Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557195/Gau-19231.inp" -scrdir="/scratch/webmo-13362/557195/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19232. 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-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- C7H7N3 benzyl azide in water Cs ------------------------------- 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 N 1 B12 2 A11 3 D10 0 N 13 B13 1 A12 2 D11 0 N 14 B14 1 A13 2 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50841 B2 1.40055 B3 1.39607 B4 1.39725 B5 1.39725 B6 1.40055 B7 1.08741 B8 1.08653 B9 1.08658 B10 1.08653 B11 1.08741 B12 1.49941 B13 1.23218 B14 1.14384 B15 1.09605 B16 1.09605 A1 120.47257 A2 120.54968 A3 120.01979 A4 119.81036 A5 119.05067 A6 119.55201 A7 119.84502 A8 120.09461 A9 120.13481 A10 119.898 A11 109.16813 A12 115.23697 A13 150.39611 A14 110.69095 A15 110.69095 D1 -179.31277 D2 0.03702 D3 -0.02021 D4 -0.05302 D5 179.8496 D6 179.74209 D7 -179.78679 D8 179.75825 D9 179.8329 D10 89.62459 D11 180. D12 180. D13 -150.34293 D14 -30.40789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5084 estimate D2E/DX2 ! ! R2 R(1,13) 1.4994 estimate D2E/DX2 ! ! R3 R(1,16) 1.0961 estimate D2E/DX2 ! ! R4 R(1,17) 1.0961 estimate D2E/DX2 ! ! R5 R(2,3) 1.4006 estimate D2E/DX2 ! ! R6 R(2,7) 1.4006 estimate D2E/DX2 ! ! R7 R(3,4) 1.3961 estimate D2E/DX2 ! ! R8 R(3,12) 1.0874 estimate D2E/DX2 ! ! R9 R(4,5) 1.3973 estimate D2E/DX2 ! ! R10 R(4,11) 1.0865 estimate D2E/DX2 ! ! R11 R(5,6) 1.3973 estimate D2E/DX2 ! ! R12 R(5,10) 1.0866 estimate D2E/DX2 ! ! R13 R(6,7) 1.3961 estimate D2E/DX2 ! ! R14 R(6,9) 1.0865 estimate D2E/DX2 ! ! R15 R(7,8) 1.0874 estimate D2E/DX2 ! ! R16 R(13,14) 1.2322 estimate D2E/DX2 ! ! R17 R(14,15) 1.1438 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.1681 estimate D2E/DX2 ! ! A2 A(2,1,16) 110.6909 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.6909 estimate D2E/DX2 ! ! A4 A(13,1,16) 109.0407 estimate D2E/DX2 ! ! A5 A(13,1,17) 109.0407 estimate D2E/DX2 ! ! A6 A(16,1,17) 108.1726 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4726 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.4726 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.0507 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.5497 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.552 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.898 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0198 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.845 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.1348 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.8104 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.0946 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.0946 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0198 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.1348 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.845 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.5497 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.552 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.898 estimate D2E/DX2 ! ! A25 A(1,13,14) 115.237 estimate D2E/DX2 ! ! A26 L(13,14,15,16,-1) 185.6853 estimate D2E/DX2 ! ! A27 L(13,14,15,16,-2) 183.5818 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 89.6246 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -89.6246 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -150.3429 estimate D2E/DX2 ! ! D4 D(16,1,2,7) 30.4079 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -30.4079 estimate D2E/DX2 ! ! D6 D(17,1,2,7) 150.3429 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 180.0 estimate D2E/DX2 ! ! D8 D(16,1,13,14) 58.9567 estimate D2E/DX2 ! ! D9 D(17,1,13,14) -58.9567 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -179.3128 estimate D2E/DX2 ! ! D11 D(1,2,3,12) 0.8906 estimate D2E/DX2 ! ! D12 D(7,2,3,4) -0.053 estimate D2E/DX2 ! ! D13 D(7,2,3,12) -179.8496 estimate D2E/DX2 ! ! D14 D(1,2,7,6) 179.3128 estimate D2E/DX2 ! ! D15 D(1,2,7,8) -0.8906 estimate D2E/DX2 ! ! D16 D(3,2,7,6) 0.053 estimate D2E/DX2 ! ! D17 D(3,2,7,8) 179.8496 estimate D2E/DX2 ! ! D18 D(2,3,4,5) 0.037 estimate D2E/DX2 ! ! D19 D(2,3,4,11) -179.7421 estimate D2E/DX2 ! ! D20 D(12,3,4,5) 179.8329 estimate D2E/DX2 ! ! D21 D(12,3,4,11) 0.0538 estimate D2E/DX2 ! ! D22 D(3,4,5,6) -0.0202 estimate D2E/DX2 ! ! D23 D(3,4,5,10) -179.7868 estimate D2E/DX2 ! ! D24 D(11,4,5,6) 179.7583 estimate D2E/DX2 ! ! D25 D(11,4,5,10) -0.0083 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 0.0202 estimate D2E/DX2 ! ! D27 D(4,5,6,9) -179.7583 estimate D2E/DX2 ! ! D28 D(10,5,6,7) 179.7868 estimate D2E/DX2 ! ! D29 D(10,5,6,9) 0.0083 estimate D2E/DX2 ! ! D30 D(5,6,7,2) -0.037 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -179.8329 estimate D2E/DX2 ! ! D32 D(9,6,7,2) 179.7421 estimate D2E/DX2 ! ! D33 D(9,6,7,8) -0.0538 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= 87 maximum allowed number of steps= 102. 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 1.508414 3 6 0 1.207095 0.000000 2.218669 4 6 0 1.209017 -0.014420 3.614663 5 6 0 0.000195 -0.029798 4.315251 6 6 0 -1.208725 -0.030262 3.614663 7 6 0 -1.206991 -0.015818 2.218669 8 1 0 -2.149004 -0.013458 1.675466 9 1 0 -2.151824 -0.038219 4.154159 10 1 0 0.000246 -0.037533 5.401802 11 1 0 2.152140 -0.010018 4.154159 12 1 0 2.148996 0.014704 1.675466 13 7 0 0.009280 -1.416247 -0.492317 14 7 0 0.010133 -1.546514 -1.717591 15 7 0 0.011742 -1.792063 -2.834759 16 1 0 -0.891036 0.507354 -0.387264 17 1 0 0.884312 0.518986 -0.387264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508414 0.000000 3 C 2.525781 1.400550 0.000000 4 C 3.811525 2.428625 1.396070 0.000000 5 C 4.315353 2.806995 2.419328 1.397251 0.000000 6 C 3.811525 2.428625 2.790323 2.417794 1.397251 7 C 2.525781 1.400550 2.414138 2.790323 2.419328 8 H 2.724993 2.155529 3.399801 3.877731 3.404084 9 H 4.678551 3.410539 3.876844 3.403950 2.158056 10 H 5.401932 3.893569 3.404442 2.157667 1.086579 11 H 4.678551 3.410539 2.153911 1.086533 2.158056 12 H 2.724993 2.155529 1.087411 2.155201 3.404084 13 N 1.499405 2.451278 3.284807 4.502419 5.003501 14 N 2.311261 3.577557 4.395289 5.676052 6.220587 15 N 3.353727 4.698380 5.493404 6.796214 7.363990 16 H 1.096051 2.155214 3.383851 4.549494 4.816272 17 H 1.096051 2.155214 2.676644 4.050356 4.816272 6 7 8 9 10 6 C 0.000000 7 C 1.396070 0.000000 8 H 2.155201 1.087411 0.000000 9 H 1.086533 2.153911 2.478818 0.000000 10 H 2.157667 3.404442 4.301794 2.487573 0.000000 11 H 3.403950 3.876844 4.964249 4.304056 2.487573 12 H 3.877731 3.399801 4.298092 4.964249 4.301794 13 N 4.502419 3.284807 3.365306 5.306511 6.053228 14 N 5.676052 4.395289 4.304064 6.436339 7.277560 15 N 6.796214 5.493404 5.307955 7.523427 8.421368 16 H 4.050356 2.676644 2.471555 4.744656 5.882565 17 H 4.549494 3.383851 3.706664 5.491186 5.882565 11 12 13 14 15 11 H 0.000000 12 H 2.478818 0.000000 13 N 5.306511 3.365306 0.000000 14 N 6.436339 4.304064 1.232180 0.000000 15 N 7.523427 5.307955 2.372400 1.143836 0.000000 16 H 5.491186 3.706664 2.126463 2.607728 3.477435 17 H 4.744656 2.471555 2.126463 2.607728 3.477435 16 17 16 H 0.000000 17 H 1.775386 0.000000 Stoichiometry C7H7N3 Framework group CS[SG(C3HN3),X(C4H6)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457064 1.232160 0.000000 2 6 0 -0.472658 -0.276173 -0.000000 3 6 0 -0.472092 -0.986472 1.207069 4 6 0 -0.472092 -2.382541 1.208897 5 6 0 -0.471878 -3.083168 -0.000000 6 6 0 -0.472092 -2.382541 -1.208897 7 6 0 -0.472092 -0.986472 -1.207069 8 1 0 -0.475008 -0.443210 -2.149046 9 1 0 -0.475892 -2.922026 -2.152028 10 1 0 -0.475376 -4.169741 -0.000000 11 1 0 -0.475892 -2.922026 2.152028 12 1 0 -0.475008 -0.443210 2.149046 13 7 0 0.964227 1.709809 0.000000 14 7 0 1.107157 2.933671 0.000000 15 7 0 1.364247 4.048241 0.000000 16 1 0 -0.966214 1.624709 -0.887693 17 1 0 -0.966214 1.624709 0.887693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5112757 0.6305922 0.5809222 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.5978753238 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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= 17. 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 -0.457064 1.232160 0.000000 2 C 2 1.9255 1.100 -0.472658 -0.276173 -0.000000 3 C 3 1.9255 1.100 -0.472092 -0.986472 1.207069 4 C 4 1.9255 1.100 -0.472092 -2.382541 1.208897 5 C 5 1.9255 1.100 -0.471878 -3.083168 -0.000000 6 C 6 1.9255 1.100 -0.472092 -2.382541 -1.208897 7 C 7 1.9255 1.100 -0.472092 -0.986472 -1.207069 8 H 8 1.4430 1.100 -0.475008 -0.443210 -2.149046 9 H 9 1.4430 1.100 -0.475892 -2.922026 -2.152028 10 H 10 1.4430 1.100 -0.475376 -4.169741 -0.000000 11 H 11 1.4430 1.100 -0.475892 -2.922026 2.152028 12 H 12 1.4430 1.100 -0.475008 -0.443210 2.149046 13 N 13 1.8300 1.100 0.964227 1.709809 0.000000 14 N 14 1.8300 1.100 1.107157 2.933671 0.000000 15 N 15 1.8300 1.100 1.364247 4.048241 0.000000 16 H 16 1.4430 1.100 -0.966214 1.624709 -0.887693 17 H 17 1.4430 1.100 -0.966214 1.624709 0.887693 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 4.73D-04 NBF= 104 60 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 104 60 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=137615665. 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= 7272747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1201 307. