Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199631/Gau-618331.inp" -scrdir="/scratch/webmo-1704971/199631/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 618332. 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). 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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-2025 ****************************************** -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------------------------------------- C8H7ON3 alpha-azidoacetophenone (H2O) ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 N 1 B14 2 A13 3 D12 0 N 15 B15 1 A14 2 D13 0 N 16 B16 1 A15 2 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53522 B2 1.49448 B3 1.39966 B4 1.38618 B5 1.39349 B6 1.39081 B7 1.39907 B8 1.08245 B9 1.08317 B10 1.08355 B11 1.08329 B12 1.08231 B13 1.21143 B14 1.45764 B15 1.23401 B16 1.12857 B17 1.08954 B18 1.0985 A1 118.22413 A2 118.05606 A3 120.42944 A4 120.03867 A5 120.01836 A6 119.13933 A7 120.78491 A8 119.85412 A9 120.03223 A10 120.03645 A11 121.14409 A12 119.94814 A13 114.14314 A14 117.07338 A15 153.77858 A16 109.92551 A17 108.36333 D1 -179.53598 D2 179.94144 D3 -0.15274 D4 0.03418 D5 0.13545 D6 179.90264 D7 179.94798 D8 -179.9646 D9 179.99285 D10 179.88164 D11 -178.78526 D12 -170.45982 D13 -62.06153 D14 -57.95758 D15 -51.91848 D16 64.71358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 estimate D2E/DX2 ! ! R2 R(1,15) 1.4576 estimate D2E/DX2 ! ! R3 R(1,18) 1.0895 estimate D2E/DX2 ! ! R4 R(1,19) 1.0985 estimate D2E/DX2 ! ! R5 R(2,3) 1.4945 estimate D2E/DX2 ! ! R6 R(2,14) 1.2114 estimate D2E/DX2 ! ! R7 R(3,4) 1.3997 estimate D2E/DX2 ! ! R8 R(3,8) 1.3991 estimate D2E/DX2 ! ! R9 R(4,5) 1.3862 estimate D2E/DX2 ! ! R10 R(4,13) 1.0823 estimate D2E/DX2 ! ! R11 R(5,6) 1.3935 estimate D2E/DX2 ! ! R12 R(5,12) 1.0833 estimate D2E/DX2 ! ! R13 R(6,7) 1.3908 estimate D2E/DX2 ! ! R14 R(6,11) 1.0835 estimate D2E/DX2 ! ! R15 R(7,8) 1.3898 estimate D2E/DX2 ! ! R16 R(7,10) 1.0832 estimate D2E/DX2 ! ! R17 R(8,9) 1.0824 estimate D2E/DX2 ! ! R18 R(15,16) 1.234 estimate D2E/DX2 ! ! R19 R(16,17) 1.1286 estimate D2E/DX2 ! ! A1 A(2,1,15) 114.1431 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.9255 estimate D2E/DX2 ! ! A3 A(2,1,19) 108.3633 estimate D2E/DX2 ! ! A4 A(15,1,18) 105.6944 estimate D2E/DX2 ! ! A5 A(15,1,19) 111.4534 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.0136 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.2241 estimate D2E/DX2 ! ! A8 A(1,2,14) 119.9481 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.8162 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.0561 estimate D2E/DX2 ! ! A11 A(2,3,8) 122.8043 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.1393 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4294 estimate D2E/DX2 ! ! A14 A(3,4,13) 118.4265 estimate D2E/DX2 ! ! A15 A(5,4,13) 121.1441 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0387 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.9249 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0364 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0184 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0322 estimate D2E/DX2 ! ! A21 A(7,6,11) 119.9494 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0124 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.1335 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.8541 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.3616 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.7849 estimate D2E/DX2 ! ! A27 A(7,8,9) 118.8535 estimate D2E/DX2 ! ! A28 A(1,15,16) 117.0734 estimate D2E/DX2 ! ! A29 L(15,16,17,13,-1) 187.1543 estimate D2E/DX2 ! ! A30 L(15,16,17,13,-2) 175.5315 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -170.4598 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 10.7549 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -51.9185 estimate D2E/DX2 ! ! D4 D(18,1,2,14) 129.2963 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 64.7136 estimate D2E/DX2 ! ! D6 D(19,1,2,14) -114.0717 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -62.0615 estimate D2E/DX2 ! ! D8 D(18,1,15,16) 177.0164 estimate D2E/DX2 ! ! D9 D(19,1,15,16) 61.1055 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -179.536 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 0.2624 estimate D2E/DX2 ! ! D12 D(14,2,3,4) -0.7746 estimate D2E/DX2 ! ! D13 D(14,2,3,8) 179.0238 estimate D2E/DX2 ! ! D14 D(2,3,4,5) 179.9414 estimate D2E/DX2 ! ! D15 D(2,3,4,13) -0.092 estimate D2E/DX2 ! ! D16 D(8,3,4,5) 0.1354 estimate D2E/DX2 ! ! D17 D(8,3,4,13) -179.898 estimate D2E/DX2 ! ! D18 D(2,3,8,7) -179.7968 estimate D2E/DX2 ! ! D19 D(2,3,8,9) 0.1063 estimate D2E/DX2 ! ! D20 D(4,3,8,7) -0.0005 estimate D2E/DX2 ! ! D21 D(4,3,8,9) 179.9026 estimate D2E/DX2 ! ! D22 D(3,4,5,6) -0.1527 estimate D2E/DX2 ! ! D23 D(3,4,5,12) 179.8885 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 179.8816 estimate D2E/DX2 ! ! D25 D(13,4,5,12) -0.0771 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 0.0342 estimate D2E/DX2 ! ! D27 D(4,5,6,11) -179.9646 estimate D2E/DX2 ! ! D28 D(12,5,6,7) 179.9929 estimate D2E/DX2 ! ! D29 D(12,5,6,11) -0.0059 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 0.1003 estimate D2E/DX2 ! ! D31 D(5,6,7,10) -179.9647 estimate D2E/DX2 ! ! D32 D(11,6,7,8) -179.9009 estimate D2E/DX2 ! ! D33 D(11,6,7,10) 0.0341 estimate D2E/DX2 ! ! D34 D(6,7,8,3) -0.1169 estimate D2E/DX2 ! ! D35 D(6,7,8,9) 179.9782 estimate D2E/DX2 ! ! D36 D(10,7,8,3) 179.948 estimate D2E/DX2 ! ! D37 D(10,7,8,9) 0.043 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= 96 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535224 3 6 0 1.316792 0.000000 2.241996 4 6 0 1.312706 -0.010003 3.641612 5 6 0 2.505885 -0.011690 4.347173 6 6 0 3.720339 -0.006617 3.663875 7 6 0 3.736214 0.000861 2.273172 8 6 0 2.540774 0.005386 1.564334 9 1 0 2.575019 0.011552 0.482446 10 1 0 4.679147 0.004236 1.740143 11 1 0 4.652960 -0.008516 4.215498 12 1 0 2.493178 -0.017632 5.430376 13 1 0 0.359390 -0.015782 4.154017 14 8 0 -1.049441 -0.022253 2.139990 15 7 0 -1.311734 0.220455 -0.596198 16 7 0 -2.185699 -0.617010 -0.356139 17 7 0 -3.072904 -1.306666 -0.251621 18 1 0 0.631781 0.806275 -0.371314 19 1 0 0.445322 -0.942664 -0.346072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535224 0.000000 3 C 2.600094 1.494480 0.000000 4 C 3.871000 2.481968 1.399658 0.000000 5 C 5.017719 3.766517 2.417818 1.386180 0.000000 6 C 5.221585 4.286271 2.792636 2.407739 1.393493 7 C 4.373398 3.808394 2.419623 2.783189 2.411503 8 C 2.983740 2.540947 1.399066 2.413187 2.783110 9 H 2.619849 2.781941 2.163166 3.402092 3.865415 10 H 4.992247 4.683634 3.399603 3.866357 3.394102 11 H 6.278577 5.369728 3.876183 3.389195 2.151111 12 H 5.975385 4.624765 3.398523 2.143186 1.083293 13 H 4.169565 2.643385 2.138385 1.082314 2.155171 14 O 2.383564 1.211430 2.368536 2.799064 4.184748 15 N 1.457635 2.512411 3.874675 4.989974 6.250202 16 N 2.298873 2.955544 4.404368 5.346898 6.670721 17 N 3.348645 3.787206 5.214877 6.006012 7.344981 18 H 1.089541 2.164281 2.819346 4.151331 5.142514 19 H 1.098495 2.150861 2.888975 4.186148 5.209528 6 7 8 9 10 6 C 0.000000 7 C 1.390814 0.000000 8 C 2.408234 1.389802 0.000000 9 H 3.381358 2.134289 1.082448 0.000000 10 H 2.149459 1.083168 2.145588 2.451369 0.000000 11 H 1.083546 2.147823 3.389719 4.272461 2.475527 12 H 2.150946 3.393142 3.866403 4.948693 4.289144 13 H 3.396513 3.865332 3.386051 4.288379 4.948483 14 O 5.007322 4.787564 3.636178 3.985637 5.742587 15 N 6.597087 5.810619 4.422214 4.039055 6.433964 16 N 7.170382 6.508771 5.139567 4.874705 7.204613 17 N 7.947917 7.378908 6.044216 5.845988 8.110479 18 H 5.146138 4.156862 2.834151 2.266421 4.634942 19 H 5.261330 4.310528 2.989878 2.476404 4.813957 11 12 13 14 15 11 H 0.000000 12 H 2.478037 0.000000 13 H 4.294016 2.486392 0.000000 14 O 6.068386 4.834957 2.457876 0.000000 15 N 7.666970 7.131174 5.041132 2.759426 0.000000 16 N 8.248478 7.465581 5.213489 2.806328 1.234014 17 N 9.018277 8.057789 5.732074 3.385841 2.356385 18 H 6.154072 6.148432 4.607450 3.133626 2.042305 19 H 6.275729 6.198124 4.595356 3.043349 2.121946 16 17 18 19 16 N 0.000000 17 N 1.128575 0.000000 18 H 3.156607 4.266560 0.000000 19 H 2.651117 3.538266 1.759031 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 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 1.437033 1.033988 -0.190826 2 6 0 0.568951 -0.231972 -0.217150 3 6 0 -0.910716 -0.077401 -0.075155 4 6 0 -1.697898 -1.234628 -0.089699 5 6 0 -3.075346 -1.148415 0.039524 6 6 0 -3.685511 0.095520 0.188340 7 6 0 -2.912818 1.251796 0.206618 8 6 0 -1.531909 1.167247 0.074368 9 1 0 -0.948786 2.079053 0.090804 10 1 0 -3.385103 2.219634 0.322765 11 1 0 -4.762189 0.162746 0.289918 12 1 0 -3.676897 -2.049226 0.025364 13 1 0 -1.205226 -2.191466 -0.204320 14 8 0 1.089672 -1.320122 -0.328247 15 7 0 2.830869 0.808759 -0.553032 16 7 0 3.484734 0.054199 0.172151 17 7 0 4.213253 -0.584146 0.751337 18 1 0 1.058734 1.758660 -0.911132 19 1 0 1.349391 1.493094 0.803273 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0313549 0.4593103 0.4106920 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.9250598036 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 19. 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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.437033 1.033988 -0.190826 2 C 2 1.9255 1.100 0.568951 -0.231972 -0.217150 3 C 3 1.9255 1.100 -0.910716 -0.077401 -0.075155 4 C 4 1.9255 1.100 -1.697898 -1.234628 -0.089699 5 C 5 1.9255 1.100 -3.075346 -1.148415 0.039524 6 C 6 1.9255 1.100 -3.685511 0.095520 0.188340 7 C 7 1.9255 1.100 -2.912818 1.251796 0.206618 8 C 8 1.9255 1.100 -1.531909 1.167247 0.074368 9 H 9 1.4430 1.100 -0.948786 2.079053 0.090804 10 H 10 1.4430 1.100 -3.385103 2.219634 0.322765 11 H 11 1.4430 1.100 -4.762189 0.162746 0.289918 12 H 12 1.4430 1.100 -3.676897 -2.049226 0.025364 13 H 13 1.4430 1.100 -1.205226 -2.191466 -0.204320 14 O 14 1.7500 1.100 1.089672 -1.320122 -0.328247 15 N 15 1.8300 1.100 2.830869 0.808759 -0.553032 16 N 16 1.8300 1.100 3.484734 0.054199 0.172151 17 N 17 1.8300 1.100 4.213253 -0.584146 0.751337 18 H 18 1.4430 1.100 1.058734 1.758660 -0.911132 19 H 19 1.4430 1.100 1.349391 1.493094 0.803273 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 8608908. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1018 737. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1038 661. Error on total polarization charges = 0.01515 SCF Done: E(RB3LYP) = -548.646314572 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0039 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13512 -14.49698 -14.39205 -14.37172 -10.28381 Alpha occ. eigenvalues -- -10.23580 -10.20027 -10.19631 -10.19245 -10.19141 Alpha occ. eigenvalues -- -10.18868 -10.18810 -1.15883 -1.07303 -0.99776 Alpha occ. eigenvalues -- -0.87968 -0.79842 -0.76925 -0.76332 -0.65817 Alpha occ. eigenvalues -- -0.62665 -0.59079 -0.54806 -0.53827 -0.53362 Alpha occ. eigenvalues -- -0.51897 -0.48292 -0.47572 -0.47443 -0.45783 Alpha occ. eigenvalues -- -0.45125 -0.44145 -0.43466 -0.40540 -0.37917 Alpha occ. eigenvalues -- -0.37663 -0.36123 -0.32621 -0.29094 -0.27757 Alpha occ. eigenvalues -- -0.27467 -0.26539 Alpha virt. eigenvalues -- -0.07996 -0.04508 -0.02957 -0.00911 0.00234 Alpha virt. eigenvalues -- 0.01388 0.01718 0.02376 0.03747 0.03843 Alpha virt. eigenvalues -- 0.04360 0.04765 0.06356 0.06589 0.07088 Alpha virt. eigenvalues -- 0.07729 0.08045 0.09167 0.10146 0.10330 Alpha virt. eigenvalues -- 0.11030 0.12027 0.12761 0.13294 0.13482 Alpha virt. eigenvalues -- 0.13667 0.14571 0.14690 0.15218 0.15746 Alpha virt. eigenvalues -- 0.15984 0.16881 0.17683 0.18318 0.18640 Alpha virt. eigenvalues -- 0.19126 0.19523 0.19826 0.20414 0.21014 Alpha virt. eigenvalues -- 0.21309 0.21872 0.22195 0.22644 0.23341 Alpha virt. eigenvalues -- 0.23532 0.23693 0.24179 0.25053 0.26124 Alpha virt. eigenvalues -- 0.26349 0.27187 0.27447 0.28059 0.28390 Alpha virt. eigenvalues -- 0.28569 0.29269 0.29634 0.30316 0.31280 Alpha virt. eigenvalues -- 0.31994 0.32707 0.33647 0.34905 0.35269 Alpha virt. eigenvalues -- 0.36461 0.36968 0.38412 0.41656 0.45105 Alpha virt. eigenvalues -- 0.45807 0.46800 0.48166 0.49226 0.50335 Alpha virt. eigenvalues -- 0.51236 0.51504 0.52378 0.53378 0.53962 Alpha virt. eigenvalues -- 0.55170 0.55609 0.58208 0.58332 0.59241 Alpha virt. eigenvalues -- 0.60176 0.61392 0.61615 0.62023 0.63180 Alpha virt. eigenvalues -- 0.64156 0.64522 0.66129 0.66451 0.67858 Alpha virt. eigenvalues -- 0.68955 0.70393 0.70461 0.70897 0.71472 Alpha virt. eigenvalues -- 0.72606 0.73867 0.74837 0.75516 0.77160 Alpha virt. eigenvalues -- 0.77613 0.78538 0.79198 0.79911 0.80451 Alpha virt. eigenvalues -- 0.80935 0.81907 0.82604 0.82715 0.83079 Alpha virt. eigenvalues -- 0.83728 0.84617 0.84783 0.86798 0.88217 Alpha virt. eigenvalues -- 0.89324 0.89571 0.91969 0.93349 0.95673 Alpha virt. eigenvalues -- 0.96810 0.98498 0.99361 1.00904 1.01744 Alpha virt. eigenvalues -- 1.02644 1.05129 1.06594 1.08651 1.09854 Alpha virt. eigenvalues -- 1.11932 1.12769 1.14079 1.15140 1.16379 Alpha virt. eigenvalues -- 1.18494 1.18921 1.20614 1.21717 1.22594 Alpha virt. eigenvalues -- 1.23353 1.24611 1.26713 1.29117 1.29358 Alpha virt. eigenvalues -- 1.30380 1.31788 1.32729 1.33259 1.33984 Alpha virt. eigenvalues -- 1.34582 1.35422 1.36466 1.40201 1.43428 Alpha virt. eigenvalues -- 1.46757 1.48031 1.49639 1.50195 1.54189 Alpha virt. eigenvalues -- 1.54746 1.57021 1.57589 1.60510 1.62028 Alpha virt. eigenvalues -- 1.63133 1.63270 1.65298 1.67503 1.69185 Alpha virt. eigenvalues -- 1.72958 1.77029 1.78321 1.78911 1.82466 Alpha virt. eigenvalues -- 1.86839 1.88925 1.92190 1.94441 1.96565 Alpha virt. eigenvalues -- 1.98044 2.00121 2.03255 2.05348 2.08500 Alpha virt. eigenvalues -- 2.16217 2.18002 2.22074 2.22665 2.27423 Alpha virt. eigenvalues -- 2.32752 2.32910 2.34110 2.38248 2.42360 Alpha virt. eigenvalues -- 2.48342 2.55694 2.59560 2.63106 2.65003 Alpha virt. eigenvalues -- 2.65980 2.66633 2.71882 2.73744 2.74780 Alpha virt. eigenvalues -- 2.75433 2.76711 2.77290 2.81902 2.82703 Alpha virt. eigenvalues -- 2.83243 2.83252 2.88899 2.94225 2.97134 Alpha virt. eigenvalues -- 2.98296 3.01375 3.07663 3.08055 3.10740 Alpha virt. eigenvalues -- 3.11795 3.13784 3.16631 3.19682 3.26561 Alpha virt. eigenvalues -- 3.27120 3.27856 3.28490 3.29708 3.31189 Alpha virt. eigenvalues -- 3.33774 3.36105 3.37977 3.39243 3.40983 Alpha virt. eigenvalues -- 3.42294 3.44773 3.45638 3.47040 3.48019 Alpha virt. eigenvalues -- 3.50365 3.54371 3.55250 3.56554 3.58130 Alpha virt. eigenvalues -- 3.59456 3.60897 3.61426 3.62987 3.64754 Alpha virt. eigenvalues -- 3.65853 3.68298 3.73093 3.74156 3.75084 Alpha virt. eigenvalues -- 3.76410 3.77832 3.82611 3.85668 3.86268 Alpha virt. eigenvalues -- 3.88499 3.90671 3.92173 3.93731 3.95975 Alpha virt. eigenvalues -- 3.96798 3.98908 4.03516 4.07492 4.08269 Alpha virt. eigenvalues -- 4.11764 4.16526 4.20742 4.33825 4.36700 Alpha virt. eigenvalues -- 4.45814 4.48914 4.53016 4.57068 4.61427 Alpha virt. eigenvalues -- 4.63147 4.64440 4.65514 4.67444 4.78366 Alpha virt. eigenvalues -- 4.79469 4.80734 4.81949 4.91046 5.00331 Alpha virt. eigenvalues -- 5.01122 5.03958 5.08260 5.15780 5.21649 Alpha virt. eigenvalues -- 5.23964 5.28399 5.30096 5.41401 5.73770 Alpha virt. eigenvalues -- 6.05513 6.21377 6.81447 6.86745 7.04647 Alpha virt. eigenvalues -- 7.23762 7.28692 23.66192 23.91492 23.98517 Alpha virt. eigenvalues -- 24.00330 24.07873 24.11387 24.15450 24.17769 Alpha virt. eigenvalues -- 35.30398 35.57533 36.14301 50.03957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.820509 -0.173761 -0.014123 -0.328404 -0.058164 -0.007305 2 C -0.173761 8.011235 -3.072817 0.518746 -0.192828 -0.023987 3 C -0.014123 -3.072817 9.611948 -0.906716 0.231873 -0.545447 4 C -0.328404 0.518746 -0.906716 7.907800 -0.433770 0.270543 5 C -0.058164 -0.192828 0.231873 -0.433770 6.043758 0.213044 6 C -0.007305 -0.023987 -0.545447 0.270543 0.213044 5.348455 7 C -0.045720 0.244066 -0.004182 -0.674097 0.387497 0.052108 8 C 0.176859 0.146722 -0.142464 -1.158110 -0.283306 0.412003 9 H -0.005210 0.009805 -0.082409 0.023730 -0.006714 0.020267 10 H 0.001972 -0.000723 0.032638 -0.003745 0.020908 -0.082372 11 H 0.000069 0.000123 -0.003788 0.024071 -0.080893 0.453562 12 H 0.000179 0.004861 0.018203 -0.055257 0.440465 -0.078010 13 H 0.001763 0.008183 -0.119156 0.481185 -0.057991 0.029890 14 O -0.043131 0.240935 -0.019559 0.095605 0.051425 -0.003098 15 N 0.460253 -0.251143 0.156153 -0.027328 -0.007282 -0.001133 16 N -0.190268 0.188451 -0.056417 0.040985 0.004780 0.001994 17 N -0.205328 0.183742 -0.090684 0.018982 0.001870 0.000499 18 H 0.443745 -0.066188 0.032494 0.007735 0.000482 -0.001003 19 H 0.364071 0.001161 -0.018345 0.032288 0.001218 0.000544 7 8 9 10 11 12 1 C -0.045720 0.176859 -0.005210 0.001972 0.000069 0.000179 2 C 0.244066 0.146722 0.009805 -0.000723 0.000123 0.004861 3 C -0.004182 -0.142464 -0.082409 0.032638 -0.003788 0.018203 4 C -0.674097 -1.158110 0.023730 -0.003745 0.024071 -0.055257 5 C 0.387497 -0.283306 -0.006714 0.020908 -0.080893 0.440465 6 C 0.052108 0.412003 0.020267 -0.082372 0.453562 -0.078010 7 C 6.571236 -0.373165 -0.076176 0.438384 -0.075233 0.021395 8 C -0.373165 7.763379 0.448296 -0.061823 0.026073 -0.007727 9 H -0.076176 0.448296 0.549768 -0.005143 -0.000345 0.000094 10 H 0.438384 -0.061823 -0.005143 0.550378 -0.005017 -0.000324 11 H -0.075233 0.026073 -0.000345 -0.005017 0.550177 -0.005097 12 H 0.021395 -0.007727 0.000094 -0.000324 -0.005097 0.552503 13 H -0.008476 0.002556 -0.000320 0.000085 -0.000308 -0.005193 14 O -0.012735 -0.158415 0.000401 0.000026 0.000003 0.000138 15 N 0.002529 -0.034602 -0.000562 -0.000019 0.000001 -0.000002 16 N -0.000789 0.015137 0.000302 0.000006 -0.000001 0.000000 17 N -0.001207 0.010693 0.000186 0.000001 -0.000000 0.000001 18 H -0.001163 -0.023193 0.000209 -0.000005 0.000000 -0.000000 19 H 0.003430 -0.036491 -0.001156 0.000004 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.001763 -0.043131 0.460253 -0.190268 -0.205328 0.443745 2 C 0.008183 0.240935 -0.251143 0.188451 0.183742 -0.066188 3 C -0.119156 -0.019559 0.156153 -0.056417 -0.090684 0.032494 4 C 0.481185 0.095605 -0.027328 0.040985 0.018982 0.007735 5 C -0.057991 0.051425 -0.007282 0.004780 0.001870 0.000482 6 C 0.029890 -0.003098 -0.001133 0.001994 0.000499 -0.001003 7 C -0.008476 -0.012735 0.002529 -0.000789 -0.001207 -0.001163 8 C 0.002556 -0.158415 -0.034602 0.015137 0.010693 -0.023193 9 H -0.000320 0.000401 -0.000562 0.000302 0.000186 0.000209 10 H 0.000085 0.000026 -0.000019 0.000006 0.000001 -0.000005 11 H -0.000308 0.000003 0.000001 -0.000001 -0.000000 0.000000 12 H -0.005193 0.000138 -0.000002 0.000000 0.000001 -0.000000 13 H 0.530729 0.008107 -0.000295 0.000147 0.000174 0.000025 14 O 0.008107 8.338471 0.090714 0.001881 -0.089497 0.002211 15 N -0.000295 0.090714 9.251798 -0.124463 -1.952891 -0.107379 16 N 0.000147 0.001881 -0.124463 6.574880 -0.094494 0.048047 17 N 0.000174 -0.089497 -1.952891 -0.094494 9.484531 0.007480 18 H 0.000025 0.002211 -0.107379 0.048047 0.007480 0.518277 19 H 0.000014 0.001633 0.003856 -0.015639 -0.003352 -0.031568 19 1 C 0.364071 2 C 0.001161 3 C -0.018345 4 C 0.032288 5 C 0.001218 6 C 0.000544 7 C 0.003430 8 C -0.036491 9 H -0.001156 10 H 0.000004 11 H 0.000000 12 H -0.000001 13 H 0.000014 14 O 0.001633 15 N 0.003856 16 N -0.015639 17 N -0.003352 18 H -0.031568 19 H 0.515474 Mulliken charges: 1 1 C -0.198008 2 C 0.223417 3 C 0.992800 4 C 0.165755 5 C -0.276372 6 C -0.060553 7 C -0.447703 8 C -0.722422 9 H 0.124975 10 H 0.114767 11 H 0.116605 12 H 0.113772 13 H 0.128881 14 O -0.505113 15 N -0.458206 16 N 0.605459 17 N -0.270706 18 H 0.169793 19 H 0.182858 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.154644 2 C 0.223417 3 C 0.992800 4 C 0.294637 5 C -0.162599 6 C 0.056051 7 C -0.332936 8 C -0.597447 14 O -0.505113 15 N -0.458206 16 N 0.605459 17 N -0.270706 Electronic spatial extent (au): = 2527.2816 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7073 Y= 3.7538 Z= 0.7703 Tot= 6.8744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.1978 YY= -66.1370 ZZ= -72.4704 XY= 5.1863 XZ= -0.5157 YZ= 1.3299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5961 YY= 4.4647 ZZ= -1.8687 XY= 5.1863 XZ= -0.5157 YZ= 1.3299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -96.2756 YYY= 7.2020 ZZZ= -0.9568 XYY= -16.7139 XXY= 10.8932 XXZ= -1.9896 XZZ= 8.3959 YZZ= 0.7539 YYZ= 1.4091 XYZ= 4.1545 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2853.4795 YYYY= -449.5876 ZZZZ= -128.3770 XXXY= 46.6559 XXXZ= -74.7023 YYYX= 5.8876 YYYZ= 3.8152 ZZZX= 4.0196 ZZZY= 2.0348 XXYY= -540.3606 XXZZ= -545.4470 YYZZ= -104.6408 XXYZ= 31.7841 YYXZ= 0.3132 ZZXY= 0.9778 N-N= 6.159250598036D+02 E-N=-2.510306464941D+03 KE= 5.465139824582D+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 0.005068979 -0.000239456 0.001260357 2 6 0.007910092 -0.000016635 -0.004170902 3 6 -0.001620520 -0.000111604 -0.000828733 4 6 -0.000562490 0.000004943 -0.000039590 5 6 -0.000699556 -0.000010675 0.001383179 6 6 0.000589646 -0.000002057 0.000294007 7 6 0.000221086 0.000004587 -0.000586471 8 6 -0.000064442 0.000045103 -0.001899242 9 1 0.000152460 -0.000027252 0.000248815 10 1 -0.000269639 -0.000005632 -0.000031113 11 1 -0.000168185 -0.000000626 0.000001103 12 1 0.000014185 -0.000000460 -0.000095654 13 1 0.000597430 0.000000649 0.000830231 14 8 -0.006978059 0.000204712 0.003271498 15 7 -0.005389591 -0.002748585 0.001294832 16 7 0.004045668 0.003796999 -0.002113068 17 7 -0.001871099 -0.001450634 0.000550705 18 1 -0.000089855 -0.000417106 0.000386193 19 1 -0.000886111 0.000973728 0.000243852 ------------------------------------------------------------------- Cartesian Forces: Max 0.007910092 RMS 0.002135890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007674232 RMS 0.001144896 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00300 0.00522 0.00839 0.00929 0.01712 Eigenvalues --- 0.02112 0.02158 0.02180 0.02191 0.02202 Eigenvalues --- 0.02211 0.02217 0.02233 0.04885 0.04885 Eigenvalues --- 0.05507 0.07131 0.11842 0.14207 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22084 0.23476 0.24995 0.25000 Eigenvalues --- 0.25000 0.25000 0.28946 0.32963 0.33849 Eigenvalues --- 0.34866 0.35569 0.35599 0.35614 0.35700 Eigenvalues --- 0.35716 0.37262 0.42141 0.42587 0.46101 Eigenvalues --- 0.46382 0.47112 0.47741 0.89434 0.99283 Eigenvalues --- 1.50779 RFO step: Lambda=-2.85261693D-04 EMin= 2.99995926D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03377223 RMS(Int)= 0.00042036 Iteration 2 RMS(Cart)= 0.00069383 RMS(Int)= 0.00001946 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90115 -0.00163 0.00000 -0.00562 -0.00562 2.89554 R2 2.75453 0.00294 0.00000 0.00789 0.00789 2.76242 R3 2.05893 -0.00050 0.00000 -0.00142 -0.00142 2.05751 R4 2.07586 -0.00127 0.00000 -0.00374 -0.00374 2.07211 R5 2.82416 -0.00194 0.00000 -0.00587 -0.00587 2.81829 R6 2.28927 0.00767 0.00000 0.00773 0.00773 2.29700 R7 2.64497 0.00135 0.00000 0.00299 0.00299 2.64796 R8 2.64385 0.00058 0.00000 0.00127 0.00127 2.64512 R9 2.61950 0.00012 0.00000 0.00027 0.00027 2.61977 R10 2.04528 -0.00014 0.00000 -0.00039 -0.00039 2.04489 R11 2.63332 0.00079 0.00000 0.00167 0.00167 2.63499 R12 2.04713 -0.00010 0.00000 -0.00027 -0.00027 2.04686 R13 2.62826 0.00102 0.00000 0.00213 0.00213 2.63039 R14 2.04761 -0.00014 0.00000 -0.00041 -0.00041 2.04720 R15 2.62634 0.00010 0.00000 0.00019 0.00019 2.62654 R16 2.04689 -0.00022 0.00000 -0.00062 -0.00062 2.04628 R17 2.04553 -0.00024 0.00000 -0.00068 -0.00068 2.04485 R18 2.33195 -0.00343 0.00000 -0.00383 -0.00383 2.32812 R19 2.13270 0.00241 0.00000 0.00160 0.00160 2.13430 A1 1.99217 -0.00139 0.00000 -0.00690 -0.00690 1.98527 A2 1.91856 -0.00002 0.00000 0.00038 0.00038 1.91894 A3 1.89130 0.00069 0.00000 0.00240 0.00237 1.89367 A4 1.84471 0.00090 0.00000 0.00656 0.00656 1.85128 A5 1.94523 -0.00012 0.00000 -0.00417 -0.00418 1.94104 A6 1.86774 -0.00001 0.00000 0.00238 0.00238 1.87012 A7 2.06340 -0.00093 0.00000 -0.00357 -0.00366 2.05974 A8 2.09349 -0.00027 0.00000 -0.00094 -0.00104 2.09245 A9 2.12609 0.00121 0.00000 0.00498 0.00489 2.13098 A10 2.06047 0.00115 0.00000 0.00455 0.00455 2.06502 A11 2.14334 -0.00159 0.00000 -0.00639 -0.00639 2.13695 A12 2.07937 0.00043 0.00000 0.00184 0.00184 2.08121 A13 2.10189 -0.00005 0.00000 -0.00008 -0.00008 2.10181 A14 2.06693 0.00106 0.00000 0.00651 0.00651 2.07344 A15 2.11436 -0.00101 0.00000 -0.00643 -0.00643 2.10793 A16 2.09507 -0.00036 0.00000 -0.00159 -0.00159 2.09348 A17 2.09308 0.00020 0.00000 0.00088 0.00088 2.09396 A18 2.09503 0.00017 0.00000 0.00071 0.00071 2.09574 A19 2.09472 0.00027 0.00000 0.00118 0.00118 2.09589 A20 2.09496 -0.00022 0.00000 -0.00114 -0.00114 2.09382 A21 2.09351 -0.00005 0.00000 -0.00004 -0.00004 2.09347 A22 2.09461 0.00021 0.00000 0.00090 0.00090 2.09551 A23 2.09672 0.00006 0.00000 0.00057 0.00057 2.09730 A24 2.09185 -0.00027 0.00000 -0.00147 -0.00147 2.09038 A25 2.10071 -0.00050 0.00000 -0.00225 -0.00225 2.09845 A26 2.10809 0.00041 0.00000 0.00215 0.00215 2.11024 A27 2.07438 0.00009 0.00000 0.00010 0.00010 2.07449 A28 2.04332 0.00114 0.00000 0.00454 0.00454 2.04785 A29 3.26646 -0.00069 0.00000 -0.01405 -0.01405 3.25241 A30 3.06360 -0.00015 0.00000 -0.00298 -0.00298 3.06063 D1 -2.97509 -0.00035 0.00000 -0.03400 -0.03402 -3.00911 D2 0.18771 -0.00049 0.00000 -0.05901 -0.05899 0.12872 D3 -0.90615 -0.00011 0.00000 -0.02989 -0.02991 -0.93606 D4 2.25665 -0.00026 0.00000 -0.05489 -0.05488 2.20177 D5 1.12946 0.00026 0.00000 -0.02546 -0.02548 1.10399 D6 -1.99093 0.00012 0.00000 -0.05047 -0.05045 -2.04137 D7 -1.08318 -0.00027 0.00000 -0.02658 -0.02660 -1.10978 