalues -- -10.21349 -10.20706 -10.19672 -10.19571 -10.19525 Alpha occ. eigenvalues -- -10.19497 -10.19451 -1.09649 -0.91999 -0.85938 Alpha occ. eigenvalues -- -0.80549 -0.77926 -0.74938 -0.71214 -0.63170 Alpha occ. eigenvalues -- -0.61027 -0.60792 -0.58294 -0.53779 -0.51794 Alpha occ. eigenvalues -- -0.48391 -0.46949 -0.45751 -0.45445 -0.43566 Alpha occ. eigenvalues -- -0.42468 -0.41619 -0.40810 -0.36670 -0.35504 Alpha occ. eigenvalues -- -0.34682 -0.33335 -0.29402 -0.27932 -0.26409 Alpha occ. eigenvalues -- -0.25679 -0.25330 Alpha virt. eigenvalues -- -0.01680 -0.00881 -0.00076 0.04578 0.09483 Alpha virt. eigenvalues -- 0.11590 0.12293 0.13467 0.14510 0.15624 Alpha virt. eigenvalues -- 0.16218 0.16391 0.18310 0.19264 0.19814 Alpha virt. eigenvalues -- 0.22492 0.23440 0.24228 0.28501 0.30277 Alpha virt. eigenvalues -- 0.31462 0.32175 0.34362 0.39291 0.42585 Alpha virt. eigenvalues -- 0.45576 0.48422 0.50084 0.51480 0.53208 Alpha virt. eigenvalues -- 0.53577 0.53936 0.55616 0.56365 0.57903 Alpha virt. eigenvalues -- 0.59067 0.59683 0.60165 0.60527 0.61124 Alpha virt. eigenvalues -- 0.61331 0.62334 0.63742 0.64615 0.66038 Alpha virt. eigenvalues -- 0.68931 0.71046 0.72116 0.73882 0.74421 Alpha virt. eigenvalues -- 0.76646 0.79288 0.81492 0.82867 0.83052 Alpha virt. eigenvalues -- 0.83838 0.84840 0.85390 0.86158 0.88295 Alpha virt. eigenvalues -- 0.90436 0.91299 0.92770 0.94460 0.94931 Alpha virt. eigenvalues -- 0.96830 0.98056 1.00008 1.02623 1.05482 Alpha virt. eigenvalues -- 1.08887 1.10474 1.13548 1.16356 1.17384 Alpha virt. eigenvalues -- 1.22317 1.24487 1.27683 1.32136 1.35061 Alpha virt. eigenvalues -- 1.35632 1.39472 1.41172 1.43130 1.43866 Alpha virt. eigenvalues -- 1.46925 1.47583 1.48763 1.49634 1.50647 Alpha virt. eigenvalues -- 1.54461 1.55443 1.58390 1.62950 1.76490 Alpha virt. eigenvalues -- 1.78713 1.80775 1.82548 1.86739 1.88883 Alpha virt. eigenvalues -- 1.91085 1.92982 1.95745 1.96788 1.97018 Alpha virt. eigenvalues -- 2.01207 2.02701 2.04804 2.08047 2.12476 Alpha virt. eigenvalues -- 2.13994 2.14458 2.17998 2.20915 2.21757 Alpha virt. eigenvalues -- 2.23653 2.25784 2.28165 2.29395 2.30205 Alpha virt. eigenvalues -- 2.31494 2.32446 2.38303 2.39872 2.41290 Alpha virt. eigenvalues -- 2.53074 2.57669 2.57979 2.60845 2.62192 Alpha virt. eigenvalues -- 2.64802 2.68746 2.71109 2.72116 2.72480 Alpha virt. eigenvalues -- 2.73904 2.76748 2.79293 2.86882 2.99668 Alpha virt. eigenvalues -- 3.02581 3.05261 3.08097 3.40098 3.58038 Alpha virt. eigenvalues -- 3.90013 4.01268 4.08516 4.11049 4.12054 Alpha virt. eigenvalues -- 4.17074 4.30537 4.33433 4.37022 4.45019 Alpha virt. eigenvalues -- 4.69389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115612 0.246676 -0.039380 0.004774 0.006803 -0.041768 2 N 0.246676 6.722976 0.351275 -0.050567 -0.111559 0.225474 3 C -0.039380 0.351275 4.895223 0.553909 -0.045346 -0.089514 4 C 0.004774 -0.050567 0.553909 4.892546 0.393575 -0.103762 5 N 0.006803 -0.111559 -0.045346 0.393575 6.787892 0.323676 6 N -0.041768 0.225474 -0.089514 -0.103762 0.323676 6.782534 7 H -0.000124 0.003315 -0.039456 0.375018 -0.036935 0.005603 8 H 0.000840 -0.037819 0.365785 -0.029083 0.003953 0.004130 9 C 0.340377 -0.061890 0.003417 -0.000071 -0.000035 -0.002217 10 C -0.062885 -0.001350 0.000743 -0.000082 -0.000111 0.000296 11 C 0.005392 0.000038 -0.000062 -0.000004 0.000000 0.000056 12 C 0.000346 0.000010 0.000000 0.000000 0.000000 0.000001 13 C 0.006225 -0.000079 -0.000032 0.000001 -0.000000 0.000000 14 C -0.044411 -0.001133 0.000780 -0.000024 0.000006 -0.000042 15 H -0.009690 0.000102 0.000036 -0.000000 0.000000 -0.000001 16 H -0.000164 0.000001 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000007 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 H -0.000171 0.000002 0.000000 -0.000000 -0.000000 -0.000001 19 H -0.008391 -0.000201 0.000259 -0.000028 -0.000050 0.005972 20 H 0.361157 -0.041982 0.005637 -0.000236 0.000060 0.008247 21 H 0.366495 -0.032187 -0.001664 0.000235 -0.000271 0.002387 7 8 9 10 11 12 1 C -0.000124 0.000840 0.340377 -0.062885 0.005392 0.000346 2 N 0.003315 -0.037819 -0.061890 -0.001350 0.000038 0.000010 3 C -0.039456 0.365785 0.003417 0.000743 -0.000062 0.000000 4 C 0.375018 -0.029083 -0.000071 -0.000082 -0.000004 0.000000 5 N -0.036935 0.003953 -0.000035 -0.000111 0.000000 0.000000 6 N 0.005603 0.004130 -0.002217 0.000296 0.000056 0.000001 7 H 0.517191 0.000442 0.000002 -0.000001 -0.000000 -0.000000 8 H 0.000442 0.483270 0.000587 -0.000014 -0.000003 -0.000002 9 C 0.000002 0.000587 4.707121 0.531195 -0.020307 -0.035254 10 C -0.000001 -0.000014 0.531195 4.983156 0.527815 -0.037186 11 C -0.000000 -0.000003 -0.020307 0.527815 4.876623 0.541145 12 C -0.000000 -0.000002 -0.035254 -0.037186 0.541145 4.871540 13 C 0.000000 0.000005 -0.023635 -0.045215 -0.027984 0.548668 14 C 0.000000 0.000538 0.550807 -0.045155 -0.044560 -0.037526 15 H -0.000000 0.000090 -0.041869 0.005877 0.000292 0.004554 16 H -0.000000 -0.000000 0.003777 0.000715 0.004446 -0.041512 17 H 0.000000 -0.000000 0.000635 0.004600 -0.041678 0.362897 18 H 0.000000 0.000000 0.003641 -0.039004 0.361571 -0.041410 19 H -0.000002 -0.000018 -0.047085 0.356240 -0.039436 0.004659 20 H 0.000003 0.000027 -0.026636 -0.004563 0.000016 0.000028 21 H -0.000004 0.000512 -0.037886 0.004949 -0.000119 -0.000005 13 14 15 16 17 18 1 C 0.006225 -0.044411 -0.009690 -0.000164 0.000007 -0.000171 2 N -0.000079 -0.001133 0.000102 0.000001 0.000000 0.000002 3 C -0.000032 0.000780 0.000036 0.000000 -0.000000 0.000000 4 C 0.000001 -0.000024 -0.000000 -0.000000 0.000000 -0.000000 5 N -0.000000 0.000006 0.000000 0.000000 -0.000000 -0.000000 6 N 0.000000 -0.000042 -0.000001 -0.000000 0.000000 -0.000001 7 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 H 0.000005 0.000538 0.000090 -0.000000 -0.000000 0.000000 9 C -0.023635 0.550807 -0.041869 0.003777 0.000635 0.003641 10 C -0.045215 -0.045155 0.005877 0.000715 0.004600 -0.039004 11 C -0.027984 -0.044560 0.000292 0.004446 -0.041678 0.361571 12 C 0.548668 -0.037526 0.004554 -0.041512 0.362897 -0.041410 13 C 4.880413 0.522042 -0.042186 0.361287 -0.041733 0.004441 14 C 0.522042 4.965209 0.357518 -0.038591 0.004597 0.000757 15 H -0.042186 0.357518 0.572015 -0.005101 -0.000163 0.000015 16 H 0.361287 -0.038591 -0.005101 0.568565 -0.005223 -0.000169 17 H -0.041733 0.004597 -0.000163 -0.005223 0.570074 -0.005138 18 H 0.004441 0.000757 0.000015 -0.000169 -0.005138 0.568439 19 H 0.000270 0.005594 -0.000154 0.000015 -0.000161 -0.005153 20 H -0.000198 0.002162 