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1197 315. Error on total polarization charges = 0.00740 SCF Done: E(RB3LYP) = -435.149560685 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0097 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.51513 -14.40795 -14.38422 -10.24035 -10.20321 Alpha occ. eigenvalues -- -10.19475 -10.19475 -10.19434 -10.19376 -10.19353 Alpha occ. eigenvalues -- -1.14036 -0.98112 -0.86087 -0.78656 -0.74802 Alpha occ. eigenvalues -- -0.70835 -0.60940 -0.59564 -0.54448 -0.52364 Alpha occ. eigenvalues -- -0.51559 -0.50061 -0.46536 -0.46119 -0.45214 Alpha occ. eigenvalues -- -0.42358 -0.41292 -0.40686 -0.36731 -0.34862 Alpha occ. eigenvalues -- -0.34438 -0.30727 -0.25974 -0.25400 -0.25250 Alpha virt. eigenvalues -- -0.03393 -0.00858 -0.00813 0.01387 0.09275 Alpha virt. eigenvalues -- 0.11854 0.13606 0.14514 0.16787 0.17624 Alpha virt. eigenvalues -- 0.18804 0.19125 0.19567 0.23549 0.25584 Alpha virt. eigenvalues -- 0.30385 0.31740 0.33384 0.33947 0.44992 Alpha virt. eigenvalues -- 0.45787 0.49398 0.51257 0.52259 0.54599 Alpha virt. eigenvalues -- 0.54810 0.55217 0.57446 0.58972 0.59167 Alpha virt. eigenvalues -- 0.60114 0.60785 0.61545 0.62437 0.62922 Alpha virt. eigenvalues -- 0.65520 0.65539 0.66056 0.71328 0.73213 Alpha virt. eigenvalues -- 0.73668 0.75479 0.81302 0.81447 0.82696 Alpha virt. eigenvalues -- 0.83993 0.84038 0.86617 0.87631 0.90559 Alpha virt. eigenvalues -- 0.90609 0.91213 0.93768 0.94950 0.95092 Alpha virt. eigenvalues -- 1.00363 1.01438 1.05753 1.10962 1.11693 Alpha virt. eigenvalues -- 1.15750 1.17332 1.25118 1.25380 1.31524 Alpha virt. eigenvalues -- 1.38861 1.39538 1.40895 1.42827 1.43111 Alpha virt. eigenvalues -- 1.46626 1.46643 1.47789 1.48866 1.49463 Alpha virt. eigenvalues -- 1.50794 1.57588 1.63855 1.72969 1.79403 Alpha virt. eigenvalues -- 1.79727 1.82423 1.84240 1.89384 1.89955 Alpha virt. eigenvalues -- 1.91971 1.96894 1.97248 2.02522 2.04317 Alpha virt. eigenvalues -- 2.06084 2.06464 2.07439 2.13578 2.13828 Alpha virt. eigenvalues -- 2.15520 2.20526 2.24430 2.27508 2.30269 Alpha virt. eigenvalues -- 2.31495 2.36653 2.39319 2.45046 2.55941 Alpha virt. eigenvalues -- 2.56834 2.60266 2.65301 2.70609 2.72104 Alpha virt. eigenvalues -- 2.73195 2.75980 2.75987 2.86064 2.90029 Alpha virt. eigenvalues -- 3.04923 3.05717 3.10441 3.40369 3.52184 Alpha virt. eigenvalues -- 3.72112 4.08626 4.10988 4.13470 4.16591 Alpha virt. eigenvalues -- 4.32297 4.32376 4.41930 4.70104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092406 0.360080 -0.054786 0.006387 0.000329 0.006387 2 C 0.360080 4.684142 0.541075 -0.022919 -0.033757 -0.022919 3 C -0.054786 0.541075 4.966160 0.523265 -0.037475 -0.045825 4 C 0.006387 -0.022919 0.523265 4.886274 0.545119 -0.028261 5 C 0.000329 -0.033757 -0.037475 0.545119 4.869894 0.545119 6 C 0.006387 -0.022919 -0.045825 -0.028261 0.545119 4.886274 7 C -0.054786 0.541075 -0.043441 -0.045825 -0.037475 0.523265 8 H -0.008822 -0.044045 0.005661 0.000293 0.004641 -0.042854 9 H -0.000177 0.003673 0.000782 0.004375 -0.041559 0.360767 10 H 0.000006 0.000625 0.004586 -0.041753 0.362652 -0.041753 11 H -0.000177 0.003673 -0.038463 0.360767 -0.041559 0.004375 12 H -0.008822 -0.044045 0.359749 -0.042854 0.004641 0.000293 13 N 0.207070 -0.057532 0.001471 -0.000079 0.000018 -0.000079 14 N -0.039000 0.002709 0.000082 0.000003 -0.000000 0.000003 15 N -0.000407 -0.000189 -0.000003 -0.000000 -0.000000 -0.000000 16 H 0.355282 -0.026210 0.004887 -0.000178 0.000008 0.000042 17 H 0.355282 -0.026210 -0.006900 0.000042 0.000008 -0.000178 7 8 9 10 11 12 1 C -0.054786 -0.008822 -0.000177 0.000006 -0.000177 -0.008822 2 C 0.541075 -0.044045 0.003673 0.000625 0.003673 -0.044045 3 C -0.043441 0.005661 0.000782 0.004586 -0.038463 0.359749 4 C -0.045825 0.000293 0.004375 -0.041753 0.360767 -0.042854 5 C -0.037475 0.004641 -0.041559 0.362652 -0.041559 0.004641 6 C 0.523265 -0.042854 0.360767 -0.041753 0.004375 0.000293 7 C 4.966160 0.359749 -0.038463 0.004586 0.000782 0.005661 8 H 0.359749 0.575971 -0.005153 -0.000164 0.000016 -0.000161 9 H -0.038463 -0.005153 0.570309 -0.005173 -0.000172 0.000016 10 H 0.004586 -0.000164 -0.005173 0.571429 -0.005173 -0.000164 11 H 0.000782 0.000016 -0.000172 -0.005173 0.570309 -0.005153 12 H 0.005661 -0.000161 0.000016 -0.000164 -0.005153 0.575971 13 N 0.001471 0.000597 -0.000000 0.000000 -0.000000 0.000597 14 N 0.000082 -0.000055 -0.000000 0.000000 -0.000000 -0.000055 15 N -0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H -0.006900 0.004747 -0.000005 -0.000000 0.000003 0.000091 17 H 0.004887 0.000091 0.000003 -0.000000 -0.000005 0.004747 13 14 15 16 17 1 C 0.207070 -0.039000 -0.000407 0.355282 0.355282 2 C -0.057532 0.002709 -0.000189 -0.026210 -0.026210 3 C 0.001471 0.000082 -0.000003 0.004887 -0.006900 4 C -0.000079 0.000003 -0.000000 -0.000178 0.000042 5 C 0.000018 -0.000000 -0.000000 0.000008 0.000008 6 C -0.000079 0.000003 -0.000000 0.000042 -0.000178 7 C 0.001471 0.000082 -0.000003 -0.006900 0.004887 8 H 0.000597 -0.000055 -0.000000 0.004747 0.000091 9 H -0.000000 -0.000000 0.000000 -0.000005 0.000003 10 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 0.000003 -0.000005 12 H 0.000597 -0.000055 -0.000000 0.000091 0.004747 13 N 7.151133 0.299854 -0.116124 -0.040855 -0.040855 14 N 0.299854 5.689301 0.610615 -0.005544 -0.005544 15 N -0.116124 0.610615 6.800911 0.001843 0.001843 16 H -0.040855 -0.005544 0.001843 0.563402 -0.037525 17 H -0.040855 -0.005544 0.001843 -0.037525 0.563402 Mulliken charges: 1 1 C -0.216252 2 C 0.140776 3 C -0.180825 4 C -0.144654 5 C -0.140604 6 C -0.144654 7 C -0.180825 8 H 0.149489 9 H 0.150777 10 H 0.150296 11 H 0.150777 12 H 0.149489 13 N -0.406684 14 N 0.447550 15 N -0.298485 16 H 0.186914 17 H 0.186914 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.157577 2 C 0.140776 3 C -0.031336 4 C 0.006123 5 C 0.009693 6 C 0.006123 7 C -0.031336 13 N -0.406684 14 N 0.447550 15 N -0.298485 Electronic spatial extent (au): = 1835.0429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3801 Y= -1.9914 Z= 0.0000 Tot= 3.1033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8065 YY= -61.6415 ZZ= -51.4576 XY= -5.5100 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5046 YY= -3.3397 ZZ= 6.8443 XY= -5.5100 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1021 YYY= -71.8819 ZZZ= 0.0000 XYY= -23.5312 XXY= 4.6816 XXZ= 0.0000 XZZ= -1.8079 YZZ= -2.6063 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -254.5885 YYYY= -2069.3607 ZZZZ= -286.6108 XXXY= -252.6902 XXXZ= 0.0000 YYYX= -328.9673 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -394.6728 XXZZ= -97.6899 YYZZ= -340.4467 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -76.9540 N-N= 4.505978753238D+02 E-N=-1.910919624681D+03 KE= 4.309478385791D+02 Symmetry A' KE= 3.419080197193D+02 Symmetry A" KE= 8.903981885986D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000269 0.000041082 -0.000019795 2 6 0.000000021 -0.000003165 -0.000015566 3 6 0.000017866 -0.000010465 -0.000000272 4 6 -0.000002024 -0.000004958 0.000012604 5 6 0.000000011 -0.000001610 0.000007583 6 6 0.000002089 -0.000004931 0.000012604 7 6 -0.000017727 -0.000010698 -0.000000272 8 1 -0.000007996 0.000006611 -0.000006148 9 1 -0.000006795 -0.000001986 0.000003433 10 1 0.000000030 -0.000004524 -0.000002279 11 1 0.000006821 -0.000001897 0.000003433 12 1 0.000007908 0.000006715 -0.000006148 13 7 0.000000343 -0.000052278 -0.000053916 14 7 -0.000000607 0.000092713 0.000014266 15 7 0.000000201 -0.000030737 0.000045094 16 1 -0.000001309 -0.000009944 0.000002690 17 1 0.000001439 -0.000009926 0.000002690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092713 RMS 0.000020627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088332 RMS 0.000015615 Search for a local minimum. Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00377 0.00655 0.01505 0.02088 0.02108 Eigenvalues --- 0.02113 0.02125 0.02125 0.02130 0.02133 Eigenvalues --- 0.02134 0.04683 0.04683 0.06215 0.07221 Eigenvalues --- 0.11202 0.13812 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22037 Eigenvalues --- 0.23477 0.24998 0.25000 0.31510 0.32440 Eigenvalues --- 0.34123 0.34123 0.35114 0.35114 0.35211 Eigenvalues --- 0.35216 0.35216 0.41799 0.41805 0.45662 Eigenvalues --- 0.45819 0.46123 0.46278 0.90184 1.38983 RFO step: Lambda=-2.16765146D-07 EMin= 3.76836989D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046708 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.10D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85049 0.00001 0.00000 0.00002 0.00002 2.85051 R2 2.83347 -0.00000 0.00000 -0.00000 -0.00000 2.83347 R3 2.07124 -0.00001 0.00000 -0.00002 0.00004 2.07127 R4 2.07124 -0.00001 0.00000 -0.00002 0.00004 2.07127 R5 2.64666 0.00002 0.00000 0.00006 0.00003 2.64668 R6 2.64666 0.00002 0.00000 0.00006 0.00003 2.64668 R7 2.63819 0.00002 0.00000 0.00004 0.00004 2.63823 R8 2.05491 0.00001 0.00000 0.00003 0.00004 2.05494 R9 2.64042 0.00001 0.00000 0.00002 0.00004 2.64046 R10 2.05325 0.00001 0.00000 0.00002 0.00003 2.05328 R11 2.64042 0.00001 0.00000 0.00002 0.00004 2.64046 R12 2.05334 -0.00000 0.00000 -0.00001 -0.00001 2.05333 R13 2.63819 0.00002 0.00000 0.00004 0.00004 2.63823 R14 2.05325 0.00001 0.00000 0.00002 0.00003 2.05328 R15 2.05491 0.00001 0.00000 0.00003 0.00004 2.05494 R16 2.32848 -0.00007 0.00000 -0.00008 -0.00008 2.32841 R17 2.16154 -0.00004 0.00000 -0.00003 -0.00003 2.16151 A1 1.90534 -0.00002 0.00000 -0.00014 -0.00014 1.90521 A2 1.93192 0.00001 0.00000 0.00005 0.00003 1.93195 A3 1.93192 0.00001 0.00000 0.00005 0.00003 1.93195 A4 1.90312 0.00000 0.00000 -0.00004 -0.00004 1.90308 A5 1.90312 0.00000 0.00000 -0.00004 -0.00004 1.90308 A6 1.88797 0.00001 0.00000 0.00012 0.00016 1.88812 A7 2.10264 -0.00000 0.00000 -0.00000 -0.00001 2.10263 A8 2.10264 -0.00000 0.00000 -0.00000 -0.00001 2.10263 A9 2.07783 0.00000 0.00000 0.00001 0.00002 2.07784 A10 2.10399 -0.00000 0.00000 -0.00001 -0.00001 2.10398 A11 2.08658 0.00000 0.00000 -0.00000 0.00004 2.08662 A12 2.09261 0.00000 0.00000 0.00002 -0.00004 2.09258 A13 2.09474 0.00000 0.00000 0.00000 -0.00000 2.09474 A14 2.09169 -0.00000 0.00000 -0.00001 0.00004 2.09173 A15 2.09675 -0.00000 0.00000 0.00000 -0.00004 2.09671 A16 2.09109 0.00000 0.00000 0.00002 0.00000 2.09109 A17 2.09605 -0.00000 0.00000 -0.00001 -0.00000 2.09605 A18 