D8 3.08952 -0.00005 0.00000 -0.02747 -0.02747 3.06205 D9 1.06649 -0.00050 0.00000 -0.03195 -0.03193 1.03456 D10 -3.13349 -0.00012 0.00000 -0.01832 -0.01835 3.13134 D11 0.00458 -0.00009 0.00000 -0.01688 -0.01691 -0.01233 D12 -0.01352 0.00001 0.00000 0.00710 0.00712 -0.00640 D13 3.12455 0.00003 0.00000 0.00854 0.00856 3.13312 D14 3.14057 0.00003 0.00000 0.00151 0.00152 -3.14110 D15 -0.00161 0.00001 0.00000 0.00082 0.00082 -0.00079 D16 0.00236 0.00001 0.00000 0.00015 0.00015 0.00251 D17 -3.13981 -0.00001 0.00000 -0.00055 -0.00055 -3.14037 D18 -3.13805 -0.00003 0.00000 -0.00124 -0.00124 -3.13928 D19 0.00186 -0.00004 0.00000 -0.00181 -0.00180 0.00005 D20 -0.00001 0.00000 0.00000 0.00022 0.00022 0.00021 D21 3.13989 -0.00001 0.00000 -0.00035 -0.00035 3.13954 D22 -0.00267 -0.00001 0.00000 -0.00028 -0.00028 -0.00294 D23 3.13965 -0.00001 0.00000 -0.00048 -0.00048 3.13917 D24 3.13953 0.00001 0.00000 0.00043 0.00043 3.13996 D25 -0.00135 0.00000 0.00000 0.00023 0.00023 -0.00111 D26 0.00060 0.00000 0.00000 0.00005 0.00005 0.00065 D27 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D28 3.14147 0.00000 0.00000 0.00025 0.00025 -3.14147 D29 -0.00010 0.00000 0.00000 0.00020 0.00020 0.00009 D30 0.00175 0.00001 0.00000 0.00031 0.00031 0.00206 D31 -3.14098 0.00001 0.00000 0.00019 0.00019 -3.14078 D32 -3.13986 0.00001 0.00000 0.00037 0.00037 -3.13949 D33 0.00059 0.00001 0.00000 0.00025 0.00025 0.00085 D34 -0.00204 -0.00001 0.00000 -0.00045 -0.00044 -0.00248 D35 3.14121 0.00000 0.00000 0.00011 0.00011 3.14132 D36 3.14068 -0.00001 0.00000 -0.00033 -0.00033 3.14036 D37 0.00075 0.00000 0.00000 0.00022 0.00022 0.00098 Item Value Threshold Converged? Maximum Force 0.007674 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.144564 0.001800 NO RMS Displacement 0.033812 0.001200 NO Predicted change in Energy=-1.448596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000167 0.031839 0.010886 2 6 0 -0.005197 0.016890 1.543056 3 6 0 1.309114 0.004340 2.247777 4 6 0 1.311997 0.003283 3.649011 5 6 0 2.508811 -0.007594 4.348589 6 6 0 3.719385 -0.021119 3.656768 7 6 0 3.727630 -0.022933 2.264851 8 6 0 2.528955 -0.008780 1.561424 9 1 0 2.558114 -0.010217 0.479732 10 1 0 4.666973 -0.034190 1.726282 11 1 0 4.654805 -0.030197 4.203133 12 1 0 2.502559 -0.006065 5.431721 13 1 0 0.364854 0.012315 4.172270 14 8 0 -1.060993 0.019526 2.145364 15 7 0 -1.323763 0.220084 -0.580337 16 7 0 -2.165327 -0.655645 -0.373797 17 7 0 -3.024444 -1.383166 -0.283126 18 1 0 0.611480 0.856905 -0.350523 19 1 0 0.464943 -0.895345 -0.344571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532251 0.000000 3 C 2.592036 1.491376 0.000000 4 C 3.867627 2.483995 1.401238 0.000000 5 C 5.011207 3.767208 2.419262 1.386324 0.000000 6 C 5.208677 4.282724 2.792008 2.407524 1.394377 7 C 4.356585 3.802180 2.418731 2.784218 2.414067 8 C 2.966864 2.534349 1.399737 2.416434 2.787238 9 H 2.601228 2.775240 2.164762 3.405484 3.869173 10 H 4.972840 4.676040 3.398332 3.867061 3.396302 11 H 6.264786 5.365989 3.875340 3.388589 2.151036 12 H 5.970806 4.627211 3.400283 2.143731 1.083151 13 H 4.177408 2.655132 2.143681 1.082109 2.151288 14 O 2.383590 1.215519 2.372367 2.809323 4.195050 15 N 1.461810 2.507729 3.869989 4.988148 6.247782 16 N 2.304025 2.965264 4.402268 5.358073 6.675962 17 N 3.351856 3.796176 5.206762 6.015701 7.345877 18 H 1.088789 2.161379 2.822184 4.149177 5.140903 19 H 1.096516 2.148567 2.870944 4.180159 5.195310 6 7 8 9 10 6 C 0.000000 7 C 1.391942 0.000000 8 C 2.409925 1.389903 0.000000 9 H 3.382636 2.134147 1.082087 0.000000 10 H 2.150551 1.082843 2.144514 2.449847 0.000000 11 H 1.083332 2.148637 3.390917 4.273199 2.476884 12 H 2.152057 3.395607 3.870388 4.952303 4.291359 13 H 3.394074 3.866233 3.391209 4.294850 4.949066 14 O 5.013781 4.790302 3.637241 3.984112 5.743528 15 N 6.591250 5.802649 4.413951 4.030602 6.424490 16 N 7.160859 6.487660 5.118574 4.843137 7.174737 17 N 7.928251 7.343905 6.010953 5.799301 8.063210 18 H 5.146686 4.162294 2.842827 2.287052 4.642649 19 H 5.231287 4.267940 2.946007 2.417496 4.763095 11 12 13 14 15 11 H 0.000000 12 H 2.478340 0.000000 13 H 4.290272 2.481197 0.000000 14 O 6.075132 4.847649 2.478193 0.000000 15 N 7.660777 7.129988 5.047957 2.745673 0.000000 16 N 8.237333 7.477644 5.245447 2.832240 1.231986 17 N 8.995994 8.068684 5.769339 3.423485 2.356069 18 H 6.153959 6.144530 4.607583 3.118946 2.050249 19 H 6.243799 6.189365 4.608223 3.060269 2.121141 16 17 18 19 16 N 0.000000 17 N 1.129421 0.000000 18 H 3.162120 4.271113 0.000000 19 H 2.641331 3.523857 1.758377 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 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 1.431282 1.018310 -0.242934 2 6 0 0.565748 -0.246053 -0.237404 3 6 0 -0.908576 -0.085010 -0.080442 4 6 0 -1.707395 -1.236232 -0.087072 5 6 0 -3.082857 -1.137147 0.054979 6 6 0 -3.678368 0.114205 0.209169 7 6 0 -2.893689 1.263843 0.219856 8 6 0 -1.514811 1.167100 0.074361 9 1 0 -0.923621 2.073348 0.085264 10 1 0 -3.354711 2.236216 0.340266 11 1 0 -4.753127 0.191954 0.320771 12 1 0 -3.693607 -2.031646 0.046565 13 1 0 -1.231091 -2.200564 -0.206066 14 8 0 1.086545 -1.337172 -0.362772 15 7 0 2.832912 0.770762 -0.576161 16 7 0 3.482317 0.065600 0.197666 17 7 0 4.198645 -0.543932 0.822915 18 1 0 1.062486 1.717648 -0.991519 19 1 0 1.336188 1.509310 0.732886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9925845 0.4596903 0.4123543 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.7870143875 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 19. 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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.431282 1.018310 -0.242934 2 C 2 1.9255 1.100 0.565748 -0.246053 -0.237404 3 C 3 1.9255 1.100 -0.908576 -0.085010 -0.080442 4 C 4 1.9255 1.100 -1.707395 -1.236232 -0.087072 5 C 5 1.9255 1.100 -3.082857 -1.137147 0.054979 6 C 6 1.9255 1.100 -3.678368 0.114205 0.209169 7 C 7 1.9255 1.100 -2.893689 1.263843 0.219856 8 C 8 1.9255 1.100 -1.514811 1.167100 0.074361 9 H 9 1.4430 1.100 -0.923621 2.073348 0.085264 10 H 10 1.4430 1.100 -3.354711 2.236216 0.340266 11 H 11 1.4430 1.100 -4.753127 0.191954 0.320771 12 H 12 1.4430 1.100 -3.693607 -2.031646 0.046565 13 H 13 1.4430 1.100 -1.231091 -2.200564 -0.206066 14 O 14 1.7500 1.100 1.086545 -1.337172 -0.362772 15 N 15 1.8300 1.100 2.832912 0.770762 -0.576161 16 N 16 1.8300 1.100 3.482317 0.065600 0.197666 17 N 17 1.8300 1.100 4.198645 -0.543932 0.822915 18 H 18 1.4430 1.100 1.062486 1.717648 -0.991519 19 H 19 1.4430 1.100 1.336188 1.509310 0.732886 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.75D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199631/Gau-618332.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999981 0.006079 0.000039 0.001010 Ang= 0.71 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 8639427. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1315 201. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1347 175. Error on total polarization charges = 0.01515 SCF Done: E(RB3LYP) = -548.646446130 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0039 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 0.001248007 -0.002261438 0.000590117 2 6 0.002420918 0.002985318 -0.001018183 3 6 -0.001334623 -0.000728892 0.000203208 4 6 -0.000036098 0.000014303 -0.000446961 5 6 -0.000058655 0.000016774 0.000094487 6 6 0.000121510 -0.000015692 -0.000133207 7 6 0.000014724 0.000101181 0.000130830 8 6 0.000131019 -0.000066740 -0.000177590 9 1 0.000113060 -0.000056634 0.000150798 10 1 0.000021504 0.000007231 0.000035600 11 1 0.000015919 -0.000018613 -0.000020414 12 1 0.000014549 -0.000010730 -0.000062269 13 1 0.000082343 -0.000010745 0.000131751 14 8 -0.001607718 -0.001040642 0.001184834 15 7 -0.003002152 -0.001487641 -0.000083574 16 7 0.003502186 0.002813406 -0.000120564 17 7 -0.000963677 -0.000723611 -0.000100402 18 1 -0.000300248 0.000187649 0.000034781 19 1 -0.000382568 0.000295517 -0.000393242 ------------------------------------------------------------------- Cartesian Forces: Max 0.003502186 RMS 0.001060103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003254467 RMS 0.000501385 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.32D-04 DEPred=-1.45D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D-01 3.7673D-01 Trust test= 9.08D-01 RLast= 1.26D-01 DXMaxT set to 3.77D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00696 0.00840 0.01046 0.01712 Eigenvalues --- 0.02111 0.02157 0.02179 0.02191 0.02203 Eigenvalues --- 0.02211 0.02217 0.02233 0.04879 0.05039 Eigenvalues --- 0.05892 0.06997 0.11828 0.13617 0.15621 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.21243 Eigenvalues --- 0.22001 0.22022 0.23528 0.24580 0.25000 Eigenvalues --- 0.25000 0.26751 0.28704 0.31412 0.33721 Eigenvalues --- 0.34849 0.35564 0.35587 0.35612 0.35666 Eigenvalues --- 0.35717 0.36216 0.42119 0.42631 0.46040 Eigenvalues --- 0.46472 0.47170 0.47735 0.79302 0.96290 Eigenvalues --- 1.49623 RFO step: Lambda=-2.49395369D-04 EMin= 2.78273782D-03 Quartic linear search produced a step of -0.08283. Iteration 1 RMS(Cart)= 0.03844885 RMS(Int)= 0.00053402 Iteration 2 RMS(Cart)= 0.00125694 RMS(Int)= 0.00028463 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00028463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89554 0.00007 0.00047 -0.00522 -0.00475 2.89078 R2 2.76242 0.00062 -0.00065 0.00913 0.00848 2.77090 R3 2.05751 -0.00004 0.00012 -0.00147 -0.00136 2.05616 R4 2.07211 -0.00028 0.00031 -0.00438 -0.00407 2.06805 R5 2.81829 -0.00085 0.00049 -0.00802 -0.00753 2.81076 R6 2.29700 0.00198 -0.00064 0.00929 0.00865 2.30565 R7 2.64796 -0.00022 -0.00025 0.00245 0.00220 2.65016 R8 2.64512 0.00033 -0.00011 0.00190 0.00179 2.64691 R9 2.61977 0.00008 -0.00002 0.00040 0.00038 2.62015 R10 2.04489 -0.00001 0.00003 -0.00039 -0.00036 2.04454 R11 2.63499 0.00004 -0.00014 0.00167 0.00154 2.63653 R12 2.04686 -0.00006 0.00002 -0.00042 -0.00040 2.04646 R13 2.63039 -0.00021 -0.00018 0.00164 0.00146 2.63185 R14 2.04720 0.00000 0.00003 -0.00038 -0.00035 2.04685 R15 2.62654 0.00006 -0.00002 0.00030 0.00029 2.62683 R16 2.04628 0.00000 0.00005 -0.00059 -0.00054 2.04573 R17 2.04485 -0.00015 0.00006 -0.00104 -0.00098 2.04387 R18 2.32812 -0.00325 0.00032 -0.00703 -0.00671 2.32140 R19 2.13430 0.00119 -0.00013 0.00227 0.00214 2.13643 A1 1.98527 -0.00037 0.00057 -0.00859 -0.00803 1.97724 A2 1.91894 -0.00007 -0.00003 -0.00142 -0.00147 1.91747 A3 1.89367 0.00077 -0.00020 0.00881 0.00861 1.90228 A4 1.85128 -0.00015 -0.00054 0.00240 0.00184 1.85312 A5 1.94104 -0.00021 0.00035 -0.00459 -0.00423 1.93681 A6 1.87012 0.00003 -0.00020 0.00384 0.00364 1.87376 A7 2.05974 0.00053 0.00030 -0.00156 -0.00277 2.05697 A8 2.09245 0.00002 0.00009 -0.00090 -0.00232 2.09013 A9 2.13098 -0.00054 -0.00041 0.00279 0.00086 2.13184 A10 2.06502 0.00006 -0.00038 0.00462 0.00424 2.06926 A11 2.13695 0.00012 0.00053 -0.00576 -0.00523 2.13171 A12 2.08121 -0.00018 -0.00015 0.00115 0.00099 2.08221 A13 2.10181 0.00008 0.00001 0.00022 0.00022 2.10203 A14 2.07344 0.00012 -0.00054 0.00704 0.00650 2.07995 A15 2.10793 -0.00020 0.00053 -0.00726 -0.00673 2.10120 A16 2.09348 0.00007 0.00013 -0.00129 -0.00116 2.09232 A17 2.09396 -0.00002 -0.00007 0.00080 0.00073 2.09469 A18 2.09574 -0.00005 -0.00006 0.00049 0.00043 2.09617 A19 2.09589 -0.00006 -0.00010 0.00083 0.00073 2.09662 A20 2.09382 0.00006 0.00009 -0.00080 -0.00071 2.09311 A21 2.09347 0.00001 0.00000 -0.00002 -0.00002 2.09345 A22 2.09551 0.00002 -0.00007 0.00097 0.00089 2.09640 A23 2.09730 -0.00006 -0.00005 0.00026 0.00021 2.09750 A24 2.09038 0.00003 0.00012 -0.00122 -0.00110 2.08928 A25 2.09845 0.00007 0.00019 -0.00186 -0.00168 2.09678 A26 2.11024 0.00009 -0.00018 0.00261 0.00243 2.11267 A27 2.07449 -0.00015 -0.00001 -0.00074 -0.00075 2.07373 A28 2.04785 -0.00082 -0.00038 0.00140 0.00102 2.04888 A29 3.25241 0.00044 0.00116 -0.00528 -0.00412 3.24829 A30 3.06063 -0.00004 0.00025 -0.00360 -0.00335 3.05727 D1 -3.00911 -0.00013 0.00282 -0.07397 -0.07110 -3.08021 D2 0.12872 0.00060 0.00489 0.02464 0.02944 0.15816 D3 -0.93606 -0.00062 0.00248 -0.07755 -0.07501 -1.01106 D4 2.20177 0.00011 0.00455 0.02106 0.02554 2.22731 D5 1.10399 -0.00018 0.00211 -0.06865 -0.06645 1.03753 D6 -2.04137 0.00054 0.00418 0.02997 0.03409 -2.00729 D7 -1.10978 -0.00037 0.00220 -0.03314 -0.03095 -1.14073 D8 3.06205 0.00005 0.00228 -0.02786 -0.02558 3.03646 D9 1.03456 0.00021 0.00265 -0.03145 -0.02879 1.00577 D10 3.13134 0.00033 0.00152 0.04131 0.04287 -3.10898 D11 -0.01233 0.00035 0.00140 0.04382 0.04526 0.03292 D12 -0.00640 -0.00041 -0.00059 -0.05960 -0.06023 -0.06662 D13 3.13312 -0.00039 -0.00071 -0.05709 -0.05783 3.07528 D14 -3.14110 0.00003 -0.00013 0.00294 0.00282 -3.13828 D15 -0.00079 0.00003 -0.00007 0.00213 0.00207 0.00128 D16 0.00251 0.00001 -0.00001 0.00052 0.00051 0.00302 D17 -3.14037 0.00001 0.00005 -0.00029 -0.00024 -3.14061 D18 -3.13928 -0.00006 0.00010 -0.00372 -0.00362 3.14029 D19 0.00005 -0.00004 0.00015 -0.00375 -0.00360 -0.00355 D20 0.00021 -0.00004 -0.00002 -0.00119 -0.00121 -0.00100 D21 3.13954 -0.00002 0.00003 -0.00121 -0.00118 3.13836 D22 -0.00294 0.00001 0.00002 0.00015 0.00018 -0.00277 D23 3.13917 0.00001 0.00004 -0.00019 -0.00015 3.13902 D24 3.13996 0.00001 -0.00004 0.00096 0.00092 3.14088 D25 -0.00111 0.00001 -0.00002 0.00062 0.00060 -0.00051 D26 0.00065 -0.00001 -0.00000 -0.00015 -0.00016 0.00049 D27 -3.14098 -0.00000 0.00000 -0.00002 -0.00002 -3.14100 D28 -3.14147 -0.00000 -0.00002 0.00019 0.00017 -3.14130 D29 0.00009 0.00000 -0.00002 0.00032 0.00031 0.00040 D30 0.00206 -0.00002 -0.00003 -0.00051 -0.00054 0.00152 D31 -3.14078 0.00000 -0.00002 0.00035 0.00033 -3.14045 D32 -3.13949 -0.00002 -0.00003 -0.00065 -0.00068 -3.14018 D33 0.00085 -0.00000 -0.00002 0.00021 0.00019 0.00104 D34 -0.00248 0.00004 0.00004 0.00119 0.00123 -0.00125 D35 3.14132 0.00003 -0.00001 0.00121 0.00121 -3.14066 D36 3.14036 0.00002 0.00003 0.00033 0.00036 3.14071 D37 0.00098 0.00000 -0.00002 0.00035 0.00033 0.00131 Item Value Threshold Converged? Maximum Force 0.003254 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.154026 0.001800 NO RMS Displacement 0.038571 0.001200 NO Predicted change in Energy=-1.287457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002658 0.059854 0.014491 2 6 0 -0.007449 0.089846 1.543900 3 6 0 1.301363 0.038570 2.248677 4 6 0 1.307642 0.025078 3.651002 5 6 0 2.505643 -0.018377 4.347674 6 6 0 3.713994 -0.052287 3.651044 7 6 0 3.718522 -0.041969 2.258373 8 6 0 2.519061 0.003986 1.557346 9 1 0 2.547049 0.010282 0.476160 10 1 0 4.655594 -0.069328 1.717010 11 1 0 4.650278 -0.086801 4.194541 12 1 0 2.502619 -0.026142 5.430582 13 1 0 0.365830 0.050926 4.182864 14 8 0 -1.069473 0.051548 2.143299 15 7 0 -1.332049 0.197341 -0.576849 16 7 0 -2.137649 -0.706721 -0.370141 17 7 0 -2.970881 -1.464673 -0.273296 18 1 0 0.590693 0.891739 -0.367715 19 1 0 0.486283 -0.862941 -0.320452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529736 0.000000 3 C 2.584313 1.487390 0.000000 4 C 3.863729 2.484661 1.402404 0.000000 5 C 5.004750 3.766762 2.420603 1.386523 0.000000 6 C 5.197220 4.278948 2.792074 2.407596 1.395190 7 C 4.342006 3.796144 2.418520 2.785005 2.415949 8 C 2.952254 2.528005 1.400687 2.418962 2.790449 9 H 2.586410 2.769813 2.166646 3.408222 3.871841 10 H 4.956316 4.668969 3.397820 3.867560 3.397834 11 H 6.252574 5.362045 3.875221 3.388387 2.151183 12 H 5.965839 4.628195 3.401723 2.144177 1.082940 13 H 4.184173 2.665518 2.148593 1.081921 2.147269 14 O 2.383560 1.220098 2.373212 2.815057 4.200668 15 N 1.466298 2.502737 3.865704 4.987221 6.247026 16 N 2.305752 2.972511 4.386396 5.345573 6.655205 17 N 3.353944 3.807973 5.183836 5.993766 7.310092 18 H 1.088071 2.157563 2.842263 4.173153 5.170129 19 H 1.094363 2.151135 2.842095 4.151585 5.155822 6 7 8 9 10 6 C 0.000000 7 C 1.392716 0.000000 8 C 2.411348 1.390056 0.000000 9 H 3.383129 2.133392 1.081567 0.000000 10 H 2.151136 1.082556 2.143744 2.447858 0.000000 11 H 1.083147 2.149168 3.391920 4.273097 2.477598 12 H 2.152875 3.397290 3.873388 4.954755 4.292759 13 H 3.391709 3.866890 3.395873 4.301049 4.949441 14 O 5.016536 4.790290 3.636369 3.982498 5.742188 15 N 6.587863 5.796897 4.407179 4.023831 6.417536 16 N 7.130213 6.453349 5.089721 4.814220 7.135167 17 N 7.879266 7.292568 5.970568 5.760619 8.004463 18 H 5.176545 4.189446 2.865758 2.305736 4.668313 19 H 5.181511 4.215649 2.899978 2.375682 4.707889 11 12 13 14 15 11 H 0.000000 12 H 2.478692 0.000000 13 H 4.286676 2.475602 0.000000 14 O 6.078016 4.855111 2.493977 0.000000 15 N 7.657358 7.130487 5.055601 2.736678 0.000000 16 N 8.203448 7.459467 5.250837 2.834317 1.228433 17 N 8.941038 8.035098 5.769579 3.428442 2.353764 18 H 6.184816 6.173995 4.633066 3.125262 2.054961 19 H 6.190832 6.151441 4.596685 3.053970 2.120441 16 17 18 19 16 N 0.000000 17 N 1.130551 0.000000 18 H 3.162109 4.271581 0.000000 19 H 2.629048 3.509457 1.758419 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 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 1.427255 1.013756 -0.283652 2 6 0 0.560725 -0.246540 -0.313172 3 6 0 -0.904581 -0.087282 -0.113553 4 6 0 -1.707967 -1.236660 -0.098134 5 6 0 -3.078936 -1.133026 0.081176 6 6 0 -3.664866 0.121742 0.250876 7 6 0 -2.875508 1.269109 0.239842 8 6 0 -1.501099 1.168385 0.057879 9 1 0 -0.908103 2.072889 0.053784 10 1 0 -3.329152 2.243037 0.372498 11 1 0 -4.735721 0.203505 0.391561 12 1 0 -3.693152 -2.024894 0.089555 13 1 0 -1.244897 -2.205564 -0.229833 14 8 0 1.089402 -1.343125 -0.394670 15 7 0 2.840965 0.752126 -0.571752 16 7 0 3.465130 0.068270 0.235594 17 7 0 4.160834 -0.531673 0.894541 18 1 0 1.087473 1.713926 -1.044052 19 1 0 1.309701 1.504134 0.687605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9352102 0.4620412 0.4155810 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.0441292893 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 19. 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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.427255 1.013756 -0.283652 2 C 2 1.9255 1.100 0.560725 -0.246540 -0.313172 3 C 3 1.9255 1.100 -0.904581 -0.087282 -0.113553 4 C 4 1.9255 1.100 -1.707967 -1.236660 -0.098134 5 C 5 1.9255 1.100 -3.078936 -1.133026 0.081176 6 C 6 1.9255 1.100 -3.664866 0.121742 0.250876 7 C 7 1.9255 1.100 -2.875508 1.269109 0.239842 8 C 8 1.9255 1.100 -1.501099 1.168385 0.057879 9 H 9 1.4430 1.100 -0.908103 2.072889 0.053784 10 H 10 1.4430 1.100 -3.329152 2.243037 0.372498 11 H 11 1.4430 1.100 -4.735721 0.203505 0.391561 12 H 12 1.4430 1.100 -3.693152 -2.024894 0.089555 13 H 13 1.4430 1.100 -1.244897 -2.205564 -0.229833 14 O 14 1.7500 1.100 1.089402 -1.343125 -0.394670 15 N 15 1.8300 1.100 2.840965 0.752126 -0.571752 16 N 16 1.8300 1.100 3.465130 0.068270 0.235594 17 N 17 1.8300 1.100 4.160834 -0.531673 0.894541 18 H 18 1.4430 1.100 1.087473 1.713926 -1.044052 19 H 19 1.4430 1.100 1.309701 1.504134 0.687605 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.75D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199631/Gau-618332.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002129 0.000444 0.000731 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 8598747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1341 152. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1326 195. Error on total polarization charges = 0.01514 SCF Done: E(RB3LYP) = -548.646101254 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0040 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 -0.002451257 0.002633915 -0.000573380 2 6 -0.003448565 -0.010921900 0.002103707 3 6 -0.000073215 0.003197367 0.001078038 4 6 0.000564173 0.000272649 -0.000395005 5 6 0.000502568 -0.000205748 -0.001109985 6 6 -0.000368739 0.000045881 -0.000373410 7 6 -0.000216627 -0.000271229 0.000622918 8 6 0.000306166 0.000386753 0.001482332 9 1 -0.000022060 0.000183388 -0.000071508 10 1 0.000254270 -0.000037765 0.000046899 11 1 0.000163465 0.000024043 -0.000021623 12 1 -0.000006842 -0.000036373 0.000023849 13 1 -0.000411172 0.000059767 -0.000553098 14 8 0.003592146 0.003812514 -0.001298668 15 7 0.001279658 0.000908379 -0.000907387 16 7 -0.000131873 -0.000118696 0.001114889 17 7 0.000427384 0.000118506 -0.000417245 18 1 -0.000092184 0.000451045 -0.001064877 19 1 0.000132703 -0.000502495 0.000313555 ------------------------------------------------------------------- Cartesian Forces: Max 0.010921900 RMS 0.001882331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003885106 RMS 0.000871179 Search for a local minimum. Step number 3 out of a maximum of 96 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 1 2 3 DE= 3.45D-04 DEPred=-1.29D-04 R=-2.68D+00 Trust test=-2.68D+00 RLast= 1.78D-01 DXMaxT set to 1.88D-01 ITU= -1 1 0 Eigenvalues --- 0.00345 0.00793 0.00844 0.01710 0.02080 Eigenvalues --- 0.02156 0.02176 0.02191 0.02201 0.02211 Eigenvalues --- 0.02217 0.02233 0.03101 0.04928 0.05064 Eigenvalues --- 0.05890 0.06845 0.11611 0.13764 0.15122 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.20301 Eigenvalues --- 0.22002 0.22025 0.23545 0.24151 0.24917 Eigenvalues --- 0.25047 0.27058 0.28010 0.30789 0.33659 Eigenvalues --- 0.34887 0.35494 0.35576 0.35609 0.35643 Eigenvalues --- 0.35718 0.35892 0.42109 0.42651 0.45952 Eigenvalues --- 0.46547 0.47201 0.47734 0.73416 0.96402 Eigenvalues --- 1.49191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.74069832D-04. DidBck=T Rises=T En-DIIS coefs: 0.35629 0.64371 Iteration 1 RMS(Cart)= 0.03953665 RMS(Int)= 0.00045217 Iteration 2 RMS(Cart)= 0.00122399 RMS(Int)= 0.00001476 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89078 0.00147 0.00306 0.00043 0.00349 2.89427 R2 2.77090 -0.00127 -0.00546 0.00152 -0.00393 2.76697 R3 2.05616 0.00067 0.00087 0.00012 0.00099 2.05715 R4 2.06805 0.00039 0.00262 -0.00085 0.00177 2.06981 R5 2.81076 0.00082 0.00485 -0.00209 0.00276 2.81352 R6 2.30565 -0.00389 -0.00557 0.00165 -0.00392 2.30173 R7 2.65016 -0.00133 -0.00142 -0.00052 -0.00194 2.64822 R8 2.64691 -0.00011 -0.00115 0.00064 -0.00051 2.64640 R9 2.62015 -0.00005 -0.00024 0.00011 -0.00013 2.62002 R10 2.04454 0.00010 0.00023 -0.00001 0.00022 2.04476 R11 2.63653 -0.00064 -0.00099 -0.00001 -0.00100 2.63553 R12 2.04646 0.00002 0.00026 -0.00014 0.00011 2.04657 R13 2.63185 -0.00109 -0.00094 -0.00050 -0.00144 2.63041 R14 2.04685 0.00013 0.00022 0.00003 0.00025 2.04710 R15 2.62683 -0.00006 -0.00019 0.00010 -0.00009 2.62674 R16 2.04573 0.00020 0.00035 0.00003 0.00038 2.04611 R17 2.04387 0.00007 0.00063 -0.00034 0.00029 2.04416 R18 2.32140 -0.00007 0.00432 -0.00308 0.00124 2.32264 R19 2.13643 -0.00043 -0.00138 0.00071 -0.00066 2.13577 A1 1.97724 0.00092 0.00517 -0.00158 0.00359 1.98083 A2 1.91747 0.00087 0.00095 0.00012 0.00108 1.91855 A3 1.90228 -0.00088 -0.00554 0.00430 -0.00124 1.90104 A4 1.85312 -0.00121 -0.00118 -0.00379 -0.00497 1.84815 A5 1.93681 0.00019 0.00272 -0.00065 0.00206 1.93887 A6 1.87376 0.00009 -0.00234 0.00155 -0.00078 1.87297 A7 2.05697 0.00179 0.00179 0.00289 0.00460 2.06157 A8 2.09013 -0.00006 0.00150 0.00032 0.00174 2.09187 A9 2.13184 -0.00146 -0.00055 -0.00156 -0.00218 2.12966 A10 2.06926 -0.00076 -0.00273 0.00018 -0.00255 2.06671 A11 2.13171 0.00138 0.00337 0.00058 0.00395 2.13566 A12 2.08221 -0.00063 -0.00064 -0.00076 -0.00140 2.08081 A13 2.10203 0.00015 -0.00014 0.00032 0.00018 2.10221 A14 2.07995 -0.00078 -0.00419 0.00051 -0.00367 2.07627 A15 2.10120 0.00063 0.00433 -0.00083 0.00350 2.10470 A16 2.09232 0.00040 0.00074 0.00032 0.00106 2.09338 A17 2.09469 -0.00021 -0.00047 -0.00010 -0.00057 2.09412 A18 2.09617 -0.00019 -0.00028 -0.00022 -0.00049 2.09568 A19 2.09662 -0.00031 -0.00047 -0.00037 -0.00084 2.09578 A20 2.09311 0.00026 0.00046 0.00035 0.00080 2.09391 A21 2.09345 0.00006 0.00001 0.00003 0.00004 2.09349 A22 2.09640 -0.00015 -0.00057 0.00007 -0.00051 2.09590 A23 2.09750 -0.00010 -0.00013 -0.00030 -0.00044 2.09707 A24 2.08928 0.00025 0.00071 0.00024 0.00095 2.09022 A25 2.09678 0.00054 0.00108 0.00043 0.00151 2.09829 A26 2.11267 -0.00030 -0.00156 0.00041 -0.00115 2.11152 A27 2.07373 -0.00024 0.00048 -0.00084 -0.00036 2.07338 A28 2.04888 -0.00123 -0.00066 -0.00267 -0.00333 2.04554 A29 3.24829 0.00070 0.00265 0.00725 0.00990 3.25819 A30 3.05727 0.00056 0.00216 0.00132 0.00348 3.06075 D1 -3.08021 0.00193 0.04577 0.02859 0.07439 -3.00582 D2 0.15816 -0.00110 -0.01895 0.01003 -0.00893 0.14923 D3 -1.01106 0.00159 0.04828 0.02286 0.07115 -0.93991 D4 2.22731 -0.00144 -0.01644 0.00430 -0.01216 2.21515 D5 1.03753 0.00170 0.04278 0.02732 0.07010 1.10763 D6 -2.00729 -0.00134 -0.02194 0.00876 -0.01321 -2.02050 D7 -1.14073 0.00044 0.01992 -0.00750 0.01242 -1.12831 D8 3.03646 -0.00038 0.01647 -0.00416 0.01231 3.04877 D9 1.00577 0.00010 0.01853 -0.00351 0.01502 1.02079 D10 -3.10898 -0.00143 -0.02759 -0.00948 -0.03705 3.13716 D11 0.03292 -0.00144 -0.02913 -0.00861 -0.03772 -0.00480 D12 -0.06662 0.00176 0.03877 0.00967 0.04841 -0.01821 D13 3.07528 0.00175 0.03723 0.01054 0.04774 3.12303 D14 -3.13828 -0.00020 -0.00181 -0.00052 -0.00234 -3.14062 D15 0.00128 -0.00009 -0.00133 0.00029 -0.00105 0.00023 D16 0.00302 -0.00019 -0.00033 -0.00137 -0.00169 0.00132 D17 -3.14061 -0.00007 0.00016 -0.00056 -0.00040 -3.14101 D18 3.14029 0.00021 0.00233 -0.00011 0.00221 -3.14069 D19 -0.00355 0.00014 0.00231 -0.00044 0.00188 -0.00167 D20 -0.00100 0.00020 0.00078 0.00076 0.00154 0.00054 D21 3.13836 0.00013 0.00076 0.00044 0.00120 3.13956 D22 -0.00277 0.00008 -0.00011 0.00102 0.00090 -0.00186 D23 3.13902 0.00008 0.00010 0.00087 0.00097 3.13999 D24 3.14088 -0.00003 -0.00059 0.00019 -0.00040 3.14048 D25 -0.00051 -0.00003 -0.00039 0.00005 -0.00034 -0.00085 D26 0.00049 0.00001 0.00010 -0.00006 0.00004 0.00053 D27 -3.14100 -0.00002 0.00001 -0.00015 -0.00014 -3.14113 D28 -3.14130 0.00001 -0.00011 0.00009 -0.00002 -3.14132 D29 0.00040 -0.00002 -0.00020 -0.00000 -0.00020 0.00020 D30 0.00152 0.00000 0.00035 -0.00054 -0.00019 0.00133 D31 -3.14045 -0.00003 -0.00021 -0.00011 -0.00033 -3.14078 D32 -3.14018 0.00003 0.00044 -0.00045 -0.00001 -3.14019 D33 0.00104 -0.00000 -0.00012 -0.00002 -0.00015 0.00089 D34 -0.00125 -0.00011 -0.00079 0.00018 -0.00061 -0.00187 D35 -3.14066 -0.00004 -0.00078 0.00050 -0.00028 -3.14094 D36 3.14071 -0.00008 -0.00023 -0.00025 -0.00048 3.14024 D37 0.00131 -0.00001 -0.00022 0.00007 -0.00015 0.00116 Item Value Threshold Converged? Maximum Force 0.003885 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.153674 0.001800 NO RMS Displacement 0.039339 0.001200 NO Predicted change in Energy=-3.969023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000667 0.028112 0.012274 2 6 0 -0.002986 0.021141 1.543835 3 6 0 1.308405 0.006244 2.248613 4 6 0 1.312320 0.005269 3.649984 5 6 0 2.509468 -0.007200 4.349228 6 6 0 3.719985 -0.021127 3.656740 7 6 0 3.727480 -0.021878 2.264807 8 6 0 2.528606 -0.007149 1.561524 9 1 0 2.558776 -0.008656 0.480225 10 1 0 4.666573 -0.033448 1.725982 11 1 0 4.655637 -0.031305 4.202585 12 1 0 2.503749 -0.006362 5.432212 13 1 0 0.367120 0.015096 4.176582 14 8 0 -1.060788 0.013576 2.147636 15 7 0 -1.326753 0.224377 -0.573701 16 7 0 -2.164187 -0.652911 -0.374376 17 7 0 -3.023067 -1.383353 -0.296078 18 1 0 0.612566 0.850802 -0.353511 19 1 0 0.456156 -0.901300 -0.346053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531581 0.000000 3 C 2.590728 1.488852 0.000000 4 C 3.867026 2.483173 1.401377 0.000000 5 C 5.010439 3.766092 2.419775 1.386456 0.000000 6 C 5.207484 4.280966 2.792720 2.407819 1.394663 7 C 4.354945 3.799740 2.419293 2.784323 2.414245 8 C 2.965113 2.531811 1.400415 2.416852 2.787770 9 H 2.600818 2.773946 2.165836 3.406057 3.869317 10 H 4.971042 4.673428 3.398824 3.867078 3.396352 11 H 6.263464 5.364184 3.876000 3.388875 2.151308 12 H 5.970120 4.626440 3.400633 2.143822 1.082999 13 H 4.180421 2.658641 2.145498 1.082038 2.149409 14 O 2.384673 1.218022 2.371355 2.808694 4.194540 15 N 1.464216 2.505518 3.867441 4.985201 6.245434 16 N 2.302147 2.967266 4.401528 5.358617 6.676258 17 N 3.351161 3.805099 5.212302 6.024555 7.354020 18 H 1.088595 2.160361 2.822857 4.151211 5.142971 19 H 1.095297 2.152530 2.877891 4.186072 5.202035 6 7 8 9 10 6 C 0.000000 7 C 1.391954 0.000000 8 C 2.410293 1.390008 0.000000 9 H 3.382131 2.133255 1.081721 0.000000 10 H 2.150350 1.082756 2.144444 2.448536 0.000000 11 H 1.083280 2.148616 3.391173 4.272389 2.476628 12 H 2.152149 3.395617 3.870768 4.952293 4.291233 13 H 3.393119 3.866300 3.392794 4.297323 4.949050 14 O 5.013421 4.789833 3.636991 3.985223 5.743053 15 N 6.589876 5.801986 4.413228 4.032667 6.424559 16 N 7.160483 6.486542 5.117325 4.842704 7.173180 17 N 7.934052 7.347220 6.013792 5.800812 8.064833 18 H 5.147662 4.161712 2.841592 2.285064 4.641246 19 H 5.239240 4.276861 2.955234 2.429107 4.772222 11 12 13 14 15 11 H 0.000000 12 H 2.478553 0.000000 13 H 4.288847 2.478357 0.000000 14 O 6.074730 4.847139 2.481037 0.000000 15 N 7.659456 7.127199 5.047592 2.742416 0.000000 16 N 8.236805 7.478242 5.250234 2.832355 1.229088 17 N 9.001583 8.078063 5.783919 3.431281 2.353582 18 H 6.154880 6.147023 4.613067 3.123587 2.049841 19 H 6.251611 6.195312 4.615402 3.058856 2.120786 16 17 18 19 16 N 0.000000 17 N 1.130200 0.000000 18 H 3.157838 4.267619 0.000000 19 H 2.632241 3.512814 1.759086 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 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 1.430767 1.016391 -0.239612 2 6 0 0.563150 -0.245741 -0.240862 3 6 0 -0.908515 -0.085760 -0.081838 4 6 0 -1.708799 -1.236139 -0.087533 5 6 0 -3.084137 -1.135960 0.056232 6 6 0 -3.678588 0.116265 0.210007 7 6 0 -2.892846 1.265208 0.218655 8 6 0 -1.514001 1.167531 0.072471 9 1 0 -0.923433 2.073755 0.082851 10 1 0 -3.353023 2.237926 0.338720 11 1 0 -4.753093 0.195075 0.322801 12 1 0 -3.695593 -2.029806 0.049264 13 1 0 -1.236515 -2.202370 -0.206492 14 8 0 1.085132 -1.340247 -0.355621 15 7 0 2.831663 0.762030 -0.581254 16 7 0 3.481698 0.065269 0.195043 17 7 0 4.204924 -0.534046 0.823628 18 1 0 1.064705 1.718953 -0.986233 19 1 0 1.345714 1.504895 0.737018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9966272 0.4594370 0.4122262 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.7782473419 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 19. 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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.430767 1.016391 -0.239612 2 C 2 1.9255 1.100 0.563150 -0.245741 -0.240862 3 C 3 1.9255 1.100 -0.908515 -0.085760 -0.081838 4 C 4 1.9255 1.100 -1.708799 -1.236139 -0.087533 5 C 5 1.9255 1.100 -3.084137 -1.135960 0.056232 6 C 6 1.9255 1.100 -3.678588 0.116265 0.210007 7 C 7 1.9255 1.100 -2.892846 1.265208 0.218655 8 C 8 1.9255 1.100 -1.514001 1.167531 0.072471 9 H 9 1.4430 1.100 -0.923433 2.073755 0.082851 10 H 10 1.4430 1.100 -3.353023 2.237926 0.338720 11 H 11 1.4430 1.100 -4.753093 0.195075 0.322801 12 H 12 1.4430 1.100 -3.695593 -2.029806 0.049264 13 H 13 1.4430 1.100 -1.236515 -2.202370 -0.206492 14 O 14 1.7500 1.100 1.085132 -1.340247 -0.355621 15 N 15 1.8300 1.100 2.831663 0.762030 -0.581254 16 N 16 1.8300 1.100 3.481698 0.065269 0.195043 17 N 17 1.8300 1.100 4.204924 -0.534046 0.823628 18 H 18 1.4430 1.100 1.064705 1.718953 -0.986233 19 H 19 1.4430 1.100 1.345714 1.504895 0.737018 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199631/Gau-618332.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001011 -0.000547 -0.000644 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 8649612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 995 647. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1222 1. Error on total polarization charges = 0.01515 SCF Done: E(RB3LYP) = -548.646488306 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0039 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 -0.000382026 0.000099011 0.000056854 2 6 -0.000900917 0.000172994 0.000743460 3 6 -0.000175753 0.000070950 0.000188893 4 6 0.000218321 -0.000050896 -0.000030954 5 6 0.000150606 0.000009230 -0.000345250 6 6 -0.000122884 0.000006446 -0.000071724 7 6 -0.000093486 -0.000034104 0.000124757 8 6 0.000120694 -0.000022375 0.000488335 9 1 -0.000061637 -0.000009278 -0.000092175 10 1 0.000069842 0.000007311 -0.000002479 11 1 0.000043317 -0.000002795 -0.000001622 12 1 -0.000014808 -0.000003790 0.000020741 13 1 -0.000110419 -0.000001135 -0.000172635 14 8 0.001120914 -0.000147169 -0.000631527 15 7 0.000319041 0.000250503 0.000133332 16 7 -0.000237436 -0.000108317 -0.000658432 17 7 -0.000053537 -0.000099339 0.000388953 18 1 0.000038303 0.000074672 -0.000091869 19 1 0.000071865 -0.000211920 -0.000046658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120914 RMS 0.000289339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001285885 RMS 0.000195576 Search for a local minimum. Step number 4 out of a maximum of 96 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 1 2 3 4 DE= -3.87D-04 DEPred=-3.97D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 3.1679D-01 4.6674D-01 Trust test= 9.75D-01 RLast= 1.56D-01 DXMaxT set to 3.17D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00340 0.00836 0.00878 0.01715 0.02088 Eigenvalues --- 0.02157 0.02177 0.02191 0.02203 0.02211 Eigenvalues --- 0.02217 0.02233 0.03331 0.04905 0.05617 Eigenvalues --- 0.05997 0.07303 0.11803 0.14222 0.15895 Eigenvalues --- 0.16000 0.16000 0.16009 0.16035 0.21513 Eigenvalues --- 0.22002 0.22048 0.23542 0.24310 0.24999 Eigenvalues --- 0.25107 0.27098 0.29403 0.30711 0.33805 Eigenvalues --- 0.34904 0.35571 0.35574 0.35622 0.35645 Eigenvalues --- 0.35719 0.35963 0.42128 0.42640 0.46082 Eigenvalues --- 0.46820 0.47279 0.47749 0.79840 0.98094 Eigenvalues --- 1.48722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.64853204D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30065 -0.08419 -0.21646 Iteration 1 RMS(Cart)= 0.00688110 RMS(Int)= 0.00003477 Iteration 2 RMS(Cart)= 0.00003725 RMS(Int)= 0.00001840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89427 0.00022 0.00002 0.00064 0.00066 2.89493 R2 2.76697 0.00004 0.00065 -0.00030 0.00035 2.76732 R3 2.05715 0.00011 0.00000 0.00028 0.00029 2.05743 R4 2.06981 0.00023 -0.00035 0.00081 0.00046 2.07027 R5 2.81352 0.00007 -0.00080 0.00073 -0.00007 2.81345 R6 2.30173 -0.00129 0.00069 -0.00160 -0.00091 2.30082 R7 2.64822 -0.00034 -0.00011 -0.00059 -0.00070 2.64752 R8 2.64640 -0.00008 0.00023 -0.00031 -0.00007 2.64633 R9 2.62002 -0.00004 0.00004 -0.00011 -0.00007 2.61995 R10 2.04476 0.00001 -0.00001 0.00002 0.00001 2.04477 R11 2.63553 -0.00018 0.00003 -0.00037 -0.00033 2.63520 R12 2.04657 0.00002 -0.00005 0.00009 0.00004 2.04661 R13 2.63041 -0.00026 -0.00012 -0.00040 -0.00052 2.62989 R14 2.04710 0.00004 -0.00000 0.00009 0.00009 2.04719 R15 2.62674 -0.00007 0.00004 -0.00016 -0.00012 2.62661 R16 2.04611 0.00006 -0.00000 0.00016 0.00015 2.04626 R17 2.04416 0.00009 -0.00013 0.00031 0.00019 2.04434 R18 2.32264 0.00031 -0.00108 0.00104 -0.00004 2.32260 R19 2.13577 0.00013 0.00026 -0.00009 0.00017 2.13594 A1 1.98083 0.00023 -0.00066 0.00138 0.00072 1.98155 A2 1.91855 0.00003 0.00001 0.00058 0.00058 1.91913 A3 1.90104 -0.00011 0.00149 -0.00176 -0.00027 1.90077 A4 1.84815 -0.00013 -0.00109 0.00022 -0.00088 1.84727 A5 1.93887 -0.00004 -0.00030 0.00000 -0.00029 1.93858 A6 1.87297 0.00002 0.00055 -0.00043 0.00012 1.87309 A7 2.06157 0.00030 0.00078 0.00062 0.00131 2.06288 A8 2.09187 -0.00014 0.00002 -0.00050 -0.00058 2.09129 A9 2.12966 -0.00016 -0.00047 -0.00017 -0.00074 2.12892 A10 2.06671 -0.00003 0.00015 -0.00017 -0.00002 2.06669 A11 2.13566 0.00020 0.00005 0.00065 0.00070 2.13636 A12 2.08081 -0.00016 -0.00020 -0.00047 -0.00068 2.08013 A13 2.10221 0.00003 0.00010 0.00001 0.00011 2.10233 A14 2.07627 -0.00022 0.00030 -0.00140 -0.00109 2.07518 A15 2.10470 0.00019 -0.00040 0.00138 0.00098 2.10568 A16 2.09338 0.00011 0.00007 0.00038 0.00045 2.09383 A17 2.09412 -0.00007 -0.00001 -0.00030 -0.00031 2.09381 A18 2.09568 -0.00004 -0.00006 -0.00008 -0.00014 2.09554 A19 2.09578 -0.00008 -0.00010 -0.00027 -0.00037 2.09541 A20 2.09391 0.00006 0.00009 0.00023 0.00032 2.09423 A21 2.09349 0.00002 0.00001 0.00004 0.00005 2.09354 A22 2.09590 -0.00006 0.00004 -0.00025 -0.00021 2.09568 A23 2.09707 -0.00001 -0.00009 -0.00002 -0.00010 2.09696 A24 2.09022 0.00006 0.00005 0.00027 0.00031 2.09054 A25 2.09829 0.00017 0.00009 0.00061 0.00070 2.09898 A26 2.11152 -0.00015 0.00018 -0.00082 -0.00064 2.11088 A27 2.07338 -0.00002 -0.00027 0.00021 -0.00006 2.07332 A28 2.04554 -0.00001 -0.00078 0.00057 -0.00021 2.04534 A29 3.25819 -0.00081 0.00208 -0.01661 -0.01453 3.24366 A30 3.06075 -0.00009 0.00032 -0.00174 -0.00142 3.05933 D1 -3.00582 -0.00001 0.00697 0.00225 0.00922 -2.99660 D2 0.14923 0.00007 0.00369 0.00635 0.01004 0.15927 D3 -0.93991 -0.00000 0.00516 0.00382 0.00898 -0.93093 D4 2.21515 0.00008 0.00187 0.00792 0.00979 2.22493 D5 1.10763 -0.00003 0.00669 0.00260 0.00930 1.11693 D6 -2.02050 0.00006 0.00341 0.00670 0.01011 -2.01039 D7 -1.12831 0.00005 -0.00296 0.00392 0.00096 -1.12735 D8 3.04877 -0.00003 -0.00184 0.00225 0.00041 3.04918 D9 1.02079 0.00004 -0.00172 0.00263 0.00091 1.02170 D10 3.13716 0.00005 -0.00186 0.00271 0.00085 3.13801 D11 -0.00480 0.00002 -0.00154 0.00094 -0.00060 -0.00540 D12 -0.01821 -0.00003 0.00152 -0.00149 0.00002 -0.01818 D13 3.12303 -0.00006 0.00184 -0.00326 -0.00143 3.12160 D14 -3.14062 -0.00001 -0.00009 -0.00060 -0.00070 -3.14131 D15 0.00023 -0.00001 0.00013 -0.00091 -0.00078 -0.00054 D16 0.00132 0.00002 -0.00040 0.00111 0.00071 0.00203 D17 -3.14101 0.00002 -0.00017 0.00080 0.00063 -3.14038 D18 -3.14069 0.00002 -0.00012 0.00116 0.00104 -3.13965 D19 -0.00167 0.00001 -0.00021 0.00095 0.00074 -0.00093 D20 0.00054 -0.00001 0.00020 -0.00063 -0.00043 0.00012 D21 3.13956 -0.00002 0.00011 -0.00083 -0.00072 3.13884 D22 -0.00186 -0.00001 0.00031 -0.00074 -0.00043 -0.00229 D23 3.13999 -0.00001 0.00026 -0.00046 -0.00020 3.13978 D24 3.14048 -0.00001 0.00008 -0.00042 -0.00034 3.14014 D25 -0.00085 -0.00000 0.00003 -0.00015 -0.00012 -0.00097 D26 0.00053 -0.00000 -0.00002 -0.00013 -0.00015 0.00038 D27 -3.14113 0.00000 -0.00004 0.00014 0.00010 -3.14103 D28 -3.14132 -0.00001 0.00003 -0.00040 -0.00037 3.14149 D29 0.00020 -0.00000 0.00001 -0.00013 -0.00012 0.00008 D30 0.00133 0.00001 -0.00017 0.00061 0.00043 0.00176 D31 -3.14078 0.00000 -0.00003 0.00016 0.00013 -3.14064 D32 -3.14019 0.00000 -0.00015 0.00033 0.00018 -3.14001 D33 0.00089 -0.00000 -0.00000 -0.00012 -0.00012 0.00077 D34 -0.00187 -0.00000 0.00008 -0.00022 -0.00014 -0.00201 D35 -3.14094 0.00000 0.00018 -0.00003 0.00015 -3.14079 D36 3.14024 0.00001 -0.00007 0.00022 0.00016 3.14040 D37 0.00116 0.00001 0.00003 0.00042 0.00045 0.00161 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.028008 0.001800 NO RMS Displacement 0.006886 0.001200 NO Predicted change in Energy=-8.164193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001343 0.023128 0.009787 2 6 0 -0.001520 0.015734 1.541698 3 6 0 1.309307 0.004722 2.247513 4 6 0 1.312054 0.002345 3.648516 5 6 0 2.508538 -0.007465 4.348867 6 6 0 3.719898 -0.017809 3.658147 7 6 0 3.728816 -0.017830 2.266497 8 6 0 2.530538 -0.005423 1.562280 9 1 0 2.561650 -0.006451 0.480909 10 1 0 4.668610 -0.026744 1.728684 11 1 0 4.655028 -0.026002 4.205013 12 1 0 2.501457 -0.007540 5.431863 13 1 0 0.365810 0.009069 4.173301 14 8 0 -1.058916 0.003867 2.145172 15 7 0 -1.324919 0.227644 -0.576455 16 7 0 -2.167864 -0.644159 -0.376432 17 7 0 -3.028935 -1.370146 -0.281256 18 1 0 0.617818 0.842266 -0.356740 19 1 0 0.451017 -0.909276 -0.348854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531931 0.000000 3 C 2.592012 1.488813 0.000000 4 C 3.867653 2.482808 1.401008 0.000000 5 C 5.011444 3.765783 2.419502 1.386420 0.000000 6 C 5.209593 4.281288 2.793089 2.407947 1.394487 7 C 4.357576 3.800245 2.419688 2.784084 2.413597 8 C 2.967806 2.532229 1.400375 2.416018 2.786674 9 H 2.603460 2.774096 2.165497 3.405188 3.868323 10 H 4.973980 4.674064 3.399277 3.866919 3.395827 11 H 6.265710 5.364553 3.876416 3.389096 2.151385 12 H 5.970796 4.625885 3.400214 2.143619 1.083019 13 H 4.179459 2.657124 2.144496 1.082045 2.149972 14 O 2.384196 1.217542 2.370434 2.807409 4.193224 15 N 1.464404 2.506564 3.868286 4.985456 6.245756 16 N 2.302150 2.967781 4.404185 5.359851 6.678515 17 N 3.347911 3.795928 5.206273 6.014236 7.345648 18 H 1.088747 2.161204 2.821661 4.150844 5.141946 19 H 1.095540 2.152817 2.883258 4.189440 5.207230 6 7 8 9 10 6 C 0.000000 7 C 1.391679 0.000000 8 C 2.409853 1.389945 0.000000 9 H 3.381791 2.133244 1.081819 0.000000 10 H 2.150107 1.082836 2.144644 2.448802 0.000000 11 H 1.083328 2.148437 3.390859 4.272185 2.476366 12 H 2.151922 3.395004 3.869692 4.951320 4.290740 13 H 3.393525 3.866061 3.391708 4.296011 4.948890 14 O 5.012647 4.789318 3.636486 3.984769 5.742730 15 N 6.591076 5.803695 4.415094 4.034630 6.426567 16 N 7.164906 6.492164 5.122652 4.848712 7.179839 17 N 7.930603 7.347585 6.014053 5.804757 8.068258 18 H 5.146062 4.159261 2.838964 2.280452 4.638220 19 H 5.247509 4.287039 2.965433 2.440978 4.783630 11 12 13 14 15 11 H 0.000000 12 H 2.478583 0.000000 13 H 4.289479 2.478959 0.000000 14 O 6.073961 4.845484 2.478544 0.000000 15 N 7.660715 7.127155 5.046437 2.743736 0.000000 16 N 8.241578 7.479580 5.248455 2.829874 1.229067 17 N 8.998702 8.067320 5.767982 3.414153 2.354516 18 H 6.153256 6.146396 4.612916 3.126326 2.049454 19 H 6.260319 6.199526 4.615247 3.055143 2.120929 16 17 18 19 16 N 0.000000 17 N 1.130292 0.000000 18 H 3.157509 4.266060 0.000000 19 H 2.632410 3.510988 1.759484 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 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 1.431681 1.020482 -0.229540 2 6 0 0.564134 -0.242113 -0.235061 3 6 0 -0.908230 -0.084567 -0.080508 4 6 0 -1.706421 -1.235929 -0.089302 5 6 0 -3.082255 -1.138271 0.051070 6 6 0 -3.679699 0.112306 0.205056 7 6 0 -2.896151 1.262379 0.217485 8 6 0 -1.516883 1.167075 0.074360 9 1 0 -0.927725 2.074294 0.087779 10 1 0 -3.358475 2.234132 0.337848 11 1 0 -4.754670 0.189010 0.315292 12 1 0 -3.691896 -2.033355 0.041472 13 1 0 -1.231222 -2.200756 -0.208119 14 8 0 1.087196 -1.335684 -0.348720 15 7 0 2.831468 0.769677 -0.579068 16 7 0 3.485050 0.067525 0.189320 17 7 0 4.200042 -0.548157 0.811639 18 1 0 1.062666 1.728179 -0.970055 19 1 0 1.350787 1.502478 0.750941 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0025221 0.4596400 0.4121262 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.8445309713 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 19. 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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.431681 1.020482 -0.229540 2 C 2 1.9255 1.100 0.564134 -0.242113 -0.235061 3 C 3 1.9255 1.100 -0.908230 -0.084567 -0.080508 4 C 4 1.9255 1.100 -1.706421 -1.235929 -0.089302 5 C 5 1.9255 1.100 -3.082255 -1.138271 0.051070 6 C 6 1.9255 1.100 -3.679699 0.112306 0.205056 7 C 7 1.9255 1.100 -2.896151 1.262379 0.217485 8 C 8 1.9255 1.100 -1.516883 1.167075 0.074360 9 H 9 1.4430 1.100 -0.927725 2.074294 0.087779 10 H 10 1.4430 1.100 -3.358475 2.234132 0.337848 11 H 11 1.4430 1.100 -4.754670 0.189010 0.315292 12 H 12 1.4430 1.100 -3.691896 -2.033355 0.041472 13 H 13 1.4430 1.100 -1.231222 -2.200756 -0.208119 14 O 14 1.7500 1.100 1.087196 -1.335684 -0.348720 15 N 15 1.8300 1.100 2.831468 0.769677 -0.579068 16 N 16 1.8300 1.100 3.485050 0.067525 0.189320 17 N 17 1.8300 1.100 4.200042 -0.548157 0.811639 18 H 18 1.4430 1.100 1.062666 1.728179 -0.970055 19 H 19 1.4430 1.100 1.350787 1.502478 0.750941 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199631/Gau-618332.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001625 0.000064 -0.000172 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 8680203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 970 681. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 995 763. Error on total polarization charges = 0.01515 SCF Done: E(RB3LYP) = -548.646484941 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0039 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 0.000012530 0.000149678 -0.000099536 2 6 -0.000574481 0.000106747 0.000298453 3 6 0.000131689 -0.000054476 -0.000043169 4 6 0.000064608 -0.000011731 0.000109741 5 6 0.000032373 0.000005050 -0.000074026 6 6 -0.000048244 -0.000008933 0.000039205 7 6 -0.000027011 -0.000004710 -0.000052846 8 6 0.000051786 -0.000022825 0.000101308 9 1 -0.000041019 0.000001240 -0.000056667 10 1 0.000000680 -0.000001052 -0.000013164 11 1 -0.000001507 0.000000455 0.000005651 12 1 -0.000012310 -0.000000706 0.000019602 13 1 -0.000041758 0.000002406 -0.000043887 14 8 0.000442362 -0.000029089 -0.000299921 15 7 -0.000170685 0.000061859 -0.000440956 16 7 -0.000028826 -0.000219877 0.001293641 17 7 0.000122988 0.000171802 -0.000749479 18 1 0.000005040 -0.000062924 -0.000029984 19 1 0.000081783 -0.000082915 0.000036034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293641 RMS 0.000244267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538968 RMS 0.000183618 Search for a local minimum. Step number 5 out of a maximum of 96 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 1 2 3 4 5 DE= 3.37D-06 DEPred=-8.16D-06 R=-4.12D-01 Trust test=-4.12D-01 RLast= 2.80D-02 DXMaxT set to 1.58D-01 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00345 0.00799 0.00853 0.01710 0.02088 Eigenvalues --- 0.02156 0.02177 0.02191 0.02204 0.02211 Eigenvalues --- 0.02217 0.02233 0.03502 0.04910 0.05904 Eigenvalues --- 0.06940 0.11643 0.14230 0.15486 0.15895 Eigenvalues --- 0.15990 0.16000 0.16004 0.16070 0.21303 Eigenvalues --- 0.21981 0.22032 0.23108 0.24062 0.24938 Eigenvalues --- 0.25007 0.26965 0.29213 0.30472 0.33795 Eigenvalues --- 0.34874 0.35517 0.35571 0.35607 0.35636 Eigenvalues --- 0.35720 0.35830 0.42138 0.42615 0.46097 Eigenvalues --- 0.46316 0.47187 0.47761 0.81285 0.96821 Eigenvalues --- 1.48251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.68563645D-05. EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34461 0.41441 0.00000 0.24098 Iteration 1 RMS(Cart)= 0.00387609 RMS(Int)= 0.00001537 Iteration 2 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89493 -0.00000 -0.00013 0.00022 0.00009 2.89502 R2 2.76732 0.00002 -0.00133 0.00112 -0.00021 2.76711 R3 2.05743 -0.00004 -0.00010 0.00010 -0.00000 2.05743 R4 2.07027 0.00009 0.00025 -0.00001 0.00025 2.07052 R5 2.81345 0.00008 0.00120 -0.00085 0.00035 2.81380 R6 2.30082 -0.00053 -0.00055 0.00005 -0.00049 2.30033 R7 2.64752 0.00002 0.00039 -0.00043 -0.00003 2.64749 R8 2.64633 -0.00004 -0.00026 0.00015 -0.00011 2.64622 R9 2.61995 -0.00004 -0.00002 -0.00003 -0.00004 2.61991 R10 2.04477 0.00003 0.00002 0.00001 0.00003 2.04480 R11 2.63520 -0.00003 0.00009 -0.00015 -0.00006 2.63513 R12 2.04661 0.00002 0.00005 -0.00001 0.00004 2.04665 R13 2.62989 0.00005 0.00034 -0.00032 0.00001 2.62990 R14 2.04719 0.00000 -0.00004 0.00005 0.00001 2.04720 R15 2.62661 -0.00005 0.00003 -0.00009 -0.00005 2.62656 R16 2.04626 0.00001 -0.00006 0.00008 0.00002 2.04629 R17 2.04434 0.00006 0.00004 0.00006 0.00010 2.04445 R18 2.32260 0.00006 0.00135 -0.00100 0.00034 2.32294 R19 2.13594 -0.00027 -0.00047 0.00033 -0.00013 2.13581 A1 1.98155 -0.00009 0.00060 -0.00043 0.00017 1.98172 A2 1.91913 0.00003 -0.00029 0.00039 0.00011 1.91924 A3 1.90077 -0.00002 -0.00160 0.00105 -0.00055 1.90022 A4 1.84727 0.00004 0.00133 -0.00103 0.00030 1.84757 A5 1.93858 0.00006 0.00072 -0.00049 0.00023 1.93881 A6 1.87309 -0.00003 -0.00077 0.00052 -0.00024 1.87285 A7 2.06288 -0.00006 -0.00130 0.00115 -0.00014 2.06274 A8 2.09129 -0.00002 0.00052 -0.00056 -0.00003 2.09126 A9 2.12892 0.00008 0.00080 -0.00066 0.00016 2.12907 A10 2.06669 -0.00001 -0.00039 0.00029 -0.00010 2.06659 A11 2.13636 -0.00001 -0.00015 0.00023 0.00008 2.13644 A12 2.08013 0.00002 0.00054 -0.00052 0.00003 2.08016 A13 2.10233 -0.00002 -0.00017 0.00012 -0.00005 2.10228 A14 2.07518 -0.00005 0.00003 -0.00036 -0.00033 2.07485 A15 2.10568 0.00007 0.00014 0.00024 0.00037 2.10605 A16 2.09383 -0.00000 -0.00027 0.00030 0.00003 2.09386 A17 2.09381 -0.00001 0.00016 -0.00022 -0.00005 2.09376 A18 2.09554 0.00001 0.00011 -0.00008 0.00003 2.09557 A19 2.09541 0.00001 0.00027 -0.00026 0.00001 2.09542 A20 2.09423 -0.00001 -0.00023 0.00022 -0.00002 2.09422 A21 2.09354 0.00000 -0.00004 0.00004 0.00001 2.09355 A22 2.09568 -0.00002 0.00005 -0.00011 -0.00006 2.09562 A23 2.09696 0.00002 0.00012 -0.00007 0.00005 2.09701 A24 2.09054 -0.00000 -0.00017 0.00018 0.00001 2.09055 A25 2.09898 0.00000 -0.00042 0.00046 0.00005 2.09903 A26 2.11088 -0.00005 0.00011 -0.00031 -0.00020 2.11068 A27 2.07332 0.00004 0.00030 -0.00015 0.00016 2.07348 A28 2.04534 0.00007 0.00069 -0.00045 0.00024 2.04558 A29 3.24366 0.00154 0.00813 0.00132 0.00945 3.25311 A30 3.05933 0.00024 0.00090 0.00068 0.00158 3.06091 D1 -2.99660 -0.00004 -0.00684 0.00340 -0.00344 -3.00004 D2 0.15927 -0.00001 -0.01152 0.00924 -0.00228 0.15699 D3 -0.93093 -0.00002 -0.00495 0.00207 -0.00288 -0.93381 D4 2.22493 0.00001 -0.00964 0.00792 -0.00171 2.22322 D5 1.11693 -0.00005 -0.00697 0.00354 -0.00343 1.11350 D6 -2.01039 -0.00002 -0.01166 0.00939 -0.00227 -2.01266 D7 -1.12735 -0.00007 0.00384 -0.00610 -0.00226 -1.12961 D8 3.04918 -0.00009 0.00293 -0.00563 -0.00269 3.04649 D9 1.02170 -0.00012 0.00272 -0.00541 -0.00269 1.01901 D10 3.13801 -0.00002 -0.00196 0.00132 -0.00064 3.13737 D11 -0.00540 -0.00002 -0.00142 0.00062 -0.00080 -0.00619 D12 -0.01818 -0.00005 0.00283 -0.00466 -0.00183 -0.02002 D13 3.12160 -0.00005 0.00337 -0.00535 -0.00199 3.11961 D14 -3.14131 0.00001 0.00034 -0.00029 0.00005 -3.14127 D15 -0.00054 -0.00001 0.00026 -0.00047 -0.00020 -0.00075 D16 0.00203 0.00000 -0.00018 0.00037 0.00019 0.00223 D17 -3.14038 -0.00001 -0.00026 0.00020 -0.00006 -3.14044 D18 -3.13965 -0.00000 -0.00034 0.00044 0.00010 -3.13955 D19 -0.00093 -0.00000 -0.00007 0.00017 0.00010 -0.00083 D20 0.00012 -0.00000 0.00020 -0.00025 -0.00005 0.00006 D21 3.13884 -0.00000 0.00047 -0.00053 -0.00006 3.13878 D22 -0.00229 -0.00001 0.00002 -0.00021 -0.00019 -0.00248 D23 3.13978 -0.00001 -0.00006 -0.00012 -0.00018 3.13960 D24 3.14014 0.00001 0.00010 -0.00003 0.00006 3.14020 D25 -0.00097 0.00001 0.00002 0.00006 0.00007 -0.00090 D26 0.00038 0.00000 0.00013 -0.00008 0.00005 0.00043 D27 -3.14103 -0.00000 -0.00003 0.00003 0.00000 -3.14103 D28 3.14149 0.00000 0.00021 -0.00017 0.00004 3.14153 D29 0.00008 0.00000 0.00005 -0.00006 -0.00000 0.00007 D30 0.00176 0.00000 -0.00011 0.00020 0.00009 0.00186 D31 -3.14064 -0.00000 -0.00009 0.00007 -0.00002 -3.14066 D32 -3.14001 0.00001 0.00005 0.00009 0.00014 -3.13987 D33 0.00077 0.00000 0.00007 -0.00004 0.00003 0.00080 D34 -0.00201 -0.00000 -0.00006 -0.00003 -0.00009 -0.00210 D35 -3.14079 -0.00000 -0.00032 0.00024 -0.00009 -3.14087 D36 3.14040 0.00000 -0.00008 0.00010 0.00002 3.14042 D37 0.00161 0.00000 -0.00034 0.00037 0.00003 0.00164 Item Value Threshold Converged? Maximum Force 0.001539 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.023180 0.001800 NO RMS Displacement 0.003874 0.001200 NO Predicted change in Energy=-8.426867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000057 0.025742 0.011471 2 6 0 -0.002141 0.018248 1.543429 3 6 0 1.309298 0.005890 2.248476 4 6 0 1.312821 0.004208 3.649461 5 6 0 2.509694 -0.006745 4.349084 6 6 0 3.720609 -0.019176 3.657688 7 6 0 3.728740 -0.020076 2.266027 8 6 0 2.530064 -0.006357 1.562568 9 1 0 2.560331 -0.008019 0.481119 10 1 0 4.668200 -0.030593 1.727638 11 1 0 4.656039 -0.028266 4.204038 12 1 0 2.503210 -0.006098 5.432102 13 1 0 0.366694 0.012614 4.174467 14 8 0 -1.059022 0.006161 2.147275 15 7 0 -1.326909 0.227017 -0.574277 16 7 0 -2.167243 -0.647999 -0.376188 17 7 0 -3.027116 -1.376823 -0.293523 18 1 0 0.614662 0.846033 -0.355420 19 1 0 0.451854 -0.905830 -0.346923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531977 0.000000 3 C 2.592102 1.488999 0.000000 4 C 3.867697 2.482880 1.400991 0.000000 5 C 5.011466 3.765852 2.419434 1.386397 0.000000 6 C 5.209633 4.281397 2.793014 2.407916 1.394453 7 C 4.357642 3.800406 2.419644 2.784087 2.413581 8 C 2.967902 2.532397 1.400317 2.415971 2.786590 9 H 2.603324 2.774068 2.165370 3.405117 3.868296 10 H 4.974036 4.674228 3.399239 3.866935 3.395835 11 H 6.265762 5.364667 3.876347 3.389059 2.151349 12 H 5.970813 4.625923 3.400154 2.143582 1.083039 13 H 4.179141 2.656772 2.144293 1.082062 2.150189 14 O 2.383998 1.217281 2.370481 2.807526 4.193311 15 N 1.464291 2.506646 3.868646 4.985758 6.246091 16 N 2.302369 2.969256 4.404858 5.361163 6.679307 17 N 3.350118 3.804088 5.213266 6.024070 7.354398 18 H 1.088745 2.161319 2.822877 4.151526 5.143027 19 H 1.095672 2.152547 2.881412 4.188140 5.205337 6 7 8 9 10 6 C 0.000000 7 C 1.391685 0.000000 8 C 2.409790 1.389916 0.000000 9 H 3.381857 2.133359 1.081874 0.000000 10 H 2.150152 1.082848 2.144636 2.448965 0.000000 11 H 1.083333 2.148450 3.390814 4.272298 2.476431 12 H 2.151925 3.395019 3.869628 4.951313 4.290786 13 H 3.393644 3.866079 3.391540 4.295729 4.948919 14 O 5.012670 4.789305 3.636423 3.984469 5.742692 15 N 6.591478 5.804134 4.415519 4.034816 6.427014 16 N 7.164801 6.491394 5.122028 4.847113 7.178479 17 N 7.936439 7.350758 6.017100 5.804589 8.069406 18 H 5.147866 4.161683 2.841480 2.283600 4.640988 19 H 5.244790 4.283695 2.962121 2.436676 4.779897 11 12 13 14 15 11 H 0.000000 12 H 2.478570 0.000000 13 H 4.289642 2.479253 0.000000 14 O 6.073992 4.845589 2.478349 0.000000 15 N 7.661145 7.127465 5.046270 2.743609 0.000000 16 N 8.241342 7.480736 5.250306 2.832657 1.229249 17 N 9.004306 8.077510 5.780261 3.426884 2.354109 18 H 6.155143 6.147207 4.612587 3.125714 2.049580 19 H 6.257518 6.197960 4.614516 3.055404 2.121092 16 17 18 19 16 N 0.000000 17 N 1.130221 0.000000 18 H 3.157778 4.267021 0.000000 19 H 2.631920 3.511114 1.759432 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 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 1.431854 1.017270 -0.234969 2 6 0 0.563087 -0.244550 -0.237801 3 6 0 -0.909089 -0.085198 -0.081519 4 6 0 -1.708484 -1.235716 -0.088632 5 6 0 -3.084020 -1.136464 0.053307 6 6 0 -3.679908 0.114801 0.207423 7 6 0 -2.895112 1.264046 0.218362 8 6 0 -1.516168 1.167124 0.073496 9 1 0 -0.925807 2.073643 0.085667 10 1 0 -3.356211 2.236383 0.338809 11 1 0 -4.754672 0.192705 0.318886 12 1 0 -3.694631 -2.030922 0.044829 13 1 0 -1.234135 -2.200955 -0.207650 14 8 0 1.085001 -1.338577 -0.349527 15 7 0 2.831881 0.764277 -0.581475 16 7 0 3.484709 0.065986 0.191350 17 7 0 4.206061 -0.538185 0.817471 18 1 0 1.064399 1.723257 -0.977885 19 1 0 1.349523 1.502092 0.744146 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0018400 0.4592012 0.4119377 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.7605216047 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 19. 