0.000128 0.000003 -0.000000 -0.000003 21 H 0.000129 -0.004261 0.006678 -0.000007 -0.000000 0.000002 19 20 21 1 C -0.008391 0.361157 0.366495 2 N -0.000201 -0.041982 -0.032187 3 C 0.000259 0.005637 -0.001664 4 C -0.000028 -0.000236 0.000235 5 N -0.000050 0.000060 -0.000271 6 N 0.005972 0.008247 0.002387 7 H -0.000002 0.000003 -0.000004 8 H -0.000018 0.000027 0.000512 9 C -0.047085 -0.026636 -0.037886 10 C 0.356240 -0.004563 0.004949 11 C -0.039436 0.000016 -0.000119 12 C 0.004659 0.000028 -0.000005 13 C 0.000270 -0.000198 0.000129 14 C 0.005594 0.002162 -0.004261 15 H -0.000154 0.000128 0.006678 16 H 0.000015 0.000003 -0.000007 17 H -0.000161 -0.000000 -0.000000 18 H -0.005153 -0.000003 0.000002 19 H 0.573205 0.002480 0.000087 20 H 0.002480 0.516149 -0.026521 21 H 0.000087 -0.026521 0.521397 Mulliken charges: 1 1 C -0.247722 2 N -0.211101 3 C 0.038387 4 C -0.036202 5 N -0.321657 6 N -0.121069 7 H 0.174948 8 H 0.206760 9 C 0.155326 10 C -0.180022 11 C -0.143240 12 C -0.140955 13 C -0.142419 14 C -0.194308 15 H 0.151861 16 H 0.151958 17 H 0.151285 18 H 0.152180 19 H 0.151898 20 H 0.204040 21 H 0.200052 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156370 2 N -0.211101 3 C 0.245148 4 C 0.138746 5 N -0.321657 6 N -0.121069 9 C 0.155326 10 C -0.028124 11 C 0.008939 12 C 0.010330 13 C 0.009539 14 C -0.042447 APT charges: 1 1 C 0.583427 2 N -0.311286 3 C 0.056930 4 C -0.011504 5 N -0.337375 6 N -0.109791 7 H 0.081649 8 H 0.131895 9 C -0.025101 10 C -0.058981 11 C -0.015096 12 C -0.018564 13 C -0.014029 14 C -0.046424 15 H 0.025820 16 H 0.019931 17 H 0.022117 18 H 0.019915 19 H 0.045227 20 H -0.012354 21 H -0.026408 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.544665 2 N -0.311286 3 C 0.188825 4 C 0.070145 5 N -0.337375 6 N -0.109791 9 C -0.025101 10 C -0.013754 11 C 0.004819 12 C 0.003553 13 C 0.005902 14 C -0.020604 Electronic spatial extent (au): = 2258.3306 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1457 Y= 4.0811 Z= 1.3866 Tot= 5.9804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1259 YY= -64.1165 ZZ= -67.3474 XY= -8.9965 XZ= -3.4019 YZ= -0.6837 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5960 YY= 5.4134 ZZ= 2.1826 XY= -8.9965 XZ= -3.4019 YZ= -0.6837 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.4663 YYY= 8.4361 ZZZ= 0.6091 XYY= 16.1184 XXY= 25.7044 XXZ= 34.1803 XZZ= -12.8432 YZZ= 6.0098 YYZ= 1.7386 XYZ= -0.4709 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2399.8023 YYYY= -395.7728 ZZZZ= -269.3386 XXXY= -85.0372 XXXZ= -12.0875 YYYX= -19.0630 YYYZ= -1.1428 ZZZX= -20.3979 ZZZY= 0.0778 XXYY= -469.6591 XXZZ= -420.1618 YYZZ= -117.9234 XXYZ= -4.2526 YYXZ= 3.3087 ZZXY= -8.4811 N-N= 6.349967529904D+02 E-N=-2.459182612869D+03 KE= 5.076954351731D+02 Exact polarizability: 161.622 12.526 141.151 13.054 6.529 92.821 Approx polarizability: 186.016 20.417 183.941 18.139 12.085 121.257 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -7.5586 -0.0001 0.0005 0.0007 1.9788 4.9619 Low frequencies --- 21.4935 34.7264 67.9374 Diagonal vibrational polarizability: 212.8182180 175.7381790 164.5907743 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 -- 21.4051 34.6089 67.9285 Red. masses -- 3.9448 5.1562 5.2730 Frc consts -- 0.0011 0.0036 0.0143 IR Inten -- 2.3844 17.4537 0.0407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.08 -0.00 0.14 0.06 -0.01 0.08 -0.14 2 7 -0.00 0.01 0.03 -0.02 0.08 0.01 0.02 0.07 -0.09 3 6 -0.02 -0.11 0.08 -0.22 0.19 -0.12 0.16 -0.03 -0.00 4 6 -0.03 -0.13 -0.02 -0.08 0.02 -0.07 0.26 -0.12 0.11 5 7 -0.02 -0.03 -0.12 0.18 -0.19 0.07 0.18 -0.08 0.09 6 7 -0.01 0.06 -0.09 0.23 -0.15 0.12 0.04 0.03 -0.04 7 1 -0.04 -0.22 -0.02 -0.17 0.04 -0.14 0.37 -0.21 0.21 8 1 -0.02 -0.16 0.17 -0.43 0.38 -0.22 0.18 -0.03 -0.02 9 6 0.00 0.05 0.06 -0.01 0.06 0.03 -0.03 0.05 -0.12 10 6 -0.10 0.05 0.20 -0.08 0.04 -0.00 -0.12 0.04 -0.05 11 6 -0.09 0.01 0.16 -0.08 -0.03 -0.05 -0.20 -0.00 0.08 12 6 0.02 -0.02 -0.04 -0.02 -0.09 -0.06 -0.19 -0.04 0.15 13 6 0.13 -0.02 -0.19 0.04 -0.07 -0.02 -0.10 -0.03 0.07 14 6 0.12 0.02 -0.14 0.05 0.00 0.02 -0.02 0.02 -0.07 15 1 0.19 0.02 -0.25 0.10 0.01 0.05 0.04 0.03 -0.12 16 1 0.22 -0.04 -0.35 0.09 -0.12 -0.03 -0.09 -0.06 0.11 17 1 0.03 -0.05 -0.08 -0.02 -0.15 -0.09 -0.26 -0.07 0.27 18 1 -0.17 0.01 0.27 -0.13 -0.05 -0.08 -0.27 -0.01 0.15 19 1 -0.19 0.07 0.36 -0.13 0.09 0.00 -0.14 0.07 -0.09 20 1 0.02 0.18 0.04 0.01 0.24 0.01 -0.04 0.08 -0.14 21 1 -0.00 0.10 0.18 0.01 0.15 0.17 -0.01 0.08 -0.13 4 5 6 A A A Frequencies -- 197.2951 259.3189 313.0668 Red. masses -- 4.7797 4.7748 6.1964 Frc consts -- 0.1096 0.1892 0.3578 IR Inten -- 2.2593 3.1201 2.5229 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 -0.01 0.04 0.05 0.04 -0.02 0.03 2 7 -0.11 0.13 -0.18 -0.10 0.23 0.02 0.21 -0.02 0.16 3 6 0.02 0.06 -0.11 -0.15 0.09 0.07 0.12 -0.02 0.12 4 6 0.14 -0.05 0.04 -0.02 -0.11 0.05 -0.00 0.06 -0.11 5 7 0.08 -0.04 0.04 0.07 -0.05 -0.03 0.11 0.08 -0.14 6 7 -0.07 0.06 -0.09 0.02 0.17 -0.03 0.27 0.04 0.03 7 1 0.27 -0.13 0.14 -0.00 -0.28 0.07 -0.16 0.10 -0.23 8 1 0.04 0.08 -0.15 -0.26 0.12 0.14 0.10 -0.06 0.20 9 6 -0.09 -0.05 0.20 -0.01 -0.18 -0.07 -0.08 -0.13 -0.01 10 6 -0.06 -0.04 0.21 0.12 -0.17 -0.06 -0.13 -0.12 0.08 11 6 0.05 -0.01 -0.00 0.14 -0.03 0.05 -0.06 -0.02 0.01 12 6 0.11 0.01 -0.19 0.03 0.06 0.11 -0.09 0.08 -0.16 13 6 -0.01 0.00 -0.01 -0.04 0.03 -0.04 -0.19 0.07 -0.04 14 6 -0.11 -0.03 0.19 -0.04 -0.13 -0.13 -0.23 -0.04 0.02 15 1 -0.16 -0.03 0.25 -0.11 -0.15 -0.21 -0.38 -0.07 0.03 16 1 0.00 0.02 -0.08 -0.12 0.11 -0.06 -0.23 0.11 -0.04 17 1 0.22 0.02 -0.43 -0.00 0.15 0.24 -0.01 0.15 -0.28 18 1 0.11 -0.01 -0.08 0.22 -0.00 0.11 0.04 0.01 0.06 19 1 -0.07 -0.06 0.28 0.22 -0.26 -0.07 -0.14 -0.14 0.17 20 1 0.16 -0.15 -0.02 -0.16 0.15 0.02 -0.10 0.02 0.03 21 1 0.11 -0.05 -0.19 0.22 0.05 0.13 0.10 -0.01 0.07 7 8 9 A A A Frequencies -- 364.4527 416.7389 476.6363 Red. masses -- 1.9173 2.9557 3.5325 Frc consts -- 0.1500 0.3024 0.4728 IR Inten -- 4.4528 0.2494 4.