2.09605 -0.00000 0.00000 -0.00001 -0.00000 2.09605 A19 2.09474 0.00000 0.00000 0.00000 -0.00000 2.09474 A20 2.09675 -0.00000 0.00000 0.00000 -0.00004 2.09671 A21 2.09169 -0.00000 0.00000 -0.00001 0.00004 2.09173 A22 2.10399 -0.00000 0.00000 -0.00001 -0.00001 2.10398 A23 2.08658 0.00000 0.00000 -0.00000 0.00004 2.08662 A24 2.09261 0.00000 0.00000 0.00002 -0.00004 2.09258 A25 2.01126 -0.00001 0.00000 -0.00002 -0.00002 2.01124 A26 3.24082 0.00009 0.00000 0.00189 0.00171 3.24253 A27 3.20411 0.00003 0.00000 0.00072 0.00119 3.20529 D1 1.56424 -0.00000 0.00000 -0.00005 -0.00006 1.56418 D2 -1.56424 0.00000 0.00000 0.00005 0.00006 -1.56418 D3 -2.62398 -0.00001 0.00000 -0.00016 -0.00018 -2.62416 D4 0.53072 -0.00001 0.00000 -0.00006 -0.00006 0.53066 D5 -0.53072 0.00001 0.00000 0.00006 0.00006 -0.53066 D6 2.62398 0.00001 0.00000 0.00016 0.00018 2.62416 D7 3.14159 -0.00000 0.00000 -0.00004 0.00000 3.14159 D8 1.02899 0.00000 0.00000 0.00001 0.00007 1.02906 D9 -1.02899 -0.00000 0.00000 -0.00009 -0.00007 -1.02906 D10 -3.12960 0.00000 0.00000 0.00006 0.00006 -3.12954 D11 0.01554 0.00000 0.00000 0.00022 0.00027 0.01581 D12 -0.00093 -0.00000 0.00000 -0.00004 -0.00006 -0.00099 D13 -3.13897 0.00000 0.00000 0.00012 0.00014 -3.13882 D14 3.12960 -0.00000 0.00000 -0.00006 -0.00006 3.12954 D15 -0.01554 -0.00000 0.00000 -0.00022 -0.00027 -0.01581 D16 0.00093 0.00000 0.00000 0.00004 0.00006 0.00099 D17 3.13897 -0.00000 0.00000 -0.00012 -0.00014 3.13882 D18 0.00065 0.00000 0.00000 0.00002 0.00002 0.00066 D19 -3.13709 0.00000 0.00000 0.00009 0.00014 -3.13696 D20 3.13868 -0.00000 0.00000 -0.00015 -0.00019 3.13848 D21 0.00094 -0.00000 0.00000 -0.00007 -0.00007 0.00087 D22 -0.00035 0.00000 0.00000 0.00001 0.00003 -0.00032 D23 -3.13787 0.00000 0.00000 0.00004 0.00004 -3.13783 D24 3.13737 -0.00000 0.00000 -0.00006 -0.00009 3.13728 D25 -0.00015 -0.00000 0.00000 -0.00003 -0.00008 -0.00022 D26 0.00035 -0.00000 0.00000 -0.00001 -0.00003 0.00032 D27 -3.13737 0.00000 0.00000 0.00006 0.00009 -3.13728 D28 3.13787 -0.00000 0.00000 -0.00004 -0.00004 3.13783 D29 0.00015 0.00000 0.00000 0.00003 0.00008 0.00022 D30 -0.00065 -0.00000 0.00000 -0.00002 -0.00002 -0.00066 D31 -3.13868 0.00000 0.00000 0.00015 0.00019 -3.13848 D32 3.13709 -0.00000 0.00000 -0.00009 -0.00014 3.13696 D33 -0.00094 0.00000 0.00000 0.00007 0.00007 -0.00087 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003194 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-9.890275D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000003 0.000430 -0.000055 2 6 0 -0.000002 0.000240 1.508369 3 6 0 1.207112 0.000077 2.218619 4 6 0 1.209038 -0.014590 3.614631 5 6 0 0.000197 -0.030073 4.315226 6 6 0 -1.208743 -0.030432 3.614631 7 6 0 -1.207010 -0.015741 2.218619 8 1 0 -2.149059 -0.013120 1.675443 9 1 0 -2.151831 -0.038387 4.154175 10 1 0 0.000249 -0.037959 5.401773 11 1 0 2.152149 -0.010186 4.154175 12 1 0 2.149046 0.015043 1.675443 13 7 0 0.009277 -1.415822 -0.492356 14 7 0 0.010130 -1.546072 -1.717591 15 7 0 0.011753 -1.793753 -2.834274 16 1 0 -0.891106 0.507732 -0.387292 17 1 0 0.884376 0.519365 -0.387292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508423 0.000000 3 C 2.525795 1.400564 0.000000 4 C 3.811556 2.428649 1.396091 0.000000 5 C 4.315389 2.807021 2.419363 1.397272 0.000000 6 C 3.811556 2.428649 2.790365 2.417832 1.397272 7 C 2.525795 1.400564 2.414174 2.790365 2.419363 8 H 2.725054 2.155583 3.399868 3.877791 3.404122 9 H 4.678622 3.410594 3.876900 3.403985 2.158062 10 H 5.401964 3.893591 3.404473 2.157682 1.086575 11 H 4.678622 3.410594 2.153968 1.086548 2.158062 12 H 2.725054 2.155583 1.087430 2.155214 3.404122 13 N 1.499405 2.451166 3.284655 4.502246 5.003322 14 N 2.311212 3.577429 4.395121 5.675862 6.220389 15 N 3.354404 4.698626 5.493490 6.796122 7.363834 16 H 1.096071 2.155260 3.383933 4.549595 4.816361 17 H 1.096071 2.155260 2.676675 4.050420 4.816361 6 7 8 9 10 6 C 0.000000 7 C 1.396091 0.000000 8 H 2.155214 1.087430 0.000000 9 H 1.086548 2.153968 2.478863 0.000000 10 H 2.157682 3.404473 4.301822 2.487558 0.000000 11 H 3.403985 3.876900 4.964324 4.304072 2.487558 12 H 3.877791 3.399868 4.298198 4.964324 4.301822 13 N 4.502246 3.284655 3.365314 5.306408 6.053043 14 N 5.675862 4.395121 4.304035 6.436213 7.277351 15 N 6.796122 5.493490 5.308230 7.523352 8.421128 16 H 4.050420 2.676675 2.471560 4.744744 5.882649 17 H 4.549595 3.383933 3.706770 5.491317 5.882649 11 12 13 14 15 11 H 0.000000 12 H 2.478863 0.000000 13 N 5.306408 3.365314 0.000000 14 N 6.436213 4.304035 1.232140 0.000000 15 N 7.523352 5.308230 2.372218 1.143822 0.000000 16 H 5.491317 3.706770 2.126449 2.607687 3.478463 17 H 4.744744 2.471560 2.126449 2.607687 3.478463 16 17 16 H 0.000000 17 H 1.775520 0.000000 Stoichiometry C7H7N3 Framework group CS[SG(C3HN3),X(C4H6)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457331 1.232319 0.000000 2 6 0 -0.473001 -0.276023 0.000000 3 6 0 -0.472397 -0.986319 1.207087 4 6 0 -0.472397 -2.382408 1.208916 5 6 0 -0.472202 -3.083044 0.000000 6 6 0 -0.472397 -2.382408 -1.208916 7 6 0 -0.472397 -0.986319 -1.207087 8 1 0 -0.475479 -0.443080 -2.149099 9 1 0 -0.476295 -2.921941 -2.152036 10 1 0 -0.475741 -4.169613 0.000000 11 1 0 -0.476295 -2.921941 2.152036 12 1 0 -0.475479 -0.443080 2.149099 13 7 0 0.964050 1.709701 -0.000000 14 7 0 1.107178 2.933499 -0.000000 15 7 0 1.366592 4.047516 -0.000000 16 1 0 -0.966360 1.624930 -0.887760 17 1 0 -0.966360 1.624930 0.887760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5103655 0.6306063 0.5809453 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.5971228537 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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= 17. 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 -0.457331 1.232319 0.000000 2 C 2 1.9255 1.100 -0.473001 -0.276023 0.000000 3 C 3 1.9255 1.100 -0.472397 -0.986319 1.207087 4 C 4 1.9255 1.100 -0.472397 -2.382408 1.208916 5 C 5 1.9255 1.100 -0.472202 -3.083044 0.000000 6 C 6 1.9255 1.100 -0.472397 -2.382408 -1.208916 7 C 7 1.9255 1.100 -0.472397 -0.986319 -1.207087 8 H 8 1.4430 1.100 -0.475479 -0.443080 -2.149099 9 H 9 1.4430 1.100 -0.476295 -2.921941 -2.152036 10 H 10 1.4430 1.100 -0.475741 -4.169613 0.000000 11 H 11 1.4430 1.100 -0.476295 -2.921941 2.152036 12 H 12 1.4430 1.100 -0.475479 -0.443080 2.149099 13 N 13 1.8300 1.100 0.964050 1.709701 -0.000000 14 N 14 1.8300 1.100 1.107178 2.933499 -0.000000 15 N 15 1.8300 1.100 1.366592 4.047516 -0.000000 16 H 16 1.4430 1.100 -0.966360 1.624930 -0.887760 17 H 17 1.4430 1.100 -0.966360 1.624930 0.887760 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 4.73D-04 NBF= 104 60 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 104 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/557195/Gau-19232.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000116 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=137615665. 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= 7272747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 307. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1353 70. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 315. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1265 427. Error on total polarization charges = 0.00740 SCF Done: E(RB3LYP) = -435.149560582 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000149 0.000022799 -0.000004372 2 6 0.000000016 -0.000002368 -0.000008015 3 6 0.000018470 0.000002973 0.000013180 4 6 -0.000015311 0.000000251 0.000014067 5 6 0.000000046 -0.000007004 -0.000015882 6 6 0.000015306 0.000000452 0.000014067 7 6 -0.000018507 0.000002731 0.000013180 8 1 0.000006097 -0.000000764 -0.000003974 9 1 -0.000000345 -0.000005313 -0.000006225 10 1 0.000000030 -0.000004622 -0.000000025 11 1 0.000000414 -0.000005308 -0.000006225 12 1 -0.000006086 -0.000000844 -0.000003974 13 7 -0.000000665 0.000101427 0.000031769 14 7 0.000001146 -0.000174853 -0.000026342 15 7 -0.000000521 0.000079544 -0.000032616 16 1 0.000019420 -0.000004424 0.000010692 17 1 -0.000019360 -0.000004678 0.000010692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174853 RMS 0.000032559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150735 RMS 0.000021904 Search for a local minimum. Step number 2 out of a maximum of 87 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 DE= 1.04D-07 DEPred=-9.89D-08 R=-1.05D+00 Trust test=-1.05D+00 RLast= 2.20D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00377 0.00655 0.01499 0.02056 0.02101 Eigenvalues --- 0.02108 0.02125 0.02125 0.02129 0.02133 Eigenvalues --- 0.02134 0.04316 0.06217 0.07098 0.11033 Eigenvalues --- 0.12163 0.13811 0.15889 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21874 0.22000 0.22000 Eigenvalues --- 0.23470 0.24998 0.26376 0.31497 0.32494 Eigenvalues --- 0.34107 0.34123 0.35036 0.35114 0.35194 Eigenvalues --- 0.35211 0.35216 0.41795 0.41799 0.45638 Eigenvalues --- 0.45662 0.46123 0.46184 0.91671 1.38857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.18894551D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.42759 0.57241 Iteration 1 RMS(Cart)= 0.00020348 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.96D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85051 0.00001 -0.00001 0.00002 0.00001 2.85052 R2 2.83347 0.00001 0.00000 0.00002 0.00002 2.83348 R3 2.07127 -0.00002 -0.00002 -0.00004 -0.00006 2.07122 R4 2.07127 -0.00002 -0.00002 -0.00004 -0.00006 2.07122 R5 2.64668 0.00001 -0.00001 0.00004 0.00003 2.64671 R6 2.64668 0.00001 -0.00001 0.00004 0.00003 2.64671 R7 2.63823 -0.00000 -0.00002 0.00002 0.00000 2.63823 R8 2.05494 -0.00000 -0.00002 0.00001 -0.00001 2.05494 R9 2.64046 -0.00001 -0.00002 0.00000 -0.00002 2.64044 R10 2.05328 -0.00000 -0.00002 0.00001 -0.00001 2.05327 R11 2.64046 -0.00001 -0.00002 0.00000 -0.00002 2.64044 R12 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 R13 