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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.431854 1.017270 -0.234969 2 C 2 1.9255 1.100 0.563087 -0.244550 -0.237801 3 C 3 1.9255 1.100 -0.909089 -0.085198 -0.081519 4 C 4 1.9255 1.100 -1.708484 -1.235716 -0.088632 5 C 5 1.9255 1.100 -3.084020 -1.136464 0.053307 6 C 6 1.9255 1.100 -3.679908 0.114801 0.207423 7 C 7 1.9255 1.100 -2.895112 1.264046 0.218362 8 C 8 1.9255 1.100 -1.516168 1.167124 0.073496 9 H 9 1.4430 1.100 -0.925807 2.073643 0.085667 10 H 10 1.4430 1.100 -3.356211 2.236383 0.338809 11 H 11 1.4430 1.100 -4.754672 0.192705 0.318886 12 H 12 1.4430 1.100 -3.694631 -2.030922 0.044829 13 H 13 1.4430 1.100 -1.234135 -2.200955 -0.207650 14 O 14 1.7500 1.100 1.085001 -1.338577 -0.349527 15 N 15 1.8300 1.100 2.831881 0.764277 -0.581475 16 N 16 1.8300 1.100 3.484709 0.065986 0.191350 17 N 17 1.8300 1.100 4.206061 -0.538185 0.817471 18 H 18 1.4430 1.100 1.064399 1.723257 -0.977885 19 H 19 1.4430 1.100 1.349523 1.502092 0.744146 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199631/Gau-618332.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001088 -0.000071 0.000104 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 8670000. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1316 201. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1180 27. Error on total polarization charges = 0.01515 SCF Done: E(RB3LYP) = -548.646493736 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0039 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 0.000036469 0.000072739 -0.000063024 2 6 -0.000256632 0.000010392 0.000117696 3 6 0.000045688 -0.000014220 -0.000030299 4 6 0.000021828 0.000012578 0.000060254 5 6 0.000011315 -0.000003965 -0.000015226 6 6 -0.000018810 -0.000008497 0.000029886 7 6 -0.000009558 0.000002108 -0.000045650 8 6 0.000031539 -0.000006699 0.000014607 9 1 -0.000020827 0.000002922 -0.000022287 10 1 -0.000005471 -0.000003830 -0.000005756 11 1 -0.000004396 -0.000001558 0.000002881 12 1 -0.000005702 -0.000002359 0.000008192 13 1 -0.000014096 -0.000002021 -0.000010738 14 8 0.000153712 -0.000028037 -0.000101414 15 7 -0.000005321 0.000079026 0.000052018 16 7 0.000034976 -0.000104543 0.000005919 17 7 -0.000005680 0.000051234 -0.000000591 18 1 -0.000000931 -0.000026666 -0.000022264 19 1 0.000011897 -0.000028606 0.000025796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256632 RMS 0.000053939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183726 RMS 0.000030971 Search for a local minimum. Step number 6 out of a maximum of 96 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 1 2 3 4 5 6 DE= -8.80D-06 DEPred=-8.43D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 2.6639D-01 3.8744D-02 Trust test= 1.04D+00 RLast= 1.29D-02 DXMaxT set to 1.58D-01 ITU= 1 -1 1 -1 1 0 Eigenvalues --- 0.00333 0.00795 0.00859 0.01715 0.02088 Eigenvalues --- 0.02156 0.02177 0.02191 0.02205 0.02211 Eigenvalues --- 0.02217 0.02233 0.03586 0.04962 0.05950 Eigenvalues --- 0.06954 0.11658 0.13886 0.15720 0.15813 Eigenvalues --- 0.15990 0.16000 0.16004 0.16087 0.21259 Eigenvalues --- 0.21979 0.22093 0.23531 0.24169 0.24963 Eigenvalues --- 0.25872 0.27209 0.29245 0.30477 0.33715 Eigenvalues --- 0.34912 0.35559 0.35573 0.35614 0.35638 Eigenvalues --- 0.35720 0.35959 0.42137 0.42627 0.46106 Eigenvalues --- 0.46534 0.47394 0.47746 0.81304 0.93171 Eigenvalues --- 1.48360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.08975552D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29987 -0.11709 -0.12386 -0.01102 -0.04790 Iteration 1 RMS(Cart)= 0.00101560 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89502 0.00000 0.00012 -0.00006 0.00006 2.89508 R2 2.76711 -0.00004 0.00018 -0.00033 -0.00015 2.76695 R3 2.05743 -0.00001 0.00004 -0.00008 -0.00003 2.05740 R4 2.07052 0.00002 0.00007 0.00005 0.00011 2.07063 R5 2.81380 0.00002 -0.00011 0.00021 0.00010 2.81390 R6 2.30033 -0.00018 -0.00013 -0.00016 -0.00029 2.30004 R7 2.64749 0.00003 -0.00015 0.00019 0.00004 2.64753 R8 2.64622 -0.00001 0.00001 -0.00004 -0.00003 2.64618 R9 2.61991 -0.00002 -0.00002 -0.00003 -0.00004 2.61987 R10 2.04480 0.00001 0.00001 0.00002 0.00003 2.04483 R11 2.63513 -0.00000 -0.00007 0.00003 -0.00003 2.63510 R12 2.04665 0.00001 0.00001 0.00003 0.00003 2.04668 R13 2.62990 0.00005 -0.00011 0.00019 0.00009 2.62999 R14 2.04720 -0.00000 0.00002 -0.00002 -0.00000 2.04720 R15 2.62656 -0.00003 -0.00003 -0.00004 -0.00007 2.62649 R16 2.04629 -0.00000 0.00003 -0.00003 0.00000 2.04629 R17 2.04445 0.00002 0.00003 0.00005 0.00008 2.04453 R18 2.32294 0.00002 -0.00015 0.00020 0.00005 2.32299 R19 2.13581 -0.00003 0.00005 -0.00008 -0.00002 2.13578 A1 1.98172 -0.00009 0.00001 -0.00045 -0.00044 1.98128 A2 1.91924 0.00006 0.00013 0.00045 0.00058 1.91982 A3 1.90022 -0.00002 0.00012 -0.00056 -0.00044 1.89978 A4 1.84757 0.00002 -0.00028 0.00046 0.00018 1.84775 A5 1.93881 0.00005 -0.00007 0.00021 0.00015 1.93895 A6 1.87285 -0.00001 0.00008 -0.00005 0.00002 1.87287 A7 2.06274 -0.00007 0.00034 -0.00060 -0.00028 2.06246 A8 2.09126 0.00002 -0.00012 0.00022 0.00008 2.09134 A9 2.12907 0.00005 -0.00018 0.00038 0.00019 2.12927 A10 2.06659 0.00002 0.00002 0.00005 0.00007 2.06665 A11 2.13644 -0.00004 0.00013 -0.00027 -0.00013 2.13631 A12 2.08016 0.00002 -0.00015 0.00022 0.00007 2.08022 A13 2.10228 -0.00001 0.00003 -0.00008 -0.00005 2.10222 A14 2.07485 -0.00001 -0.00020 0.00003 -0.00017 2.07468 A15 2.10605 0.00002 0.00018 0.00005 0.00022 2.10628 A16 2.09386 -0.00001 0.00010 -0.00011 -0.00001 2.09385 A17 2.09376 -0.00000 -0.00007 0.00002 -0.00005 2.09371 A18 2.09557 0.00001 -0.00003 0.00008 0.00006 2.09562 A19 2.09542 0.00001 -0.00008 0.00013 0.00005 2.09548 A20 2.09422 -0.00001 0.00007 -0.00013 -0.00006 2.09415 A21 2.09355 -0.00000 0.00001 -0.00000 0.00001 2.09356 A22 2.09562 -0.00001 -0.00004 -0.00001 -0.00006 2.09557 A23 2.09701 0.00001 -0.00002 0.00009 0.00007 2.09708 A24 2.09055 -0.00000 0.00006 -0.00008 -0.00001 2.09054 A25 2.09903 -0.00001 0.00015 -0.00015 -0.00000 2.09903 A26 2.11068 -0.00002 -0.00013 -0.00005 -0.00018 2.11050 A27 2.07348 0.00003 -0.00002 0.00020 0.00018 2.07366 A28 2.04558 -0.00006 -0.00011 -0.00019 -0.00030 2.04528 A29 3.25311 0.00002 0.00056 -0.00012 0.00045 3.25355 A30 3.06091 -0.00008 0.00026 -0.00200 -0.00174 3.05916 D1 -3.00004 -0.00001 0.00163 -0.00025 0.00138 -2.99865 D2 0.15699 0.00000 0.00204 -0.00025 0.00179 0.15878 D3 -0.93381 -0.00000 0.00138 0.00036 0.00174 -0.93207 D4 2.22322 0.00001 0.00178 0.00036 0.00214 2.22536 D5 1.11350 0.00001 0.00162 0.00022 0.00184 1.11534 D6 -2.01266 0.00002 0.00202 0.00022 0.00224 -2.01042 D7 -1.12961 0.00002 -0.00125 0.00058 -0.00067 -1.13028 D8 3.04649 -0.00001 -0.00123 -0.00003 -0.00126 3.04523 D9 1.01901 -0.00004 -0.00113 -0.00033 -0.00147 1.01755 D10 3.13737 -0.00001 -0.00017 -0.00114 -0.00131 3.13606 D11 -0.00619 -0.00000 -0.00040 -0.00088 -0.00129 -0.00748 D12 -0.02002 -0.00002 -0.00058 -0.00114 -0.00172 -0.02174 D13 3.11961 -0.00002 -0.00081 -0.00088 -0.00170 3.11791 D14 -3.14127 -0.00000 -0.00012 0.00003 -0.00009 -3.14136 D15 -0.00075 0.00000 -0.00017 0.00014 -0.00003 -0.00078 D16 0.00223 -0.00000 0.00011 -0.00023 -0.00011 0.00212 D17 -3.14044 -0.00000 0.00006 -0.00011 -0.00005 -3.14049 D18 -3.13955 0.00000 0.00018 -0.00004 0.00014 -3.13941 D19 -0.00083 0.00000 0.00010 -0.00003 0.00007 -0.00076 D20 0.00006 0.00000 -0.00006 0.00022 0.00016 0.00022 D21 3.13878 0.00000 -0.00014 0.00023 0.00009 3.13887 D22 -0.00248 -0.00000 -0.00007 0.00007 -0.00001 -0.00249 D23 3.13960 -0.00000 -0.00004 0.00004 -0.00001 3.13959 D24 3.14020 -0.00000 -0.00002 -0.00005 -0.00007 3.14013 D25 -0.00090 -0.00000 0.00001 -0.00008 -0.00007 -0.00097 D26 0.00043 0.00000 -0.00002 0.00010 0.00008 0.00052 D27 -3.14103 -0.00000 0.00001 -0.00003 -0.00002 -3.14105 D28 3.14153 0.00000 -0.00005 0.00013 0.00008 -3.14157 D29 0.00007 -0.00000 -0.00002 -0.00000 -0.00002 0.00005 D30 0.00186 -0.00000 0.00007 -0.00011 -0.00004 0.00182 D31 -3.14066 -0.00000 0.00002 -0.00003 -0.00001 -3.14067 D32 -3.13987 0.00000 0.00004 0.00003 0.00007 -3.13980 D33 0.00080 0.00000 -0.00001 0.00011 0.00010 0.00089 D34 -0.00210 -0.00000 -0.00003 -0.00005 -0.00008 -0.00218 D35 -3.14087 -0.00000 0.00004 -0.00006 -0.00002 -3.14089 D36 3.14042 -0.00000 0.00002 -0.00014 -0.00011 3.14031 D37 0.00164 -0.00000 0.00010 -0.00014 -0.00005 0.00159 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005805 0.001800 NO RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-2.513429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000182 0.025694 0.011692 2 6 0 -0.002279 0.017036 1.543677 3 6 0 1.309235 0.005360 2.248707 4 6 0 1.312900 0.004228 3.649715 5 6 0 2.509864 -0.006189 4.349144 6 6 0 3.720655 -0.018636 3.657563 7 6 0 3.728635 -0.019989 2.265855 8 6 0 2.529874 -0.006752 1.562608 9 1 0 2.559771 -0.008741 0.481105 10 1 0 4.668002 -0.030509 1.727301 11 1 0 4.656141 -0.027286 4.203822 12 1 0 2.503494 -0.005111 5.432180 13 1 0 0.366723 0.012577 4.174660 14 8 0 -1.059115 0.003089 2.147251 15 7 0 -1.326613 0.228044 -0.573609 16 7 0 -2.166863 -0.647311 -0.376495 17 7 0 -3.027815 -1.374947 -0.294783 18 1 0 0.615515 0.845585 -0.355017 19 1 0 0.451424 -0.906211 -0.346866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532011 0.000000 3 C 2.591962 1.489051 0.000000 4 C 3.867674 2.482994 1.401014 0.000000 5 C 5.011288 3.765907 2.419397 1.386374 0.000000 6 C 5.209247 4.281358 2.792919 2.407876 1.394437 7 C 4.357143 3.800346 2.419593 2.784139 2.413646 8 C 2.967445 2.532336 1.400299 2.416022 2.786609 9 H 2.602504 2.773774 2.165284 3.405135 3.868362 10 H 4.973430 4.674131 3.399186 3.866987 3.395911 11 H 6.265358 5.364627 3.876251 3.388995 2.151294 12 H 5.970696 4.625997 3.400128 2.143544 1.083055 13 H 4.179094 2.656738 2.144220 1.082076 2.150314 14 O 2.383953 1.217127 2.370523 2.807820 4.193570 15 N 1.464209 2.506249 3.868171 4.985338 6.245552 16 N 2.302110 2.968811 4.404647 5.361308 6.679407 17 N 3.350297 3.804132 5.213884 6.025197 7.355641 18 H 1.088729 2.161758 2.822517 4.151157 5.142296 19 H 1.095732 2.152297 2.881631 4.188520 5.205740 6 7 8 9 10 6 C 0.000000 7 C 1.391732 0.000000 8 C 2.409759 1.389878 0.000000 9 H 3.381958 2.133472 1.081918 0.000000 10 H 2.150237 1.082849 2.144593 2.449105 0.000000 11 H 1.083332 2.148497 3.390789 4.272439 2.476552 12 H 2.151960 3.395115 3.869663 4.951396 4.290905 13 H 3.393704 3.866142 3.391521 4.295610 4.948982 14 O 5.012755 4.789274 3.636309 3.984033 5.742591 15 N 6.590796 5.803414 4.414866 4.033915 6.426231 16 N 7.164616 6.490951 5.121501 4.846062 7.177867 17 N 7.937410 7.351353 6.017455 5.804277 8.069816 18 H 5.146802 4.160493 2.840516 2.282346 4.639637 19 H 5.245104 4.283901 2.962274 2.436414 4.780016 11 12 13 14 15 11 H 0.000000 12 H 2.478557 0.000000 13 H 4.289702 2.479407 0.000000 14 O 6.074089 4.845927 2.478607 0.000000 15 N 7.660443 7.126962 5.045778 2.743217 0.000000 16 N 8.241184 7.481000 5.250478 2.831858 1.229276 17 N 9.005377 8.078981 5.781353 3.426120 2.354020 18 H 6.153988 6.146527 4.612350 3.126584 2.049635 19 H 6.257868 6.198415 4.614709 3.054369 2.121170 16 17 18 19 16 N 0.000000 17 N 1.130208 0.000000 18 H 3.157662 4.267112 0.000000 19 H 2.631223 3.511058 1.759482 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 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 1.431555 1.017216 -0.234680 2 6 0 0.563148 -0.244895 -0.236696 3 6 0 -0.909142 -0.085427 -0.081116 4 6 0 -1.708750 -1.235820 -0.089031 5 6 0 -3.084302 -1.136308 0.052345 6 6 0 -3.679952 0.115024 0.206692 7 6 0 -2.894932 1.264166 0.218334 8 6 0 -1.515992 1.166977 0.073978 9 1 0 -0.925242 2.073288 0.086643 10 1 0 -3.355837 2.236575 0.338951 11 1 0 -4.754752 0.193074 0.317692 12 1 0 -3.695080 -2.030666 0.043243 13 1 0 -1.234343 -2.201031 -0.208173 14 8 0 1.085319 -1.338796 -0.346766 15 7 0 2.831194 0.763991 -0.582240 16 7 0 3.484481 0.066350 0.190826 17 7 0 4.207106 -0.537711 0.815560 18 1 0 1.063584 1.723533 -0.977004 19 1 0 1.349864 1.501574 0.744785 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0033170 0.4592063 0.4119172 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.7774523066 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 19. 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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.431555 1.017216 -0.234680 2 C 2 1.9255 1.100 0.563148 -0.244895 -0.236696 3 C 3 1.9255 1.100 -0.909142 -0.085427 -0.081116 4 C 4 1.9255 1.100 -1.708750 -1.235820 -0.089031 5 C 5 1.9255 1.100 -3.084302 -1.136308 0.052345 6 C 6 1.9255 1.100 -3.679952 0.115024 0.206692 7 C 7 1.9255 1.100 -2.894932 1.264166 0.218334 8 C 8 1.9255 1.100 -1.515992 1.166977 0.073978 9 H 9 1.4430 1.100 -0.925242 2.073288 0.086643 10 H 10 1.4430 1.100 -3.355837 2.236575 0.338951 11 H 11 1.4430 1.100 -4.754752 0.193074 0.317692 12 H 12 1.4430 1.100 -3.695080 -2.030666 0.043243 13 H 13 1.4430 1.100 -1.234343 -2.201031 -0.208173 14 O 14 1.7500 1.100 1.085319 -1.338796 -0.346766 15 N 15 1.8300 1.100 2.831194 0.763991 -0.582240 16 N 16 1.8300 1.100 3.484481 0.066350 0.190826 17 N 17 1.8300 1.100 4.207106 -0.537711 0.815560 18 H 18 1.4430 1.100 1.063584 1.723533 -0.977004 19 H 19 1.4430 1.100 1.349864 1.501574 0.744785 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199631/Gau-618332.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000058 -0.000016 -0.000006 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8659803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1058 431. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1286. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1204 54. Error on total polarization charges = 0.01515 SCF Done: E(RB3LYP) = -548.646493908 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0039 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 0.000036494 0.000033138 -0.000053387 2 6 0.000006094 0.000003731 0.000020250 3 6 0.000010468 0.000001937 0.000004129 4 6 -0.000010140 -0.000001809 -0.000001882 5 6 0.000000786 -0.000002863 0.000013372 6 6 0.000002517 -0.000001059 0.000002926 7 6 0.000004343 -0.000002729 -0.000006978 8 6 0.000003175 -0.000004327 -0.000024019 9 1 0.000004122 0.000000181 0.000013179 10 1 -0.000001840 -0.000002559 0.000002808 11 1 -0.000000387 -0.000004195 -0.000000973 12 1 0.000003690 -0.000001943 -0.000002231 13 1 0.000002327 -0.000000618 0.000005161 14 8 -0.000009197 -0.000008552 0.000004317 15 7 0.000068127 0.000006053 0.000025782 16 7 -0.000152676 0.000055608 -0.000024350 17 7 0.000040631 -0.000054790 0.000004814 18 1 -0.000010654 -0.000019131 0.000001352 19 1 0.000002120 0.000003927 0.000015729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152676 RMS 0.000028125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135133 RMS 0.000020393 Search for a local minimum. Step number 7 out of a maximum of 96 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 1 2 3 4 5 6 7 DE= -1.71D-07 DEPred=-2.51D-07 R= 6.82D-01 Trust test= 6.82D-01 RLast= 6.26D-03 DXMaxT set to 1.58D-01 ITU= 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00256 0.00665 0.00869 0.01719 0.02078 Eigenvalues --- 0.02157 0.02178 0.02191 0.02206 0.02211 Eigenvalues --- 0.02216 0.02233 0.03484 0.05848 0.06945 Eigenvalues --- 0.08838 0.11570 0.13370 0.15641 0.15969 Eigenvalues --- 0.15996 0.16002 0.16065 0.16158 0.21236 Eigenvalues --- 0.21978 0.22113 0.23444 0.24079 0.25012 Eigenvalues --- 0.26735 0.27632 0.29419 0.30550 0.33863 Eigenvalues --- 0.34931 0.35572 0.35600 0.35624 0.35709 Eigenvalues --- 0.35852 0.36513 0.42170 0.42631 0.46113 Eigenvalues --- 0.46767 0.47294 0.47787 0.79495 0.95606 Eigenvalues --- 1.48505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.60852920D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05128 0.35487 -0.21542 -0.18510 -0.00217 RFO-DIIS coefs: -0.00347 Iteration 1 RMS(Cart)= 0.00077159 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89508 0.00003 0.00017 -0.00009 0.00008 2.89516 R2 2.76695 0.00003 -0.00002 0.00009 0.00007 2.76703 R3 2.05740 -0.00002 0.00005 -0.00009 -0.00004 2.05736 R4 2.07063 -0.00001 0.00019 -0.00017 0.00002 2.07065 R5 2.81390 0.00002 0.00012 -0.00012 0.00000 2.81390 R6 2.30004 0.00001 -0.00038 0.00032 -0.00006 2.29997 R7 2.64753 0.00001 -0.00015 0.00015 0.00001 2.64754 R8 2.64618 0.00001 -0.00006 0.00007 0.00001 2.64620 R9 2.61987 0.00001 -0.00003 0.00003 -0.00001 2.61986 R10 2.04483 0.00000 0.00002 -0.00001 0.00001 2.04484 R11 2.63510 0.00000 -0.00009 0.00008 -0.00001 2.63509 R12 2.04668 -0.00000 0.00002 -0.00002 0.00001 2.04668 R13 2.62999 0.00001 -0.00009 0.00011 0.00002 2.63001 R14 2.04720 -0.00000 0.00002 -0.00002 -0.00000 2.04720 R15 2.62649 0.00000 -0.00005 0.00003 -0.00002 2.62647 R16 2.04629 -0.00000 0.00004 -0.00004 -0.00000 2.04629 R17 2.04453 -0.00001 0.00008 -0.00007 0.00001 2.04453 R18 2.32299 0.00008 0.00012 -0.00012 0.00000 2.32300 R19 2.13578 0.00001 -0.00002 0.00003 0.00001 2.13580 A1 1.98128 -0.00000 0.00018 -0.00033 -0.00016 1.98113 A2 1.91982 0.00000 0.00018 0.00001 0.00019 1.92001 A3 1.89978 -0.00001 -0.00028 0.00017 -0.00011 1.89967 A4 1.84775 -0.00000 -0.00006 0.00006 0.00000 1.84775 A5 1.93895 0.00001 0.00004 0.00002 0.00006 1.93901 A6 1.87287 -0.00000 -0.00007 0.00009 0.00003 1.87290 A7 2.06246 0.00002 0.00020 -0.00017 0.00002 2.06249 A8 2.09134 -0.00001 -0.00012 0.00009 -0.00003 2.09131 A9 2.12927 -0.00001 -0.00008 0.00009 0.00001 2.12927 A10 2.06665 -0.00001 -0.00004 0.00005 0.00001 2.06666 A11 2.13631 0.00001 0.00016 -0.00017 -0.00001 2.13630 A12 2.08022 0.00000 -0.00012 0.00012 -0.00000 2.08022 A13 2.10222 0.00000 0.00000 -0.00001 -0.00000 2.10222 A14 2.07468 0.00000 -0.00035 0.00030 -0.00004 2.07464 A15 2.10628 -0.00001 0.00035 -0.00030 0.00005 2.10633 A16 2.09385 -0.00000 0.00010 -0.00009 0.00000 2.09385 A17 2.09371 0.00000 -0.00008 0.00007 -0.00001 2.09370 A18 2.09562 -0.00000 -0.00001 0.00002 0.00001 2.09563 A19 2.09548 0.00000 -0.00006 0.00007 0.00001 2.09549 A20 2.09415 -0.00000 0.00005 -0.00006 -0.00001 2.09414 A21 2.09356 -0.00000 0.00001 -0.00001 0.00000 2.09356 A22 2.09557 0.00000 -0.00007 0.00005 -0.00001 2.09555 A23 2.09708 -0.00000 0.00000 0.00000 0.00001 2.09709 A24 2.09054 0.00000 0.00007 -0.00006 0.00001 2.09054 A25 2.09903 -0.00001 0.00015 -0.00014 0.00001 2.09904 A26 2.11050 0.00001 -0.00021 0.00017 -0.00004 2.11046 A27 2.07366 -0.00000 0.00006 -0.00003 0.00003 2.07369 A28 2.04528 0.00006 0.00003 -0.00001 0.00002 2.04529 A29 3.25355 -0.00005 0.00113 -0.00149 -0.00035 3.25320 A30 3.05916 0.00014 0.00029 0.00068 0.00096 3.06013 D1 -2.99865 0.00000 0.00061 0.00005 0.00066 -2.99799 D2 0.15878 0.00000 0.00113 -0.00032 0.00081 0.15959 D3 -0.93207 0.00000 0.00077 -0.00008 0.00069 -0.93138 D4 2.22536 0.00000 0.00130 -0.00046 0.00084 2.22620 D5 1.11534 -0.00000 0.00064 0.00014 0.00077 1.11611 D6 -2.01042 -0.00000 0.00116 -0.00024 0.00093 -2.00949 D7 -1.13028 -0.00001 -0.00081 -0.00047 -0.00128 -1.13156 D8 3.04523 -0.00001 -0.00110 -0.00033 -0.00143 3.04380 D9 1.01755 -0.00002 -0.00101 -0.00048 -0.00149 1.01605 D10 3.13606 -0.00001 -0.00023 -0.00075 -0.00098 3.13508 D11 -0.00748 -0.00001 -0.00056 -0.00046 -0.00102 -0.00850 D12 -0.02174 -0.00001 -0.00076 -0.00037 -0.00113 -0.02287 D13 3.11791 -0.00001 -0.00110 -0.00008 -0.00118 3.11673 D14 -3.14136 0.00000 -0.00012 0.00009 -0.00003 -3.14139 D15 -0.00078 -0.00000 -0.00023 0.00015 -0.00008 -0.00086 D16 0.00212 0.00000 0.00020 -0.00019 0.00001 0.00213 D17 -3.14049 -0.00000 0.00009 -0.00013 -0.00003 -3.14052 D18 -3.13941 0.00000 0.00025 -0.00015 0.00009 -3.13932 D19 -0.00076 -0.00000 0.00018 -0.00016 0.00002 -0.00074 D20 0.00022 0.00000 -0.00009 0.00014 0.00005 0.00027 D21 3.13887 -0.00000 -0.00015 0.00013 -0.00002 3.13885 D22 -0.00249 -0.00000 -0.00015 0.00010 -0.00005 -0.00254 D23 3.13959 -0.00000 -0.00011 0.00006 -0.00005 3.13954 D24 3.14013 0.00000 -0.00004 0.00004 -0.00000 3.14013 D25 -0.00097 0.00000 0.00000 -0.00001 -0.00000 -0.00097 D26 0.00052 0.00000 -0.00001 0.00004 0.00003 0.00055 D27 -3.14105 0.00000 0.00002 -0.00000 0.00002 -3.14103 D28 -3.14157 0.00000 -0.00005 0.00008 0.00003 -3.14153 D29 0.00005 0.00000 -0.00003 0.00004 0.00002 0.00007 D30 0.00182 0.00000 0.00012 -0.00009 0.00002 0.00184 D31 -3.14067 0.00000 0.00002 0.00000 0.00002 -3.14066 D32 -3.13980 0.00000 0.00009 -0.00005 0.00004 -3.13976 D33 0.00089 0.00000 -0.00001 0.00004 0.00003 0.00093 D34 -0.00218 -0.00000 -0.00007 0.00000 -0.00006 -0.00224 D35 -3.14089 -0.00000 -0.00000 0.00001 0.00000 -3.14089 D36 3.14031 -0.00000 0.00003 -0.00009 -0.00006 3.14025 D37 0.00159 0.00000 0.00009 -0.00009 0.00001 0.00160 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003455 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-1.612278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000079 0.026106 0.011978 2 6 0 -0.002363 0.016644 1.544001 3 6 0 1.309224 0.005179 2.248905 4 6 0 1.313044 0.004520 3.649916 5 6 0 2.510085 -0.005723 4.349209 6 6 0 3.720792 -0.018528 3.657501 7 6 0 3.728628 -0.020372 2.265783 8 6 0 2.529795 -0.007241 1.562677 9 1 0 2.559532 -0.009616 0.481167 10 1 0 4.667935 -0.031187 1.727132 11 1 0 4.656331 -0.027060 4.203669 12 1 0 2.503828 -0.004231 5.432248 13 1 0 0.366897 0.013138 4.174923 14 8 0 -1.059110 0.001750 2.147637 15 7 0 -1.327024 0.229065 -0.572866 16 7 0 -2.167008 -0.646866 -0.377179 17 7 0 -3.026973 -1.375809 -0.296612 18 1 0 0.615360 0.845965 -0.354564 19 1 0 0.450833 -0.905803 -0.347016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532054 0.000000 3 C 2.592017 1.489054 0.000000 4 C 3.867732 2.483006 1.401017 0.000000 5 C 5.011339 3.765912 2.419394 1.386371 0.000000 6 C 5.209290 4.281355 2.792913 2.407870 1.394430 7 C 4.357184 3.800346 2.419598 2.784150 2.413654 8 C 2.967498 2.532340 1.400307 2.416028 2.786603 9 H 2.602503 2.773736 2.165268 3.405129 3.868360 10 H 4.973468 4.674131 3.399192 3.866998 3.395917 11 H 6.265402 5.364623 3.876244 3.388984 2.151281 12 H 5.970745 4.626002 3.400124 2.143537 1.083058 13 H 4.179109 2.656712 2.144199 1.082081 2.150346 14 O 2.383943 1.217093 2.370501 2.807840 4.193582 15 N 1.464247 2.506187 3.868116 4.985205 6.245427 16 N 2.302155 2.969321 4.405187 5.362142 6.680196 17 N 3.350026 3.804608 5.214344 6.026287 7.356616 18 H 1.088709 2.161921 2.822484 4.150982 5.142065 19 H 1.095742 2.152263 2.881931 4.188981 5.206265 6 7 8 9 10 6 C 0.000000 7 C 1.391740 0.000000 8 C 2.409748 1.389867 0.000000 9 H 3.381967 2.133485 1.081921 0.000000 10 H 2.150248 1.082848 2.144588 2.449134 0.000000 11 H 1.083332 2.148506 3.390780 4.272458 2.476568 12 H 2.151960 3.395128 3.869660 4.951397 4.290918 13 H 3.393720 3.866157 3.391515 4.295579 4.948997 14 O 5.012740 4.789247 3.636276 3.983946 5.742557 15 N 6.590732 5.803427 4.414911 4.034014 6.426294 16 N 7.165168 6.491246 5.121731 4.845929 7.177997 17 N 7.937855 7.351273 6.017275 5.803486 8.069396 18 H 5.146621 4.160432 2.840569 2.282601 4.639635 19 H 5.245573 4.284232 2.962503 2.436318 4.780271 11 12 13 14 15 11 H 0.000000 12 H 2.478548 0.000000 13 H 4.289719 2.479444 0.000000 14 O 6.074074 4.845950 2.478612 0.000000 15 N 7.660380 7.126798 5.045542 2.743098 0.000000 16 N 8.241741 7.481921 5.251468 2.832462 1.229277 17 N 9.005821 8.080273 5.782919 3.427025 2.354094 18 H 6.153788 6.146246 4.612113 3.126909 2.049653 19 H 6.258365 6.198992 4.615131 3.053993 2.121252 16 17 18 19 16 N 0.000000 17 N 1.130215 0.000000 18 H 3.157631 4.266875 0.000000 19 H 2.630789 3.509783 1.759493 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 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 1.431658 1.016664 -0.235320 2 6 0 0.563031 -0.245348 -0.236389 3 6 0 -0.909247 -0.085562 -0.080993 4 6 0 -1.709139 -1.235759 -0.089243 5 6 0 -3.084680 -1.135930 0.051990 6 6 0 -3.680028 0.115507 0.206589 7 6 0 -2.894728 1.264464 0.218586 8 6 0 -1.515813 1.166963 0.074306 9 1 0 -0.924802 2.073104 0.087245 10 1 0 -3.355403 2.236955 0.339416 11 1 0 -4.754821 0.193786 0.317494 12 1 0 -3.695678 -2.030137 0.042580 13 1 0 -1.234915 -2.201041 -0.208577 14 8 0 1.085069 -1.339378 -0.345427 15 7 0 2.831072 0.762852 -0.583513 16 7 0 3.484954 0.066496 0.190211 17 7 0 4.207492 -0.536175 0.816400 18 1 0 1.063562 1.722873 -0.977654 19 1 0 1.350554 1.501287 0.744075 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0035567 0.4591489 0.4118926 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.7672751764 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 19. 