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.09 0.01 -0.01 0.00 0.05 -0.07 0.13 2 7 -0.00 -0.08 -0.06 0.00 0.00 0.00 -0.00 -0.01 -0.02 3 6 0.06 -0.02 -0.08 0.00 0.00 0.00 0.04 0.01 -0.03 4 6 0.05 0.05 -0.00 0.00 -0.00 -0.00 0.04 0.02 -0.02 5 7 -0.03 0.02 0.04 0.00 0.00 -0.00 0.03 0.01 -0.01 6 7 -0.05 -0.07 -0.02 0.00 0.00 0.00 0.02 -0.00 -0.02 7 1 0.08 0.12 0.02 -0.00 -0.00 -0.00 0.05 0.02 -0.02 8 1 0.13 -0.01 -0.15 -0.00 0.00 0.00 0.08 0.00 -0.05 9 6 -0.02 -0.06 -0.00 0.00 -0.00 -0.00 -0.08 -0.00 0.30 10 6 0.01 -0.06 -0.00 0.08 -0.01 -0.19 -0.01 -0.02 -0.05 11 6 0.03 0.00 0.02 -0.09 0.00 0.19 0.01 -0.03 -0.14 12 6 0.01 0.03 0.01 -0.00 0.00 -0.01 -0.17 0.03 0.15 13 6 -0.02 0.02 -0.01 0.08 -0.00 -0.19 0.02 0.04 -0.14 14 6 -0.03 -0.05 -0.01 -0.09 0.01 0.19 -0.00 0.04 -0.05 15 1 -0.08 -0.05 -0.00 -0.19 0.02 0.42 0.04 0.02 -0.29 16 1 -0.05 0.05 -0.02 0.18 -0.01 -0.41 0.15 -0.01 -0.36 17 1 0.01 0.05 0.03 0.01 0.00 -0.03 -0.23 0.04 0.29 18 1 0.06 0.01 0.05 -0.18 0.01 0.41 0.15 -0.02 -0.37 19 1 0.03 -0.09 0.03 0.18 -0.01 -0.41 0.05 0.02 -0.31 20 1 0.04 0.63 -0.13 0.01 -0.03 0.01 0.23 -0.19 0.16 21 1 0.03 0.20 0.61 0.00 -0.01 -0.02 0.05 -0.08 -0.01 10 11 12 A A A Frequencies -- 585.3909 632.1892 653.2978 Red. masses -- 4.9811 6.1073 4.2047 Frc consts -- 1.0057 1.4381 1.0573 IR Inten -- 10.7680 0.6683 4.8429 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 0.14 0.04 0.00 -0.06 0.11 0.06 -0.06 2 7 0.03 -0.03 0.01 -0.03 0.05 -0.04 -0.13 0.19 -0.15 3 6 -0.11 0.06 -0.07 0.03 -0.06 0.04 0.11 -0.19 0.13 4 6 0.02 -0.07 0.07 -0.05 0.03 -0.02 -0.17 0.12 -0.08 5 7 -0.04 -0.01 0.03 -0.01 -0.02 0.02 0.02 -0.09 0.09 6 7 -0.09 0.04 -0.03 0.01 -0.03 0.03 0.01 -0.07 0.07 7 1 0.11 -0.13 0.14 -0.09 0.07 -0.04 -0.27 0.26 -0.16 8 1 -0.18 0.13 -0.11 0.07 -0.13 0.11 0.30 -0.44 0.37 9 6 0.25 -0.06 -0.02 -0.03 -0.13 -0.00 0.07 0.00 0.03 10 6 -0.04 -0.11 -0.06 -0.26 -0.13 -0.10 0.05 -0.03 0.01 11 6 -0.12 -0.09 0.02 -0.14 0.28 -0.08 0.01 -0.10 0.03 12 6 -0.17 0.07 -0.19 0.02 0.13 0.02 -0.06 -0.00 -0.05 13 6 -0.01 0.15 0.07 0.28 0.15 0.11 -0.05 0.02 -0.00 14 6 0.07 0.14 -0.03 0.14 -0.25 0.08 0.00 0.09 -0.02 15 1 -0.15 0.10 0.02 0.01 -0.29 -0.01 -0.02 0.08 -0.05 16 1 0.03 0.01 0.31 0.21 0.26 0.02 0.01 -0.05 0.04 17 1 -0.18 0.04 -0.19 -0.08 -0.25 -0.03 -0.03 0.08 -0.06 18 1 -0.04 -0.04 0.27 0.03 0.32 -0.06 0.05 -0.09 0.06 19 1 -0.23 0.06 0.01 -0.15 -0.24 -0.09 -0.00 0.04 -0.04 20 1 0.25 -0.01 0.09 0.04 -0.07 -0.02 0.15 0.06 -0.07 21 1 0.27 -0.10 0.21 0.09 -0.01 -0.13 0.23 0.06 -0.08 13 14 15 A A A Frequencies -- 706.8957 711.5208 730.5053 Red. masses -- 4.2143 4.4925 1.7003 Frc consts -- 1.2408 1.3400 0.5346 IR Inten -- 1.4180 11.5075 90.0811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.08 0.17 0.03 0.03 -0.03 -0.07 -0.06 0.11 2 7 -0.04 -0.03 0.02 -0.07 0.09 -0.07 -0.09 0.05 -0.04 3 6 0.06 0.01 -0.01 -0.02 -0.00 -0.00 0.04 0.01 0.00 4 6 -0.00 0.09 -0.09 0.09 -0.12 0.10 0.05 0.00 -0.01 5 7 0.13 -0.08 0.04 -0.18 0.19 -0.14 -0.01 0.05 -0.05 6 7 -0.04 0.08 -0.10 0.16 -0.18 0.15 0.06 -0.06 0.02 7 1 -0.03 0.11 -0.12 0.14 -0.16 0.14 0.06 -0.02 -0.01 8 1 0.21 -0.06 -0.02 -0.09 0.06 -0.03 0.13 -0.04 -0.01 9 6 -0.09 0.01 0.12 -0.05 0.00 0.09 -0.00 0.00 0.00 10 6 0.05 0.03 -0.15 0.03 -0.00 -0.07 0.01 0.01 -0.03 11 6 -0.08 0.05 0.16 -0.05 0.00 0.12 0.01 0.01 -0.05 12 6 0.10 -0.01 -0.13 0.03 -0.00 -0.07 0.02 -0.00 -0.04 13 6 -0.07 -0.01 0.17 -0.06 -0.00 0.11 0.03 -0.00 -0.04 14 6 0.06 -0.03 -0.15 0.03 -0.01 -0.07 0.02 -0.00 -0.03 15 1 0.17 -0.03 -0.35 0.18 -0.02 -0.40 -0.14 0.01 0.34 16 1 -0.10 0.02 0.16 0.04 -0.00 -0.12 -0.17 0.01 0.41 17 1 0.19 -0.05 -0.36 0.20 -0.01 -0.43 -0.20 -0.01 0.44 18 1 -0.12 0.04 0.14 0.05 -0.00 -0.11 -0.20 0.02 0.39 19 1 0.16 -0.00 -0.35 0.18 -0.02 -0.39 -0.15 0.02 0.31 20 1 -0.04 -0.16 0.20 0.08 0.02 -0.03 -0.03 -0.10 0.12 21 1 -0.15 -0.09 0.08 0.06 0.03 -0.04 -0.06 -0.07 0.02 16 17 18 A A A Frequencies -- 791.3042 796.6656 831.5832 Red. masses -- 1.3564 2.3340 3.7246 Frc consts -- 0.5004 0.8728 1.5175 IR Inten -- 38.9965 18.3117 2.0079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.03 0.16 0.06 -0.07 0.17 -0.15 0.18 2 7 -0.03 -0.00 0.01 0.10 -0.03 0.01 -0.05 0.06 -0.05 3 6 -0.05 0.08 -0.05 -0.09 0.03 -0.05 0.01 -0.02 0.01 4 6 -0.01 0.04 -0.03 -0.07 0.01 0.01 0.02 -0.01 0.01 5 7 0.01 0.00 -0.01 -0.03 -0.01 0.04 -0.00 -0.00 0.00 6 7 0.03 -0.02 0.01 -0.02 0.01 0.02 -0.01 -0.02 -0.00 7 1 0.30 -0.32 0.23 0.20 -0.26 0.24 -0.11 0.14 -0.10 8 1 0.50 -0.49 0.35 0.19 -0.35 0.31 -0.01 0.01 -0.02 9 6 0.03 -0.00 -0.06 -0.07 0.01 0.11 0.07 -0.01 -0.15 10 6 -0.01 -0.01 0.02 0.01 0.05 -0.05 -0.02 0.16 0.02 11 6 0.00 -0.02 0.00 -0.01 0.07 -0.01 -0.05 0.19 -0.03 12 6 -0.03 0.00 0.03 0.08 -0.01 -0.04 0.05 -0.04 0.11 13 6 0.02 0.02 0.01 -0.07 -0.06 -0.04 -0.12 -0.12 -0.04 14 6 0.00 0.02 0.03 -0.03 -0.06 -0.06 -0.08 -0.07 -0.00 15 1 0.02 0.02 -0.02 -0.03 -0.06 0.01 -0.06 -0.06 0.08 16 1 0.11 -0.01 -0.14 -0.27 0.03 0.22 -0.12 0.00 -0.35 17 1 0.05 -0.01 -0.16 -0.07 0.02 0.32 0.22 -0.07 -0.28 18 1 0.09 -0.02 -0.14 -0.21 0.07 0.23 -0.16 0.13 -0.36 19 1 -0.00 -0.00 -0.01 0.02 0.02 0.02 -0.03 0.15 0.09 20 1 -0.10 0.02 0.02 0.27 -0.02 -0.05 0.17 -0.02 0.13 21 1 -0.07 -0.03 0.07 0.17 0.05 -0.11 0.30 -0.14 0.25 19 20 21 A A A Frequencies -- 863.5017 864.9920 929.3015 Red. masses -- 1.3256 1.2504 1.4620 Frc consts -- 0.5824 0.5512 0.7439 IR Inten -- 1.6597 0.0961 4.9326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.11 -0.03 2 7 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.02 3 6 -0.06 0.06 -0.05 -0.01 0.01 -0.01 -0.01 0.00 0.02 4 6 0.08 -0.09 0.07 0.01 -0.01 0.01 -0.01 0.00 0.01 5 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.00 6 7 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.02 0.03 0.01 7 1 -0.49 0.53 -0.41 -0.08 0.09 -0.07 -0.03 -0.04 -0.00 8 1 0.30 -0.32 0.24 0.05 -0.06 0.04 0.01 0.01 -0.00 9 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 -0.02 -0.02 10 6 0.01 -0.01 -0.01 -0.03 0.00 0.07 -0.02 0.04 0.07 11 6 0.01 -0.01 -0.01 -0.03 0.00 0.07 -0.01 0.02 -0.01 12 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.03 -0.02 -0.08 13 6 -0.00 0.00 0.01 0.03 -0.00 -0.06 0.02 0.00 -0.01 14 6 -0.00 0.00 0.01 0.03 -0.00 -0.07 -0.03 0.02 0.08 15 1 0.04 -0.00 -0.09 -0.21 0.01 0.46 0.21 0.01 -0.45 16 1 0.03 -0.00 -0.06 -0.19 0.01 0.42 -0.02 -0.02 0.12 17 1 -0.01 0.00 0.03 0.01 0.00 -0.01 -0.22 -0.04 0.46 18 1 -0.03 -0.00 0.10 0.20 -0.02 -0.44 -0.06 0.01 -0.00 19 1 -0.03 -0.00 0.07 0.20 -0.02 -0.45 0.20 0.02 -0.42 20 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.09 0.24 -0.17 21 1 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.07 -0.07 0.33 22 23 24 A A A Frequencies -- 955.8446 971.3922 978.6985 Red. masses -- 2.8965 2.6553 1.3558 Frc consts -- 1.5592 1.4762 0.7651 IR Inten -- 2.1748 7.4648 0.0438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.10 -0.00 0.12 0.11 -0.00 -0.00 -0.00 2 7 -0.03 -0.08 -0.08 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 3 6 -0.09 -0.09 -0.00 -0.07 -0.11 -0.06 -0.00 -0.00 0.00 4 6 -0.11 0.02 0.15 -0.09 0.03 0.15 -0.00 -0.00 0.00 5 7 0.13 0.12 0.02 0.12 0.13 0.02 