2.63823 -0.00000 -0.00002 0.00002 0.00000 2.63823 R14 2.05328 -0.00000 -0.00002 0.00001 -0.00001 2.05327 R15 2.05494 -0.00000 -0.00002 0.00001 -0.00001 2.05494 R16 2.32841 0.00007 0.00004 -0.00002 0.00003 2.32843 R17 2.16151 0.00001 0.00002 -0.00001 0.00000 2.16151 A1 1.90521 -0.00000 0.00008 -0.00009 -0.00001 1.90519 A2 1.93195 -0.00000 -0.00002 0.00002 0.00001 1.93196 A3 1.93195 -0.00000 -0.00002 0.00002 0.00001 1.93196 A4 1.90308 0.00000 0.00002 -0.00001 0.00001 1.90309 A5 1.90308 0.00000 0.00002 -0.00001 0.00001 1.90309 A6 1.88812 -0.00000 -0.00009 0.00007 -0.00002 1.88810 A7 2.10263 0.00000 0.00001 -0.00000 0.00000 2.10264 A8 2.10263 0.00000 0.00001 -0.00000 0.00000 2.10264 A9 2.07784 -0.00000 -0.00001 0.00000 -0.00001 2.07783 A10 2.10398 -0.00000 0.00000 -0.00001 -0.00001 2.10397 A11 2.08662 -0.00001 -0.00002 -0.00002 -0.00004 2.08657 A12 2.09258 0.00001 0.00002 0.00003 0.00005 2.09263 A13 2.09474 0.00000 0.00000 0.00000 0.00001 2.09474 A14 2.09173 -0.00001 -0.00003 -0.00002 -0.00005 2.09169 A15 2.09671 0.00000 0.00002 0.00001 0.00004 2.09675 A16 2.09109 0.00000 -0.00000 0.00001 0.00001 2.09110 A17 2.09605 -0.00000 0.00000 -0.00001 -0.00001 2.09604 A18 2.09605 -0.00000 0.00000 -0.00001 -0.00001 2.09604 A19 2.09474 0.00000 0.00000 0.00000 0.00001 2.09474 A20 2.09671 0.00000 0.00002 0.00001 0.00004 2.09675 A21 2.09173 -0.00001 -0.00003 -0.00002 -0.00005 2.09169 A22 2.10398 -0.00000 0.00000 -0.00001 -0.00001 2.10397 A23 2.08662 -0.00001 -0.00002 -0.00002 -0.00004 2.08657 A24 2.09258 0.00001 0.00002 0.00003 0.00005 2.09263 A25 2.01124 0.00006 0.00001 0.00009 0.00010 2.01134 A26 3.24253 -0.00015 -0.00098 -0.00010 -0.00107 3.24146 A27 3.20529 -0.00006 -0.00068 -0.00004 -0.00074 3.20456 D1 1.56418 -0.00000 0.00004 -0.00004 -0.00000 1.56418 D2 -1.56418 0.00000 -0.00004 0.00004 0.00000 -1.56418 D3 -2.62416 0.00000 0.00010 -0.00009 0.00001 -2.62415 D4 0.53066 0.00000 0.00003 -0.00002 0.00001 0.53067 D5 -0.53066 -0.00000 -0.00003 0.00002 -0.00001 -0.53067 D6 2.62416 -0.00000 -0.00010 0.00009 -0.00001 2.62415 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.02906 0.00000 -0.00004 0.00004 -0.00001 1.02905 D9 -1.02906 -0.00000 0.00004 -0.00003 0.00001 -1.02905 D10 -3.12954 0.00000 -0.00003 0.00007 0.00004 -3.12950 D11 0.01581 0.00000 -0.00015 0.00014 -0.00002 0.01580 D12 -0.00099 0.00000 0.00004 0.00000 0.00004 -0.00095 D13 -3.13882 -0.00000 -0.00008 0.00007 -0.00002 -3.13884 D14 3.12954 -0.00000 0.00003 -0.00007 -0.00004 3.12950 D15 -0.01581 -0.00000 0.00015 -0.00014 0.00002 -0.01580 D16 0.00099 -0.00000 -0.00004 -0.00000 -0.00004 0.00095 D17 3.13882 0.00000 0.00008 -0.00007 0.00002 3.13884 D18 0.00066 -0.00000 -0.00001 0.00001 -0.00000 0.00066 D19 -3.13696 -0.00000 -0.00008 0.00002 -0.00006 -3.13702 D20 3.13848 0.00000 0.00011 -0.00006 0.00005 3.13854 D21 0.00087 -0.00000 0.00004 -0.00005 -0.00001 0.00086 D22 -0.00032 -0.00000 -0.00002 -0.00001 -0.00003 -0.00035 D23 -3.13783 -0.00000 -0.00003 0.00001 -0.00001 -3.13784 D24 3.13728 0.00000 0.00005 -0.00003 0.00003 3.13731 D25 -0.00022 0.00000 0.00004 -0.00000 0.00005 -0.00018 D26 0.00032 0.00000 0.00002 0.00001 0.00003 0.00035 D27 -3.13728 -0.00000 -0.00005 0.00003 -0.00003 -3.13731 D28 3.13783 0.00000 0.00003 -0.00001 0.00001 3.13784 D29 0.00022 -0.00000 -0.00004 0.00000 -0.00005 0.00018 D30 -0.00066 0.00000 0.00001 -0.00001 0.00000 -0.00066 D31 -3.13848 -0.00000 -0.00011 0.00006 -0.00005 -3.13854 D32 3.13696 0.00000 0.00008 -0.00002 0.00006 3.13702 D33 -0.00087 0.00000 -0.00004 0.00005 0.00001 -0.00086 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001439 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-1.094334D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5084 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4994 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4006 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4006 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3961 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0874 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0866 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3961 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0865 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(13,14) 1.2321 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.1438 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.1603 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.6926 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.6926 -DE/DX = 0.0 ! ! A4 A(13,1,16) 109.0384 -DE/DX = 0.0 ! ! A5 A(13,1,17) 109.0384 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.1816 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4721 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4721 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0516 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5492 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.5545 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.8959 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0197 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8475 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1324 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8105 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0945 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0945 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0197 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1324 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8475 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5492 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5545 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8959 -DE/DX = 0.0 ! ! A25 A(1,13,14) 115.2357 -DE/DX = 0.0001 ! ! A26 L(13,14,15,16,-1) 185.7832 -DE/DX = -0.0002 ! ! A27 L(13,14,15,16,-2) 183.6499 -DE/DX = -0.0001 ! ! D1 D(13,1,2,3) 89.6211 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -89.6211 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -150.3532 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 30.4047 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -30.4047 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 150.3532 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,13,14) 58.9608 -DE/DX = 0.0 ! ! D9 D(17,1,13,14) -58.9608 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.3094 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) 0.9059 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -0.0566 -DE/DX = 0.0 ! ! D13 D(7,2,3,12) -179.8413 -DE/DX = 0.0 ! ! D14 D(1,2,7,6) 179.3094 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) -0.9059 -DE/DX = 0.0 ! ! D16 D(3,2,7,6) 0.0566 -DE/DX = 0.0 ! ! D17 D(3,2,7,8) 179.8413 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) 0.0379 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -179.7343 -DE/DX = 0.0 ! ! D20 D(12,3,4,5) 179.8219 -DE/DX = 0.0 ! ! D21 D(12,3,4,11) 0.0497 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -0.0184 -DE/DX = 0.0 ! ! D23 D(3,4,5,10) -179.7843 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 179.7532 -DE/DX = 0.0 ! ! D25 D(11,4,5,10) -0.0127 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0184 -DE/DX = 0.0 ! ! D27 D(4,5,6,9) -179.7532 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 179.7843 -DE/DX = 0.0 ! ! D29 D(10,5,6,9) 0.0127 -DE/DX = 0.0 ! ! D30 D(5,6,7,2) -0.0379 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -179.8219 -DE/DX = 0.0 ! ! D32 D(9,6,7,2) 179.7343 -DE/DX = 0.0 ! ! D33 D(9,6,7,8) -0.0497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000003 0.000430 -0.000055 2 6 0 -0.000002 0.000240 1.508369 3 6 0 1.207112 0.000077 2.218619 4 6 0 1.209038 -0.014590 3.614631 5 6 0 0.000197 -0.030073 4.315226 6 6 0 -1.208743 -0.030432 3.614631 7 6 0 -1.207010 -0.015741 2.218619 8 1 0 -2.149059 -0.013120 1.675443 9 1 0 -2.151831 -0.038387 4.154175 10 1 0 0.000249 -0.037959 5.401773 11 1 0 2.152149 -0.010186 4.154175 12 1 0 2.149046 0.015043 1.675443 13 7 0 0.009277 -1.415822 -0.492356 14 7 0 0.010130 -1.546072 -1.717591 15 7 0 0.011753 -1.793753 -2.834274 16 1 0 -0.891106 0.507732 -0.387292 17 1 0 0.884376 0.519365 -0.387292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508423 0.000000 3 C 2.525795 1.400564 0.000000 4 C 3.811556 2.428649 1.396091 0.000000 5 C 4.315389 2.807021 2.419363 1.397272 0.000000 6 C 3.811556 2.428649 2.790365 2.417832 1.397272 7 C 2.525795 1.400564 2.414174 2.790365 2.419363 8 H 2.725054 2.155583 3.399868 3.877791 3.404122 9 H 4.678622 3.410594 3.876900 3.403985 2.158062 10 H 5.401964 3.893591 3.404473 2.157682 1.086575 11 H 4.678622 3.410594 2.153968 1.086548 2.158062 12 H 2.725054 2.155583 1.087430 2.155214 3.404122 13 N 1.499405 2.451166 3.284655 4.502246 5.003322 14 N 2.311212 3.577429 4.395121 5.675862 6.220389 15 N 3.354404 4.698626 5.493490 6.796122 7.363834 16 H 1.096071 2.155260 3.383933 4.549595 4.816361 17 H 1.096071 2.155260 2.676675 4.050420 4.816361 6 7 8 9 10 6 C 0.000000 7 C 1.396091 0.000000 8 H 2.155214 1.087430 0.000000 9 H 1.086548 2.153968 2.478863 0.000000 10 H 2.157682 3.404473 4.301822 2.487558 0.000000 11 H 3.403985 3.876900 4.964324 4.304072 2.487558 12 H 3.877791 3.399868 4.298198 4.964324 4.301822 13 N 4.502246 3.284655 3.365314 5.306408 6.053043 14 N 5.675862 4.395121 4.304035 6.436213 7.277351 15 N 6.796122 5.493490 5.308230 7.523352 8.421128 16 H 4.050420 2.676675 2.471560 4.744744 5.882649 17 H 4.549595 3.383933 3.706770 5.491317 5.882649 11 12 13 14 15 11 H 0.000000 12 H 2.478863 0.000000 13 N 5.306408 3.365314 0.000000 14 N 6.436213 4.304035 1.232140 0.000000 15 N 7.523352 5.308230 2.372218 1.143822 0.000000 16 H 5.491317 3.706770 2.126449 2.607687 3.478463 17 H 4.744744 2.471560 2.126449 2.607687 3.478463 16 17 16 H 0.000000 17 H 1.775520 0.000000 Stoichiometry C7H7N3 Framework group