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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.431658 1.016664 -0.235320 2 C 2 1.9255 1.100 0.563031 -0.245348 -0.236389 3 C 3 1.9255 1.100 -0.909247 -0.085562 -0.080993 4 C 4 1.9255 1.100 -1.709139 -1.235759 -0.089243 5 C 5 1.9255 1.100 -3.084680 -1.135930 0.051990 6 C 6 1.9255 1.100 -3.680028 0.115507 0.206589 7 C 7 1.9255 1.100 -2.894728 1.264464 0.218586 8 C 8 1.9255 1.100 -1.515813 1.166963 0.074306 9 H 9 1.4430 1.100 -0.924802 2.073104 0.087245 10 H 10 1.4430 1.100 -3.355403 2.236955 0.339416 11 H 11 1.4430 1.100 -4.754821 0.193786 0.317494 12 H 12 1.4430 1.100 -3.695678 -2.030137 0.042580 13 H 13 1.4430 1.100 -1.234915 -2.201041 -0.208577 14 O 14 1.7500 1.100 1.085069 -1.339378 -0.345427 15 N 15 1.8300 1.100 2.831072 0.762852 -0.583513 16 N 16 1.8300 1.100 3.484954 0.066496 0.190211 17 N 17 1.8300 1.100 4.207492 -0.536175 0.816400 18 H 18 1.4430 1.100 1.063562 1.722873 -0.977654 19 H 19 1.4430 1.100 1.350554 1.501287 0.744075 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199631/Gau-618332.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000192 -0.000009 0.000023 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8659803. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1209 17. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1643 631. Error on total polarization charges = 0.01515 SCF Done: E(RB3LYP) = -548.646494067 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0039 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 0.000007242 0.000019204 -0.000036832 2 6 0.000046010 -0.000008893 -0.000008857 3 6 0.000019455 0.000005071 0.000004316 4 6 -0.000019745 -0.000001806 -0.000012642 5 6 -0.000003621 -0.000003108 0.000020120 6 6 0.000008059 -0.000000563 -0.000002594 7 6 0.000007112 -0.000002862 0.000002022 8 6 -0.000011827 -0.000002206 -0.000029602 9 1 0.000007393 0.000000367 0.000014804 10 1 -0.000001524 -0.000002340 0.000003221 11 1 0.000000256 -0.000004453 -0.000001774 12 1 0.000005041 -0.000002111 -0.000003864 13 1 0.000007631 -0.000001513 0.000008717 14 8 -0.000046470 0.000000762 0.000027060 15 7 0.000009884 0.000020993 0.000013493 16 7 -0.000034490 -0.000028033 -0.000024306 17 7 0.000011606 0.000014131 0.000008330 18 1 -0.000006754 -0.000009220 0.000007205 19 1 -0.000005256 0.000006582 0.000011183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046470 RMS 0.000015711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053550 RMS 0.000009568 Search for a local minimum. Step number 8 out of a maximum of 96 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 1 2 3 4 5 6 7 8 DE= -1.60D-07 DEPred=-1.61D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 3.94D-03 DXMaxT set to 1.58D-01 ITU= 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00243 0.00558 0.00870 0.01721 0.02089 Eigenvalues --- 0.02156 0.02178 0.02192 0.02204 0.02211 Eigenvalues --- 0.02216 0.02232 0.03583 0.05875 0.06946 Eigenvalues --- 0.11547 0.11624 0.13768 0.15625 0.15970 Eigenvalues --- 0.15997 0.16006 0.16029 0.16232 0.21823 Eigenvalues --- 0.22064 0.22095 0.23555 0.24267 0.25059 Eigenvalues --- 0.26715 0.27575 0.29043 0.30662 0.33942 Eigenvalues --- 0.34869 0.35571 0.35604 0.35621 0.35723 Eigenvalues --- 0.35959 0.36443 0.42165 0.42624 0.46121 Eigenvalues --- 0.46698 0.47299 0.47943 0.81483 0.98209 Eigenvalues --- 1.49017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-6.88904381D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.83470 -0.65256 -0.18909 -0.02737 0.02038 RFO-DIIS coefs: 0.00244 0.01150 Iteration 1 RMS(Cart)= 0.00086220 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89516 0.00002 0.00006 0.00006 0.00013 2.89529 R2 2.76703 0.00001 -0.00002 0.00009 0.00007 2.76709 R3 2.05736 -0.00001 -0.00005 -0.00001 -0.00006 2.05730 R4 2.07065 -0.00001 0.00004 -0.00006 -0.00001 2.07064 R5 2.81390 0.00002 0.00007 -0.00003 0.00004 2.81394 R6 2.29997 0.00005 -0.00012 0.00013 0.00002 2.29999 R7 2.64754 0.00001 0.00004 -0.00002 0.00002 2.64755 R8 2.64620 0.00001 -0.00000 0.00003 0.00002 2.64622 R9 2.61986 0.00001 -0.00001 0.00003 0.00002 2.61988 R10 2.04484 -0.00000 0.00001 -0.00001 -0.00000 2.04484 R11 2.63509 0.00001 -0.00001 0.00001 0.00000 2.63509 R12 2.04668 -0.00000 0.00001 -0.00002 -0.00001 2.04668 R13 2.63001 0.00000 0.00005 -0.00004 0.00001 2.63002 R14 2.04720 -0.00000 -0.00000 0.00000 -0.00000 2.04720 R15 2.62647 0.00001 -0.00003 0.00004 0.00001 2.62648 R16 2.04629 -0.00000 -0.00000 -0.00000 -0.00001 2.04628 R17 2.04453 -0.00001 0.00002 -0.00005 -0.00003 2.04450 R18 2.32300 0.00003 0.00007 -0.00007 -0.00000 2.32299 R19 2.13580 -0.00002 -0.00001 0.00001 -0.00000 2.13580 A1 1.98113 0.00001 -0.00019 0.00015 -0.00004 1.98108 A2 1.92001 -0.00001 0.00025 -0.00016 0.00009 1.92011 A3 1.89967 -0.00001 -0.00024 0.00012 -0.00012 1.89956 A4 1.84775 -0.00000 0.00011 -0.00010 0.00001 1.84776 A5 1.93901 -0.00000 0.00010 -0.00008 0.00002 1.93903 A6 1.87290 0.00000 -0.00001 0.00006 0.00005 1.87295 A7 2.06249 0.00001 -0.00011 0.00016 0.00005 2.06254 A8 2.09131 -0.00001 0.00001 -0.00005 -0.00004 2.09127 A9 2.12927 -0.00001 0.00009 -0.00011 -0.00002 2.12926 A10 2.06666 -0.00001 0.00001 -0.00004 -0.00003 2.06663 A11 2.13630 0.00001 -0.00005 0.00008 0.00003 2.13633 A12 2.08022 0.00000 0.00004 -0.00004 0.00000 2.08022 A13 2.10222 0.00000 -0.00002 0.00003 0.00000 2.10222 A14 2.07464 0.00001 -0.00005 0.00009 0.00003 2.07467 A15 2.10633 -0.00001 0.00007 -0.00011 -0.00004 2.10629 A16 2.09385 -0.00000 -0.00002 0.00000 -0.00001 2.09384 A17 2.09370 0.00001 -0.00001 0.00003 0.00002 2.09372 A18 2.09563 -0.00000 0.00002 -0.00004 -0.00001 2.09562 A19 2.09549 0.00000 0.00003 -0.00003 0.00001 2.09549 A20 2.09414 -0.00000 -0.00004 0.00003 -0.00000 2.09414 A21 2.09356 -0.00000 0.00000 -0.00001 -0.00001 2.09355 A22 2.09555 0.00001 -0.00002 0.00003 0.00001 2.09556 A23 2.09709 -0.00001 0.00002 -0.00005 -0.00002 2.09706 A24 2.09054 0.00000 -0.00001 0.00002 0.00001 2.09056 A25 2.09904 -0.00001 -0.00002 0.00000 -0.00002 2.09902 A26 2.11046 0.00001 -0.00006 0.00009 0.00003 2.11049 A27 2.07369 -0.00001 0.00007 -0.00009 -0.00002 2.07367 A28 2.04529 0.00002 -0.00000 0.00000 -0.00000 2.04529 A29 3.25320 -0.00002 0.00013 -0.00041 -0.00028 3.25292 A30 3.06013 -0.00000 0.00052 -0.00070 -0.00019 3.05994 D1 -2.99799 -0.00000 0.00029 0.00007 0.00036 -2.99764 D2 0.15959 -0.00000 0.00046 -0.00014 0.00032 0.15991 D3 -0.93138 0.00000 0.00048 -0.00008 0.00040 -0.93098 D4 2.22620 0.00000 0.00065 -0.00028 0.00036 2.22657 D5 1.11611 -0.00000 0.00047 -0.00003 0.00045 1.11656 D6 -2.00949 -0.00000 0.00064 -0.00023 0.00041 -2.00908 D7 -1.13156 -0.00001 -0.00103 -0.00044 -0.00147 -1.13303 D8 3.04380 -0.00001 -0.00129 -0.00026 -0.00156 3.04224 D9 1.01605 -0.00001 -0.00140 -0.00023 -0.00163 1.01442 D10 3.13508 -0.00001 -0.00106 -0.00006 -0.00111 3.13397 D11 -0.00850 -0.00001 -0.00106 -0.00013 -0.00119 -0.00969 D12 -0.02287 -0.00000 -0.00123 0.00016 -0.00108 -0.02395 D13 3.11673 -0.00000 -0.00123 0.00008 -0.00115 3.11558 D14 -3.14139 0.00000 -0.00002 0.00000 -0.00002 -3.14140 D15 -0.00086 -0.00000 -0.00005 -0.00002 -0.00008 -0.00093 D16 0.00213 0.00000 -0.00002 0.00008 0.00006 0.00219 D17 -3.14052 0.00000 -0.00005 0.00005 -0.00000 -3.14052 D18 -3.13932 0.00000 0.00008 0.00003 0.00010 -3.13922 D19 -0.00074 0.00000 0.00002 0.00000 0.00002 -0.00071 D20 0.00027 0.00000 0.00008 -0.00005 0.00002 0.00029 D21 3.13885 -0.00000 0.00002 -0.00008 -0.00005 3.13880 D22 -0.00254 -0.00000 -0.00004 -0.00004 -0.00009 -0.00263 D23 3.13954 -0.00000 -0.00005 -0.00004 -0.00008 3.13946 D24 3.14013 -0.00000 -0.00001 -0.00001 -0.00003 3.14010 D25 -0.00097 -0.00000 -0.00002 -0.00001 -0.00002 -0.00100 D26 0.00055 0.00000 0.00005 -0.00002 0.00003 0.00058 D27 -3.14103 0.00000 0.00001 0.00004 0.00005 -3.14098 D28 -3.14153 0.00000 0.00005 -0.00003 0.00003 -3.14151 D29 0.00007 0.00000 0.00001 0.00004 0.00005 0.00012 D30 0.00184 0.00000 0.00001 0.00005 0.00006 0.00190 D31 -3.14066 0.00000 0.00001 0.00004 0.00005 -3.14061 D32 -3.13976 0.00000 0.00005 -0.00002 0.00003 -3.13973 D33 0.00093 0.00000 0.00005 -0.00003 0.00002 0.00095 D34 -0.00224 -0.00000 -0.00007 -0.00001 -0.00008 -0.00233 D35 -3.14089 -0.00000 -0.00002 0.00001 -0.00000 -3.14090 D36 3.14025 -0.00000 -0.00007 -0.00000 -0.00007 3.14018 D37 0.00160 -0.00000 -0.00002 0.00002 0.00001 0.00161 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003997 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-3.442990D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000463 0.026700 0.012291 2 6 0 -0.002452 0.016303 1.544376 3 6 0 1.309252 0.005017 2.249106 4 6 0 1.313225 0.004876 3.650125 5 6 0 2.510347 -0.005203 4.349301 6 6 0 3.720973 -0.018463 3.657456 7 6 0 3.728657 -0.020891 2.265735 8 6 0 2.529754 -0.007825 1.562738 9 1 0 2.559404 -0.010655 0.481245 10 1 0 4.667913 -0.032102 1.727011 11 1 0 4.656572 -0.026915 4.203521 12 1 0 2.504231 -0.003231 5.432336 13 1 0 0.367155 0.013819 4.175264 14 8 0 -1.059107 0.000589 2.148170 15 7 0 -1.327599 0.229880 -0.572130 16 7 0 -2.166967 -0.647012 -0.378122 17 7 0 -3.026394 -1.376716 -0.298727 18 1 0 0.614816 0.846772 -0.353952 19 1 0 0.450411 -0.905012 -0.347235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532121 0.000000 3 C 2.592134 1.489073 0.000000 4 C 3.867827 2.483005 1.401025 0.000000 5 C 5.011470 3.765930 2.419412 1.386380 0.000000 6 C 5.209448 4.281379 2.792920 2.407872 1.394431 7 C 4.357363 3.800384 2.419602 2.784154 2.413663 8 C 2.967671 2.532388 1.400319 2.416049 2.786632 9 H 2.602735 2.773821 2.165285 3.405144 3.868371 10 H 4.973676 4.674186 3.399201 3.866997 3.395912 11 H 6.265561 5.364646 3.876250 3.388987 2.151280 12 H 5.970868 4.626021 3.400147 2.143557 1.083054 13 H 4.179193 2.656725 2.144227 1.082081 2.150330 14 O 2.383986 1.217101 2.370513 2.807819 4.193568 15 N 1.464282 2.506237 3.868193 4.985179 6.245444 16 N 2.302184 2.970035 4.405856 5.363158 6.681146 17 N 3.350010 3.805490 5.215214 6.027812 7.358037 18 H 1.088678 2.162024 2.822535 4.150807 5.141934 19 H 1.095735 2.152232 2.882143 4.189419 5.206769 6 7 8 9 10 6 C 0.000000 7 C 1.391744 0.000000 8 C 2.409763 1.389872 0.000000 9 H 3.381955 2.133463 1.081903 0.000000 10 H 2.150232 1.082844 2.144598 2.449123 0.000000 11 H 1.083331 2.148505 3.390790 4.272437 2.476541 12 H 2.151951 3.395128 3.869685 4.951404 4.290896 13 H 3.393708 3.866161 3.391548 4.295617 4.948997 14 O 5.012731 4.789256 3.636307 3.984016 5.742578 15 N 6.590838 5.803628 4.415126 4.034383 6.426574 16 N 7.165808 6.491564 5.121981 4.845828 7.178112 17 N 7.938715 7.351561 6.017449 5.803069 8.069322 18 H 5.146672 4.160723 2.840955 2.283453 4.640089 19 H 5.245960 4.284412 2.962535 2.436002 4.780355 11 12 13 14 15 11 H 0.000000 12 H 2.478532 0.000000 13 H 4.289703 2.479438 0.000000 14 O 6.074061 4.845940 2.478610 0.000000 15 N 7.660489 7.126771 5.045456 2.743118 0.000000 16 N 8.242370 7.483045 5.252789 2.833530 1.229275 17 N 9.006673 8.082039 5.785012 3.428483 2.354104 18 H 6.153835 6.146017 4.611826 3.127084 2.049666 19 H 6.258773 6.199583 4.615646 3.053818 2.121291 16 17 18 19 16 N 0.000000 17 N 1.130215 0.000000 18 H 3.157576 4.266773 0.000000 19 H 2.630244 3.508992 1.759494 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 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 1.431815 1.015986 -0.236319 2 6 0 0.562854 -0.245879 -0.236164 3 6 0 -0.909412 -0.085678 -0.080894 4 6 0 -1.709610 -1.235670 -0.089401 5 6 0 -3.085147 -1.135509 0.051722 6 6 0 -3.680164 0.116056 0.206567 7 6 0 -2.894557 1.264804 0.218888 8 6 0 -1.515657 1.166989 0.074621 9 1 0 -0.924443 2.072972 0.087815 10 1 0 -3.354999 2.237371 0.339955 11 1 0 -4.754941 0.194600 0.317435 12 1 0 -3.696401 -2.029534 0.042036 13 1 0 -1.235666 -2.201070 -0.208898 14 8 0 1.084672 -1.340121 -0.344204 15 7 0 2.831081 0.761516 -0.584773 16 7 0 3.485456 0.066886 0.190082 17 7 0 4.208250 -0.534540 0.817172 18 1 0 1.063708 1.721783 -0.978994 19 1 0 1.351125 1.501223 0.742797 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0037040 0.4590578 0.4118432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.7456938643 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 19. 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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.431815 1.015986 -0.236319 2 C 2 1.9255 1.100 0.562854 -0.245879 -0.236164 3 C 3 1.9255 1.100 -0.909412 -0.085678 -0.080894 4 C 4 1.9255 1.100 -1.709610 -1.235670 -0.089401 5 C 5 1.9255 1.100 -3.085147 -1.135509 0.051722 6 C 6 1.9255 1.100 -3.680164 0.116056 0.206567 7 C 7 1.9255 1.100 -2.894557 1.264804 0.218888 8 C 8 1.9255 1.100 -1.515657 1.166989 0.074621 9 H 9 1.4430 1.100 -0.924443 2.072972 0.087815 10 H 10 1.4430 1.100 -3.354999 2.237371 0.339955 11 H 11 1.4430 1.100 -4.754941 0.194600 0.317435 12 H 12 1.4430 1.100 -3.696401 -2.029534 0.042036 13 H 13 1.4430 1.100 -1.235666 -2.201070 -0.208898 14 O 14 1.7500 1.100 1.084672 -1.340121 -0.344204 15 N 15 1.8300 1.100 2.831081 0.761516 -0.584773 16 N 16 1.8300 1.100 3.485456 0.066886 0.190082 17 N 17 1.8300 1.100 4.208250 -0.534540 0.817172 18 H 18 1.4430 1.100 1.063708 1.721783 -0.978994 19 H 19 1.4430 1.100 1.351125 1.501223 0.742797 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199631/Gau-618332.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000225 -0.000012 0.000027 Ang= 0.03 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= 8659803. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1008 784. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 994 762. Error on total polarization charges = 0.01515 SCF Done: E(RB3LYP) = -548.646494122 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0039 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 -0.000008475 -0.000006655 -0.000011787 2 6 0.000025987 -0.000000163 -0.000021598 3 6 0.000015090 -0.000000214 -0.000000553 4 6 -0.000010826 0.000000811 -0.000010032 5 6 -0.000003675 -0.000003284 0.000008429 6 6 0.000005804 -0.000002827 -0.000004338 7 6 0.000002739 -0.000000941 0.000006417 8 6 -0.000015760 -0.000000110 -0.000008656 9 1 0.000002035 0.000000903 0.000001100 10 1 -0.000000009 -0.000001792 -0.000000293 11 1 0.000000912 -0.000003633 -0.000001526 12 1 0.000002278 -0.000002975 -0.000001657 13 1 0.000005495 -0.000001704 0.000004773 14 8 -0.000032817 0.000001014 0.000017827 15 7 0.000018559 0.000012178 0.000007810 16 7 -0.000021697 -0.000013630 0.000003986 17 7 0.000010787 0.000011121 0.000000057 18 1 0.000006373 0.000005876 0.000007414 19 1 -0.000002800 0.000006025 0.000002626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032817 RMS 0.000009835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037134 RMS 0.000005782 Search for a local minimum. Step number 9 out of a maximum of 96 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 1 2 3 4 5 6 7 8 9 DE= -5.43D-08 DEPred=-3.44D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.68D-03 DXMaxT set to 1.58D-01 ITU= 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00220 0.00589 0.00893 0.01725 0.02088 Eigenvalues --- 0.02157 0.02177 0.02191 0.02206 0.02211 Eigenvalues --- 0.02216 0.02232 0.03585 0.05921 0.06957 Eigenvalues --- 0.11428 0.11596 0.14010 0.15702 0.15883 Eigenvalues --- 0.15997 0.15999 0.16009 0.16108 0.21872 Eigenvalues --- 0.21995 0.22139 0.23526 0.24263 0.25102 Eigenvalues --- 0.26917 0.27744 0.30359 0.31053 0.33856 Eigenvalues --- 0.34989 0.35571 0.35603 0.35621 0.35724 Eigenvalues --- 0.35966 0.37833 0.42352 0.42661 0.46177 Eigenvalues --- 0.46641 0.47528 0.47960 0.81201 0.95914 Eigenvalues --- 1.49057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.48290054D-09. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 0.92426 0.22458 -0.14885 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89529 -0.00001 0.00000 -0.00002 -0.00002 2.89527 R2 2.76709 -0.00001 0.00001 -0.00003 -0.00002 2.76707 R3 2.05730 0.00000 -0.00000 0.00001 0.00001 2.05731 R4 2.07064 -0.00001 0.00000 -0.00002 -0.00001 2.07063 R5 2.81394 -0.00000 -0.00000 0.00000 -0.00000 2.81394 R6 2.29999 0.00004 -0.00001 0.00004 0.00003 2.30002 R7 2.64755 -0.00000 -0.00000 0.00000 0.00000 2.64755 R8 2.64622 -0.00001 0.00000 -0.00001 -0.00001 2.64621 R9 2.61988 0.00000 -0.00000 0.00001 0.00001 2.61989 R10 2.04484 -0.00000 0.00000 -0.00001 -0.00001 2.04483 R11 2.63509 0.00000 -0.00000 0.00001 0.00001 2.63510 R12 2.04668 -0.00000 0.00000 -0.00001 -0.00000 2.04667 R13 2.63002 -0.00000 0.00000 -0.00001 -0.00000 2.63001 R14 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R15 2.62648 0.00001 -0.00000 0.00001 0.00001 2.62649 R16 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R17 2.04450 -0.00000 0.00000 -0.00001 -0.00000 2.04449 R18 2.32299 0.00001 0.00000 0.00001 0.00001 2.32301 R19 2.13580 -0.00001 0.00000 -0.00001 -0.00001 2.13579 A1 1.98108 -0.00001 -0.00002 -0.00002 -0.00004 1.98104 A2 1.92011 -0.00001 0.00002 -0.00007 -0.00005 1.92006 A3 1.89956 0.00000 -0.00001 0.00000 -0.00000 1.89956 A4 1.84776 0.00001 -0.00000 0.00005 0.00005 1.84782 A5 1.93903 0.00000 0.00001 0.00002 0.00002 1.93906 A6 1.87295 0.00000 0.00000 0.00002 0.00002 1.87297 A7 2.06254 -0.00001 -0.00000 -0.00002 -0.00003 2.06252 A8 2.09127 0.00000 -0.00000 0.00001 0.00001 2.09128 A9 2.12926 0.00001 0.00000 0.00002 0.00002 2.12928 A10 2.06663 -0.00000 0.00000 -0.00001 -0.00000 2.06663 A11 2.13633 -0.00000 -0.00000 -0.00001 -0.00001 2.13632 A12 2.08022 0.00000 -0.00000 0.00002 0.00002 2.08024 A13 2.10222 -0.00000 -0.00000 -0.00000 -0.00000 2.10222 A14 2.07467 0.00001 -0.00001 0.00005 0.00004 2.07471 A15 2.10629 -0.00001 0.00001 -0.00005 -0.00003 2.10625 A16 2.09384 -0.00000 0.00000 -0.00001 -0.00001 2.09383 A17 2.09372 0.00000 -0.00000 0.00002 0.00001 2.09374 A18 2.09562 -0.00000 0.00000 -0.00001 -0.00001 2.09561 A19 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A20 2.09414 0.00000 -0.00000 0.00001 0.00000 2.09414 A21 2.09355 -0.00000 0.00000 -0.00001 -0.00000 2.09355 A22 2.09556 0.00000 -0.00000 0.00001 0.00001 2.09557 A23 2.09706 -0.00000 0.00000 -0.00001 -0.00001 2.09705 A24 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A25 2.09902 -0.00000 0.00000 -0.00002 -0.00002 2.09900 A26 2.11049 0.00000 -0.00001 0.00003 0.00002 2.11051 A27 2.07367 -0.00000 0.00001 -0.00001 -0.00001 2.07366 A28 2.04529 -0.00001 0.00000 -0.00002 -0.00002 2.04528 A29 3.25292 -0.00000 -0.00003 0.00000 -0.00003 3.25289 A30 3.05994 0.00000 0.00016 -0.00013 0.00003 3.05997 D1 -2.99764 0.00000 0.00007 0.00008 0.00015 -2.99749 D2 0.15991 -0.00000 0.00010 0.00000 0.00010 0.16001 D3 -0.93098 0.00000 0.00007 0.00008 0.00016 -0.93083 D4 2.22657 0.00000 0.00010 0.00001 0.00011 2.22668 D5 1.11656 0.00000 0.00008 0.00007 0.00015 1.11670 D6 -2.00908 -0.00000 0.00011 -0.00000 0.00010 -2.00898 D7 -1.13303 -0.00000 -0.00008 0.00004 -0.00004 -1.13307 D8 3.04224 0.00001 -0.00009 0.00011 0.00001 3.04225 D9 1.01442 -0.00000 -0.00010 0.00004 -0.00005 1.01436 D10 3.13397 -0.00000 -0.00006 -0.00008 -0.00015 3.13382 D11 -0.00969 -0.00000 -0.00006 -0.00007 -0.00013 -0.00982 D12 -0.02395 0.00000 -0.00009 -0.00001 -0.00010 -0.02405 D13 3.11558 0.00000 -0.00009 0.00000 -0.00008 3.11550 D14 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D15 -0.00093 0.00000 -0.00001 0.00001 0.00001 -0.00092 D16 0.00219 -0.00000 -0.00000 -0.00001 -0.00001 0.00217 D17 -3.14052 -0.00000 -0.00001 -0.00000 -0.00001 -3.14053 D18 -3.13922 0.00000 0.00001 -0.00000 0.00000 -3.13921 D19 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D20 0.00029 0.00000 0.00001 0.00001 0.00002 0.00031 D21 3.13880 0.00000 0.00000 0.00001 0.00001 3.13881 D22 -0.00263 0.00000 -0.00000 0.00000 0.00000 -0.00263 D23 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13945 D24 3.14010 -0.00000 0.00000 -0.00001 -0.00001 3.14010 D25 -0.00100 -0.00000 0.00000 -0.00001 -0.00001 -0.00101 D26 0.00058 0.00000 0.00000 0.00001 0.00001 0.00059 D27 -3.14098 0.00000 -0.00000 0.00001 0.00001 -3.14097 D28 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14149 D29 0.00012 0.00000 -0.00000 0.00001 0.00001 0.00013 D30 0.00190 -0.00000 -0.00000 -0.00000 -0.00000 0.00189 D31 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D32 -3.13973 -0.00000 0.00000 -0.00001 -0.00000 -3.13973 D33 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D34 -0.00233 -0.00000 -0.00000 -0.00001 -0.00001 -0.00234 D35 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D36 3.14018 -0.00000 -0.00000 -0.00001 -0.00001 3.14016 D37 0.00161 -0.00000 0.00000 -0.00001 -0.00001 0.00160 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-3.596194D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4643 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4891 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2171 -DE/DX = 0.0 ! ! R7 R(3,4) 1.401 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4003 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3864 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0821 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3917 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3899 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0828 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R18 R(15,16) 1.2293 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1302 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.5078 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.0139 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.8366 -DE/DX = 0.0 ! ! A4 A(15,1,18) 105.8689 -DE/DX = 0.0 ! ! A5 A(15,1,19) 111.0984 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.3123 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1748 -DE/DX = 0.0 ! ! A8 A(1,2,14) 119.8212 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.9974 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4091 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.4028 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.188 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4486 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.8699 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.6815 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9683 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9616 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0701 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0629 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9854 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9517 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.067 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1528 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.7802 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.265 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.9223 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.8125 -DE/DX = 0.0 ! ! A28 A(1,15,16) 117.1867 -DE/DX = 0.0 ! ! A29 L(15,16,17,13,-1) 186.3787 -DE/DX = 0.0 ! ! A30 L(15,16,17,13,-2) 175.3218 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -171.7521 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 9.1622 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -53.3414 -DE/DX = 0.0 ! ! D4 D(18,1,2,14) 127.5728 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 63.9739 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) -115.1119 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -64.9179 -DE/DX = 0.0 ! ! D8 D(18,1,15,16) 174.3076 -DE/DX = 0.0 ! ! D9 D(19,1,15,16) 58.1219 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.5632 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -0.5552 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -1.3721 -DE/DX = 0.0 ! ! D13 D(14,2,3,8) 178.5095 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) -179.9892 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -0.0533 -DE/DX = 0.0 ! ! D16 D(8,3,4,5) 0.1253 -DE/DX = 0.0 ! ! D17 D(8,3,4,13) -179.9388 -DE/DX = 0.0 ! ! D18 D(2,3,8,7) -179.8638 -DE/DX = 0.0 ! ! D19 D(2,3,8,9) -0.0408 -DE/DX = 0.0 ! ! D20 D(4,3,8,7) 0.0169 -DE/DX = 0.0 ! ! D21 D(4,3,8,9) 179.8399 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -0.1506 -DE/DX = 0.0 ! ! D23 D(3,4,5,12) 179.8776 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 179.9147 -DE/DX = 0.0 ! ! D25 D(13,4,5,12) -0.0571 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0331 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -179.9649 -DE/DX = 0.0 ! ! D28 D(12,5,6,7) -179.9951 -DE/DX = 0.0 ! ! D29 D(12,5,6,11) 0.0069 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 0.1086 -DE/DX = 0.0 ! ! D31 D(5,6,7,10) -179.9437 -DE/DX = 0.0 ! ! D32 D(11,6,7,8) -179.8933 -DE/DX = 0.0 ! ! D33 D(11,6,7,10) 0.0544 -DE/DX = 0.0 ! ! D34 D(6,7,8,3) -0.1333 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) -179.96 -DE/DX = 0.0 ! ! D36 D(10,7,8,3) 179.9188 -DE/DX = 0.0 ! ! D37 D(10,7,8,9) 0.0921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000463 0.026700 0.012291 2 6 0 -0.002452 0.016303 1.544376 3 6 0 1.309252 0.005017 2.249106 4 6 0 1.313225 0.004876 3.650125 5 6 0 2.510347 -0.005203 4.349301 6 6 0 3.720973 -0.018463 3.657456 7 6 0 3.728657 -0.020891 2.265735 8 6 0 2.529754 -0.007825 1.562738 9 1 0 2.559404 -0.010655 0.481245 10 1 0 4.667913 -0.032102 1.727011 11 1 0 4.656572 -0.026915 4.203521 12 1 0 2.504231 -0.003231 5.432336 13 1 0 0.367155 0.013819 4.175264 14 8 0 -1.059107 0.000589 2.148170 15 7 0 -1.327599 0.229880 -0.572130 16 7 0 -2.166967 -0.647012 -0.378122 17 7 0 -3.026394 -1.376716 -0.298727 18 1 0 0.614816 0.846772 -0.353952 19 1 0 0.450411 -0.905012 -0.347235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532121 0.000000 3 C 2.592134 1.489073 0.000000 4 C 3.867827 2.483005 1.401025 0.000000 5 C 5.011470 3.765930 2.419412 1.386380 0.000000 6 C 5.209448 4.281379 2.792920 2.407872 1.394431 7 C 4.357363 3.800384 2.419602 2.784154 2.413663 8 C 2.967671 2.532388 1.400319 2.416049 2.786632 9 H 2.602735 2.773821 2.165285 3.405144 3.868371 10 H 4.973676 4.674186 3.399201 3.866997 3.395912 11 H 6.265561 5.364646 3.876250 3.388987 2.151280 12 H 5.970868 4.626021 3.400147 2.143557 1.083054 13 H 4.179193 2.656725 2.144227 1.082081 2.150330 14 O 2.383986 1.217101 2.370513 2.807819 4.193568 15 N 1.464282 2.506237 3.868193 4.985179 6.245444 16 N 2.302184 2.970035 4.405856 5.363158 6.681146 17 N 3.350010 3.805490 5.215214 6.027812 7.358037 18 H 1.088678 2.162024 2.822535 4.150807 5.141934 19 H 1.095735 2.152232 2.882143 4.189419 5.206769 6 7 8 9 10 6 C 0.000000 7 C 1.391744 0.000000 8 C 2.409763 1.389872 0.000000 9 H 3.381955 2.133463 1.081903 0.000000 10 H 2.150232 1.082844 2.144598 2.449123 0.000000 11 H 1.083331 2.148505 3.390790 4.272437 2.476541 12 H 2.151951 3.395128 3.869685 4.951404 4.290896 13 H 3.393708 3.866161 3.391548 4.295617 4.948997 14 O 5.012731 4.789256 3.636307 3.984016 5.742578 15 N 6.590838 5.803628 4.415126 4.034383 6.426574 16 N 7.165808 6.491564 5.121981 4.845828 7.178112 17 N 7.938715 7.351561 6.017449 5.803069 8.069322 18 H 5.146672 4.160723 2.840955 2.283453 4.640089 19 H 5.245960 4.284412 2.962535 2.436002 4.780355 11 12 13 14 15 11 H 0.000000 12 H 2.478532 0.000000 13 H 4.289703 2.479438 0.000000 14 O 6.074061 4.845940 2.478610 0.000000 15 N 7.660489 7.126771 5.045456 2.743118 0.000000 16 N 8.242370 7.483045 5.252789 2.833530 1.229275 17 N 9.006673 8.082039 5.785012 3.428483 2.354104 18 H 6.153835 6.146017 4.611826 3.127084 2.049666 19 H 6.258773 6.199583 4.615646 3.053818 2.121291 16 17 18 19 16 N 0.000000 17 N 1.130215 0.000000 18 H 3.157576 4.266773 0.000000 19 H 2.630244 3.508992 1.759494 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 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 1.431815 1.015986 -0.236319 2 6 0 0.562854 -0.245879 -0.236164 3 6 0 -0.909412 -0.085678 -0.080894 4 6 0 -1.709610 -1.235670 -0.089401 5 6 0 -3.085147 -1.135509 0.051722 6 6 0 -3.680164 0.116056 0.206567 7 6 0 -2.894557 1.264804 0.218888 8 6 0 -1.515657 1.166989 0.074621 9 1 0 -0.924443 2.072972 0.087815 10 1 0 -3.354999 2.237371 0.339955 11 1 0 -4.754941 0.194600 0.317435 12 1 0 -3.696401 -2.029534 0.042036 13 1 0 -1.235666 -2.201070 -0.208898 14 8 0 1.084672 -1.340121 -0.344204 15 7 0 2.831081 0.761516 -0.584773 16 7 0 3.485456 0.066886 0.190082 17 7 0 4.208250 -0.534540 0.817172 18 1 0 1.063708 1.721783 -0.978994 19 1 0 1.351125 1.501223 0.742797 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0037040 0.4590578 0.4118432 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13450 -14.49688 -14.39133 -14.37177 -10.28380 Alpha occ. eigenvalues -- -10.23652 -10.20072 -10.19679 -10.19299 -10.19211 Alpha occ. eigenvalues -- -10.18902 -10.18846 -1.15870 -1.06953 -0.99821 Alpha occ. eigenvalues -- -0.87978 -0.79957 -0.76944 -0.76363 -0.65887 Alpha occ. eigenvalues -- -0.62664 -0.59047 -0.54733 -0.53909 -0.53409 Alpha occ. eigenvalues -- -0.51884 -0.48314 -0.47581 -0.47432 -0.45768 Alpha occ. eigenvalues -- -0.45131 -0.44158 -0.43510 -0.40478 -0.37840 Alpha occ. eigenvalues -- -0.37663 -0.36172 -0.32486 -0.29028 -0.27768 Alpha occ. eigenvalues -- -0.27489 -0.26647 Alpha virt. eigenvalues -- -0.08112 -0.04496 -0.02986 -0.00852 0.00227 Alpha virt. eigenvalues -- 0.01391 0.01657 0.02374 0.03730 0.03859 Alpha virt. eigenvalues -- 0.04355 0.04753 0.06349 0.06585 0.07102 Alpha virt. eigenvalues -- 0.07739 0.08040 0.09096 0.10147 0.10309 Alpha virt. eigenvalues -- 0.11106 0.11989 0.12709 0.13252 0.13412 Alpha virt. eigenvalues -- 0.13639 0.14516 0.14726 0.15147 0.15826 Alpha virt. eigenvalues -- 0.16001 0.16879 0.17655 0.18253 0.18653 Alpha virt. eigenvalues -- 0.19260 0.19510 0.19869 0.20442 0.21048 Alpha virt. eigenvalues -- 0.21213 0.21839 0.22160 0.22627 0.23368 Alpha virt. eigenvalues -- 0.23534 0.23666 0.24261 0.25139 0.26091 Alpha virt. eigenvalues -- 0.26256 0.27167 0.27352 0.28042 0.28350 Alpha virt. eigenvalues -- 0.28464 0.29274 0.29627 0.30387 0.31224 Alpha virt. eigenvalues -- 0.31981 0.32668 0.33589 0.34791 0.35245 Alpha virt. eigenvalues -- 0.36329 0.37110 0.38704 0.41756 0.45121 Alpha virt. eigenvalues -- 0.45785 0.46783 0.48112 0.49240 0.50271 Alpha virt. eigenvalues -- 0.51216 0.51542 0.52370 0.53330 0.53925 Alpha virt. eigenvalues -- 0.55169 0.55828 0.58305 0.58420 0.59117 Alpha virt. eigenvalues -- 0.60080 0.61396 0.61546 0.61978 0.63131 Alpha virt. eigenvalues -- 0.64138 0.64454 0.66188 0.66736 0.67819 Alpha virt. eigenvalues -- 0.68886 0.70335 0.70534 0.70831 0.71485 Alpha virt. eigenvalues -- 0.72472 0.73850 0.74778 0.75443 0.77107 Alpha virt. eigenvalues -- 0.77541 0.78373 0.79113 0.79998 0.80348 Alpha virt. eigenvalues -- 0.80932 0.81888 0.82427 0.82792 0.83028 Alpha virt. eigenvalues -- 0.83896 0.84608 0.84856 0.86602 0.88382 Alpha virt. eigenvalues -- 0.89409 0.89711 0.91752 0.93269 0.95808 Alpha virt. eigenvalues -- 0.96882 0.98359 0.99309 1.00783 1.01537 Alpha virt. eigenvalues -- 1.02836 1.05413 1.06692 1.08796 1.09696 Alpha virt. eigenvalues -- 1.12079 1.12692 1.14266 1.14985 1.16465 Alpha virt. eigenvalues -- 1.18470 1.19055 1.20925 1.21644 1.22489 Alpha virt. eigenvalues -- 1.23514 1.24763 1.26500 1.29046 1.29270 Alpha virt. eigenvalues -- 1.30315 1.31779 1.32703 1.33103 1.33749 Alpha virt. eigenvalues -- 1.34698 1.35227 1.36623 1.40554 1.43640 Alpha virt. eigenvalues -- 1.46645 1.47950 1.49917 1.50165 1.53835 Alpha virt. eigenvalues -- 1.54685 1.57093 1.57345 1.60452 1.62143 Alpha virt. eigenvalues -- 1.62949 1.63478 1.65641 1.67423 1.69122 Alpha virt. eigenvalues -- 1.72827 1.76925 1.78364 1.78717 1.82120 Alpha virt. eigenvalues -- 1.86764 1.88736 1.92564 1.94477 1.97045 Alpha virt. eigenvalues -- 1.97986 2.00112 2.03045 2.05576 2.08304 Alpha virt. eigenvalues -- 2.16473 2.17909 2.21970 2.22646 2.27564 Alpha virt. eigenvalues -- 2.32586 2.32879 2.34027 2.38442 2.42587 Alpha virt. eigenvalues -- 2.48479 2.55567 2.59373 2.63070 2.65142 Alpha virt. eigenvalues -- 2.65914 2.66630 2.72508 2.73734 2.74826 Alpha virt. eigenvalues -- 2.75809 2.76746 2.77186 2.81833 2.82702 Alpha virt. eigenvalues -- 2.83199 2.83407 2.88815 2.94571 2.97237 Alpha virt. eigenvalues -- 2.98359 3.01507 3.07685 3.08096 3.10604 Alpha virt. eigenvalues -- 3.11703 3.13756 3.16745 3.19521 3.26377 Alpha virt. eigenvalues -- 3.27216 3.27832 3.28563 3.29678 3.31031 Alpha virt. eigenvalues -- 3.33935 3.36095 3.37805 3.39301 3.40863 Alpha virt. eigenvalues -- 3.42159 3.44784 3.45573 3.47005 3.47909 Alpha virt. eigenvalues -- 3.50532 3.54415 3.55173 3.56494 3.58239 Alpha virt. eigenvalues -- 3.59463 3.60908 3.61484 3.63059 3.64590 Alpha virt. eigenvalues -- 3.65757 3.68196 3.73088 3.74526 3.75240 Alpha virt. eigenvalues -- 3.76293 3.77859 3.82329 3.85593 3.86075 Alpha virt. eigenvalues -- 3.88488 3.90586 3.92052 3.93578 3.95998 Alpha virt. eigenvalues -- 3.96719 3.98868 4.03844 4.07503 4.08557 Alpha virt. eigenvalues -- 4.11755 4.16474 4.21034 4.34199 4.36535 Alpha virt. eigenvalues -- 4.45102 4.48754 4.53051 4.57230 4.61548 Alpha virt. eigenvalues -- 4.63218 4.64397 4.65509 4.67620 4.78242 Alpha virt. eigenvalues -- 4.79314 4.81140 4.81710 4.91219 5.00250 Alpha virt. eigenvalues -- 5.00927 5.03995 5.08452 5.15542 5.21490 Alpha virt. eigenvalues -- 5.23654 5.28271 5.29982 5.40787 5.73937 Alpha virt. eigenvalues -- 6.04680 6.21679 6.81533 6.86462 7.04606 Alpha virt. eigenvalues -- 7.23871 7.28365 23.66348 23.91457 23.98434 Alpha virt. eigenvalues -- 24.00233 24.07696 24.11252 24.15273 24.17406 Alpha virt. eigenvalues -- 35.30619 35.57520 36.14733 50.03722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.804699 -0.173374 -0.015260 -0.332715 -0.054361 -0.008063 2 C -0.173374 7.957959 -3.017287 0.581209 -0.208302 -0.017919 3 C -0.015260 -3.017287 9.553083 -0.983325 0.254465 -0.548938 4 C -0.332715 0.581209 -0.983325 7.889729 -0.416739 0.274144 5 C -0.054361 -0.208302 0.254465 -0.416739 6.011805 0.213064 6 C -0.008063 -0.017919 -0.548938 0.274144 0.213064 5.346062 7 C -0.035690 0.219278 0.037339 -0.659396 0.366924 0.051463 8 C 0.180118 0.106719 -0.112897 -1.139297 -0.266688 0.410465 9 H -0.007932 0.013506 -0.087453 0.021964 -0.005826 0.020234 10 H 0.002027 -0.000712 0.032543 -0.003905 0.020896 -0.082310 11 H 0.000096 0.000156 -0.003607 0.024792 -0.081498 0.452981 12 H 0.000136 0.005008 0.018665 -0.056461 0.441700 -0.078311 13 H 0.001660 0.008259 -0.119500 0.482356 -0.058814 0.030150 14 O -0.048826 0.243677 -0.020442 0.093627 0.052281 -0.002770 15 N 0.478461 -0.273703 0.151242 -0.047288 -0.009110 -0.001500 16 N -0.200333 0.197679 -0.047192 0.054839 0.005990 0.002298 17 N -0.211324 0.193842 -0.092179 0.027222 0.002508 0.000613 18 H 0.436451 -0.066870 0.039310 0.009022 0.000722 -0.000915 19 H 0.379119 -0.007979 -0.019872 0.030118 0.000845 0.000424 7 8 9 10 11 12 1 C -0.035690 0.180118 -0.007932 0.002027 0.000096 0.000136 2 C 0.219278 0.106719 0.013506 -0.000712 0.000156 0.005008 3 C 0.037339 -0.112897 -0.087453 0.032543 -0.003607 0.018665 4 C -0.659396 -1.139297 0.021964 -0.003905 0.024792 -0.056461 5 C 0.366924 -0.266688 -0.005826 0.020896 -0.081498 0.441700 6 C 0.051463 0.410465 0.020234 -0.082310 0.452981 -0.078311 7 C 6.564832 -0.390426 -0.070430 0.438430 -0.075554 0.021758 8 C -0.390426 7.740558 0.447955 -0.061675 0.026604 -0.008084 9 H -0.070430 0.447955 0.548234 -0.005127 -0.000341 0.000093 10 H 0.438430 -0.061675 -0.005127 0.550142 -0.005002 -0.000322 11 H -0.075554 0.026604 -0.000341 -0.005002 0.549790 -0.005040 12 H 0.021758 -0.008084 0.000093 -0.000322 -0.005040 0.551705 13 H -0.008442 0.002635 -0.000314 0.000084 -0.000312 -0.005221 14 O -0.012618 -0.149595 0.000379 0.000027 0.000003 0.000136 15 N 0.008767 -0.015659 -0.000818 -0.000020 0.000001 -0.000003 16 N -0.005771 0.000971 0.000640 0.000007 -0.000001 0.000001 17 N -0.003070 0.002945 0.000248 0.000002 -0.000000 0.000001 18 H -0.002032 -0.024775 -0.000061 -0.000004 0.000000 -0.000001 19 H 0.003244 -0.036046 -0.001118 0.000004 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.001660 -0.048826 0.478461 -0.200333 -0.211324 0.436451 2 C 0.008259 0.243677 -0.273703 0.197679 0.193842 -0.066870 3 C -0.119500 -0.020442 0.151242 -0.047192 -0.092179 0.039310 4 C 0.482356 0.093627 -0.047288 0.054839 0.027222 0.009022 5 C -0.058814 0.052281 -0.009110 0.005990 0.002508 0.000722 6 C 0.030150 -0.002770 -0.001500 0.002298 0.000613 -0.000915 7 C -0.008442 -0.012618 0.008767 -0.005771 -0.003070 -0.002032 8 C 0.002635 -0.149595 -0.015659 0.000971 0.002945 -0.024775 9 H -0.000314 0.000379 -0.000818 0.000640 0.000248 -0.000061 10 H 0.000084 0.000027 -0.000020 0.000007 0.000002 -0.000004 11 H -0.000312 0.000003 0.000001 -0.000001 -0.000000 0.000000 12 H -0.005221 0.000136 -0.000003 0.000001 0.000001 -0.000001 13 H 0.530492 0.007892 -0.000337 0.000177 0.000186 0.000023 14 O 0.007892 8.339616 0.105794 -0.003622 -0.097860 0.002265 15 N -0.000337 0.105794 9.426326 -0.173657 -2.082931 -0.111441 16 N 0.000177 -0.003622 -0.173657 6.647921 -0.136824 0.053800 17 N 0.000186 -0.097860 -2.082931 -0.136824 9.679579 0.008460 18 H 0.000023 0.002265 -0.111441 0.053800 0.008460 0.515153 19 H 0.000016 0.001702 0.019504 -0.025306 -0.009887 -0.030949 19 1 C 0.379119 2 C -0.007979 3 C -0.019872 4 C 0.030118 5 C 0.000845 6 C 0.000424 7 C 0.003244 8 C -0.036046 9 H -0.001118 10 H 0.000004 11 H 0.000000 12 H -0.000001 13 H 0.000016 14 O 0.001702 15 N 0.019504 16 N -0.025306 17 N -0.009887 18 H -0.030949 19 H 0.512764 Mulliken charges: 1 1 C -0.194889 2 C 0.238854 3 C 0.981303 4 C 0.150105 5 C -0.269860 6 C -0.061170 7 C -0.448604 8 C -0.713828 9 H 0.126167 10 H 0.114915 11 H 0.116933 12 H 0.114242 13 H 0.129009 14 O -0.511664 15 N -0.473627 16 N 0.628384 17 N -0.281530 18 H 0.171841 19 H 0.183417 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160369 2 C 0.238854 3 C 0.981303 4 C 0.279115 5 C -0.155619 6 C 0.055763 7 C -0.333688 8 C -0.587661 14 O -0.511664 15 N -0.473627 16 N 0.628384 17 N -0.281530 Electronic spatial extent (au): = 2526.0811 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8143 Y= 3.8800 Z= 0.7014 Tot= 7.0251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3026 YY= -65.9765 ZZ= -72.7042 XY= 5.3742 XZ= -0.8548 YZ= 1.2187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6415 YY= 4.6846 ZZ= -2.0431 XY= 5.3742 XZ= -0.8548 YZ= 1.2187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -97.6425 YYY= 7.7461 ZZZ= -1.4377 XYY= -16.1001 XXY= 10.7353 XXZ= -2.7820 XZZ= 7.1147 YZZ= 0.9571 YYZ= 1.4431 XYZ= 3.9291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2851.4167 YYYY= -445.7107 ZZZZ= -135.8945 XXXY= 44.6405 XXXZ= -82.5946 YYYX= 6.9715 YYYZ= 3.7934 ZZZX= 3.2940 ZZZY= 1.7561 XXYY= -535.0071 XXZZ= -550.0288 YYZZ= -105.1144 XXYZ= 31.6984 YYXZ= -0.0264 ZZXY= 1.4421 N-N= 6.157456938643D+02 E-N=-2.509926688182D+03 KE= 5.464955527119D+02 B after Tr= -0.007201 0.006766 0.003944 Rot= 0.999997 0.000656 -0.000932 0.002029 Ang= 0.27 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 N,1,B14,2,A13,3,D12,0 N,15,B15,1,A14,2,D13,0 N,16,B16,1,A15,2,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.5321213 B2=1.48907289 B3=1.40102488 B4=1.38638014 B5=1.3944315 B6=1.39174404 B7=1.40031893 B8=1.08190261 B9=1.08284372 B10=1.08333063 B11=1.08305408 B12=1.08208059 B13=1.2171006 B14=1.46428156 B15=1.22927541 B16=1.13021504 B17=1.08867753 B18=1.09573457 A1=118.17484978 A2=118.40913924 A3=120.44859047 A4=119.96828756 A5=120.06289779 A6=119.1879902 A7=120.92232461 A8=119.78017976 A9=119.98536711 A10=120.07013989 A11=120.68146223 A12=119.82122068 A13=113.50775417 A14=117.18668021 A15=153.20439487 A16=110.01392444 A17=108.83664696 D1=179.56319194 D2=-179.98917846 D3=-0.15056683 D4=0.03314547 D5=0.12532934 D6=179.83990145 D7=179.91882899 D8=-179.96488844 D9=-179.9950767 D10=179.91474795 D11=-179.08578121 D12=-171.75205292 D13=-64.91786382 D14=-59.72303231 D15=-53.34142413 D16=63.97390377 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C8H7N3O1\ESSELMAN\21-Ja n-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\C8 H7ON3 alpha-azidoacetophenone (H2O)\\0,1\C,-0.0004627444,0.0267001974, 0.0122913096\C,-0.0024520847,0.0163033343,1.5443760447\C,1.3092516245, 0.0050170581,2.249105839\C,1.3132248867,0.0048759152,3.6501250791\C,2. 5103470664,-0.0052030076,4.3493008778\C,3.7209726308,-0.0184625045,3.6 574561507\C,3.7286574651,-0.0208913284,2.2657354425\C,2.5297543171,-0. 0078252099,1.5627375936\H,2.5594039334,-0.0106553631,0.4812450368\H,4. 6679131676,-0.0321023871,1.7270114221\H,4.6565724322,-0.0269154525,4.2 035209952\H,2.5042306497,-0.003230998,5.4323358895\H,0.3671554331,0.01 38190675,4.1752641227\O,-1.0591069352,0.0005891908,2.1481702727\N,-1.3 275989028,0.2298803878,-0.5721296923\N,-2.1669671483,-0.6470117826,-0. 3781217116\N,-3.0263937598,-1.3767161035,-0.2987268851\H,0.6148155065, 0.8467717723,-0.3539518518\H,0.4504107801,-0.9050121232,-0.347235423\\ Version=ES64L-G16RevC.01\State=1-A\HF=-548.6464941\RMSD=9.822e-09\RMSF =9.835e-06\Dipole=2.7632939,0.0371141,0.0440135\Quadrupole=-3.6768886, -1.7867885,5.463677,-1.2762916,-1.1762781,0.2063664\PG=C01 [X(C8H7N3O1 )]\\@ The archive entry for this job was punched. THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 1 hours 22 minutes 32.4 seconds. Elapsed time: 0 days 1 hours 22 minutes 45.4 seconds. File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 21 16:10:00 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/199631/Gau-618332.chk" ------------------------------------- C8H7ON3 alpha-azidoacetophenone (H2O) ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0004627444,0.0267001974,0.0122913096 C,0,-0.0024520847,0.0163033343,1.5443760447 C,0,1.3092516245,0.0050170581,2.249105839 C,0,1.3132248867,0.0048759152,3.6501250791 C,0,2.5103470664,-0.0052030076,4.3493008778 C,0,3.7209726308,-0.0184625045,3.6574561507 C,0,3.7286574651,-0.0208913284,2.2657354425 C,0,2.5297543171,-0.0078252099,1.5627375936 H,0,2.5594039334,-0.0106553631,0.4812450368 H,0,4.6679131676,-0.0321023871,1.7270114221 H,0,4.6565724322,-0.0269154525,4.2035209952 H,0,2.5042306497,-0.003230998,5.4323358895 H,0,0.3671554331,0.0138190675,4.1752641227 O,0,-1.0591069352,0.0005891908,2.1481702727 N,0,-1.3275989028,0.2298803878,-0.5721296923 N,0,-2.1669671483,-0.6470117826,-0.3781217116 N,0,-3.0263937598,-1.3767161035,-0.2987268851 H,0,0.6148155065,0.8467717723,-0.3539518518 H,0,0.4504107801,-0.9050121232,-0.347235423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4643 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0957 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4891 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2171 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.401 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4003 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3864 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0821 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3944 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0831 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3917 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3899 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.2293 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1302 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 113.5078 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.0139 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 108.8366 calculate D2E/DX2 analytically ! ! A4 A(15,1,18) 105.8689 calculate D2E/DX2 analytically ! ! A5 A(15,1,19) 111.0984 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.3123 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1748 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 119.8212 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.9974 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.4091 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.4028 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.188 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.4486 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.8699 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.6815 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9683 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.9616 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0701 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0629 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9854 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.9517 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.067 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1528 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.7802 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.265 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.9223 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.8125 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 117.1867 calculate D2E/DX2 analytically ! ! A29 L(15,16,17,13,-1) 186.3787 calculate D2E/DX2 analytically ! ! A30 L(15,16,17,13,-2) 175.3218 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -171.7521 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 9.1622 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -53.3414 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,14) 127.5728 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 63.9739 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) -115.1119 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -64.9179 calculate D2E/DX2 analytically ! ! D8 D(18,1,15,16) 174.3076 calculate D2E/DX2 analytically ! ! D9 D(19,1,15,16) 58.1219 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 179.5632 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -0.5552 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,4) -1.3721 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,8) 178.5095 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,5) -179.9892 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -0.0533 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,5) 0.1253 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,13) -179.9388 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,7) -179.8638 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,9) -0.0408 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,7) 0.0169 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,9) 179.8399 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) -0.1506 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,12) 179.8776 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 179.9147 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,12) -0.0571 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 0.0331 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -179.9649 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,7) -179.9951 calculate D2E/DX2 analytically ! ! D29 D(12,5,6,11) 0.0069 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) 0.1086 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,10) -179.9437 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,8) -179.8933 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,10) 0.0544 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,3) -0.1333 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,9) -179.96 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,3) 179.9188 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,9) 0.0921 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 -0.000463 0.026700 0.012291 2 6 0 -0.002452 0.016303 1.544376 3 6 0 1.309252 0.005017 2.249106 4 6 0 1.313225 0.004876 3.650125 5 6 0 2.510347 -0.005203 4.349301 6 6 0 3.720973 -0.018463 3.657456 7 6 0 3.728657 -0.020891 2.265735 8 6 0 2.529754 -0.007825 1.562738 9 1 0 2.559404 -0.010655 0.481245 10 1 0 4.667913 -0.032102 1.727011 11 1 0 4.656572 -0.026915 4.203521 12 1 0 2.504231 -0.003231 5.432336 13 1 0 0.367155 0.013819 4.175264 14 8 0 -1.059107 0.000589 2.148170 15 7 0 -1.327599 0.229880 -0.572130 16 7 0 -2.166967 -0.647012 -0.378122 17 7 0 -3.026394 -1.376716 -0.298727 18 1 0 0.614816 0.846772 -0.353952 19 1 0 0.450411 -0.905012 -0.347235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532121 0.000000 3 C 2.592134 1.489073 0.000000 4 C 3.867827 2.483005 1.401025 0.000000 5 C 5.011470 3.765930 2.419412 1.386380 0.000000 6 C 5.209448 4.281379 2.792920 2.407872 1.394431 7 C 4.357363 3.800384 2.419602 2.784154 2.413663 8 C 2.967671 2.532388 1.400319 2.416049 2.786632 9 H 2.602735 2.773821 2.165285 3.405144 3.868371 10 H 4.973676 4.674186 3.399201 3.866997 3.395912 11 H 6.265561 5.364646 3.876250 3.388987 2.151280 12 H 5.970868 4.626021 3.400147 2.143557 1.083054 13 H 4.179193 2.656725 2.144227 1.082081 2.150330 14 O 2.383986 1.217101 2.370513 2.807819 4.193568 15 N 1.464282 2.506237 3.868193 4.985179 6.245444 16 N 2.302184 2.970035 4.405856 5.363158 6.681146 17 N 3.350010 3.805490 5.215214 6.027812 7.358037 18 H 1.088678 2.162024 2.822535 4.150807 5.141934 19 H 1.095735 2.152232 2.882143 4.189419 5.206769 6 7 8 9 10 6 C 0.000000 7 C 1.391744 0.000000 8 C 2.409763 1.389872 0.000000 9 H 3.381955 2.133463 1.081903 0.000000 10 H 2.150232 1.082844 2.144598 2.449123 0.000000 11 H 1.083331 2.148505 3.390790 4.272437 2.476541 12 H 2.151951 3.395128 3.869685 4.951404 4.290896 13 H 3.393708 3.866161 3.391548 4.295617 4.948997 14 O 5.012731 4.789256 3.636307 3.984016 5.742578 15 N 6.590838 5.803628 4.415126 4.034383 6.426574 16 N 7.165808 6.491564 5.121981 4.845828 7.178112 17 N 7.938715 7.351561 6.017449 5.803069 8.069322 18 H 5.146672 4.160723 2.840955 2.283453 4.640089 19 H 5.245960 4.284412 2.962535 2.436002 4.780355 11 12 13 14 15 11 H 0.000000 12 H 2.478532 0.000000 13 H 4.289703 2.479438 0.000000 14 O 6.074061 4.845940 2.478610 0.000000 15 N 7.660489 7.126771 5.045456 2.743118 0.000000 16 N 8.242370 7.483045 5.252789 2.833530 1.229275 17 N 9.006673 8.082039 5.785012 3.428483 2.354104 18 H 6.153835 6.146017 4.611826 3.127084 2.049666 19 H 6.258773 6.199583 4.615646 3.053818 2.121291 16 17 18 19 16 N 0.000000 17 N 1.130215 0.000000 18 H 3.157576 4.266773 0.000000 19 H 2.630244 3.508992 1.759494 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 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 1.431815 1.015986 -0.236319 2 6 0 0.562854 -0.245879 -0.236164 3 6 0 -0.909412 -0.085678 -0.080894 4 6 0 -1.709610 -1.235670 -0.089401 5 6 0 -3.085147 -1.135509 0.051722 6 6 0 -3.680164 0.116056 0.206567 7 6 0 -2.894557 1.264804 0.218888 8 6 0 -1.515657 1.166989 0.074621 9 1 0 -0.924443 2.072972 0.087815 10 1 0 -3.354999 2.237371 0.339955 11 1 0 -4.754941 0.194600 0.317435 12 1 0 -3.696401 -2.029534 0.042036 13 1 0 -1.235666 -2.201070 -0.208898 14 8 0 1.084672 -1.340121 -0.344204 15 7 0 2.831081 0.761516 -0.584773 16 7 0 3.485456 0.066886 0.190082 17 7 0 4.208250 -0.534540 0.817172 18 1 0 1.063708 1.721783 -0.978994 19 1 0 1.351125 1.501223 0.742797 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0037040 0.4590578 0.4118432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.7456938643 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 19. 