0.00 0.00 0.00 6 7 0.10 0.08 -0.02 0.02 -0.05 -0.08 0.00 0.00 -0.00 7 1 -0.25 -0.17 0.06 -0.19 -0.10 0.08 -0.00 -0.00 0.00 8 1 0.08 -0.08 -0.20 0.14 -0.09 -0.30 0.00 0.00 -0.00 9 6 -0.05 -0.01 0.07 0.05 0.02 -0.08 -0.00 0.00 0.00 10 6 0.04 0.03 -0.05 -0.04 -0.04 0.03 0.04 -0.00 -0.08 11 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.00 0.08 12 6 -0.03 -0.01 0.05 0.03 0.02 -0.03 -0.01 0.00 0.01 13 6 0.02 0.01 0.02 -0.03 -0.01 -0.01 0.04 -0.00 -0.09 14 6 0.04 0.03 -0.06 -0.03 -0.03 0.05 -0.03 -0.00 0.07 15 1 -0.14 0.04 0.33 0.10 -0.04 -0.23 0.18 -0.02 -0.40 16 1 0.07 -0.02 0.01 -0.05 0.03 -0.06 -0.22 0.02 0.48 17 1 0.12 -0.08 -0.32 -0.08 0.09 0.25 0.04 -0.00 -0.08 18 1 -0.08 0.00 0.05 0.10 -0.01 -0.04 0.19 -0.02 -0.44 19 1 -0.10 0.04 0.27 0.07 -0.06 -0.19 -0.21 0.02 0.46 20 1 0.01 0.31 -0.30 0.09 -0.38 0.32 0.00 0.00 -0.00 21 1 0.03 -0.07 0.38 -0.15 0.06 -0.45 -0.00 -0.00 0.01 25 26 27 A A A Frequencies -- 1007.7086 1017.1118 1048.0579 Red. masses -- 1.2668 6.2631 4.3812 Frc consts -- 0.7579 3.8175 2.8354 IR Inten -- 0.1093 2.1430 33.3296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.05 -0.00 0.07 2 7 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.04 0.03 -0.04 3 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.21 -0.25 4 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.04 -0.06 -0.04 5 7 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.12 -0.07 0.06 6 7 0.00 0.01 0.01 0.01 0.03 0.02 0.15 0.27 0.18 7 1 0.00 0.00 0.00 0.02 0.03 0.01 0.39 0.56 0.26 8 1 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.03 -0.22 -0.26 9 6 -0.00 -0.00 0.00 0.03 -0.01 0.01 0.01 0.00 -0.02 10 6 0.02 -0.00 -0.04 -0.26 -0.28 -0.11 0.01 0.01 0.01 11 6 -0.03 0.00 0.08 -0.01 0.07 -0.01 0.01 -0.01 0.00 12 6 0.04 -0.00 -0.08 0.33 -0.11 0.16 -0.02 0.01 -0.01 13 6 -0.03 0.00 0.07 -0.03 -0.05 -0.02 0.00 0.00 0.00 14 6 0.01 0.01 -0.03 -0.07 0.39 -0.04 0.00 -0.02 0.01 15 1 -0.10 0.01 0.22 -0.02 0.42 -0.05 0.04 -0.02 -0.03 16 1 0.20 -0.01 -0.43 -0.02 -0.06 0.04 -0.00 0.00 0.01 17 1 -0.23 0.01 0.52 0.36 -0.12 0.13 -0.02 0.02 -0.01 18 1 0.21 -0.02 -0.48 0.01 0.06 0.02 0.01 -0.00 0.01 19 1 -0.13 0.01 0.28 -0.24 -0.32 -0.10 0.03 -0.00 -0.03 20 1 0.00 0.02 -0.02 0.00 0.03 -0.02 -0.09 -0.11 0.12 21 1 0.01 -0.00 0.02 -0.05 -0.01 0.04 -0.16 -0.02 -0.00 28 29 30 A A A Frequencies -- 1055.7205 1090.7551 1112.8677 Red. masses -- 2.2621 1.5225 1.5509 Frc consts -- 1.4855 1.0673 1.1317 IR Inten -- 6.0081 61.9070 7.6163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.04 0.02 -0.02 -0.01 -0.04 -0.01 2 7 -0.01 -0.01 0.00 -0.07 -0.04 0.02 -0.01 -0.02 -0.02 3 6 0.01 0.01 0.01 0.07 0.08 0.03 -0.02 -0.01 0.02 4 6 -0.00 -0.00 -0.00 -0.04 -0.04 0.00 0.02 0.02 -0.01 5 7 -0.00 -0.00 -0.00 -0.06 -0.06 -0.01 0.02 0.01 -0.00 6 7 0.00 0.01 0.00 0.04 0.06 0.04 0.01 0.01 -0.00 7 1 -0.02 -0.02 -0.01 -0.25 -0.32 -0.13 0.08 0.09 0.03 8 1 0.04 0.01 -0.03 0.61 0.14 -0.56 -0.19 -0.02 0.21 9 6 0.03 -0.01 0.02 0.02 0.01 0.00 0.03 0.04 0.01 10 6 0.03 -0.08 0.01 -0.02 -0.00 -0.01 -0.10 -0.01 -0.04 11 6 0.03 0.19 0.01 0.00 -0.02 0.00 0.03 -0.06 0.01 12 6 -0.13 0.04 -0.06 0.01 0.02 0.00 0.02 0.08 0.01 13 6 -0.08 -0.17 -0.03 -0.02 -0.00 -0.01 -0.07 -0.04 -0.03 14 6 0.07 0.05 0.03 0.01 -0.03 0.01 0.08 -0.07 0.04 15 1 0.36 0.12 0.16 0.05 -0.02 0.03 0.41 0.01 0.18 16 1 0.15 -0.47 0.08 -0.08 0.07 -0.04 -0.22 0.13 -0.10 17 1 -0.15 0.04 -0.07 0.04 0.12 0.02 0.15 0.50 0.05 18 1 0.39 0.29 0.15 0.02 -0.02 0.01 0.23 -0.02 0.11 19 1 0.23 -0.33 0.13 -0.08 0.07 -0.04 -0.33 0.27 -0.16 20 1 -0.03 0.01 -0.02 0.11 -0.02 -0.01 0.08 0.05 -0.07 21 1 -0.05 0.01 -0.01 -0.06 0.02 -0.03 -0.11 -0.03 0.10 31 32 33 A A A Frequencies -- 1146.1747 1175.1937 1188.9808 Red. masses -- 2.4480 1.6965 1.0995 Frc consts -- 1.8948 1.3805 0.9157 IR Inten -- 12.8345 10.5550 0.1573 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.01 0.03 0.01 0.00 -0.01 0.00 2 7 -0.08 -0.07 0.00 -0.08 -0.11 -0.07 0.00 0.01 0.00 3 6 -0.05 0.04 0.12 -0.02 0.03 0.06 0.00 -0.00 -0.00 4 6 0.01 0.12 0.14 0.06 -0.00 -0.07 -0.00 -0.00 0.00 5 7 -0.05 -0.13 -0.11 0.01 0.03 0.03 -0.00 -0.00 -0.00 6 7 0.09 0.00 -0.11 0.03 0.07 0.06 -0.00 -0.00 -0.00 7 1 0.39 0.68 0.42 -0.06 -0.17 -0.16 0.00 0.00 0.00 8 1 0.10 0.06 -0.04 -0.26 0.01 0.32 0.01 -0.00 -0.01 9 6 0.01 0.00 -0.00 0.04 0.03 -0.02 -0.01 -0.00 -0.00 10 6 0.01 -0.01 0.01 0.02 -0.03 0.02 -0.00 -0.01 -0.00 11 6 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.04 -0.01 -0.02 12 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.06 0.01 13 6 0.00 0.00 0.00 0.01 -0.00 0.01 0.03 -0.03 0.01 14 6 -0.01 -0.00 -0.01 -0.03 -0.02 -0.01 -0.00 -0.01 -0.00 15 1 -0.08 -0.02 -0.04 -0.19 -0.06 -0.11 -0.12 -0.03 -0.05 16 1 0.01 0.00 0.00 0.01 -0.00 -0.00 0.31 -0.37 0.15 17 1 -0.01 -0.05 -0.00 -0.02 -0.07 -0.00 0.19 0.65 0.06 18 1 -0.04 -0.00 -0.02 -0.07 -0.01 -0.04 -0.42 -0.11 -0.18 19 1 0.06 -0.06 0.03 0.13 -0.15 0.04 0.10 -0.13 0.05 20 1 0.19 -0.02 -0.03 0.59 -0.08 -0.03 -0.02 0.00 0.00 21 1 -0.09 0.02 -0.04 -0.50 0.02 -0.02 0.03 -0.00 0.01 34 35 36 A A A Frequencies -- 1210.1397 1228.6496 1280.1201 Red. masses -- 1.1385 2.9190 7.3493 Frc consts -- 0.9823 2.5962 7.0958 IR Inten -- 0.3807 4.0968 65.8597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.11 0.05 -0.08 0.08 0.04 -0.03 2 7 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.16 -0.09 0.08 3 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.04 4 6 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.12 -0.16 5 7 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.18 0.13 0.39 6 7 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.28 -0.01 -0.34 7 1 -0.00 -0.00 0.00 0.03 0.04 0.01 0.15 0.09 -0.06 8 1 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.12 0.02 0.17 9 6 -0.00 0.00 -0.00 0.29 -0.11 0.16 -0.03 -0.05 0.00 10 6 -0.03 0.04 -0.02 0.05 -0.00 0.02 -0.01 0.03 -0.01 11 6 0.05 0.01 0.02 -0.05 0.10 -0.03 0.02 0.01 0.01 12 6 0.01 -0.00 0.00 0.02 -0.01 0.01 -0.00 -0.01 -0.00 13 6 0.03 -0.04 0.02 -0.09 -0.04 -0.04 -0.01 0.02 -0.00 14 6 -0.05 -0.01 -0.02 0.04 -0.02 0.02 0.01 0.02 0.00 15 1 -0.44 -0.11 -0.20 -0.42 -0.15 -0.17 0.07 0.03 0.04 16 1 0.30 -0.35 0.15 -0.22 0.10 -0.10 0.06 -0.06 0.03 17 1 0.00 -0.01 0.00 0.02 0.02 0.01 0.01 0.02 0.00 18 1 0.45 0.11 0.20 -0.35 0.03 -0.15 -0.03 -0.00 -0.01 19 1 -0.31 0.37 -0.15 -0.20 0.31 -0.09 -0.08 0.11 -0.03 20 1 0.04 0.00 -0.00 -0.38 0.06 -0.04 -0.47 -0.10 0.12 21 1 -0.01 -0.00 -0.00 -0.28 0.06 -0.07 0.37 0.03 -0.10 37 38 39 A A A Frequencies -- 1305.7966 1341.0751 1365.2046 Red. masses -- 3.7492 2.9859 2.1797 Frc consts -- 3.7665 3.1639 2.3936 IR Inten -- 21.3763 8.9869 0.