CS[SG(C3HN3),X(C4H6)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457331 1.232319 0.000000 2 6 0 -0.473001 -0.276023 0.000000 3 6 0 -0.472397 -0.986319 1.207087 4 6 0 -0.472397 -2.382408 1.208916 5 6 0 -0.472202 -3.083044 0.000000 6 6 0 -0.472397 -2.382408 -1.208916 7 6 0 -0.472397 -0.986319 -1.207087 8 1 0 -0.475479 -0.443080 -2.149099 9 1 0 -0.476295 -2.921941 -2.152036 10 1 0 -0.475741 -4.169613 0.000000 11 1 0 -0.476295 -2.921941 2.152036 12 1 0 -0.475479 -0.443080 2.149099 13 7 0 0.964050 1.709701 -0.000000 14 7 0 1.107178 2.933499 -0.000000 15 7 0 1.366592 4.047516 -0.000000 16 1 0 -0.966360 1.624930 -0.887760 17 1 0 -0.966360 1.624930 0.887760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5103655 0.6306063 0.5809453 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.51512 -14.40792 -14.38423 -10.24034 -10.20322 Alpha occ. eigenvalues -- -10.19476 -10.19475 -10.19434 -10.19376 -10.19354 Alpha occ. eigenvalues -- -1.14038 -0.98113 -0.86086 -0.78655 -0.74801 Alpha occ. eigenvalues -- -0.70834 -0.60939 -0.59563 -0.54446 -0.52366 Alpha occ. eigenvalues -- -0.51560 -0.50062 -0.46535 -0.46119 -0.45211 Alpha occ. eigenvalues -- -0.42358 -0.41291 -0.40686 -0.36730 -0.34862 Alpha occ. eigenvalues -- -0.34438 -0.30728 -0.25974 -0.25400 -0.25250 Alpha virt. eigenvalues -- -0.03392 -0.00858 -0.00818 0.01388 0.09274 Alpha virt. eigenvalues -- 0.11854 0.13606 0.14510 0.16786 0.17624 Alpha virt. eigenvalues -- 0.18802 0.19125 0.19567 0.23549 0.25601 Alpha virt. eigenvalues -- 0.30385 0.31740 0.33386 0.33946 0.44995 Alpha virt. eigenvalues -- 0.45787 0.49403 0.51258 0.52256 0.54598 Alpha virt. eigenvalues -- 0.54808 0.55216 0.57444 0.58972 0.59166 Alpha virt. eigenvalues -- 0.60114 0.60784 0.61545 0.62437 0.62920 Alpha virt. eigenvalues -- 0.65519 0.65538 0.66053 0.71332 0.73209 Alpha virt. eigenvalues -- 0.73668 0.75478 0.81302 0.81444 0.82696 Alpha virt. eigenvalues -- 0.83993 0.84037 0.86617 0.87627 0.90565 Alpha virt. eigenvalues -- 0.90613 0.91217 0.93760 0.94951 0.95080 Alpha virt. eigenvalues -- 1.00370 1.01436 1.05743 1.10962 1.11697 Alpha virt. eigenvalues -- 1.15747 1.17331 1.25083 1.25380 1.31498 Alpha virt. eigenvalues -- 1.38854 1.39540 1.40897 1.42825 1.43121 Alpha virt. eigenvalues -- 1.46625 1.46635 1.47792 1.48865 1.49499 Alpha virt. eigenvalues -- 1.50794 1.57587 1.63918 1.72968 1.79403 Alpha virt. eigenvalues -- 1.79726 1.82410 1.84247 1.89379 1.89959 Alpha virt. eigenvalues -- 1.91970 1.96893 1.97252 2.02537 2.04323 Alpha virt. eigenvalues -- 2.06069 2.06455 2.07423 2.13574 2.13830 Alpha virt. eigenvalues -- 2.15519 2.20519 2.24442 2.27504 2.30267 Alpha virt. eigenvalues -- 2.31486 2.36656 2.39309 2.45064 2.55939 Alpha virt. eigenvalues -- 2.56832 2.60288 2.65298 2.70612 2.72103 Alpha virt. eigenvalues -- 2.73191 2.75978 2.75985 2.86062 2.90018 Alpha virt. eigenvalues -- 3.04921 3.05702 3.10448 3.40363 3.52178 Alpha virt. eigenvalues -- 3.72123 4.08624 4.10988 4.13457 4.16573 Alpha virt. eigenvalues -- 4.32289 4.32375 4.41928 4.70103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092473 0.360058 -0.054779 0.006385 0.000329 0.006385 2 C 0.360058 4.684219 0.541064 -0.022922 -0.033754 -0.022922 3 C -0.054779 0.541064 4.966174 0.523263 -0.037478 -0.045818 4 C 0.006385 -0.022922 0.523263 4.886282 0.545117 -0.028264 5 C 0.000329 -0.033754 -0.037478 0.545117 4.869907 0.545117 6 C 0.006385 -0.022922 -0.045818 -0.028264 0.545117 4.886282 7 C -0.054779 0.541064 -0.043447 -0.045818 -0.037478 0.523263 8 H -0.008819 -0.044042 0.005659 0.000293 0.004640 -0.042851 9 H -0.000177 0.003673 0.000782 0.004375 -0.041558 0.360765 10 H 0.000006 0.000625 0.004586 -0.041752 0.362652 -0.041752 11 H -0.000177 0.003673 -0.038461 0.360765 -0.041558 0.004375 12 H -0.008819 -0.044042 0.359748 -0.042851 0.004640 0.000293 13 N 0.206934 -0.057539 0.001472 -0.000079 0.000018 -0.000079 14 N -0.038932 0.002713 0.000082 0.000003 -0.000000 0.000003 15 N -0.000376 -0.000189 -0.000003 -0.000000 -0.000000 -0.000000 16 H 0.355284 -0.026209 0.004887 -0.000178 0.000008 0.000042 17 H 0.355284 -0.026209 -0.006901 0.000042 0.000008 -0.000178 7 8 9 10 11 12 1 C -0.054779 -0.008819 -0.000177 0.000006 -0.000177 -0.008819 2 C 0.541064 -0.044042 0.003673 0.000625 0.003673 -0.044042 3 C -0.043447 0.005659 0.000782 0.004586 -0.038461 0.359748 4 C -0.045818 0.000293 0.004375 -0.041752 0.360765 -0.042851 5 C -0.037478 0.004640 -0.041558 0.362652 -0.041558 0.004640 6 C 0.523263 -0.042851 0.360765 -0.041752 0.004375 0.000293 7 C 4.966174 0.359748 -0.038461 0.004586 0.000782 0.005659 8 H 0.359748 0.575965 -0.005152 -0.000164 0.000016 -0.000161 9 H -0.038461 -0.005152 0.570310 -0.005173 -0.000172 0.000016 10 H 0.004586 -0.000164 -0.005173 0.571431 -0.005173 -0.000164 11 H 0.000782 0.000016 -0.000172 -0.005173 0.570310 -0.005152 12 H 0.005659 -0.000161 0.000016 -0.000164 -0.005152 0.575965 13 N 0.001472 0.000596 -0.000000 0.000000 -0.000000 0.000596 14 N 0.000082 -0.000055 -0.000000 0.000000 -0.000000 -0.000055 15 N -0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H -0.006901 0.004747 -0.000005 -0.000000 0.000003 0.000090 17 H 0.004887 0.000090 0.000003 -0.000000 -0.000005 0.004747 13 14 15 16 17 1 C 0.206934 -0.038932 -0.000376 0.355284 0.355284 2 C -0.057539 0.002713 -0.000189 -0.026209 -0.026209 3 C 0.001472 0.000082 -0.000003 0.004887 -0.006901 4 C -0.000079 0.000003 -0.000000 -0.000178 0.000042 5 C 0.000018 -0.000000 -0.000000 0.000008 0.000008 6 C -0.000079 0.000003 -0.000000 0.000042 -0.000178 7 C 0.001472 0.000082 -0.000003 -0.006901 0.004887 8 H 0.000596 -0.000055 -0.000000 0.004747 0.000090 9 H -0.000000 -0.000000 0.000000 -0.000005 0.000003 10 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 0.000003 -0.000005 12 H 0.000596 -0.000055 -0.000000 0.000090 0.004747 13 N 7.151439 0.299547 -0.116147 -0.040841 -0.040841 14 N 0.299547 5.689513 0.610751 -0.005553 -0.005553 15 N -0.116147 0.610751 6.800725 0.001834 0.001834 16 H -0.040841 -0.005553 0.001834 0.563396 -0.037514 17 H -0.040841 -0.005553 0.001834 -0.037514 0.563396 Mulliken charges: 1 1 C -0.216281 2 C 0.140740 3 C -0.180828 4 C -0.144659 5 C -0.140609 6 C -0.144659 7 C -0.180828 8 H 0.149489 9 H 0.150776 10 H 0.150294 11 H 0.150776 12 H 0.149489 13 N -0.406548 14 N 0.447454 15 N -0.298425 16 H 0.186909 17 H 0.186909 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.157538 2 C 0.140740 3 C -0.031339 4 C 0.006117 5 C 0.009686 6 C 0.006117 7 C -0.031339 13 N -0.406548 14 N 0.447454 15 N -0.298425 Electronic spatial extent (au): = 1835.0224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3825 Y= -1.9903 Z= -0.0000 Tot= 3.1044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8135 YY= -61.6369 ZZ= -51.4574 XY= -5.5214 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5109 YY= -3.3343 ZZ= 6.8452 XY= -5.5214 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0936 YYY= -71.8396 ZZZ= -0.0000 XYY= -23.5858 XXY= 4.6449 XXZ= -0.0000 XZZ= -1.8109 YZZ= -2.6045 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -254.8962 YYYY= -2068.8184 ZZZZ= -286.6197 XXXY= -252.9481 XXXZ= -0.0000 YYYX= -329.3427 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -394.8268 XXZZ= -97.7354 YYZZ= -340.3946 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -77.0098 N-N= 4.505971228537D+02 E-N=-1.910918350301D+03 KE= 4.309478517940D+02 Symmetry A' KE= 3.419082082088D+02 Symmetry A" KE= 8.903964358521D+01 B after Tr= -0.000002 0.000233 0.000014 Rot= 1.000000 -0.000028 -0.000000 0.000000 Ang= -0.00 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,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 N,1,B12,2,A11,3,D10,0 N,13,B13,1,A12,2,D11,0 N,14,B14,1,A13,2,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.50842349 B2=1.40056381 B3=1.39609065 B4=1.39727189 B5=1.39727189 B6=1.40056381 B7=1.08743006 B8=1.08654809 B9=1.08657482 B10=1.08654809 B11=1.08743006 B12=1.49940529 B13=1.23213964 B14=1.14382173 B15=1.09607129 B16=1.09607129 A1=120.47205435 A2=120.54924423 A3=120.01967131 A4=119.81050992 A5=119.05163201 A6=119.55447336 A7=119.84754899 A8=120.09453755 A9=120.13238654 A10=119.89593284 A11=109.16027901 A12=115.23568493 A13=150.50498317 A14=110.69263012 A15=110.69263012 D1=-179.30939838 D2=0.03793184 D3=-0.01839302 D4=-0.05660844 D5=179.84130262 D6=179.73428888 D7=-179.78428794 D8=179.75317325 D9=179.82189213 D10=89.62106033 D11=180. D12=180. D13=-150.35318553 D14=-30.40469381 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C7H7N3\BESSELMAN\21-Jan-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectiv ity\\C7H7N3 benzyl azide in water Cs\\0,1\C,-0.0000028169,0.000429884, -0.0000547861\C,-0.0000015745,0.0002401874,1.5083686871\C,1.2071121944 ,0.0000765552,2.2186188655\C,1.2090375786,-0.0145904574,3.6146311389\C ,0.0001970442,-0.0300729144,4.3152263158\C,-1.2087425794,-0.0304324217 ,3.6146311379\C,-1.2070095558,-0.0157414382,2.2186188645\H,-2.149059,- 0.013119778,1.6754429214\H,-2.1518308257,-0.0383867415,4.1541754267\H, 0.0002487131,-0.0379586273,5.4017725216\H,2.1521490833,-0.0101858748,4 .1541754285\H,2.1490463995,0.0150425974,1.6754429231\N,0.009276859,-1. 4158222469,-0.4923555124\N,0.0101302895,-1.5460716293,-1.7175911884\N, 0.0117531641,-1.7937525896,-2.8342736239\H,-0.8911058698,0.5077315285, -0.3872919971\H,0.8843760495,0.5193649771,-0.3872919964\\Version=ES64L -G16RevC.01\State=1-A'\HF=-435.1495606\RMSD=3.623e-09\RMSF=3.256e-05\D ipole=-0.0060873,0.9290417,0.7928481\Quadrupole=5.0889046,-2.5236176,- 2.5652871,0.0498815,0.0268997,-4.1053921\PG=CS [SG(C3H1N3),X(C4H6)]\\@ The archive entry for this job was punched. THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 6 minutes 12.