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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.431815 1.015986 -0.236319 2 C 2 1.9255 1.100 0.562854 -0.245879 -0.236164 3 C 3 1.9255 1.100 -0.909412 -0.085678 -0.080894 4 C 4 1.9255 1.100 -1.709610 -1.235670 -0.089401 5 C 5 1.9255 1.100 -3.085147 -1.135509 0.051722 6 C 6 1.9255 1.100 -3.680164 0.116056 0.206567 7 C 7 1.9255 1.100 -2.894557 1.264804 0.218888 8 C 8 1.9255 1.100 -1.515657 1.166989 0.074621 9 H 9 1.4430 1.100 -0.924443 2.072972 0.087815 10 H 10 1.4430 1.100 -3.354999 2.237371 0.339955 11 H 11 1.4430 1.100 -4.754941 0.194600 0.317435 12 H 12 1.4430 1.100 -3.696401 -2.029534 0.042036 13 H 13 1.4430 1.100 -1.235666 -2.201070 -0.208898 14 O 14 1.7500 1.100 1.084672 -1.340121 -0.344204 15 N 15 1.8300 1.100 2.831081 0.761516 -0.584773 16 N 16 1.8300 1.100 3.485456 0.066886 0.190082 17 N 17 1.8300 1.100 4.208250 -0.534540 0.817172 18 H 18 1.4430 1.100 1.063708 1.721783 -0.978994 19 H 19 1.4430 1.100 1.351125 1.501223 0.742797 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199631/Gau-618332.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= 8659803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1502 1322. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 994 762. Error on total polarization charges = 0.01515 SCF Done: E(RB3LYP) = -548.646494122 A.U. after 1 cycles NFock= 1 Conv=0.86D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 366 NBasis= 366 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 366 NOA= 42 NOB= 42 NVA= 324 NVB= 324 **** Warning!!: The largest alpha MO coefficient is 0.16009228D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.27D-14 1.67D-09 XBig12= 2.03D+02 7.83D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.27D-14 1.67D-09 XBig12= 5.96D+01 1.27D+00. 57 vectors produced by pass 2 Test12= 2.27D-14 1.67D-09 XBig12= 1.07D+00 2.16D-01. 57 vectors produced by pass 3 Test12= 2.27D-14 1.67D-09 XBig12= 7.94D-03 9.77D-03. 57 vectors produced by pass 4 Test12= 2.27D-14 1.67D-09 XBig12= 2.52D-05 5.68D-04. 54 vectors produced by pass 5 Test12= 2.27D-14 1.67D-09 XBig12= 4.49D-08 2.14D-05. 25 vectors produced by pass 6 Test12= 2.27D-14 1.67D-09 XBig12= 5.98D-11 8.32D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 1.67D-09 XBig12= 8.66D-14 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 367 with 60 vectors. Isotropic polarizability for W= 0.000000 162.94 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13450 -14.49688 -14.39133 -14.37177 -10.28379 Alpha occ. eigenvalues -- -10.23652 -10.20072 -10.19679 -10.19299 -10.19211 Alpha occ. eigenvalues -- -10.18901 -10.18846 -1.15870 -1.06953 -0.99821 Alpha occ. eigenvalues -- -0.87978 -0.79957 -0.76944 -0.76363 -0.65887 Alpha occ. eigenvalues -- -0.62664 -0.59047 -0.54733 -0.53909 -0.53409 Alpha occ. eigenvalues -- -0.51884 -0.48314 -0.47581 -0.47432 -0.45768 Alpha occ. eigenvalues -- -0.45131 -0.44158 -0.43510 -0.40478 -0.37840 Alpha occ. eigenvalues -- -0.37663 -0.36172 -0.32486 -0.29028 -0.27768 Alpha occ. eigenvalues -- -0.27489 -0.26647 Alpha virt. eigenvalues -- -0.08112 -0.04496 -0.02986 -0.00852 0.00227 Alpha virt. eigenvalues -- 0.01391 0.01657 0.02374 0.03730 0.03859 Alpha virt. eigenvalues -- 0.04355 0.04753 0.06349 0.06585 0.07102 Alpha virt. eigenvalues -- 0.07739 0.08040 0.09096 0.10147 0.10309 Alpha virt. eigenvalues -- 0.11106 0.11989 0.12709 0.13252 0.13412 Alpha virt. eigenvalues -- 0.13639 0.14516 0.14726 0.15147 0.15826 Alpha virt. eigenvalues -- 0.16001 0.16879 0.17655 0.18253 0.18653 Alpha virt. eigenvalues -- 0.19260 0.19510 0.19869 0.20442 0.21048 Alpha virt. eigenvalues -- 0.21213 0.21839 0.22160 0.22627 0.23368 Alpha virt. eigenvalues -- 0.23534 0.23666 0.24261 0.25139 0.26091 Alpha virt. eigenvalues -- 0.26256 0.27167 0.27352 0.28042 0.28350 Alpha virt. eigenvalues -- 0.28464 0.29274 0.29627 0.30387 0.31224 Alpha virt. eigenvalues -- 0.31981 0.32668 0.33589 0.34791 0.35245 Alpha virt. eigenvalues -- 0.36329 0.37110 0.38704 0.41756 0.45121 Alpha virt. eigenvalues -- 0.45785 0.46783 0.48112 0.49240 0.50271 Alpha virt. eigenvalues -- 0.51216 0.51542 0.52370 0.53330 0.53925 Alpha virt. eigenvalues -- 0.55169 0.55828 0.58305 0.58420 0.59117 Alpha virt. eigenvalues -- 0.60080 0.61396 0.61546 0.61978 0.63131 Alpha virt. eigenvalues -- 0.64138 0.64454 0.66188 0.66736 0.67819 Alpha virt. eigenvalues -- 0.68886 0.70335 0.70534 0.70831 0.71485 Alpha virt. eigenvalues -- 0.72472 0.73850 0.74778 0.75443 0.77107 Alpha virt. eigenvalues -- 0.77541 0.78373 0.79113 0.79998 0.80348 Alpha virt. eigenvalues -- 0.80932 0.81888 0.82427 0.82792 0.83028 Alpha virt. eigenvalues -- 0.83896 0.84608 0.84856 0.86602 0.88382 Alpha virt. eigenvalues -- 0.89409 0.89711 0.91752 0.93269 0.95808 Alpha virt. eigenvalues -- 0.96882 0.98359 0.99309 1.00783 1.01537 Alpha virt. eigenvalues -- 1.02836 1.05413 1.06692 1.08796 1.09696 Alpha virt. eigenvalues -- 1.12079 1.12692 1.14266 1.14985 1.16465 Alpha virt. eigenvalues -- 1.18470 1.19055 1.20925 1.21644 1.22489 Alpha virt. eigenvalues -- 1.23514 1.24763 1.26500 1.29046 1.29270 Alpha virt. eigenvalues -- 1.30315 1.31779 1.32703 1.33103 1.33749 Alpha virt. eigenvalues -- 1.34698 1.35227 1.36623 1.40554 1.43640 Alpha virt. eigenvalues -- 1.46645 1.47950 1.49917 1.50165 1.53835 Alpha virt. eigenvalues -- 1.54685 1.57093 1.57345 1.60452 1.62143 Alpha virt. eigenvalues -- 1.62949 1.63478 1.65641 1.67423 1.69122 Alpha virt. eigenvalues -- 1.72827 1.76925 1.78364 1.78717 1.82120 Alpha virt. eigenvalues -- 1.86764 1.88736 1.92564 1.94477 1.97045 Alpha virt. eigenvalues -- 1.97986 2.00112 2.03045 2.05576 2.08304 Alpha virt. eigenvalues -- 2.16473 2.17909 2.21970 2.22646 2.27564 Alpha virt. eigenvalues -- 2.32586 2.32879 2.34027 2.38442 2.42587 Alpha virt. eigenvalues -- 2.48479 2.55567 2.59373 2.63070 2.65142 Alpha virt. eigenvalues -- 2.65914 2.66630 2.72508 2.73734 2.74826 Alpha virt. eigenvalues -- 2.75809 2.76746 2.77186 2.81833 2.82702 Alpha virt. eigenvalues -- 2.83199 2.83407 2.88815 2.94571 2.97237 Alpha virt. eigenvalues -- 2.98359 3.01507 3.07685 3.08096 3.10604 Alpha virt. eigenvalues -- 3.11703 3.13756 3.16745 3.19521 3.26377 Alpha virt. eigenvalues -- 3.27216 3.27832 3.28563 3.29678 3.31031 Alpha virt. eigenvalues -- 3.33935 3.36095 3.37805 3.39301 3.40863 Alpha virt. eigenvalues -- 3.42159 3.44784 3.45573 3.47005 3.47909 Alpha virt. eigenvalues -- 3.50532 3.54415 3.55173 3.56494 3.58239 Alpha virt. eigenvalues -- 3.59463 3.60908 3.61484 3.63059 3.64590 Alpha virt. eigenvalues -- 3.65757 3.68196 3.73088 3.74526 3.75240 Alpha virt. eigenvalues -- 3.76293 3.77859 3.82329 3.85593 3.86075 Alpha virt. eigenvalues -- 3.88488 3.90586 3.92052 3.93578 3.95998 Alpha virt. eigenvalues -- 3.96719 3.98868 4.03844 4.07503 4.08557 Alpha virt. eigenvalues -- 4.11755 4.16474 4.21034 4.34199 4.36535 Alpha virt. eigenvalues -- 4.45102 4.48754 4.53051 4.57230 4.61548 Alpha virt. eigenvalues -- 4.63218 4.64397 4.65509 4.67620 4.78242 Alpha virt. eigenvalues -- 4.79314 4.81140 4.81710 4.91219 5.00250 Alpha virt. eigenvalues -- 5.00927 5.03995 5.08452 5.15542 5.21490 Alpha virt. eigenvalues -- 5.23654 5.28271 5.29982 5.40787 5.73937 Alpha virt. eigenvalues -- 6.04680 6.21679 6.81533 6.86462 7.04606 Alpha virt. eigenvalues -- 7.23871 7.28365 23.66348 23.91457 23.98434 Alpha virt. eigenvalues -- 24.00233 24.07696 24.11252 24.15273 24.17406 Alpha virt. eigenvalues -- 35.30619 35.57520 36.14733 50.03722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.804700 -0.173373 -0.015261 -0.332715 -0.054361 -0.008063 2 C -0.173373 7.957959 -3.017289 0.581209 -0.208302 -0.017919 3 C -0.015261 -3.017289 9.553086 -0.983325 0.254464 -0.548938 4 C -0.332715 0.581209 -0.983325 7.889729 -0.416739 0.274144 5 C -0.054361 -0.208302 0.254464 -0.416739 6.011804 0.213064 6 C -0.008063 -0.017919 -0.548938 0.274144 0.213064 5.346061 7 C -0.035690 0.219278 0.037339 -0.659396 0.366924 0.051463 8 C 0.180118 0.106719 -0.112897 -1.139297 -0.266688 0.410465 9 H -0.007932 0.013506 -0.087453 0.021964 -0.005826 0.020234 10 H 0.002027 -0.000712 0.032543 -0.003905 0.020896 -0.082311 11 H 0.000096 0.000156 -0.003607 0.024792 -0.081498 0.452981 12 H 0.000136 0.005008 0.018665 -0.056461 0.441700 -0.078311 13 H 0.001660 0.008259 -0.119500 0.482356 -0.058814 0.030150 14 O -0.048826 0.243677 -0.020442 0.093627 0.052281 -0.002770 15 N 0.478461 -0.273702 0.151242 -0.047288 -0.009110 -0.001500 16 N -0.200333 0.197678 -0.047192 0.054839 0.005990 0.002298 17 N -0.211324 0.193842 -0.092179 0.027222 0.002508 0.000613 18 H 0.436451 -0.066870 0.039310 0.009022 0.000722 -0.000915 19 H 0.379119 -0.007979 -0.019872 0.030118 0.000845 0.000424 7 8 9 10 11 12 1 C -0.035690 0.180118 -0.007932 0.002027 0.000096 0.000136 2 C 0.219278 0.106719 0.013506 -0.000712 0.000156 0.005008 3 C 0.037339 -0.112897 -0.087453 0.032543 -0.003607 0.018665 4 C -0.659396 -1.139297 0.021964 -0.003905 0.024792 -0.056461 5 C 0.366924 -0.266688 -0.005826 0.020896 -0.081498 0.441700 6 C 0.051463 0.410465 0.020234 -0.082311 0.452981 -0.078311 7 C 6.564832 -0.390426 -0.070430 0.438430 -0.075554 0.021758 8 C -0.390426 7.740558 0.447955 -0.061675 0.026604 -0.008084 9 H -0.070430 0.447955 0.548234 -0.005127 -0.000341 0.000093 10 H 0.438430 -0.061675 -0.005127 0.550142 -0.005002 -0.000322 11 H -0.075554 0.026604 -0.000341 -0.005002 0.549790 -0.005040 12 H 0.021758 -0.008084 0.000093 -0.000322 -0.005040 0.551705 13 H -0.008442 0.002635 -0.000314 0.000084 -0.000312 -0.005221 14 O -0.012618 -0.149595 0.000379 0.000027 0.000003 0.000136 15 N 0.008767 -0.015659 -0.000818 -0.000020 0.000001 -0.000003 16 N -0.005771 0.000971 0.000640 0.000007 -0.000001 0.000001 17 N -0.003070 0.002945 0.000248 0.000002 -0.000000 0.000001 18 H -0.002032 -0.024775 -0.000061 -0.000004 0.000000 -0.000001 19 H 0.003244 -0.036046 -0.001118 0.000004 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.001660 -0.048826 0.478461 -0.200333 -0.211324 0.436451 2 C 0.008259 0.243677 -0.273702 0.197678 0.193842 -0.066870 3 C -0.119500 -0.020442 0.151242 -0.047192 -0.092179 0.039310 4 C 0.482356 0.093627 -0.047288 0.054839 0.027222 0.009022 5 C -0.058814 0.052281 -0.009110 0.005990 0.002508 0.000722 6 C 0.030150 -0.002770 -0.001500 0.002298 0.000613 -0.000915 7 C -0.008442 -0.012618 0.008767 -0.005771 -0.003070 -0.002032 8 C 0.002635 -0.149595 -0.015659 0.000971 0.002945 -0.024775 9 H -0.000314 0.000379 -0.000818 0.000640 0.000248 -0.000061 10 H 0.000084 0.000027 -0.000020 0.000007 0.000002 -0.000004 11 H -0.000312 0.000003 0.000001 -0.000001 -0.000000 0.000000 12 H -0.005221 0.000136 -0.000003 0.000001 0.000001 -0.000001 13 H 0.530492 0.007892 -0.000337 0.000177 0.000186 0.000023 14 O 0.007892 8.339616 0.105794 -0.003622 -0.097860 0.002265 15 N -0.000337 0.105794 9.426325 -0.173657 -2.082931 -0.111441 16 N 0.000177 -0.003622 -0.173657 6.647922 -0.136824 0.053800 17 N 0.000186 -0.097860 -2.082931 -0.136824 9.679579 0.008460 18 H 0.000023 0.002265 -0.111441 0.053800 0.008460 0.515153 19 H 0.000016 0.001702 0.019504 -0.025306 -0.009887 -0.030949 19 1 C 0.379119 2 C -0.007979 3 C -0.019872 4 C 0.030118 5 C 0.000845 6 C 0.000424 7 C 0.003244 8 C -0.036046 9 H -0.001118 10 H 0.000004 11 H 0.000000 12 H -0.000001 13 H 0.000016 14 O 0.001702 15 N 0.019504 16 N -0.025306 17 N -0.009887 18 H -0.030949 19 H 0.512764 Mulliken charges: 1 1 C -0.194889 2 C 0.238854 3 C 0.981303 4 C 0.150105 5 C -0.269860 6 C -0.061169 7 C -0.448604 8 C -0.713828 9 H 0.126167 10 H 0.114915 11 H 0.116933 12 H 0.114241 13 H 0.129009 14 O -0.511664 15 N -0.473626 16 N 0.628383 17 N -0.281529 18 H 0.171841 19 H 0.183417 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160369 2 C 0.238854 3 C 0.981303 4 C 0.279114 5 C -0.155619 6 C 0.055764 7 C -0.333688 8 C -0.587661 14 O -0.511664 15 N -0.473626 16 N 0.628383 17 N -0.281529 APT charges: 1 1 C 0.397481 2 C 1.332391 3 C -0.423579 4 C 0.013802 5 C -0.121186 6 C 0.050610 7 C -0.125391 8 C 0.036829 9 H 0.070425 10 H 0.049339 11 H 0.052032 12 H 0.046314 13 H 0.093437 14 O -1.012763 15 N -1.013146 16 N 1.242861 17 N -0.700403 18 H 0.032947 19 H -0.022000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.408428 2 C 1.332391 3 C -0.423579 4 C 0.107239 5 C -0.074871 6 C 0.102642 7 C -0.076053 8 C 0.107254 14 O -1.012763 15 N -1.013146 16 N 1.242861 17 N -0.700403 Electronic spatial extent (au): = 2526.0811 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8143 Y= 3.8800 Z= 0.7014 Tot= 7.0251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3026 YY= -65.9765 ZZ= -72.7042 XY= 5.3742 XZ= -0.8548 YZ= 1.2187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6415 YY= 4.6846 ZZ= -2.0431 XY= 5.3742 XZ= -0.8548 YZ= 1.2187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -97.6426 YYY= 7.7461 ZZZ= -1.4377 XYY= -16.1000 XXY= 10.7353 XXZ= -2.7820 XZZ= 7.1147 YZZ= 0.9571 YYZ= 1.4431 XYZ= 3.9291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2851.4165 YYYY= -445.7108 ZZZZ= -135.8945 XXXY= 44.6405 XXXZ= -82.5946 YYYX= 6.9715 YYYZ= 3.7934 ZZZX= 3.2941 ZZZY= 1.7561 XXYY= -535.0071 XXZZ= -550.0287 YYZZ= -105.1144 XXYZ= 31.6984 YYXZ= -0.0264 ZZXY= 1.4421 N-N= 6.157456938643D+02 E-N=-2.509926683086D+03 KE= 5.464955496013D+02 Exact polarizability: 219.851 -20.588 165.574 6.764 -5.577 103.407 Approx polarizability: 245.425 -36.496 211.809 16.200 -16.133 132.587 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 --- -6.3580 -0.0011 -0.0007 0.0007 9.6326 15.0098 Low frequencies --- 38.2133 44.5252 78.5443 Diagonal vibrational polarizability: 38.1717379 10.4502204 63.5555688 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 -- 37.8098 44.1623 78.3874 Red. masses -- 7.4243 5.5769 6.1262 Frc consts -- 0.0063 0.0064 0.0222 IR Inten -- 0.5775 1.2852 5.8316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.07 0.00 -0.07 -0.22 -0.00 -0.13 0.23 2 6 -0.01 -0.04 0.21 -0.01 -0.07 -0.09 -0.05 -0.10 -0.03 3 6 -0.02 -0.02 0.10 0.00 -0.03 -0.04 -0.05 -0.05 -0.01 4 6 -0.06 0.01 -0.11 -0.04 0.00 -0.16 -0.09 -0.02 0.06 5 6 -0.07 0.04 -0.26 -0.04 0.04 -0.09 -0.09 0.05 0.07 6 6 -0.05 0.04 -0.18 0.02 0.04 0.10 -0.04 0.08 -0.01 7 6 -0.01 0.01 0.04 0.07 0.01 0.21 0.00 0.05 -0.08 8 6 -0.00 -0.02 0.17 0.06 -0.02 0.14 0.00 -0.02 -0.07 9 1 0.03 -0.04 0.33 0.09 -0.05 0.23 0.03 -0.04 -0.13 10 1 0.00 0.01 0.10 0.11 0.01 0.36 0.04 0.07 -0.14 11 1 -0.06 0.06 -0.30 0.03 0.07 0.16 -0.04 0.13 -0.01 12 1 -0.10 0.06 -0.43 -0.07 0.07 -0.19 -0.12 0.07 0.13 13 1 -0.07 0.01 -0.16 -0.09 -0.00 -0.30 -0.14 -0.04 0.11 14 8 -0.01 -0.06 0.38 -0.03 -0.08 -0.04 -0.10 -0.10 -0.24 15 7 -0.06 -0.06 -0.10 0.02 -0.14 -0.13 -0.04 -0.08 0.05 16 7 0.08 0.03 -0.14 -0.01 0.07 0.07 0.14 0.08 0.04 17 7 0.20 0.11 -0.21 -0.04 0.24 0.27 0.30 0.24 0.00 18 1 -0.10 -0.05 0.11 0.03 -0.17 -0.34 -0.03 0.07 0.43 19 1 0.11 -0.03 0.08 -0.02 0.06 -0.29 0.07 -0.37 0.36 4 5 6 A A A Frequencies -- 152.0288 165.7387 223.8432 Red. masses -- 5.2925 5.8883 3.4562 Frc consts -- 0.0721 0.0953 0.1020 IR Inten -- 0.4271 4.0609 9.0779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 -0.15 -0.03 0.00 0.03 -0.00 0.23 2 6 0.02 -0.02 0.05 0.03 -0.16 -0.01 0.02 0.01 0.05 3 6 0.05 -0.04 0.29 0.04 -0.18 -0.04 0.03 -0.00 -0.04 4 6 0.04 -0.03 0.24 -0.08 -0.09 -0.02 0.04 -0.01 -0.04 5 6 0.01 0.01 -0.04 -0.07 0.08 0.01 0.05 -0.00 -0.00 6 6 0.00 0.03 -0.26 0.07 0.15 0.02 0.06 -0.00 0.03 7 6 0.03 0.01 -0.06 0.20 0.06 -0.01 0.06 0.00 -0.01 8 6 0.06 -0.03 0.24 0.17 -0.11 -0.04 0.05 0.00 -0.06 9 1 0.07 -0.04 0.33 0.26 -0.17 -0.06 0.05 -0.00 -0.08 10 1 0.03 0.02 -0.18 0.32 0.12 -0.01 0.06 0.00 -0.01 11 1 -0.03 0.07 -0.57 0.09 0.27 0.06 0.07 -0.00 0.09 12 1 -0.01 0.02 -0.13 -0.18 0.16 0.03 0.04 0.00 0.02 13 1 0.04 -0.04 0.33 -0.20 -0.16 -0.02 0.04 -0.00 -0.05 14 8 0.01 -0.00 -0.21 0.13 -0.12 0.04 0.04 0.02 0.02 15 7 -0.02 -0.00 -0.09 -0.09 0.26 0.12 -0.09 -0.09 -0.19 16 7 -0.05 0.02 -0.04 -0.11 0.11 -0.00 -0.07 0.01 -0.12 17 7 -0.12 0.02 0.04 -0.12 0.00 -0.10 -0.20 0.06 0.08 18 1 -0.06 -0.06 -0.08 -0.23 -0.12 -0.03 -0.09 0.27 0.55 19 1 0.03 0.07 -0.08 -0.31 -0.03 -0.01 0.30 -0.34 0.42 7 8 9 A A A Frequencies -- 322.5212 337.2125 407.9517 Red. masses -- 7.4034 8.6569 2.8387 Frc consts -- 0.4537 0.5800 0.2783 IR Inten -- 10.4668 15.1510 0.0569 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.01 0.23 -0.06 0.02 -0.00 -0.00 -0.00 2 6 0.03 0.12 -0.00 0.10 -0.08 -0.02 -0.01 0.01 -0.06 3 6 -0.06 -0.18 -0.01 -0.03 -0.03 -0.00 -0.01 0.00 -0.05 4 6 -0.20 -0.12 0.01 -0.14 0.02 0.02 0.02 -0.02 0.22 5 6 -0.22 0.03 0.03 -0.17 0.03 0.02 -0.02 0.01 -0.17 6 6 -0.14 0.08 0.01 -0.20 0.01 0.02 -0.00 0.00 -0.05 7 6 -0.02 -0.01 0.00 -0.14 -0.04 0.02 0.02 -0.02 0.22 8 6 -0.03 -0.17 -0.00 -0.12 -0.06 0.01 -0.02 0.01 -0.17 9 1 0.04 -0.22 -0.01 -0.15 -0.03 0.02 -0.04 0.03 -0.41 10 1 0.11 0.05 -0.01 -0.09 -0.01 0.02 0.05 -0.04 0.47 11 1 -0.13 0.17 0.01 -0.20 0.03 0.01 -0.01 0.01 -0.10 12 1 -0.29 0.08 0.04 -0.14 0.01 0.01 -0.04 0.03 -0.36 13 1 -0.34 -0.20 0.02 -0.22 -0.03 0.03 0.05 -0.04 0.52 14 8 0.36 0.28 -0.03 -0.00 -0.13 0.03 -0.00 0.00 0.02 15 7 0.01 -0.17 -0.04 0.36 0.29 -0.12 -0.00 0.00 0.00 16 7 0.02 -0.09 0.03 0.26 0.14 -0.14 -0.00 -0.00 0.00 17 7 0.08 -0.01 0.03 -0.18 -0.10 0.12 0.00 0.00 0.00 18 1 0.18 0.20 -0.04 0.11 0.07 0.22 0.02 0.07 0.05 19 1 0.17 0.20 -0.02 0.29 -0.26 0.13 -0.01 -0.08 0.04 10 11 12 A A A Frequencies -- 426.5140 466.6898 572.2477 Red. masses -- 3.2702 6.9611 5.8966 Frc consts -- 0.3505 0.8933 1.1377 IR Inten -- 0.4955 4.5176 22.2521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.07 -0.19 0.00 -0.02 -0.00 0.06 2 6 0.03 -0.02 0.20 0.17 -0.19 -0.05 0.02 -0.03 0.19 3 6 0.03 -0.01 0.24 0.08 0.15 -0.03 -0.01 0.02 -0.14 4 6 -0.00 0.01 -0.03 0.05 0.23 0.01 0.00 0.02 -0.03 5 6 -0.02 0.02 -0.17 0.02 0.09 0.02 0.01 0.00 0.06 6 6 0.01 -0.02 0.20 -0.16 -0.02 -0.01 -0.01 0.01 -0.09 7 6 -0.02 0.00 -0.07 -0.18 0.01 0.03 -0.00 -0.00 0.07 8 6 -0.02 0.01 -0.14 -0.13 0.13 0.03 -0.01 0.01 -0.04 9 1 -0.06 0.04 -0.41 -0.29 0.24 0.08 -0.01 0.01 0.10 10 1 -0.03 0.02 -0.19 -0.22 -0.01 0.06 0.02 -0.02 0.28 11 1 0.03 -0.04 0.44 -0.17 -0.12 -0.03 -0.01 -0.00 -0.09 12 1 -0.04 0.03 -0.42 0.18 -0.02 0.02 0.04 -0.02 0.27 13 1 -0.02 0.02 -0.16 0.06 0.23 0.03 0.02 0.00 0.15 14 8 0.01 -0.01 -0.09 0.38 -0.11 -0.04 0.02 -0.01 -0.06 15 7 -0.00 -0.01 -0.01 -0.10 -0.03 0.03 -0.08 -0.18 -0.10 16 7 0.01 0.01 -0.01 -0.09 -0.05 0.00 0.14 0.37 0.19 17 7 -0.01 -0.00 -0.00 0.01 0.05 -0.02 -0.08 -0.20 -0.11 18 1 -0.06 -0.23 -0.18 -0.19 -0.21 0.04 -0.12 -0.35 -0.23 19 1 0.01 0.28 -0.13 -0.19 -0.25 0.03 0.06 0.44 -0.17 13 14 15 A A A Frequencies -- 585.8383 630.1589 636.9981 Red. masses -- 3.1349 6.7717 7.8915 Frc consts -- 0.6339 1.5843 1.8866 IR Inten -- 8.7914 6.5871 39.6875 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.08 -0.10 -0.10 -0.01 -0.21 -0.17 -0.01 2 6 0.04 -0.01 0.23 -0.09 -0.01 -0.02 -0.19 -0.03 -0.03 3 6 -0.01 0.01 -0.14 -0.10 -0.12 0.01 -0.18 0.10 0.04 4 6 -0.01 0.00 -0.04 0.19 -0.25 -0.03 -0.13 0.03 0.02 5 6 0.00 -0.00 0.06 0.26 0.15 -0.02 -0.13 -0.22 -0.01 6 6 -0.02 0.01 -0.09 0.10 0.13 0.01 0.18 -0.09 -0.01 7 6 0.01 -0.01 0.07 -0.21 0.30 0.04 0.12 0.00 -0.02 8 6 -0.00 -0.01 -0.05 -0.24 -0.11 0.02 0.11 0.26 0.02 9 1 0.01 -0.01 0.10 -0.05 -0.23 -0.02 0.13 0.24 -0.01 10 1 0.04 -0.03 0.30 -0.16 0.33 0.01 -0.14 -0.12 -0.05 11 1 -0.01 0.01 -0.07 0.07 -0.26 -0.03 0.20 0.10 -0.01 12 1 0.03 -0.02 0.30 0.07 0.28 -0.01 -0.19 -0.18 -0.05 13 1 0.00 -0.02 0.16 0.14 -0.28 -0.05 0.12 0.15 -0.02 14 8 -0.02 -0.01 -0.07 0.05 0.05 0.00 0.15 0.14 0.01 15 7 0.02 0.07 0.04 -0.01 -0.00 0.04 -0.04 -0.01 0.09 16 7 -0.01 -0.16 -0.15 0.15 0.01 -0.10 0.30 0.02 -0.21 17 7 0.01 0.09 0.07 -0.02 -0.03 0.07 -0.05 -0.06 0.14 18 1 -0.10 -0.41 -0.30 -0.06 -0.10 -0.04 -0.07 -0.18 -0.09 19 1 0.00 0.54 -0.19 -0.16 -0.08 -0.02 -0.30 -0.12 -0.05 16 17 18 A A A Frequencies -- 699.3474 710.9783 772.4533 Red. masses -- 1.7645 6.3817 1.8398 Frc consts -- 0.5085 1.9006 0.6468 IR Inten -- 64.9623 22.5555 51.9673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.15 0.07 0.02 -0.03 -0.05 -0.05 2 6 0.00 0.00 -0.00 0.02 0.07 -0.10 -0.02 0.02 -0.01 3 6 -0.01 0.01 -0.10 0.20 -0.02 -0.02 0.03 -0.01 0.17 4 6 0.01 -0.00 0.08 0.08 0.16 0.04 0.00 0.03 -0.09 5 6 -0.01 0.02 -0.14 0.06 0.18 0.00 0.01 0.02 0.01 6 6 0.00 -0.00 0.07 -0.21 0.02 0.06 -0.04 0.01 -0.11 7 6 -0.01 0.01 -0.14 0.05 -0.20 -0.03 0.01 -0.03 0.00 8 6 0.01 -0.01 0.08 0.06 -0.20 0.02 -0.00 -0.02 -0.11 9 1 0.05 -0.04 0.52 -0.11 -0.09 -0.11 0.01 -0.03 0.14 10 1 0.02 -0.01 0.16 0.29 -0.06 -0.25 0.11 -0.06 0.59 11 1 0.05 -0.05 0.59 -0.23 0.05 -0.10 0.02 -0.02 0.42 12 1 0.02 -0.01 0.15 0.26 0.05 -0.23 0.09 -0.03 0.52 13 1 0.05 -0.04 0.50 -0.12 0.08 -0.09 -0.00 0.01 0.05 14 8 -0.00 -0.00 -0.00 -0.09 0.02 0.04 -0.01 0.04 0.01 15 7 -0.00 -0.00 0.00 -0.16 -0.09 0.13 0.00 0.01 0.01 16 7 0.00 0.00 -0.00 0.24 0.03 -0.19 0.01 0.00 0.00 17 7 -0.00 -0.00 0.00 -0.05 -0.04 0.10 0.00 -0.01 0.00 18 1 -0.01 -0.01 -0.01 -0.01 -0.00 -0.12 -0.00 0.11 0.09 19 1 -0.00 0.02 -0.01 -0.33 0.14 -0.03 -0.03 -0.23 0.05 19 20 21 A A A Frequencies -- 811.9505 858.4892 919.9511 Red. masses -- 5.6571 1.2544 5.8693 Frc consts -- 2.1974 0.5447 2.9266 IR Inten -- 14.1760 0.1732 109.7622 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.43 0.04 0.00 -0.00 -0.00 0.33 -0.24 0.02 2 6 0.11 -0.12 -0.13 -0.00 0.00 -0.01 0.19 0.16 -0.10 3 6 0.01 -0.01 0.10 0.00 -0.00 0.01 0.07 0.02 0.02 4 6 -0.04 -0.05 -0.02 -0.01 0.01 -0.08 -0.02 -0.10 0.02 5 6 -0.05 -0.08 -0.00 -0.01 0.01 -0.07 -0.09 -0.10 -0.00 6 6 0.07 -0.01 -0.06 -0.00 0.00 -0.01 0.01 0.02 -0.04 7 6 -0.07 0.11 0.01 0.01 -0.00 0.06 -0.04 0.07 -0.01 8 6 -0.04 0.11 -0.02 0.01 -0.01 0.08 -0.00 0.01 0.03 9 1 -0.02 0.10 0.03 -0.05 0.04 -0.52 0.02 0.00 -0.18 10 1 -0.18 0.03 0.27 -0.04 0.03 -0.44 -0.07 0.05 0.13 11 1 0.09 -0.06 0.21 0.01 -0.00 0.06 0.04 0.06 0.21 12 1 -0.12 -0.04 0.21 0.05 -0.04 0.53 -0.20 -0.03 0.05 13 1 -0.00 -0.03 -0.05 0.05 -0.03 0.46 -0.06 -0.10 -0.19 14 8 0.02 -0.24 0.01 0.00 -0.00 0.00 -0.06 0.06 0.03 15 7 -0.11 -0.09 0.08 -0.00 -0.00 0.00 -0.19 -0.06 0.21 16 7 0.09 0.00 -0.09 -0.00 0.00 -0.00 -0.02 0.08 -0.10 17 7 -0.01 -0.01 0.04 -0.00 0.00 -0.00 -0.12 0.08 -0.08 18 1 0.21 0.40 -0.08 0.01 0.00 -0.00 0.34 -0.45 -0.20 19 1 -0.05 0.39 0.04 -0.01 -0.00 -0.00 -0.00 0.06 -0.14 22 23 24 A A A Frequencies -- 949.7702 998.0457 1007.2368 Red. masses -- 1.4690 1.3937 2.2552 Frc consts -- 0.7808 0.8180 1.3480 IR Inten -- 3.4580 0.0621 8.8739 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.06 0.00 0.00 -0.02 0.00 0.03 -0.19 2 6 0.03 0.01 0.03 0.00 -0.00 0.02 0.03 -0.01 0.20 3 6 0.02 -0.00 0.04 0.00 -0.00 0.00 0.01 0.01 -0.09 4 6 -0.01 -0.00 -0.08 -0.01 0.01 -0.10 0.01 -0.02 0.03 5 6 -0.01 -0.01 -0.01 0.01 -0.01 0.08 -0.00 -0.02 0.04 6 6 0.01 -0.01 0.09 0.00 -0.00 0.02 -0.02 0.01 -0.08 7 6 -0.00 0.01 0.04 -0.01 0.01 -0.10 -0.00 0.01 0.05 8 6 -0.01 0.01 -0.10 0.01 -0.01 0.08 0.01 0.01 0.03 9 1 0.06 -0.04 0.56 -0.04 0.03 -0.43 -0.00 0.02 -0.11 10 1 -0.03 0.02 -0.20 0.05 -0.04 0.53 -0.03 0.03 -0.25 11 1 -0.05 0.05 -0.53 -0.01 0.01 -0.13 0.03 -0.03 0.44 12 1 -0.02 -0.01 0.02 -0.04 0.03 -0.44 -0.03 0.00 -0.21 13 1 0.04 -0.05 0.49 0.05 -0.04 0.51 -0.01 -0.01 -0.16 14 8 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.04 15 7 -0.03 -0.01 0.05 -0.01 -0.00 0.01 -0.05 -0.01 0.08 16 7 0.01 0.01 -0.02 0.00 0.00 -0.00 0.02 0.01 -0.02 17 7 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 18 1 0.04 0.14 0.07 0.01 0.06 0.03 0.00 0.47 0.24 19 1 0.03 -0.17 0.03 0.01 -0.06 0.01 0.17 -0.48 0.08 25 26 27 A A A Frequencies -- 1011.0718 1019.2008 1021.0428 Red. masses -- 4.6273 5.7728 1.4183 Frc consts -- 2.7870 3.5331 0.8712 IR Inten -- 40.7658 21.7676 0.8675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.02 0.02 -0.06 -0.01 -0.00 0.01 -0.01 0.06 2 6 0.26 0.15 -0.01 0.13 0.06 -0.00 -0.02 -0.00 -0.06 3 6 0.19 0.02 -0.02 0.06 0.01 -0.01 -0.01 -0.00 0.03 4 6 0.06 -0.16 -0.02 -0.14 0.30 0.03 0.00 -0.01 -0.06 5 6 -0.12 -0.15 0.00 -0.07 -0.09 0.02 0.02 0.00 0.09 6 6 -0.10 0.04 0.01 0.35 -0.01 -0.06 -0.03 0.01 -0.09 7 6 -0.04 0.11 0.01 -0.03 0.08 0.03 0.01 -0.01 0.07 8 6 0.04 0.08 0.00 -0.21 -0.31 -0.01 0.01 0.02 -0.03 9 1 -0.08 0.17 0.01 -0.18 -0.34 0.04 0.03 -0.00 0.23 10 1 -0.01 0.14 0.02 -0.03 0.08 -0.10 -0.04 0.02 -0.41 11 1 -0.10 0.17 0.03 0.38 0.02 0.11 0.03 -0.04 0.53 12 1 -0.23 -0.09 0.00 -0.12 -0.04 -0.13 -0.04 0.05 -0.52 13 1 0.05 -0.18 -0.00 -0.09 0.33 0.11 0.04 -0.04 0.36 14 8 -0.08 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 15 7 0.04 0.02 -0.12 0.00 0.00 -0.03 0.01 0.00 -0.02 16 7 0.03 -0.04 0.04 0.01 -0.01 0.01 -0.01 -0.00 0.01 17 7 0.06 -0.05 0.05 0.02 -0.02 0.02 -0.00 0.00 -0.00 18 1 -0.52 -0.10 0.08 -0.20 -0.04 0.04 0.02 -0.13 -0.07 19 1 -0.40 -0.17 0.08 -0.16 -0.09 0.03 -0.04 0.14 -0.02 28 29 30 A A A Frequencies -- 