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 0.04 0.08 -0.06 -0.05 -0.01 0.02 0.02 2 7 0.21 0.14 -0.10 -0.05 0.07 0.11 -0.00 -0.04 -0.05 3 6 0.12 0.08 -0.03 -0.03 -0.03 -0.00 0.01 0.01 -0.01 4 6 -0.13 -0.01 0.14 -0.01 -0.07 -0.08 0.02 0.05 0.04 5 7 -0.15 -0.08 0.08 0.06 0.06 0.02 -0.03 -0.03 -0.01 6 7 0.08 -0.03 -0.15 -0.04 -0.05 -0.02 0.02 0.03 0.01 7 1 -0.31 -0.24 0.06 0.24 0.29 0.09 -0.12 -0.16 -0.06 8 1 -0.11 0.08 0.24 0.18 -0.01 -0.25 -0.11 -0.01 0.13 9 6 0.04 0.07 0.01 0.04 0.22 0.03 0.02 0.03 0.01 10 6 0.01 -0.03 0.01 0.05 -0.08 0.02 0.11 -0.10 0.05 11 6 -0.03 -0.01 -0.01 -0.12 -0.05 -0.05 -0.08 -0.01 -0.04 12 6 0.00 0.02 -0.00 0.02 0.09 0.01 0.04 0.15 0.01 13 6 0.01 -0.03 0.01 0.08 -0.11 0.04 0.06 -0.06 0.03 14 6 -0.01 -0.02 -0.00 -0.08 -0.05 -0.04 -0.14 -0.02 -0.06 15 1 -0.11 -0.05 -0.06 -0.25 -0.09 -0.09 0.46 0.13 0.20 16 1 -0.08 0.08 -0.04 -0.20 0.22 -0.10 0.10 -0.11 0.05 17 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.10 -0.32 -0.03 18 1 0.06 0.01 0.02 0.30 0.05 0.13 -0.17 -0.02 -0.07 19 1 0.08 -0.11 0.03 0.16 -0.23 0.09 -0.31 0.40 -0.15 20 1 0.30 0.08 -0.09 -0.17 0.12 -0.09 -0.22 -0.03 0.07 21 1 -0.58 -0.07 0.20 -0.33 -0.04 0.22 0.21 0.02 -0.07 40 41 42 A A A Frequencies -- 1373.4531 1401.0796 1488.5215 Red. masses -- 1.4663 1.3939 1.5996 Frc consts -- 1.6296 1.6121 2.0882 IR Inten -- 13.5363 26.8972 10.0484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.02 -0.14 0.01 0.01 -0.01 0.04 -0.09 2 7 0.02 0.06 0.06 0.02 -0.03 -0.01 -0.07 0.02 0.11 3 6 -0.01 -0.00 0.02 -0.01 0.00 0.01 0.06 -0.03 -0.11 4 6 -0.04 -0.08 -0.06 0.00 -0.01 -0.01 0.01 0.05 0.05 5 7 0.03 0.05 0.02 -0.01 0.00 0.01 -0.00 -0.02 -0.02 6 7 -0.02 -0.03 -0.02 0.01 0.01 0.00 0.01 -0.01 -0.02 7 1 0.19 0.26 0.11 0.00 -0.00 -0.01 -0.11 -0.13 -0.03 8 1 0.18 0.02 -0.19 0.01 0.00 -0.01 -0.16 -0.05 0.12 9 6 0.00 -0.06 -0.02 0.05 0.04 0.00 0.01 -0.01 -0.00 10 6 0.02 -0.02 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 11 6 0.02 0.02 0.01 -0.06 -0.00 -0.02 -0.01 0.00 -0.00 12 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 -0.01 0.02 -0.01 0.03 -0.05 0.01 0.00 0.00 0.00 14 6 -0.03 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 15 1 0.26 0.07 0.10 -0.17 -0.03 -0.09 0.00 0.01 0.01 16 1 0.13 -0.15 0.06 -0.16 0.17 -0.08 -0.00 0.01 -0.00 17 1 -0.05 -0.16 -0.02 0.04 0.15 0.01 0.01 0.02 0.01 18 1 -0.21 -0.04 -0.10 0.17 0.05 0.07 0.02 0.01 0.01 19 1 -0.17 0.22 -0.10 0.08 -0.08 0.03 0.00 0.01 -0.00 20 1 0.67 0.02 -0.14 0.39 0.02 -0.07 0.22 -0.58 0.17 21 1 -0.10 -0.00 0.05 0.79 0.02 -0.11 0.07 0.10 0.66 43 44 45 A A A Frequencies -- 1501.2139 1514.6780 1533.3442 Red. masses -- 2.1976 1.8588 3.9287 Frc consts -- 2.9179 2.5125 5.4422 IR Inten -- 8.4395 21.3172 5.4300 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.02 -0.04 0.02 0.03 0.02 0.02 2 7 0.02 -0.01 -0.04 -0.09 0.03 0.15 -0.10 -0.10 -0.01 3 6 -0.00 0.02 0.03 0.05 -0.05 -0.12 0.27 0.17 -0.10 4 6 -0.02 -0.03 -0.01 0.04 0.07 0.05 -0.25 -0.19 0.05 5 7 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.10 0.04 -0.06 6 7 -0.01 -0.00 0.01 0.02 -0.00 -0.03 -0.03 0.01 0.05 7 1 0.05 0.08 0.04 -0.14 -0.18 -0.08 0.11 0.38 0.37 8 1 0.04 0.03 -0.01 -0.17 -0.08 0.09 -0.25 0.16 0.51 9 6 -0.04 -0.16 -0.01 -0.02 -0.02 -0.01 -0.01 0.02 -0.01 10 6 0.09 0.03 0.04 0.02 -0.01 0.01 -0.00 -0.01 0.00 11 6 -0.11 0.05 -0.05 -0.01 0.02 -0.00 0.02 0.00 0.01 12 6 -0.04 -0.13 -0.01 -0.02 -0.02 -0.01 -0.01 0.02 -0.00 13 6 0.12 -0.03 0.06 0.03 -0.01 0.01 -0.00 -0.02 -0.00 14 6 -0.07 0.07 -0.03 -0.00 0.02 -0.00 0.02 0.01 0.01 15 1 0.20 0.16 0.08 -0.00 0.02 -0.01 -0.07 -0.02 -0.04 16 1 -0.16 0.33 -0.08 -0.06 0.09 -0.03 -0.03 0.02 -0.01 17 1 0.17 0.59 0.06 0.02 0.11 0.00 -0.02 -0.04 -0.01 18 1 0.31 0.17 0.13 -0.00 0.03 -0.00 -0.06 -0.02 -0.03 19 1 -0.05 0.22 -0.03 -0.05 0.08 -0.03 -0.03 0.02 -0.01 20 1 -0.02 -0.12 0.08 0.26 0.57 -0.29 -0.15 0.07 0.02 21 1 -0.26 0.03 0.05 -0.12 -0.09 -0.54 0.17 0.00 -0.18 46 47 48 A A A Frequencies -- 1545.5264 1643.8144 1661.7527 Red. masses -- 2.1993 5.5378 5.5462 Frc consts -- 3.0952 8.8165 9.0236 IR Inten -- 11.6966 1.2415 1.2423 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.02 0.03 0.00 0.02 -0.01 0.01 2 7 0.02 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 -0.01 3 6 -0.02 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 0.03 -0.00 -0.04 0.00 -0.00 -0.01 0.01 0.00 -0.01 9 6 -0.12 0.04 -0.06 -0.09 -0.30 -0.03 -0.20 0.04 -0.09 10 6 0.03 -0.11 0.02 -0.04 0.21 -0.02 0.23 -0.16 0.11 11 6 0.13 0.07 0.06 -0.10 -0.17 -0.04 -0.26 0.01 -0.12 12 6 -0.09 0.02 -0.04 0.09 0.35 0.03 0.12 -0.03 0.05 13 6 0.07 -0.13 0.03 0.02 -0.23 0.02 -0.21 0.14 -0.10 14 6 0.08 0.07 0.03 0.13 0.16 0.05 0.28 0.01 0.13 15 1 -0.39 -0.03 -0.17 -0.27 0.07 -0.12 -0.35 -0.15 -0.15 16 1 -0.32 0.31 -0.15 -0.24 0.05 -0.11 0.12 -0.27 0.06 17 1 -0.11 0.05 -0.05 -0.15 -0.45 -0.05 0.13 -0.05 0.06 18 1 -0.44 -0.06 -0.20 0.17 -0.12 0.08 0.27 0.15 0.12 19 1 -0.32 0.28 -0.15 0.24 -0.12 0.11 -0.20 0.36 -0.10 20 1 0.00 -0.10 0.05 0.08 -0.02 0.01 0.04 -0.04 0.02 21 1 0.02 0.00 0.12 -0.21 0.01 -0.06 -0.02 -0.00 0.04 49 50 51 A A A Frequencies -- 3096.4188 3146.5594 3184.3941 Red. masses -- 1.0591 1.1072 1.0865 Frc consts -- 5.9831 6.4589 6.4914 IR Inten -- 23.7861 5.7316 8.5673 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.06 -0.01 -0.08 -0.05 0.00 -0.00 -0.00 2 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.03 0.01 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 15 1 0.01 -0.02 0.00 0.01 -0.03 0.00 -0.13 0.70 -0.08 16 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.33 -0.33 -0.14 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.28 -0.10 0.13 18 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.28 -0.03 19 1 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.16 -0.16 -0.07 20 1 -0.09 -0.29 -0.61 0.10 0.30 0.66 -0.00 0.00 0.00 21 1 -0.02 0.72 -0.06 -0.02 0.68 -0.07 -0.00 0.03 -0.00 52 53 54 A A A Frequencies -- 3187.6764 3195.8690 3204.1362 Red. masses -- 1.0875 1.0905 1.0943 Frc consts -- 6.5107 6.5620 6.6190 IR Inten -- 2.6389 14.7104 54.8397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 6 0.04 0.04 0.02 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 11 6 0.01 -0.04 0.00 0.01 -0.01 0.00 0.01 -0.05 0.01 12 6 -0.02 0.01 -0.01 -0.05 0.02 -0.02 -0.00 0.00 -0.00 13 6 -0.01 -0.01 -0.00 0.02 0.02 0.01 -0.04 -0.04 -0.02 14 6 -0.01 0.04 -0.00 -0.01 0.03 -0.00 0.01 -0.02 0.00 15 1 0.09 -0.44 0.05 0.08 -0.39 0.05 -0.06 0.27 -0.03 16 1 0.07 0.08 0.03 -0.21 -0.21 -0.09 0.42 0.43 0.18 17 1 0.18 -0.06 0.08 0.58 -0.20 0.26 0.03 -0.01 0.01 18 1 -0.09 0.49 -0.06 -0.03 0.14 -0.02 -0.12 0.60 -0.07 19 1 -0.47 -0.47 -0.19 0.35 0.36 0.15 0.25 0.25 0.10 20 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 3214.2376 3285.8353 3311.5240 Red. masses -- 1.0980 1.0941 1.1053 Frc consts -- 6.6834 6.9598 7.1416 IR Inten -- 25.5766 3.1316 2.