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.4 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 10:55:54 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557195/Gau-19232.chk" ------------------------------- C7H7N3 benzyl azide in water Cs ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000028169,0.000429884,-0.0000547861 C,0,-0.0000015745,0.0002401874,1.5083686871 C,0,1.2071121944,0.0000765552,2.2186188655 C,0,1.2090375786,-0.0145904574,3.6146311389 C,0,0.0001970442,-0.0300729144,4.3152263158 C,0,-1.2087425794,-0.0304324217,3.6146311379 C,0,-1.2070095558,-0.0157414382,2.2186188645 H,0,-2.149059,-0.013119778,1.6754429214 H,0,-2.1518308257,-0.0383867415,4.1541754267 H,0,0.0002487131,-0.0379586273,5.4017725216 H,0,2.1521490833,-0.0101858748,4.1541754285 H,0,2.1490463995,0.0150425974,1.6754429231 N,0,0.009276859,-1.4158222469,-0.4923555124 N,0,0.0101302895,-1.5460716293,-1.7175911884 N,0,0.0117531641,-1.7937525896,-2.8342736239 H,0,-0.8911058698,0.5077315285,-0.3872919971 H,0,0.8843760495,0.5193649771,-0.3872919964 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5084 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.4994 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0961 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4006 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4006 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3961 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0874 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3973 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0865 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3973 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3961 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0865 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0874 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.2321 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1438 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.1603 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.6926 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.6926 calculate D2E/DX2 analytically ! ! A4 A(13,1,16) 109.0384 calculate D2E/DX2 analytically ! ! A5 A(13,1,17) 109.0384 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.1816 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4721 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4721 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.0516 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5492 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.5545 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.8959 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0197 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.8475 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1324 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8105 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.0945 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.0945 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0197 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1324 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.8475 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.5492 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.5545 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.8959 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 115.2357 calculate D2E/DX2 analytically ! ! A26 L(13,14,15,16,-1) 185.7832 calculate D2E/DX2 analytically ! ! A27 L(13,14,15,16,-2) 183.6499 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 89.6211 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -89.6211 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -150.3532 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) 30.4047 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -30.4047 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) 150.3532 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 180.0 calculate D2E/DX2 analytically ! ! D8 D(16,1,13,14) 58.9608 calculate D2E/DX2 analytically ! ! D9 D(17,1,13,14) -58.9608 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.3094 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,12) 0.9059 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -0.0566 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,12) -179.8413 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,6) 179.3094 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,8) -0.9059 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,6) 0.0566 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,8) 179.8413 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,5) 0.0379 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -179.7343 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,5) 179.8219 calculate D2E/DX2 analytically ! ! D21 D(12,3,4,11) 0.0497 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) -0.0184 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,10) -179.7843 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 179.7532 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,10) -0.0127 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 0.0184 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,9) -179.7532 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,7) 179.7843 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,9) 0.0127 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,2) -0.0379 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -179.8219 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,2) 179.7343 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,8) -0.0497 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 -0.000003 0.000430 -0.000055 2 6 0 -0.000002 0.000240 1.508369 3 6 0 1.207112 0.000077 2.218619 4 6 0 1.209038 -0.014590 3.614631 5 6 0 0.000197 -0.030073 4.315226 6 6 0 -1.208743 -0.030432 3.614631 7 6 0 -1.207010 -0.015741 2.218619 8 1 0 -2.149059 -0.013120 1.675443 9 1 0 -2.151831 -0.038387 4.154175 10 1 0 0.000249 -0.037959 5.401773 11 1 0 2.152149 -0.010186 4.154175 12 1 0 2.149046 0.015043 1.675443 13 7 0 0.009277 -1.415822 -0.492356 14 7 0 0.010130 -1.546072 -1.717591 15 7 0 0.011753 -1.793753 -2.834274 16 1 0 -0.891106 0.507732 -0.387292 17 1 0 0.884376 0.519365 -0.387292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508423 0.000000 3 C 2.525795 1.400564 0.000000 4 C 3.811556 2.428649 1.396091 0.000000 5 C 4.315389 2.807021 2.419363 1.397272 0.000000 6 C 3.811556 2.428649 2.790365 2.417832 1.397272 7 C 2.525795 1.400564 2.414174 2.790365 2.419363 8 H 2.725054 2.155583 3.399868 3.877791 3.404122 9 H 4.678622 3.410594 3.876900 3.403985 2.158062 10 H 5.401964 3.893591 3.404473 2.157682 1.086575 11 H 4.678622 3.410594 2.153968 1.086548 2.158062 12 H 2.725054 2.155583 1.087430 2.155214 3.404122 13 N 1.499405 2.451166 3.284655 4.502246 5.003322 14 N 2.311212 3.577429 4.395121 5.675862 6.220389 15 N 3.354404 4.698626 5.493490 6.796122 7.363834 16 H 1.096071 2.155260 3.383933 4.549595 4.816361 17 H 1.096071 2.155260 2.676675 4.050420 4.816361 6 7 8 9 10 6 C 0.000000 7 C 1.396091 0.000000 8 H 2.155214 1.087430 0.000000 9 H 1.086548 2.153968 2.478863 0.000000 10 H 2.157682 3.404473 4.301822 2.487558 0.000000 11 H 3.403985 3.876900 4.964324 4.304072 2.487558 12 H 3.877791 3.399868 4.298198 4.964324 4.301822 13 N 4.502246 3.284655 3.365314 5.306408 6.053043 14 N 5.675862 4.395121 4.304035 6.436213 7.277351 15 N 6.796122 5.493490 5.308230 7.523352 8.421128 16 H 4.050420 2.676675 2.471560 4.744744 5.882649 17 H 4.549595 3.383933 3.706770 5.491317 5.882649 11 12 13 14 15 11 H 0.000000 12 H 2.478863 0.000000 13 N 5.306408 3.365314 0.000000 14 N 6.436213 4.304035 1.232140 0.000000 15 N 7.523352 5.308230 2.372218 1.143822 0.000000 16 H 5.491317 3.706770 2.126449 2.607687 3.478463 17 H 4.744744 2.471560 2.126449 2.607687 3.478463 16 17 16 H 0.000000 17 H 1.775520 0.000000 Stoichiometry C7H7N3 Framework group CS[SG(C3HN3),X(C4H6)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457331 1.232319 0.000000 2 6 0 -0.473001 -0.276023 0.000000 3 6 0 -0.472397 -0.986319 1.207087 4 6 0 -0.472397 -2.382408 1.208916 5 6 0 -0.472202 -3.083044 -0.000000 6 6 0 -0.472397 -2.382408 -1.208916 7 6 0 -0.472397 -0.986319 -1.207087 8 1 0 -0.475479 -0.443080 -2.149099 9 1 0 -0.476295 -2.921941 -2.152036 10 1 0 -0.475741 -4.169613 -0.000000 11 1 0 -0.476295 -2.921941 2.152036 12 1 0 -0.475479 -0.443080 2.149099 13 7 0 0.964050 1.709701 -0.000000 14 7 0 1.107178 2.933499 0.000000 15 7 0 1.366592 4.047516 0.000000 16 1 0 -0.966360 1.624930 -0.887760 17 1 0 -0.966360 1.624930 0.887760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5103655 0.6306063 0.5809453 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.5971228537 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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= 17. 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 -0.457331 1.232319 0.000000 2 C 2 1.9255 1.100 -0.473001 -0.276023 0.000000 3 C 3 1.9255 1.100 -0.472397 -0.986319 1.207087 4 C 4 1.9255 1.100 -0.472397 -2.382408 1.208916 5 C 5 1.9255 1.100 -0.472202 -3.083044 -0.000000 6 C 6 1.9255 1.100 -0.472397 -2.382408 -1.208916 7 C 7 1.9255 1.100 -0.472397 -0.986319 -1.207087 8 H 8 1.4430 1.100 -0.475479 -0.443080 -2.149099 9 H 9 1.4430 1.100 -0.476295 -2.921941 -2.152036 10 H 10 1.4430 1.100 -0.475741 -4.169613 -0.000000 11 H 11 1.4430 1.100 -0.476295 -2.921941 2.152036 12 H 12 1.4430 1.100 -0.475479 -0.443080 2.149099 13 N 13 1.8300 1.100 0.964050 1.709701 -0.000000 14 N 14 1.8300 1.100 1.107178 2.933499 0.000000 15 N 15 1.8300 1.100 1.366592 4.047516 0.000000 16 H 16 1.4430 1.100 -0.966360 1.624930 -0.887760 17 H 17 1.4430 1.100 -0.966360 1.624930 0.887760 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 4.73D-04 NBF= 104 60 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 104 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/557195/Gau-19232.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=137615665. 