1048.0248 1107.8202 1182.7224 Red. masses -- 2.0477 1.6146 1.1336 Frc consts -- 1.3252 1.1675 0.9343 IR Inten -- 2.2240 10.5838 11.9435 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 2 6 -0.06 -0.03 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 3 6 -0.02 -0.01 0.00 -0.05 0.05 0.01 0.02 0.00 -0.00 4 6 0.05 0.08 0.00 0.10 -0.05 -0.01 -0.01 -0.01 0.00 5 6 -0.02 -0.16 -0.01 -0.05 -0.03 0.00 0.05 -0.04 -0.01 6 6 -0.13 0.01 0.01 0.00 0.09 0.01 0.01 0.07 0.00 7 6 0.00 0.17 0.01 0.06 -0.09 -0.01 -0.03 -0.02 0.00 8 6 0.04 -0.08 -0.01 -0.11 -0.03 0.01 -0.01 -0.00 0.00 9 1 0.31 -0.26 -0.04 -0.35 0.12 0.04 0.01 -0.01 -0.00 10 1 0.34 0.34 -0.01 0.25 -0.01 -0.03 -0.31 -0.15 0.02 11 1 -0.15 0.00 0.02 0.04 0.55 0.04 0.06 0.67 0.05 12 1 0.30 -0.39 -0.06 -0.26 0.11 0.04 0.46 -0.33 -0.07 13 1 0.41 0.26 -0.02 0.56 0.18 -0.05 -0.27 -0.14 0.02 14 8 0.01 0.00 0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.00 15 7 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 16 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 7 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.08 0.01 -0.02 0.00 0.01 0.01 0.02 0.01 -0.00 19 1 0.06 0.05 -0.01 0.00 0.01 -0.00 0.03 0.01 -0.00 31 32 33 A A A Frequencies -- 1202.9118 1232.1280 1262.4953 Red. masses -- 1.1839 2.9430 1.2057 Frc consts -- 1.0093 2.6324 1.1323 IR Inten -- 64.2832 335.2481 4.1095 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.04 -0.03 0.01 0.01 -0.01 -0.03 2 6 -0.04 -0.01 -0.00 -0.21 -0.07 -0.00 0.02 0.01 -0.05 3 6 0.05 0.01 -0.00 0.30 -0.03 -0.03 -0.02 0.00 0.01 4 6 -0.02 -0.02 0.00 0.07 0.02 -0.01 -0.01 -0.00 -0.00 5 6 0.01 -0.03 -0.00 -0.09 -0.05 0.01 0.01 0.00 -0.00 6 6 0.01 -0.01 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 7 6 0.05 0.03 -0.00 -0.08 0.05 0.01 0.00 -0.01 -0.00 8 6 -0.07 0.03 0.01 0.03 -0.02 -0.00 0.00 0.00 -0.00 9 1 -0.48 0.30 0.07 -0.19 0.13 0.03 0.03 -0.02 -0.01 10 1 0.56 0.27 -0.03 -0.37 -0.08 0.03 0.02 0.00 0.00 11 1 0.00 -0.11 -0.01 0.02 0.05 0.00 -0.00 -0.01 0.00 12 1 0.19 -0.16 -0.03 -0.46 0.19 0.06 0.03 -0.01 -0.00 13 1 -0.40 -0.20 0.03 0.05 0.01 0.00 0.01 0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.00 0.01 15 7 0.01 -0.00 0.01 0.04 -0.00 0.03 -0.07 0.04 0.01 16 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 17 7 -0.00 0.00 -0.00 -0.02 0.01 -0.02 0.03 -0.03 0.04 18 1 0.02 0.01 0.01 0.24 0.11 0.00 -0.59 -0.13 0.14 19 1 0.06 0.04 -0.02 0.50 0.22 -0.08 0.75 0.17 -0.07 34 35 36 A A A Frequencies -- 1323.6232 1331.1859 1358.0824 Red. masses -- 4.8421 5.4619 1.5355 Frc consts -- 4.9982 5.7026 1.6686 IR Inten -- 165.3278 8.5658 7.2679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.03 0.03 0.07 0.00 -0.00 -0.03 -0.03 0.01 2 6 0.11 0.05 -0.03 -0.09 -0.04 0.02 0.01 0.01 0.00 3 6 -0.07 0.16 0.02 0.05 0.34 0.02 -0.01 0.06 0.00 4 6 -0.07 -0.05 0.00 -0.15 -0.09 0.01 0.11 0.02 -0.01 5 6 0.08 -0.04 -0.01 0.17 -0.15 -0.03 -0.03 0.00 0.00 6 6 0.00 0.06 0.00 0.02 0.19 0.01 -0.01 -0.10 -0.01 7 6 -0.05 -0.06 -0.00 -0.20 -0.11 0.01 0.04 -0.00 -0.00 8 6 0.03 -0.04 -0.01 0.15 -0.13 -0.02 -0.10 0.03 0.01 9 1 0.22 -0.17 -0.03 0.13 -0.13 -0.02 0.48 -0.35 -0.07 10 1 0.24 0.07 -0.02 0.38 0.16 -0.03 0.20 0.07 -0.01 11 1 -0.01 -0.08 -0.00 -0.01 -0.19 -0.01 0.02 0.29 0.02 12 1 -0.09 0.08 0.01 -0.42 0.26 0.06 -0.24 0.14 0.03 13 1 -0.07 -0.05 0.01 -0.18 -0.10 0.01 -0.44 -0.25 0.02 14 8 0.01 -0.04 0.00 0.04 -0.02 -0.01 0.01 -0.02 -0.00 15 7 0.27 -0.17 0.17 -0.13 0.09 -0.09 -0.04 0.04 -0.03 16 7 -0.05 0.05 -0.05 0.02 -0.02 0.03 0.00 -0.01 0.01 17 7 -0.12 0.11 -0.12 0.06 -0.06 0.06 0.02 -0.02 0.02 18 1 0.13 0.15 0.02 0.15 0.03 -0.02 0.30 0.15 0.01 19 1 0.66 0.21 -0.04 -0.21 -0.02 -0.01 0.11 0.14 -0.06 37 38 39 A A A Frequencies -- 1375.5494 1467.9248 1482.1500 Red. masses -- 1.4884 1.1066 2.1613 Frc consts -- 1.6593 1.4049 2.7974 IR Inten -- 74.6432 16.1481 28.7139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.01 0.05 -0.04 -0.02 -0.00 -0.01 -0.00 2 6 0.07 0.05 0.00 -0.02 -0.00 -0.00 0.04 0.00 -0.00 3 6 -0.03 -0.04 -0.00 -0.01 0.01 0.00 -0.02 -0.16 -0.01 4 6 -0.05 -0.02 0.00 0.01 0.01 -0.00 -0.07 0.07 0.01 5 6 0.00 0.02 0.00 0.01 -0.01 -0.00 0.14 -0.01 -0.01 6 6 0.01 0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.12 -0.01 7 6 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.15 0.00 0.01 8 6 0.01 0.00 -0.00 0.01 -0.01 -0.00 0.08 0.06 -0.00 9 1 -0.18 0.13 0.03 -0.00 -0.00 0.00 -0.06 0.17 0.02 10 1 -0.07 -0.04 0.00 -0.04 -0.01 0.00 0.40 0.28 -0.02 11 1 -0.00 -0.14 -0.01 -0.01 0.02 0.00 0.06 0.64 0.04 12 1 0.19 -0.11 -0.03 -0.05 0.03 0.01 -0.29 0.30 0.05 13 1 0.23 0.12 -0.01 -0.06 -0.02 0.00 0.08 0.16 0.00 14 8 -0.00 -0.02 -0.00 0.01 -0.01 -0.00 -0.02 0.02 0.00 15 7 -0.06 0.06 -0.05 0.03 -0.03 0.01 -0.00 0.00 -0.00 16 7 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 7 0.03 -0.03 0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.00 18 1 0.62 0.38 0.11 -0.35 0.35 0.54 0.03 0.02 0.01 19 1 0.22 0.37 -0.19 -0.38 0.47 -0.29 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1528.0382 1613.9451 1631.9149 Red. masses -- 2.0709 5.0767 5.2092 Frc consts -- 2.8489 7.7913 8.1736 IR Inten -- 1.7713 29.1842 69.8693 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 2 6 -0.04 0.00 0.00 0.05 -0.05 -0.01 0.04 -0.06 -0.01 3 6 0.13 0.01 -0.01 -0.04 -0.25 -0.02 -0.18 0.07 0.02 4 6 -0.08 -0.10 0.00 0.15 0.16 -0.00 0.27 0.02 -0.02 5 6 -0.10 0.12 0.02 -0.01 -0.17 -0.01 -0.27 0.11 0.04 6 6 0.09 -0.03 -0.01 0.06 0.34 0.02 0.13 -0.06 -0.02 7 6 -0.10 -0.08 0.00 -0.11 -0.21 -0.01 -0.25 -0.02 0.02 8 6 -0.06 0.09 0.01 -0.06 0.18 0.02 0.28 -0.12 -0.04 9 1 0.44 -0.23 -0.06 0.34 -0.07 -0.04 -0.36 0.29 0.06 10 1 0.42 0.16 -0.03 0.30 -0.03 -0.03 0.22 0.22 -0.00 11 1 0.12 0.02 -0.01 -0.01 -0.53 -0.04 0.16 0.05 -0.01 12 1 0.42 -0.22 -0.06 -0.15 -0.10 0.01 0.27 -0.26 -0.05 13 1 0.40 0.13 -0.03 -0.30 -0.06 0.02 -0.26 -0.25 0.01 14 8 0.00 -0.00 -0.00 -0.03 0.05 0.01 -0.01 0.03 0.00 15 7 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.10 0.03 0.07 -0.01 0.04 0.04 0.05 0.02 -0.01 19 1 -0.08 0.05 -0.03 -0.01 0.04 -0.03 0.04 0.01 0.00 43 44 45 A A A Frequencies -- 1716.1758 2191.3233 3025.5534 Red. masses -- 11.2963 13.6084 1.0695 Frc consts -- 19.6024 38.5008 5.7684 IR Inten -- 326.3298 1171.3519 35.7303 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 -0.02 0.02 -0.02 0.01 -0.05 -0.06 2 6 -0.30 0.68 0.07 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 3 6 -0.04 -0.12 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 4 6 0.08 0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.03 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.08 -0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.08 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 -0.05 0.10 0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 10 1 0.08 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.02 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.13 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 14 8 0.21 -0.44 -0.04 -0.00 0.01 -0.00 -0.00 0.00 -0.00 15 7 0.01 0.00 0.00 -0.12 0.09 -0.08 0.00 -0.00 0.00 16 7 0.02 -0.01 0.01 0.50 -0.41 0.42 -0.00 0.00 -0.00 17 7 -0.01 0.01 -0.01 -0.38 0.31 -0.32 0.00 -0.00 0.00 18 1 -0.14 -0.19 -0.11 -0.04 0.04 -0.05 -0.08 0.14 -0.18 19 1 -0.05 -0.18 0.09 0.15 -0.01 0.03 -0.05 0.42 0.87 46 47 48 A A A Frequencies -- 3117.7950 3171.5305 3180.9381 Red. masses -- 1.0925 1.0867 1.0892 Frc consts -- 6.2570 6.4401 6.4933 IR Inten -- 9.1168 0.2991 9.5507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 0.00 5 6 -0.00 0.00 0.00 0.03 0.04 0.00 -0.03 -0.05 -0.00 6 6 -0.00 -0.00 -0.00 -0.06 0.00 0.01 -0.01 0.00 0.00 7 6 -0.00 0.00 0.00 0.02 -0.03 -0.00 0.02 -0.05 -0.01 8 6 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 9 1 0.02 0.03 -0.00 -0.07 -0.11 -0.00 -0.15 -0.23 -0.00 10 1 0.00 -0.01 -0.00 -0.18 0.39 0.05 -0.28 0.59 0.07 11 1 0.00 -0.00 -0.00 0.68 -0.05 -0.07 0.09 -0.01 -0.01 12 1 0.00 0.00 0.00 -0.31 -0.44 -0.00 0.37 0.53 0.01 13 1 -0.00 -0.00 0.00 -0.06 0.13 0.02 0.10 -0.21 -0.03 14 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.33 -0.63 0.66 0.00 -0.00 0.00 0.00 -0.01 0.01 19 1 -0.01 0.11 0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3189.0595 3199.0202 3201.1073 Red. masses -- 1.0927 1.0924 1.0954 Frc consts -- 6.5477 6.5867 6.6133 IR Inten -- 20.2261 16.6806 5.3908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.01 0.02 0.00 0.03 -0.05 -0.01 0.02 -0.05 -0.01 5 6 -0.02 -0.03 -0.00 -0.01 -0.02 0.00 -0.02 -0.02 -0.00 6 6 -0.06 0.00 0.01 0.00 0.00 -0.00 -0.02 0.00 0.00 7 6 -0.01 0.03 0.00 0.01 -0.02 -0.00 -0.02 0.03 0.00 8 6 -0.02 -0.03 -0.00 -0.03 -0.04 -0.00 0.03 0.04 0.00 9 1 0.23 0.35 0.00 0.34 0.51 0.01 -0.33 -0.49 -0.01 10 1 0.16 -0.35 -0.04 -0.12 0.25 0.03 0.16 -0.34 -0.04 11 1 0.66 -0.05 -0.07 -0.02 -0.00 0.00 0.25 -0.02 -0.03 12 1 0.20 0.30 0.00 0.13 0.19 0.00 0.18 0.26 0.00 13 1 0.13 -0.28 -0.03 -0.30 0.62 0.08 -0.25 0.52 0.06 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 19 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 161.05891 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 600.838561 3931.403342 4382.107222 X 0.999990 0.003717 -0.002509 Y -0.003701 0.999973 0.006383 Z 0.002533 -0.006374 0.999976 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14416 0.02203 0.01977 Rotational constants (GHZ): 3.00370 0.45906 0.41184 Zero-point vibrational energy 370894.1 (Joules/Mol) 88.64583 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.40 63.54 112.78 218.74 238.46 (Kelvin) 322.06 464.04 485.17 586.95 613.66 671.46 823.34 842.89 906.66 916.50 1006.20 1022.94 1111.39 1168.22 1235.17 1323.60 1366.51 1435.97 1449.19 1454.71 1466.40 1469.05 1507.87 1593.91 1701.67 1730.72 1772.76 1816.45 1904.40 1915.28 1953.98 1979.11 2112.02 2132.48 2198.51 2322.11 2347.96 2469.19 3152.83 4353.10 4485.81 4563.12 4576.66 4588.35 4602.68 4605.68 Zero-point correction= 0.141266 (Hartree/Particle) Thermal correction to Energy= 0.151492 Thermal correction to Enthalpy= 0.152436 Thermal correction to Gibbs Free Energy= 0.103765 Sum of electronic and zero-point Energies= -548.505228 Sum of electronic and thermal Energies= -548.495002 Sum of electronic and thermal Enthalpies= -548.494058 Sum of electronic and thermal Free Energies= -548.542729 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.063 37.483 102.436 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.139 Rotational 0.889 2.981 30.716 Vibrational 93.285 31.522 30.582 Vibration 1 0.594 1.982 5.371 Vibration 2 0.595 1.980 5.063 Vibration 3 0.600 1.964 3.931 Vibration 4 0.619 1.900 2.647 Vibration 5 0.624 1.885 2.483 Vibration 6 0.649 1.805 1.928 Vibration 7 0.708 1.630 1.297 Vibration 8 0.718 1.601 1.225 Vibration 9 0.773 1.453 0.934 Vibration 10 0.788 1.413 0.870 Vibration 11 0.824 1.324 0.747 Vibration 12 0.928 1.091 0.500 Vibration 13 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.186811D-47 -47.728598 -109.899158 Total V=0 0.177521D+18 17.249249 39.717864 Vib (Bot) 0.201898D-61 -61.694869 -142.057685 Vib (Bot) 1 0.547312D+01 0.738235 1.699849 Vib (Bot) 2 0.468347D+01 0.670568 1.544040 Vib (Bot) 3 0.262790D+01 0.419609 0.966186 Vib (Bot) 4 0.133297D+01 0.124819 0.287407 Vib (Bot) 5 0.121760D+01 0.085503 0.196878 Vib (Bot) 6 0.882236D+00 -0.054415 -0.125296 Vib (Bot) 7 0.581972D+00 -0.235098 -0.541334 Vib (Bot) 8 0.551613D+00 -0.258365 -0.594908 Vib (Bot) 9 0.434347D+00 -0.362163 -0.833911 Vib (Bot) 10 0.409626D+00 -0.387612 -0.892510 Vib (Bot) 11 0.362432D+00 -0.440773 -1.014917 Vib (Bot) 12 0.268351D+00 -0.571297 -1.315460 Vib (Bot) 13 0.258587D+00 -0.587394 -1.352525 Vib (V=0) 0.191857D+04 3.282978 7.559337 Vib (V=0) 1 0.599591D+01 0.777855 1.791078 Vib (V=0) 2 0.521009D+01 0.716845 1.650596 Vib (V=0) 3 0.317504D+01 0.501750 1.155322 Vib (V=0) 4 0.192366D+01 0.284128 0.654228 Vib (V=0) 5 0.181626D+01 0.259178 0.596779 Vib (V=0) 6 0.151407D+01 0.180146 0.414802 Vib (V=0) 7 0.126726D+01 0.102866 0.236859 Vib (V=0) 8 0.124450D+01 0.094994 0.218732 Vib (V=0) 9 0.116231D+01 0.065323 0.150411 Vib (V=0) 10 0.114637D+01 0.059325 0.136600 Vib (V=0) 11 0.111754D+01 0.048264 0.111131 Vib (V=0) 12 0.106746D+01 0.028352 0.065283 Vib (V=0) 13 0.106291D+01 0.026496 0.061010 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.803399D+08 7.904931 18.201776 Rotational 0.115170D+07 6.061340 13.956751 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008495 -0.000006657 -0.000011769 2 6 0.000025801 -0.000000167 -0.000021508 3 6 0.000015001 -0.000000229 -0.000000604 4 6 -0.000010763 0.000000808 -0.000009978 5 6 -0.000003551 -0.000003284 0.000008344 6 6 0.000005753 -0.000002826 -0.000004357 7 6 0.000002721 -0.000000939 0.000006566 8 6 -0.000015620 -0.000000107 -0.000008614 9 1 0.000002028 0.000000900 0.000001068 10 1 -0.000000022 -0.000001794 -0.000000299 11 1 0.000000852 -0.000003632 -0.000001562 12 1 0.000002265 -0.000002973 -0.000001685 13 1 0.000005457 -0.000001701 0.000004781 14 8 -0.000032700 0.000001013 0.000017760 15 7 0.000018636 0.000012321 0.000007768 16 7 -0.000021462 -0.000013508 0.000004006 17 7 0.000010471 0.000010885 0.000000078 18 1 0.000006402 0.000005898 0.000007393 19 1 -0.000002774 0.000005991 0.000002612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032700 RMS 0.000009786 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037000 RMS 0.000005762 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 --- 0.00232 0.00383 0.00641 0.01453 0.01699 Eigenvalues --- 0.01760 0.02166 0.02331 0.02503 0.02718 Eigenvalues --- 0.02837 0.02846 0.03511 0.05659 0.05938 Eigenvalues --- 0.09629 0.10838 0.11325 0.11792 0.11974 Eigenvalues --- 0.12433 0.12807 0.13097 0.15573 0.16892 Eigenvalues --- 0.18209 0.18624 0.19458 0.19600 0.20257 Eigenvalues --- 0.23247 0.26592 0.29019 0.31366 0.32567 Eigenvalues --- 0.33847 0.34317 0.35612 0.35670 0.35756 Eigenvalues --- 0.35884 0.36486 0.36803 0.41051 0.41828 Eigenvalues --- 0.45342 0.45705 0.50181 0.66830 0.79221 Eigenvalues --- 1.18291 Angle between quadratic step and forces= 73.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013175 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 2.89529 -0.00001 0.00000 -0.00002 -0.00002 2.89527 R2 2.76709 -0.00001 0.00000 -0.00005 -0.00005 2.76704 R3 2.05730 0.00000 0.00000 0.00001 0.00001 2.05732 R4 2.07064 -0.00001 0.00000 -0.00001 -0.00001 2.07062 R5 2.81394 -0.00000 0.00000 -0.00000 -0.00000 2.81394 R6 2.29999 0.00004 0.00000 0.00005 0.00005 2.30003 R7 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R8 2.64622 -0.00001 0.00000 -0.00002 -0.00002 2.64620 R9 2.61988 0.00000 0.00000 0.00001 0.00001 2.61989 R10 2.04484 -0.00000 0.00000 -0.00001 -0.00001 2.04483 R11 2.63509 0.00000 0.00000 0.00001 0.00001 2.63511 R12 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04667 R13 2.63002 -0.00000 0.00000 -0.00001 -0.00001 2.63000 R14 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R15 2.62648 0.00001 0.00000 0.00002 0.00002 2.62650 R16 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R17 2.04450 -0.00000 0.00000 -0.00001 -0.00001 2.04449 R18 2.32299 0.00001 0.00000 0.00003 0.00003 2.32302 R19 2.13580 -0.00001 0.00000 -0.00002 -0.00002 2.13578 A1 1.98108 -0.00001 0.00000 -0.00003 -0.00003 1.98106 A2 1.92011 -0.00001 0.00000 -0.00009 -0.00009 1.92002 A3 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A4 1.84776 0.00001 0.00000 0.00006 0.00006 1.84782 A5 1.93903 0.00000 0.00000 0.00003 0.00003 1.93907 A6 1.87295 0.00000 0.00000 0.00002 0.00002 1.87297 A7 2.06254 -0.00001 0.00000 -0.00002 -0.00002 2.06252 A8 2.09127 0.00000 0.00000 0.00001 0.00001 2.09128 A9 2.12926 0.00001 0.00000 0.00001 0.00001 2.12927 A10 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A11 2.13633 -0.00000 0.00000 -0.00001 -0.00001 2.13632 A12 2.08022 0.00000 0.00000 0.00002 0.00002 2.08024 A13 2.10222 -0.00000 0.00000 -0.00000 -0.00000 2.10222 A14 2.07467 0.00001 0.00000 0.00005 0.00005 2.07473 A15 2.10629 -0.00001 0.00000 -0.00005 -0.00005 2.10624 A16 2.09384 -0.00000 0.00000 -0.00001 -0.00001 2.09383 A17 2.09372 0.00000 0.00000 0.00001 0.00001 2.09374 A18 2.09562 -0.00000 0.00000 -0.00001 -0.00001 2.09561 A19 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A20 2.09414 0.00000 0.00000 0.00001 0.00001 2.09415 A21 2.09355 -0.00000 0.00000 -0.00001 -0.00001 2.09355 A22 2.09556 0.00000 0.00000 0.00001 0.00001 2.09558 A23 2.09706 -0.00000 0.00000 -0.00001 -0.00001 2.09705 A24 2.09056 -0.00000 0.00000 -0.00001 -0.00001 2.09055 A25 2.09902 -0.00000 0.00000 -0.00002 -0.00002 2.09900 A26 2.11049 0.00000 0.00000 0.00004 0.00004 2.11053 A27 2.07367 -0.00000 0.00000 -0.00002 -0.00002 2.07365 A28 2.04529 -0.00001 0.00000 -0.00003 -0.00003 2.04526 A29 3.25292 -0.00000 0.00000 -0.00002 -0.00002 3.25290 A30 3.05994 0.00000 0.00000 0.00001 0.00001 3.05996 D1 -2.99764 0.00000 0.00000 0.00016 0.00016 -2.99748 D2 0.15991 -0.00000 0.00000 0.00010 0.00010 0.16001 D3 -0.93098 0.00000 0.00000 0.00016 0.00016 -0.93082 D4 2.22657 0.00000 0.00000 0.00010 0.00010 2.22667 D5 1.11656 0.00000 0.00000 0.00014 0.00014 1.11669 D6 -2.00908 -0.00000 0.00000 0.00008 0.00008 -2.00900 D7 -1.13303 -0.00000 0.00000 -0.00001 -0.00001 -1.13304 D8 3.04224 0.00001 0.00000 0.00007 0.00007 3.04231 D9 1.01442 -0.00000 0.00000 0.00000 0.00000 1.01442 D10 3.13397 -0.00000 0.00000 -0.00025 -0.00025 3.13372 D11 -0.00969 -0.00000 0.00000 -0.00024 -0.00024 -0.00993 D12 -0.02395 0.00000 0.00000 -0.00019 -0.00019 -0.02413 D13 3.11558 0.00000 0.00000 -0.00017 -0.00017 3.11541 D14 -3.14140 -0.00000 0.00000 -0.00001 -0.00001 -3.14141 D15 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D16 0.00219 -0.00000 0.00000 -0.00002 -0.00002 0.00217 D17 -3.14052 -0.00000 0.00000 -0.00001 -0.00001 -3.14053 D18 -3.13922 0.00000 0.00000 0.00001 0.00001 -3.13920 D19 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D20 0.00029 0.00000 0.00000 0.00002 0.00002 0.00032 D21 3.13880 0.00000 0.00000 0.00001 0.00001 3.13881 D22 -0.00263 0.00000 0.00000 -0.00000 -0.00000 -0.00263 D23 3.13946 0.00000 0.00000 -0.00001 -0.00001 3.13945 D24 3.14010 -0.00000 0.00000 -0.00001 -0.00001 3.14009 D25 -0.00100 -0.00000 0.00000 -0.00002 -0.00002 -0.00101 D26 0.00058 0.00000 0.00000 0.00001 0.00001 0.00059 D27 -3.14098 0.00000 0.00000 0.00001 0.00001 -3.14097 D28 -3.14151 0.00000 0.00000 0.00002 0.00002 -3.14149 D29 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D30 0.00190 -0.00000 0.00000 -0.00001 -0.00001 0.00189 D31 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D32 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D33 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D34 -0.00233 -0.00000 0.00000 -0.00001 -0.00001 -0.00234 D35 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D36 3.14018 -0.00000 0.00000 -0.00002 -0.00002 3.14016 D37 0.00161 -0.00000 0.00000 -0.00001 -0.00001 0.00160 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-4.366617D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4643 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4891 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2171 -DE/DX = 0.0 ! ! R7 R(3,4) 1.401 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4003 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3864 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0821 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3917 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3899 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0828 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R18 R(15,16) 1.2293 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1302 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.5078 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.0139 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.8366 -DE/DX = 0.0 ! ! A4 A(15,1,18) 105.8689 -DE/DX = 0.0 ! ! A5 A(15,1,19) 111.0984 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.3123 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1748 -DE/DX = 0.0 ! ! A8 A(1,2,14) 119.8212 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.9974 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4091 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.4028 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.188 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4486 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.8699 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.6815 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9683 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9616 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0701 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0629 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9854 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9517 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.067 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1528 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.7802 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.265 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.9223 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.8125 -DE/DX = 0.0 ! ! A28 A(1,15,16) 117.1867 -DE/DX = 0.0 ! ! A29 L(15,16,17,13,-1) 186.3787 -DE/DX = 0.0 ! ! A30 L(15,16,17,13,-2) 175.3218 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -171.7521 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 9.1622 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -53.3414 -DE/DX = 0.0 ! ! D4 D(18,1,2,14) 127.5728 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 63.9739 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) -115.1119 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -64.9179 -DE/DX = 0.0 ! ! D8 D(18,1,15,16) 174.3076 -DE/DX = 0.0 ! ! D9 D(19,1,15,16) 58.1219 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.5632 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -0.5552 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -1.3721 -DE/DX = 0.0 ! ! D13 D(14,2,3,8) 178.5095 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) -179.9892 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -0.0533 -DE/DX = 0.0 ! ! D16 D(8,3,4,5) 0.1253 -DE/DX = 0.0 ! ! D17 D(8,3,4,13) -179.9388 -DE/DX = 0.0 ! ! D18 D(2,3,8,7) -179.8638 -DE/DX = 0.0 ! ! D19 D(2,3,8,9) -0.0408 -DE/DX = 0.0 ! ! D20 D(4,3,8,7) 0.0169 -DE/DX = 0.0 ! ! D21 D(4,3,8,9) 179.8399 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -0.1506 -DE/DX = 0.0 ! ! D23 D(3,4,5,12) 179.8776 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 179.9147 -DE/DX = 0.0 ! ! D25 D(13,4,5,12) -0.0571 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0331 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -179.9649 -DE/DX = 0.0 ! ! D28 D(12,5,6,7) -179.9951 -DE/DX = 0.0 ! ! D29 D(12,5,6,11) 0.0069 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 0.1086 -DE/DX = 0.0 ! ! D31 D(5,6,7,10) -179.9437 -DE/DX = 0.0 ! ! D32 D(11,6,7,8) -179.8933 -DE/DX = 0.0 ! ! D33 D(11,6,7,10) 0.0544 -DE/DX = 0.0 ! ! D34 D(6,7,8,3) -0.1333 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) -179.96 -DE/DX = 0.0 ! ! D36 D(10,7,8,3) 179.9188 -DE/DX = 0.0 ! ! D37 D(10,7,8,9) 0.0921 -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 0.276390D+01 0.702512D+01 0.234333D+02 x 0.276330D+01 0.702360D+01 0.234282D+02 y 0.371153D-01 0.943378D-01 0.314677D+00 z 0.440151D-01 0.111875D+00 0.373176D+00 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 0.162944D+03 0.241458D+02 0.268658D+02 aniso 0.108107D+03 0.160198D+02 0.178244D+02 xx 0.218094D+03 0.323181D+02 0.359588D+02 yx 0.216964D+02 0.321508D+01 0.357726D+01 yy 0.106876D+03 0.158374D+02 0.176215D+02 zx 0.181969D+02 0.269651D+01 0.300027D+01 zy 0.936693D+00 0.138804D+00 0.154440D+00 zz 0.163862D+03 0.242818D+02 0.270172D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02390304 0.05014675 0.00017318 6 -2.91829624 -0.00832615 0.04225735 6 -4.20955737 -0.08029135 2.54140196 6 -6.85640110 -0.11621012 2.59106735 6 -8.14068577 -0.18289174 4.87359473 6 -6.79640268 -0.22062079 7.13969223 6 -4.16670788 -0.19008479 7.11226729 6 -2.87533094 -0.11761772 4.82633588 1 -0.83107677 -0.09626101 4.84973516 1 -3.12002697 -0.22105221 8.87032134 1 -7.79941093 -0.27381384 8.92355472 1 -10.18711659 -0.20649666 4.89468174 1 -7.87756640 -0.08901276 0.81967359 8 -4.09081531 -0.02695037 -1.93632584 7 1.03479494 0.48200691 -2.51963805 7 0.66460990 -1.15874649 -4.12188389 7 0.50667923 -2.51799515 -5.76174039 1 0.66628876 1.59351082 1.17241705 1 0.69234427 -1.71235810 0.81755265 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.276390D+01 0.702512D+01 0.234333D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.276390D+01 0.702512D+01 0.234333D+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 0.162944D+03 0.241458D+02 0.268658D+02 aniso 0.108107D+03 0.160198D+02 0.178244D+02 xx 0.163296D+03 0.241979D+02 0.269238D+02 yx 0.394834D+00 0.585084D-01 0.650994D-01 yy 0.106314D+03 0.157541D+02 0.175288D+02 zx -0.175959D+02 -0.260745D+01 -0.290118D+01 zy 0.199690D+02 0.295910D+01 0.329244D+01 zz 0.219222D+03 0.324854D+02 0.361449D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C8H7N3O1\ESSELMAN\21-Ja n-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C8H7ON3 alpha-azidoacetophenone (H2O)\\0,1\C,-0.0004627 444,0.0267001974,0.0122913096\C,-0.0024520847,0.0163033343,1.544376044 7\C,1.3092516245,0.0050170581,2.249105839\C,1.3132248867,0.0048759152, 3.6501250791\C,2.5103470664,-0.0052030076,4.3493008778\C,3.7209726308, 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This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 1 hours 10 minutes 11.1 seconds. Elapsed time: 0 days 1 hours 10 minutes 22.6 seconds. File lengths (MBytes): RWF= 274 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 21 17:20:23 2025.