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.01 0.02 0.02 -0.04 -0.07 -0.04 4 6 -0.00 -0.00 0.00 0.05 -0.00 -0.07 0.02 0.00 -0.03 5 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.00 -0.00 -0.57 0.04 0.73 -0.22 0.01 0.27 8 1 -0.00 -0.00 -0.00 -0.16 -0.27 -0.17 0.42 0.71 0.43 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 -0.01 0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.05 0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.03 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 -0.04 0.18 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.34 0.35 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.55 -0.19 0.25 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.09 -0.49 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.15 -0.15 -0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 159.07965 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 729.567122 3397.090029 3588.556096 X 0.999977 -0.006753 -0.000610 Y 0.006748 0.999951 -0.007228 Z 0.000659 0.007223 0.999974 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11872 0.02550 0.02414 Rotational constants (GHZ): 2.47372 0.53126 0.50292 Zero-point vibrational energy 443923.0 (Joules/Mol) 106.10014 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.80 49.79 97.73 283.86 373.10 (Kelvin) 450.43 524.37 599.59 685.77 842.25 909.58 939.95 1017.07 1023.72 1051.03 1138.51 1146.22 1196.46 1242.39 1244.53 1337.06 1375.25 1397.62 1408.13 1449.87 1463.40 1507.92 1518.95 1569.35 1601.17 1649.09 1690.84 1710.68 1741.12 1767.75 1841.81 1878.75 1929.51 1964.22 1976.09 2015.84 2141.65 2159.91 2179.28 2206.14 2223.67 2365.08 2390.89 4455.06 4527.20 4581.63 4586.36 4598.14 4610.04 4624.57 4727.58 4764.54 Zero-point correction= 0.169081 (Hartree/Particle) Thermal correction to Energy= 0.178442 Thermal correction to Enthalpy= 0.179386 Thermal correction to Gibbs Free Energy= 0.131792 Sum of electronic and zero-point Energies= -512.431919 Sum of electronic and thermal Energies= -512.422559 Sum of electronic and thermal Enthalpies= -512.421615 Sum of electronic and thermal Free Energies= -512.469209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.974 35.696 100.171 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.102 Rotational 0.889 2.981 30.565 Vibrational 110.197 29.734 28.504 Vibration 1 0.593 1.985 6.499 Vibration 2 0.594 1.983 5.546 Vibration 3 0.598 1.970 4.213 Vibration 4 0.637 1.844 2.158 Vibration 5 0.668 1.747 1.666 Vibration 6 0.701 1.649 1.346 Vibration 7 0.738 1.545 1.103 Vibration 8 0.780 1.434 0.903 Vibration 9 0.833 1.302 0.719 Vibration 10 0.942 1.063 0.475 Q Log10(Q) Ln(Q) Total Bot 0.239970D-60 -60.619842 -139.582346 Total V=0 0.141939D+18 17.152102 39.494174 Vib (Bot) 0.285030D-74 -74.545110 -171.646459 Vib (Bot) 1 0.967679D+01 0.985731 2.269730 Vib (Bot) 2 0.598066D+01 0.776749 1.788531 Vib (Bot) 3 0.303701D+01 0.482447 1.110874 Vib (Bot) 4 0.101168D+01 0.005044 0.011615 Vib (Bot) 5 0.749257D+00 -0.125369 -0.288674 Vib (Bot) 6 0.602922D+00 -0.219739 -0.505967 Vib (Bot) 7 0.501422D+00 -0.299796 -0.690307 Vib (Bot) 8 0.422389D+00 -0.374288 -0.861830 Vib (Bot) 9 0.351899D+00 -0.453581 -1.044410 Vib (Bot) 10 0.258901D+00 -0.586866 -1.351309 Vib (V=0) 0.168591D+04 3.226834 7.430061 Vib (V=0) 1 0.101897D+02 1.008161 2.321377 Vib (V=0) 2 0.650153D+01 0.813015 1.872037 Vib (V=0) 3 0.357790D+01 0.553628 1.274775 Vib (V=0) 4 0.162850D+01 0.211786 0.487656 Vib (V=0) 5 0.140077D+01 0.146367 0.337022 Vib (V=0) 6 0.128327D+01 0.108319 0.249413 Vib (V=0) 7 0.120811D+01 0.082108 0.189060 Vib (V=0) 8 0.115453D+01 0.062406 0.143695 Vib (V=0) 9 0.111142D+01 0.045878 0.105638 Vib (V=0) 10 0.106305D+01 0.026555 0.061146 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.788635D+08 7.896876 18.183229 Rotational 0.106756D+07 6.028392 13.880885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000390 -0.000000318 0.000001041 2 7 -0.000005227 -0.000004081 0.000002194 3 6 0.000004412 0.000000706 -0.000000339 4 6 0.000000436 0.000002916 0.000002338 5 7 0.000000788 -0.000001940 -0.000002375 6 7 -0.000000558 0.000000434 -0.000003526 7 1 -0.000001941 0.000001153 0.000000048 8 1 -0.000003844 0.000002662 0.000004031 9 6 0.000001599 0.000004246 0.000004210 10 6 0.000001189 -0.000001537 -0.000001591 11 6 0.000000879 -0.000000085 -0.000002432 12 6 -0.000000066 0.000001931 -0.000000348 13 6 0.000001091 -0.000000446 0.000000497 14 6 -0.000000871 -0.000002929 -0.000000163 15 1 -0.000000892 -0.000001041 0.000002825 16 1 -0.000001105 -0.000000203 0.000001772 17 1 0.000000119 0.000001446 -0.000000214 18 1 0.000001538 0.000001260 -0.000002000 19 1 0.000001411 0.000000103 -0.000002053 20 1 0.000001326 -0.000002952 -0.000002939 21 1 -0.000000673 -0.000001324 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005227 RMS 0.000002068 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005406 RMS 0.000001270 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00056 0.00111 0.00848 0.01255 0.01607 Eigenvalues --- 0.01739 0.01773 0.02088 0.02385 0.02453 Eigenvalues --- 0.02524 0.02707 0.02815 0.02850 0.05166 Eigenvalues --- 0.05511 0.05733 0.06829 0.09044 0.09976 Eigenvalues --- 0.10752 0.10965 0.11582 0.12087 0.12499 Eigenvalues --- 0.12670 0.13022 0.16686 0.18292 0.19130 Eigenvalues --- 0.19482 0.19781 0.21456 0.21917 0.27463 Eigenvalues --- 0.28744 0.29603 0.32150 0.34306 0.34850 Eigenvalues --- 0.35630 0.35775 0.36092 0.36116 0.36167 Eigenvalues --- 0.36352 0.37929 0.38371 0.40358 0.41694 Eigenvalues --- 0.41938 0.44634 0.47102 0.47249 0.51084 Eigenvalues --- 0.54442 0.56150 Angle between quadratic step and forces= 79.