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= 7272747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 315. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1353 70. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 315. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1265 427. Error on total polarization charges = 0.00740 SCF Done: E(RB3LYP) = -435.149560582 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 164 NOA= 35 NOB= 35 NVA= 129 NVB= 129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=137622845. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.16D-14 2.56D-09 XBig12= 1.68D+02 5.85D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.16D-14 2.56D-09 XBig12= 5.95D+01 1.91D+00. 39 vectors produced by pass 2 Test12= 1.16D-14 2.56D-09 XBig12= 6.66D-01 1.73D-01. 39 vectors produced by pass 3 Test12= 1.16D-14 2.56D-09 XBig12= 4.18D-03 1.07D-02. 39 vectors produced by pass 4 Test12= 1.16D-14 2.56D-09 XBig12= 1.09D-05 3.78D-04. 37 vectors produced by pass 5 Test12= 1.16D-14 2.56D-09 XBig12= 1.25D-08 1.71D-05. 9 vectors produced by pass 6 Test12= 1.16D-14 2.56D-09 XBig12= 1.15D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 1.16D-14 2.56D-09 XBig12= 1.06D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 244 with 39 vectors. Isotropic polarizability for W= 0.000000 114.96 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.51512 -14.40792 -14.38423 -10.24034 -10.20322 Alpha occ. eigenvalues -- -10.19476 -10.19475 -10.19434 -10.19376 -10.19354 Alpha occ. eigenvalues -- -1.14038 -0.98113 -0.86086 -0.78655 -0.74801 Alpha occ. eigenvalues -- -0.70834 -0.60939 -0.59563 -0.54446 -0.52366 Alpha occ. eigenvalues -- -0.51560 -0.50062 -0.46535 -0.46119 -0.45211 Alpha occ. eigenvalues -- -0.42358 -0.41291 -0.40686 -0.36730 -0.34862 Alpha occ. eigenvalues -- -0.34438 -0.30728 -0.25974 -0.25400 -0.25250 Alpha virt. eigenvalues -- -0.03392 -0.00858 -0.00818 0.01388 0.09274 Alpha virt. eigenvalues -- 0.11854 0.13606 0.14510 0.16786 0.17624 Alpha virt. eigenvalues -- 0.18802 0.19125 0.19567 0.23549 0.25601 Alpha virt. eigenvalues -- 0.30385 0.31740 0.33386 0.33946 0.44995 Alpha virt. eigenvalues -- 0.45787 0.49403 0.51258 0.52256 0.54598 Alpha virt. eigenvalues -- 0.54808 0.55216 0.57444 0.58972 0.59166 Alpha virt. eigenvalues -- 0.60114 0.60784 0.61545 0.62437 0.62920 Alpha virt. eigenvalues -- 0.65519 0.65538 0.66053 0.71332 0.73209 Alpha virt. eigenvalues -- 0.73668 0.75478 0.81302 0.81444 0.82696 Alpha virt. eigenvalues -- 0.83993 0.84037 0.86617 0.87627 0.90565 Alpha virt. eigenvalues -- 0.90613 0.91217 0.93760 0.94951 0.95080 Alpha virt. eigenvalues -- 1.00370 1.01436 1.05743 1.10962 1.11697 Alpha virt. eigenvalues -- 1.15747 1.17331 1.25083 1.25380 1.31498 Alpha virt. eigenvalues -- 1.38854 1.39540 1.40897 1.42825 1.43121 Alpha virt. eigenvalues -- 1.46625 1.46635 1.47792 1.48865 1.49499 Alpha virt. eigenvalues -- 1.50794 1.57587 1.63918 1.72968 1.79403 Alpha virt. eigenvalues -- 1.79726 1.82410 1.84247 1.89379 1.89959 Alpha virt. eigenvalues -- 1.91970 1.96893 1.97252 2.02537 2.04323 Alpha virt. eigenvalues -- 2.06069 2.06455 2.07423 2.13574 2.13830 Alpha virt. eigenvalues -- 2.15519 2.20519 2.24442 2.27504 2.30267 Alpha virt. eigenvalues -- 2.31486 2.36656 2.39309 2.45064 2.55939 Alpha virt. eigenvalues -- 2.56832 2.60288 2.65298 2.70612 2.72103 Alpha virt. eigenvalues -- 2.73191 2.75978 2.75985 2.86062 2.90018 Alpha virt. eigenvalues -- 3.04921 3.05702 3.10448 3.40363 3.52178 Alpha virt. eigenvalues -- 3.72123 4.08624 4.10988 4.13457 4.16573 Alpha virt. eigenvalues -- 4.32289 4.32375 4.41928 4.70103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092473 0.360058 -0.054779 0.006385 0.000329 0.006385 2 C 0.360058 4.684220 0.541064 -0.022922 -0.033754 -0.022922 3 C -0.054779 0.541064 4.966174 0.523263 -0.037478 -0.045818 4 C 0.006385 -0.022922 0.523263 4.886281 0.545117 -0.028264 5 C 0.000329 -0.033754 -0.037478 0.545117 4.869907 0.545117 6 C 0.006385 -0.022922 -0.045818 -0.028264 0.545117 4.886281 7 C -0.054779 0.541064 -0.043447 -0.045818 -0.037478 0.523263 8 H -0.008819 -0.044042 0.005659 0.000293 0.004640 -0.042851 9 H -0.000177 0.003673 0.000782 0.004375 -0.041558 0.360765 10 H 0.000006 0.000625 0.004586 -0.041752 0.362652 -0.041752 11 H -0.000177 0.003673 -0.038461 0.360765 -0.041558 0.004375 12 H -0.008819 -0.044042 0.359748 -0.042851 0.004640 0.000293 13 N 0.206935 -0.057539 0.001472 -0.000079 0.000018 -0.000079 14 N -0.038932 0.002713 0.000082 0.000003 -0.000000 0.000003 15 N -0.000376 -0.000189 -0.000003 -0.000000 -0.000000 -0.000000 16 H 0.355284 -0.026209 0.004887 -0.000178 0.000008 0.000042 17 H 0.355284 -0.026209 -0.006901 0.000042 0.000008 -0.000178 7 8 9 10 11 12 1 C -0.054779 -0.008819 -0.000177 0.000006 -0.000177 -0.008819 2 C 0.541064 -0.044042 0.003673 0.000625 0.003673 -0.044042 3 C -0.043447 0.005659 0.000782 0.004586 -0.038461 0.359748 4 C -0.045818 0.000293 0.004375 -0.041752 0.360765 -0.042851 5 C -0.037478 0.004640 -0.041558 0.362652 -0.041558 0.004640 6 C 0.523263 -0.042851 0.360765 -0.041752 0.004375 0.000293 7 C 4.966174 0.359748 -0.038461 0.004586 0.000782 0.005659 8 H 0.359748 0.575965 -0.005152 -0.000164 0.000016 -0.000161 9 H -0.038461 -0.005152 0.570310 -0.005173 -0.000172 0.000016 10 H 0.004586 -0.000164 -0.005173 0.571431 -0.005173 -0.000164 11 H 0.000782 0.000016 -0.000172 -0.005173 0.570310 -0.005152 12 H 0.005659 -0.000161 0.000016 -0.000164 -0.005152 0.575965 13 N 0.001472 0.000596 -0.000000 0.000000 -0.000000 0.000596 14 N 0.000082 -0.000055 -0.000000 0.000000 -0.000000 -0.000055 15 N -0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H -0.006901 0.004747 -0.000005 -0.000000 0.000003 0.000090 17 H 0.004887 0.000090 0.000003 -0.000000 -0.000005 0.004747 13 14 15 16 17 1 C 0.206935 -0.038932 -0.000376 0.355284 0.355284 2 C -0.057539 0.002713 -0.000189 -0.026209 -0.026209 3 C 0.001472 0.000082 -0.000003 0.004887 -0.006901 4 C -0.000079 0.000003 -0.000000 -0.000178 0.000042 5 C 0.000018 -0.000000 -0.000000 0.000008 0.000008 6 C -0.000079 0.000003 -0.000000 0.000042 -0.000178 7 C 0.001472 0.000082 -0.000003 -0.006901 0.004887 8 H 0.000596 -0.000055 -0.000000 0.004747 0.000090 9 H -0.000000 -0.000000 0.000000 -0.000005 0.000003 10 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 0.000003 -0.000005 12 H 0.000596 -0.000055 -0.000000 0.000090 0.004747 13 N 7.151439 0.299547 -0.116147 -0.040841 -0.040841 14 N 0.299547 5.689513 0.610751 -0.005553 -0.005553 15 N -0.116147 0.610751 6.800725 0.001834 0.001834 16 H -0.040841 -0.005553 0.001834 0.563396 -0.037514 17 H -0.040841 -0.005553 0.001834 -0.037514 0.563396 Mulliken charges: 1 1 C -0.216281 2 C 0.140739 3 C -0.180828 4 C -0.144658 5 C -0.140608 6 C -0.144658 7 C -0.180828 8 H 0.149489 9 H 0.150776 10 H 0.150294 11 H 0.150776 12 H 0.149489 13 N -0.406548 14 N 0.447454 15 N -0.298425 16 H 0.186909 17 H 0.186909 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.157538 2 C 0.140739 3 C -0.031339 4 C 0.006117 5 C 0.009686 6 C 0.006117 7 C -0.031339 13 N -0.406548 14 N 0.447454 15 N -0.298425 APT charges: 1 1 C 0.796717 2 C -0.004884 3 C -0.034209 4 C -0.026469 5 C -0.014801 6 C -0.026469 7 C -0.034209 8 H 0.026801 9 H 0.018406 10 H 0.019872 11 H 0.018406 12 H 0.026801 13 N -1.048691 14 N 1.156746 15 N -0.713690 16 H -0.080163 17 H -0.080163 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.636392 2 C -0.004884 3 C -0.007409 4 C -0.008063 5 C 0.005071 6 C -0.008063 7 C -0.007409 13 N -1.048691 14 N 1.156746 15 N -0.713690 Electronic spatial extent (au): = 1835.0224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3825 Y= -1.9903 Z= 0.0000 Tot= 3.1044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8135 YY= -61.6369 ZZ= -51.4574 XY= -5.5214 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5109 YY= -3.3343 ZZ= 6.8452 XY= -5.5214 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0936 YYY= -71.8397 ZZZ= 0.0000 XYY= -23.5858 XXY= 4.6449 XXZ= 0.0000 XZZ= -1.8109 YZZ= -2.6045 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -254.8962 YYYY= -2068.8182 ZZZZ= -286.6197 XXXY= -252.9481 XXXZ= -0.0000 YYYX= -329.3427 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -394.8268 XXZZ= -97.7354 YYZZ= -340.3946 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -77.0098 N-N= 4.505971228537D+02 E-N=-1.910918353263D+03 KE= 4.309478521622D+02 Symmetry A' KE= 3.419082083173D+02 Symmetry A" KE= 8.903964384489D+01 Exact polarizability: 53.723 17.953 178.179 -0.000 -0.000 112.968 Approx polarizability: 65.031 21.072 233.804 -0.000 -0.000 141.279 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.2237 -5.1965 -2.8013 0.0006 0.0007 0.0007 Low frequencies --- 17.3955 43.3346 89.2311 Diagonal vibrational polarizability: 10.3654835 20.1682362 131.1670179 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 -- 16.9250 43.2688 89.2292 Red. masses -- 4.5521 6.2675 6.1420 Frc consts -- 0.0008 0.0069 0.0288 IR Inten -- 0.9206 2.9317 0.6384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.25 0.00 -0.00 -0.09 -0.22 0.05 -0.00 2 6 -0.00 0.00 -0.13 0.00 -0.00 -0.07 -0.23 0.05 -0.00 3 6 0.12 0.10 -0.07 0.08 0.02 -0.05 -0.13 0.06 0.00 4 6 0.12 0.10 0.05 0.09 0.03 -0.03 0.13 0.06 0.00 5 6 0.00 0.00 0.11 -0.00 -0.00 -0.01 0.28 0.06 -0.00 6 6 -0.12 -0.10 0.05 -0.09 -0.03 -0.03 0.13 0.06 -0.00 7 6 -0.12 -0.10 -0.07 -0.08 -0.02 -0.05 -0.13 0.06 -0.00 8 1 -0.21 -0.18 -0.12 -0.15 -0.04 -0.07 -0.20 0.06 0.00 9 1 -0.21 -0.18 0.10 -0.16 -0.05 -0.01 0.24 0.06 -0.00 10 1 0.00 -0.00 0.20 -0.00 -0.00 0.01 0.51 0.06 -0.00 11 1 0.21 0.18 0.10 0.16 0.05 -0.01 0.24 0.06 0.00 12 1 0.21 0.18 -0.12 0.15 0.04 -0.07 -0.20 0.06 -0.00 13 7 -0.00 0.00 -0.08 0.00 0.00 0.53 -0.18 -0.09 0.00 14 7 -0.00 0.00 0.10 -0.00 0.00 0.08 0.03 -0.11 0.00 15 7 0.00 -0.00 0.29 -0.00 0.00 -0.27 0.28 -0.17 -0.00 16 1 0.13 -0.07 -0.36 0.37 -0.02 -0.31 -0.20 0.08 -0.00 17 1 -0.13 