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022582 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77250 0.00000 0.00000 0.00000 0.00000 2.77251 R2 2.86566 -0.00000 0.00000 -0.00002 -0.00002 2.86564 R3 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R4 2.06510 -0.00000 0.00000 0.00000 0.00000 2.06510 R5 2.56061 0.00000 0.00000 -0.00000 -0.00000 2.56061 R6 2.55257 -0.00000 0.00000 0.00000 0.00000 2.55257 R7 2.60385 -0.00000 0.00000 0.00000 0.00000 2.60385 R8 2.03901 -0.00000 0.00000 -0.00000 -0.00000 2.03901 R9 2.57492 -0.00000 0.00000 -0.00000 -0.00000 2.57491 R10 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R11 2.47797 0.00000 0.00000 -0.00000 -0.00000 2.47797 R12 2.64945 -0.00000 0.00000 -0.00001 -0.00001 2.64945 R13 2.64312 0.00000 0.00000 0.00001 0.00001 2.64313 R14 2.63500 -0.00000 0.00000 0.00000 0.00000 2.63500 R15 2.05457 -0.00000 0.00000 0.00000 0.00000 2.05457 R16 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R17 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R18 2.63718 0.00000 0.00000 0.00000 0.00000 2.63718 R19 2.05319 -0.00000 0.00000 -0.00000 -0.00000 2.05319 R20 2.64147 -0.00000 0.00000 -0.00000 -0.00000 2.64147 R21 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 R22 2.05475 -0.00000 0.00000 -0.00000 -0.00000 2.05475 A1 1.97243 -0.00000 0.00000 -0.00000 -0.00000 1.97243 A2 1.83578 0.00000 0.00000 0.00001 0.00001 1.83579 A3 1.88590 0.00000 0.00000 0.00002 0.00002 1.88592 A4 1.94468 -0.00000 0.00000 -0.00000 -0.00000 1.94468 A5 1.93398 -0.00000 0.00000 -0.00001 -0.00001 1.93398 A6 1.88629 -0.00000 0.00000 -0.00001 -0.00001 1.88627 A7 2.25176 0.00001 0.00000 0.00004 0.00004 2.25180 A8 2.09781 -0.00001 0.00000 -0.00003 -0.00003 2.09778 A9 1.93289 -0.00000 0.00000 -0.00000 -0.00000 1.93289 A10 1.81984 0.00000 0.00000 0.00000 0.00000 1.81984 A11 2.14111 0.00000 0.00000 0.00002 0.00002 2.14113 A12 2.32224 -0.00000 0.00000 -0.00002 -0.00002 2.32222 A13 1.89613 -0.00000 0.00000 -0.00000 -0.00000 1.89613 A14 2.25816 -0.00000 0.00000 -0.00001 -0.00001 2.25814 A15 2.12888 0.00000 0.00000 0.00002 0.00002 2.12890 A16 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A17 1.87698 -0.00000 0.00000 -0.00000 -0.00000 1.87698 A18 2.10125 0.00000 0.00000 0.00001 0.00001 2.10127 A19 2.10102 -0.00000 0.00000 -0.00001 -0.00001 2.10101 A20 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A21 2.10097 -0.00000 0.00000 -0.00000 -0.00000 2.10097 A22 2.08723 0.00000 0.00000 0.00000 0.00000 2.08724 A23 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A24 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A25 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A26 2.09592 -0.00000 0.00000 0.00000 0.00000 2.09592 A27 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A28 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A29 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A30 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A31 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A32 2.09031 -0.00000 0.00000 0.00000 0.00000 2.09032 A33 2.10240 -0.00000 0.00000 0.00000 0.00000 2.10240 A34 2.08876 -0.00000 0.00000 -0.00001 -0.00001 2.08875 A35 2.09203 0.00000 0.00000 0.00001 0.00001 2.09203 D1 1.27071 0.00000 0.00000 -0.00011 -0.00011 1.27060 D2 -1.82615 -0.00000 0.00000 -0.00022 -0.00022 -1.82638 D3 -2.88730 0.00000 0.00000 -0.00011 -0.00011 -2.88741 D4 0.29902 -0.00000 0.00000 -0.00022 -0.00022 0.29880 D5 -0.87576 0.00000 0.00000 -0.00012 -0.00012 -0.87588 D6 2.31056 -0.00000 0.00000 -0.00023 -0.00023 2.31033 D7 1.08614 0.00000 0.00000 0.00033 0.00033 1.08647 D8 -2.06626 0.00000 0.00000 0.00033 0.00033 -2.06593 D9 -0.97654 -0.00000 0.00000 0.00033 0.00033 -0.97621 D10 2.15425 -0.00000 0.00000 0.00032 0.00032 2.15457 D11 -3.07750 0.00000 0.00000 0.00035 0.00035 -3.07715 D12 0.05329 0.00000 0.00000 0.00034 0.00034 0.05363 D13 -3.10501 -0.00000 0.00000 -0.00009 -0.00009 -3.10509 D14 0.03829 -0.00000 0.00000 -0.00017 -0.00017 0.03812 D15 -0.00475 -0.00000 0.00000 0.00002 0.00002 -0.00473 D16 3.13855 -0.00000 0.00000 -0.00007 -0.00007 3.13848 D17 3.10919 0.00000 0.00000 0.00008 0.00008 3.10927 D18 0.00475 0.00000 0.00000 -0.00001 -0.00001 0.00474 D19 0.00303 -0.00000 0.00000 -0.00001 -0.00001 0.00302 D20 -3.13254 -0.00000 0.00000 -0.00003 -0.00003 -3.13258 D21 -3.14053 0.00000 0.00000 0.00009 0.00009 -3.14044 D22 0.00708 0.00000 0.00000 0.00007 0.00007 0.00715 D23 -0.00027 0.00000 0.00000 0.00001 0.00001 -0.00026 D24 3.13584 0.00000 0.00000 0.00003 0.00003 3.13586 D25 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D26 3.13248 -0.00000 0.00000 -0.00001 -0.00001 3.13247 D27 -0.01274 -0.00000 0.00000 0.00000 0.00000 -0.01274 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 3.13953 0.00000 0.00000 0.00001 0.00001 3.13954 D30 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12835 D31 0.01053 0.00000 0.00000 0.00001 0.00001 0.01054 D32 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D33 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D34 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D35 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D36 3.14153 -0.00000 0.00000 -0.00001 -0.00001 3.14152 D37 0.00385 -0.00000 0.00000 -0.00001 -0.00001 0.00384 D38 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D39 -3.13914 -0.00000 0.00000 -0.00000 -0.00000 -3.13914 D40 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D41 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00147 D42 0.00239 0.00000 0.00000 -0.00000 -0.00000 0.00239 D43 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D44 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D45 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D46 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00454 D47 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D48 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D49 0.00122 0.00000 0.00000 -0.00001 -0.00001 0.00122 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-1.123226D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5164 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.355 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3508 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3779 -DE/DX = 0.0 ! ! R8 R(3,8) 1.079 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3626 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0804 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3113 -DE/DX = 0.0 ! ! R12 R(9,10) 1.402 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3987 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0872 -DE/DX = 0.0 ! ! R16 R(11,12) 1.3988 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0865 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3955 -DE/DX = 0.0 ! ! R19 R(12,17) 1.0865 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3978 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0865 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.0122 -DE/DX = 0.0 ! ! A2 A(2,1,20) 105.1825 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.054 -DE/DX = 0.0 ! ! A4 A(9,1,20) 111.4218 -DE/DX = 0.0 ! ! A5 A(9,1,21) 110.8092 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.0764 -DE/DX = 0.0 ! ! A7 A(1,2,3) 129.0165 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.1956 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.7467 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.269 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.6764 -DE/DX = 0.0 ! ! A12 A(4,3,8) 133.0545 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.6404 -DE/DX = 0.0 ! ! A14 A(3,4,7) 129.383 -DE/DX = 0.0 ! ! A15 A(5,4,7) 121.9757 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.8001 -DE/DX = 0.0 ! ! A17 A(2,6,5) 107.5431 -DE/DX = 0.0 ! ! A18 A(1,9,10) 120.3929 -DE/DX = 0.0 ! ! A19 A(1,9,14) 120.3799 -DE/DX = 0.0 ! ! A20 A(10,9,14) 119.2244 -DE/DX = 0.0 ! ! A21 A(9,10,11) 120.3765 -DE/DX = 0.0 ! ! A22 A(9,10,19) 119.5897 -DE/DX = 0.0 ! ! A23 A(11,10,19) 120.0335 -DE/DX = 0.0 ! ! A24 A(10,11,12) 120.1174 -DE/DX = 0.0 ! ! A25 A(10,11,18) 119.795 -DE/DX = 0.0 ! ! A26 A(12,11,18) 120.0872 -DE/DX = 0.0 ! ! A27 A(11,12,13) 119.7917 -DE/DX = 0.0 ! ! A28 A(11,12,17) 120.0718 -DE/DX = 0.0 ! ! A29 A(13,12,17) 120.1365 -DE/DX = 0.0 ! ! A30 A(12,13,14) 120.0308 -DE/DX = 0.0 ! ! A31 A(12,13,16) 120.2028 -DE/DX = 0.0 ! ! A32 A(14,13,16) 119.7662 -DE/DX = 0.0 ! ! A33 A(9,14,13) 120.4586 -DE/DX = 0.0 ! ! A34 A(9,14,15) 119.677 -DE/DX = 0.0 ! ! A35 A(13,14,15) 119.8642 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 72.8066 -DE/DX = 0.0 ! ! D2 D(9,1,2,6) -104.6309 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -165.4299 -DE/DX = 0.0 ! ! D4 D(20,1,2,6) 17.1326 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) -50.1773 -DE/DX = 0.0 ! ! D6 D(21,1,2,6) 132.3852 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 62.2313 -DE/DX = 0.0 ! ! D8 D(2,1,9,14) -118.3878 -DE/DX = 0.0 ! ! D9 D(20,1,9,10) -55.9516 -DE/DX = 0.0 ! ! D10 D(20,1,9,14) 123.4294 -DE/DX = 0.0 ! ! D11 D(21,1,9,10) -176.3278 -DE/DX = 0.0 ! ! D12 D(21,1,9,14) 3.0532 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -177.9038 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 2.1941 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -0.2721 -DE/DX = 0.0 ! ! D16 D(6,2,3,8) 179.8258 -DE/DX = 0.0 ! ! D17 D(1,2,6,5) 178.1434 -DE/DX = 0.0 ! ! D18 D(3,2,6,5) 0.2722 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.1738 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -179.4814 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) -179.939 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) 0.4059 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0155 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) 179.6703 -DE/DX = 0.0 ! ! D25 D(4,5,6,2) -0.1526 -DE/DX = 0.0 ! ! D26 D(1,9,10,11) 179.4777 -DE/DX = 0.0 ! ! D27 D(1,9,10,19) -0.73 -DE/DX = 0.0 ! ! D28 D(14,9,10,11) 0.0896 -DE/DX = 0.0 ! ! D29 D(14,9,10,19) 179.8819 -DE/DX = 0.0 ! ! D30 D(1,9,14,13) -179.2416 -DE/DX = 0.0 ! ! D31 D(1,9,14,15) 0.6033 -DE/DX = 0.0 ! ! D32 D(10,9,14,13) 0.1465 -DE/DX = 0.0 ! ! D33 D(10,9,14,15) 179.9915 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) -0.2122 -DE/DX = 0.0 ! ! D35 D(9,10,11,18) -179.9879 -DE/DX = 0.0 ! ! D36 D(19,10,11,12) 179.9964 -DE/DX = 0.0 ! ! D37 D(19,10,11,18) 0.2208 -DE/DX = 0.0 ! ! D38 D(10,11,12,13) 0.0982 -DE/DX = 0.0 ! ! D39 D(10,11,12,17) -179.8595 -DE/DX = 0.0 ! ! D40 D(18,11,12,13) 179.8732 -DE/DX = 0.0 ! ! D41 D(18,11,12,17) -0.0845 -DE/DX = 0.0 ! ! D42 D(11,12,13,14) 0.1369 -DE/DX = 0.0 ! ! D43 D(11,12,13,16) 179.9609 -DE/DX = 0.0 ! ! D44 D(17,12,13,14) -179.9053 -DE/DX = 0.0 ! ! D45 D(17,12,13,16) -0.0814 -DE/DX = 0.0 ! ! D46 D(12,13,14,9) -0.2604 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) 179.8949 -DE/DX = 0.0 ! ! D48 D(16,13,14,9) 179.9148 -DE/DX = 0.0 ! ! D49 D(16,13,14,15) 0.0701 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.235286D+01 0.598037D+01 0.199484D+02 x -0.800879D+00 -0.203563D+01 -0.679013D+01 y -0.199756D+01 -0.507730D+01 -0.169360D+02 z -0.950937D+00 -0.241704D+01 -0.806238D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.131864D+03 0.195403D+02 0.217415D+02 aniso 0.696709D+02 0.103242D+02 0.114872D+02 xx 0.135559D+03 0.200878D+02 0.223506D+02 yx 0.665070D+01 0.985533D+00 0.109655D+01 yy 0.146288D+03 0.216776D+02 0.241196D+02 zx 0.285788D+02 0.423494D+01 0.471200D+01 zy 0.219559D+02 0.325353D+01 0.362004D+01 zz 0.113746D+03 0.168555D+02 0.187543D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.31500567 -0.17581227 -0.07228393 7 -0.35809706 1.90462358 -1.77683562 6 -1.02248199 4.30960523 -1.20115770 6 -1.53546745 5.40334430 -3.50780523 7 -1.17373022 3.64310517 -5.35195910 7 -0.46204814 1.51656803 -4.29759564 1 -2.12040400 7.31214038 -3.93492623 1 -1.06966901 5.01046019 0.71303743 6 -1.93979262 -1.24232991 1.33853904 6 -3.94009747 -2.36685018 0.01421068 6 -6.00356318 -3.36567948 1.31332194 6 -6.08688377 -3.25908935 3.95318671 6 -4.09989622 -2.14630950 5.28296712 6 -2.03685910 -1.13746226 3.97779363 1 -0.49301499 -0.26873428 5.01887200 1 -4.15211619 -2.05562689 7.33343319 1 -7.69340207 -4.04166782 4.96424933 1 -7.54379957 -4.23346927 0.26906275 1 -3.87795379 -2.45118673 -2.03769064 1 1.19255323 -1.60252758 -1.28040374 1 1.74596877 0.51496293 1.24673154 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.235286D+01 0.598037D+01 0.199484D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.235286D+01 0.598037D+01 0.199484D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.131864D+03 0.195403D+02 0.217415D+02 aniso 0.696709D+02 0.103242D+02 0.114872D+02 xx 0.116200D+03 0.172191D+02 0.191589D+02 yx 0.241867D+02 0.358410D+01 0.398785D+01 yy 0.112889D+03 0.167284D+02 0.186129D+02 zx -0.495566D+01 -0.734353D+00 -0.817078D+00 zy -0.102857D+02 -0.152418D+01 -0.169588D+01 zz 0.166504D+03 0.246733D+02 0.274528D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C9H9N3\BESSELMAN\21-Jan-2021 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C9H9N3 N-benzyl triazole in water\\0,1\C,0.1468120804,0.0434465526 ,-0.1202674057\N,0.3536189454,0.3467630138,1.3002067628\C,0.1892794098 ,-0.4588874211,2.377238169\C,0.4748182547,0.3516051328,3.4543521556\N, 0.7909192143,1.594056722,2.9927905837\N,0.7149369913,1.5905203904,1.68 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A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 37 minutes 34.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 8.9 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 11:55:22 2021.