0.07 -0.36 -0.37 0.02 -0.31 -0.20 0.08 0.00 4 5 6 A' A' A" Frequencies -- 202.7267 290.8714 333.3912 Red. masses -- 8.2019 5.3120 2.2768 Frc consts -- 0.1986 0.2648 0.1491 IR Inten -- 5.6816 4.0999 1.8398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.03 0.00 -0.13 -0.01 -0.00 -0.00 -0.00 0.19 2 6 0.12 -0.07 0.00 0.07 0.04 0.00 0.00 0.00 -0.15 3 6 0.13 -0.10 -0.01 0.24 0.10 0.02 -0.01 0.06 -0.12 4 6 -0.01 -0.11 -0.01 0.06 0.11 0.01 0.00 0.08 0.01 5 6 -0.14 -0.12 -0.00 -0.21 0.13 -0.00 -0.00 0.00 0.06 6 6 -0.01 -0.11 0.01 0.06 0.11 -0.01 -0.00 -0.08 0.01 7 6 0.13 -0.10 0.01 0.24 0.10 -0.02 0.01 -0.06 -0.12 8 1 0.16 -0.11 -0.00 0.36 0.13 0.00 0.01 -0.15 -0.17 9 1 -0.07 -0.10 0.00 0.05 0.09 -0.00 -0.01 -0.16 0.06 10 1 -0.32 -0.12 -0.00 -0.51 0.13 -0.00 -0.00 0.00 0.13 11 1 -0.07 -0.10 -0.00 0.05 0.09 0.00 0.01 0.16 0.06 12 1 0.16 -0.11 0.00 0.36 0.13 -0.00 -0.01 0.15 -0.17 13 7 -0.30 0.26 -0.00 -0.14 -0.16 -0.00 -0.00 -0.00 0.03 14 7 -0.11 0.23 -0.00 -0.08 -0.18 -0.00 -0.00 -0.00 0.03 15 7 0.43 0.11 0.00 -0.06 -0.19 0.00 0.00 -0.00 -0.01 16 1 -0.27 -0.16 0.00 -0.14 -0.03 -0.00 -0.23 0.30 0.46 17 1 -0.27 -0.16 -0.00 -0.14 -0.03 0.00 0.23 -0.30 0.46 7 8 9 A" A' A" Frequencies -- 416.6418 486.8983 578.1072 Red. masses -- 2.9596 4.0771 13.7281 Frc consts -- 0.3027 0.5695 2.7032 IR Inten -- 0.0061 2.9390 17.8799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.08 -0.16 -0.00 0.00 -0.00 -0.06 2 6 0.00 0.00 -0.01 0.29 -0.08 0.00 -0.00 -0.00 0.01 3 6 0.21 0.00 -0.00 -0.03 0.04 0.05 -0.01 0.01 0.02 4 6 -0.21 0.00 0.00 -0.13 0.07 0.05 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.19 0.15 0.00 -0.00 0.00 -0.01 6 6 0.21 -0.00 0.00 -0.13 0.07 -0.05 -0.00 -0.01 -0.01 7 6 -0.21 -0.00 -0.00 -0.03 0.04 -0.05 0.01 -0.01 0.02 8 1 -0.46 -0.00 -0.01 -0.26 0.13 -0.00 0.01 0.01 0.03 9 1 0.45 -0.01 0.00 -0.38 0.01 -0.01 -0.01 0.01 -0.02 10 1 0.00 0.00 0.00 0.32 0.15 -0.00 -0.00 0.00 -0.00 11 1 -0.45 0.01 0.00 -0.38 0.01 0.01 0.01 -0.01 -0.02 12 1 0.46 0.00 -0.01 -0.26 0.13 0.00 -0.01 -0.01 0.03 13 7 -0.00 -0.00 0.00 -0.06 -0.02 -0.00 0.00 0.00 -0.35 14 7 0.00 -0.00 0.01 -0.15 -0.01 0.00 -0.00 0.00 0.82 15 7 -0.00 -0.00 -0.00 0.05 -0.07 0.00 0.00 0.00 -0.43 16 1 -0.01 -0.00 0.01 0.00 -0.26 0.00 -0.08 -0.03 -0.05 17 1 0.01 0.00 0.01 0.00 -0.26 -0.00 0.08 0.03 -0.05 10 11 12 A' A" A' Frequencies -- 588.6354 634.6061 653.5608 Red. masses -- 4.7480 6.3385 8.0746 Frc consts -- 0.9693 1.5040 2.0321 IR Inten -- 11.4350 0.1007 46.2968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.23 -0.00 0.00 -0.00 0.04 -0.26 -0.15 0.00 2 6 0.19 0.17 0.00 -0.00 0.00 0.14 0.02 -0.20 0.00 3 6 0.08 -0.00 -0.10 -0.00 0.24 0.20 0.01 -0.03 0.14 4 6 -0.12 -0.03 -0.10 -0.00 0.26 -0.24 -0.01 -0.01 0.14 5 6 0.16 -0.19 -0.00 -0.00 -0.00 -0.14 0.02 0.20 -0.00 6 6 -0.12 -0.03 0.10 0.00 -0.26 -0.24 -0.01 -0.01 -0.14 7 6 0.08 -0.00 0.10 0.00 -0.24 0.20 0.01 -0.03 -0.14 8 1 -0.15 -0.14 0.03 -0.00 -0.10 0.28 -0.09 0.12 -0.05 9 1 -0.44 0.10 0.03 0.00 -0.12 -0.32 -0.11 -0.18 -0.04 10 1 0.16 -0.19 0.00 -0.00 -0.00 0.29 -0.06 0.20 0.00 11 1 -0.44 0.10 -0.03 -0.00 0.12 -0.32 -0.11 -0.18 0.04 12 1 -0.15 -0.14 -0.03 0.00 0.10 0.28 -0.09 0.12 0.05 13 7 -0.10 -0.02 -0.00 0.00 -0.00 0.01 -0.11 0.08 -0.00 14 7 0.16 -0.08 0.00 -0.00 0.00 -0.01 0.51 -0.02 0.00 15 7 -0.09 -0.03 -0.00 0.00 -0.00 0.01 -0.15 0.17 -0.00 16 1 -0.14 0.20 -0.01 -0.05 0.02 0.09 -0.27 -0.20 -0.01 17 1 -0.14 0.20 0.01 0.05 -0.02 0.09 -0.27 -0.20 0.01 13 14 15 A' A' A' Frequencies -- 713.9207 770.0423 845.8445 Red. masses -- 1.8929 1.8918 4.2796 Frc consts -- 0.5684 0.6609 1.8040 IR Inten -- 33.5423 51.7555 35.3393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.03 -0.02 -0.00 0.03 0.33 -0.00 2 6 -0.12 -0.02 0.00 0.17 0.01 0.00 0.11 0.03 0.00 3 6 0.08 -0.01 0.01 -0.09 0.01 -0.03 -0.01 -0.06 0.14 4 6 -0.15 -0.00 0.02 0.00 0.02 -0.04 0.00 -0.12 0.19 5 6 0.08 0.02 -0.00 -0.11 -0.03 -0.00 -0.05 0.11 0.00 6 6 -0.15 -0.00 -0.02 0.00 0.02 0.04 0.00 -0.12 -0.19 7 6 0.08 -0.01 -0.01 -0.09 0.01 0.03 -0.01 -0.06 -0.14 8 1 0.52 0.01 -0.01 0.14 -0.00 0.02 -0.09 -0.02 -0.13 9 1 0.18 -0.02 -0.01 0.55 0.06 0.01 0.15 -0.34 -0.07 10 1 0.56 0.02 0.00 0.50 -0.03 -0.00 0.21 0.11 0.00 11 1 0.18 -0.02 0.01 0.55 0.06 -0.01 0.15 -0.34 0.07 12 1 0.52 0.01 0.01 0.14 -0.00 -0.02 -0.09 -0.02 0.13 13 7 0.01 0.00 -0.00 -0.08 0.02 0.00 -0.02 -0.01 0.00 14 7 -0.01 0.01 0.00 0.05 -0.03 0.00 -0.07 -0.02 -0.00 15 7 0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.06 -0.00 16 1 0.01 0.02 0.00 -0.04 -0.09 0.00 0.05 0.39 0.00 17 1 0.01 0.02 -0.00 -0.04 -0.09 -0.00 0.05 0.39 -0.00 16 17 18 A" A' A' Frequencies -- 864.0461 911.7974 954.5362 Red. masses -- 1.2477 2.5659 2.2164 Frc consts -- 0.5488 1.2569 1.1898 IR Inten -- 0.0249 20.2714 3.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.23 0.03 -0.00 0.18 -0.01 -0.00 2 6 -0.00 -0.00 -0.00 -0.03 0.00 0.00 -0.13 -0.01 -0.00 3 6 0.08 -0.00 0.00 -0.07 -0.00 0.00 0.10 0.00 -0.01 4 6 0.07 -0.00 0.00 0.02 -0.01 0.01 0.00 0.01 -0.01 5 6 -0.00 -0.00 -0.00 0.10 0.00 0.00 -0.09 0.00 -0.00 6 6 -0.07 0.00 0.00 0.02 -0.01 -0.01 0.00 0.01 0.01 7 6 -0.08 0.00 0.00 -0.07 -0.00 -0.00 0.10 0.00 0.01 8 1 0.51 0.00 0.00 0.48 0.01 0.00 -0.53 -0.00 0.01 9 1 0.48 0.00 -0.00 -0.15 -0.01 -0.00 -0.03 0.01 0.01 10 1 0.00 -0.00 -0.00 -0.57 0.01 -0.00 0.54 -0.00 -0.00 11 1 -0.48 -0.00 -0.00 -0.15 -0.01 0.00 -0.03 0.01 -0.01 12 1 -0.51 -0.00 0.00 0.48 0.01 -0.00 -0.53 -0.00 -0.01 13 7 -0.00 0.00 0.00 -0.21 0.07 0.00 -0.14 0.05 0.00 14 7 0.00 0.00 0.00 0.06 -0.05 0.00 0.04 -0.03 0.00 15 7 0.00 0.00 -0.00 -0.04 -0.04 -0.00 -0.02 -0.02 0.00 16 1 -0.01 0.01 0.01 0.12 -0.02 0.03 0.13 -0.01 0.02 17 1 0.01 -0.01 0.01 0.12 -0.02 -0.03 0.13 -0.01 -0.02 19 20 21 A" A" A' Frequencies -- 961.2200 976.3530 1006.3742 Red. masses -- 1.6164 1.3557 1.2630 Frc consts -- 0.8799 0.7614 0.7536 IR Inten -- 2.8766 0.0175 0.0496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.20 -0.00 0.00 -0.01 -0.01 0.00 0.00 2 6 -0.00 -0.00 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.01 -0.06 -0.09 0.00 0.00 -0.04 0.00 0.00 4 6 0.01 0.03 -0.02 0.09 -0.00 0.00 0.08 -0.00 0.00 5 6 -0.00 0.00 0.03 0.00 -0.00 -0.00 -0.09 -0.00 0.00 6 6 -0.01 -0.03 -0.02 -0.09 0.00 0.00 0.08 -0.00 -0.00 7 6 0.00 0.01 -0.06 0.09 -0.00 0.00 -0.04 0.00 -0.00 8 1 -0.02 0.00 -0.07 -0.48 -0.00 0.00 0.27 0.00 -0.00 9 1 0.04 -0.11 0.02 0.51 0.01 -0.00 -0.50 -0.00 0.00 10 1 0.00 0.00 0.13 -0.00 -0.00 -0.01 0.57 -0.00 0.00 11 1 -0.04 0.11 0.02 -0.51 -0.01 -0.00 -0.50 -0.00 -0.00 12 1 0.02 -0.00 -0.07 0.48 0.00 0.00 0.27 0.00 0.00 13 7 -0.00 0.00 -0.05 0.00 -0.00 0.00 0.01 -0.00 -0.00 14 7 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 1 0.40 -0.47 -0.24 -0.02 0.03 0.01 -0.01 -0.00 -0.00 17 1 -0.40 0.47 -0.24 0.02 -0.03 0.01 -0.01 -0.00 0.00 22 23 24 A' A' A" Frequencies -- 1017.5418 1056.2161 1114.3703 Red. masses -- 6.3046 2.2227 1.5401 Frc consts -- 3.8461 1.4610 1.1268 IR Inten -- 1.3967 3.4561 5.4584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.05 2 6 0.00 0.04 0.00 -0.01 0.03 0.00 -0.00 0.00 0.05 3 6 -0.00 -0.19 -0.35 0.00 0.05 -0.07 -0.00 -0.10 -0.04 4 6 0.00 -0.03 0.06 -0.00 -0.02 0.19 0.00 0.06 -0.05 5 6 -0.00 0.38 0.00 -0.00 -0.15 0.00 -0.00 -0.00 0.08 6 6 0.00 -0.03 -0.06 -0.00 -0.02 -0.19 -0.00 -0.06 -0.05 7 6 -0.00 -0.19 0.35 0.00 0.05 0.07 0.00 0.10 -0.04 8 1 0.00 -0.16 0.39 -0.01 0.34 0.23 -0.01 0.46 0.16 9 1 -0.01 0.01 -0.06 -0.00 0.32 -0.40 0.00 -0.27 0.06 10 1 0.01 0.40 0.00 0.00 -0.16 -0.00 -0.00 -0.00 0.54 11 1 -0.01 0.01 0.06 -0.00 0.32 0.40 -0.00 0.27 0.06 12 1 0.00 -0.16 -0.39 -0.01 0.34 -0.23 0.01 -0.46 0.16 13 7 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 14 7 -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 1 -0.02 -0.01 -0.01 -0.01 -0.05 0.00 -0.14 0.03 0.04 17 1 -0.02 -0.01 0.01 -0.01 -0.05 -0.00 0.14 -0.03 0.04 25 26 27 A" A' A" Frequencies -- 1188.1885 1209.3873 1233.9283 Red. masses -- 1.0969 1.1421 1.1330 Frc consts -- 0.9124 0.9842 1.0164 IR Inten -- 0.0061 0.4634 2.3517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.03 2 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.07 3 6 0.00 0.00 -0.01 -0.00 -0.05 0.03 0.00 -0.02 0.03 4 6 -0.00 -0.04 -0.02 0.00 0.05 0.02 -0.00 0.02 0.01 5 6 0.00 -0.00 0.06 0.00 0.01 0.00 -0.00 -0.00 -0.01 6 6 0.00 0.04 -0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 7 6 -0.00 -0.00 -0.01 -0.00 -0.05 -0.03 -0.00 0.02 0.03 8 1 0.00 -0.14 -0.09 0.01 -0.43 -0.25 -0.00 0.14 0.10 9 1 -0.00 0.42 -0.24 -0.00 0.43 -0.24 0.00 0.05 -0.03 10 1 -0.00 -0.00 0.68 -0.00 0.01 0.00 0.00 -0.00 0.07 11 1 0.00 -0.42 -0.24 -0.00 0.43 0.24 -0.00 -0.05 -0.03 12 1 -0.00 0.14 -0.09 0.01 -0.43 0.25 0.00 -0.14 0.10 13 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 14 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 15 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.50 0.46 -0.04 17 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.50 -0.46 -0.04 28 29 30 A' A' A" Frequencies -- 1241.3246 1320.8575 1359.0846 Red. masses -- 2.6935 9.6015 5.3084 Frc consts -- 2.4453 9.8697 5.7770 IR Inten -- 3.3521 358.0784 0.8389 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 0.00 -0.17 -0.13 0.00 0.00 0.00 -0.03 2 6 -0.02 0.33 0.00 0.00 0.03 0.00 -0.00 -0.00 0.26 3 6 0.00 0.05 0.00 -0.00 0.01 -0.01 0.00 0.22 -0.12 4 6 0.00 -0.07 0.07 -0.00 -0.01 0.01 -0.00 -0.22 -0.13 5 6 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.26 6 6 0.00 -0.07 -0.07 -0.00 -0.01 -0.01 0.00 0.22 -0.13 7 6 0.00 0.05 -0.00 -0.00 0.01 0.01 -0.00 -0.22 -0.12 8 1 -0.00 -0.35 -0.25 0.01 0.00 0.00 -0.00 0.19 0.12 9 1 0.00 -0.29 0.04 -0.00 -0.05 0.02 0.00 -0.20 0.11 10 1 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.27 11 1 0.00 -0.29 -0.04 -0.00 -0.05 -0.02 -0.00 0.20 0.11 12 1 -0.00 -0.35 0.25 0.01 0.00 -0.00 0.00 -0.19 0.12 13 7 0.00 -0.01 0.00 0.18 0.63 -0.00 -0.00 -0.00 -0.01 14 7 0.01 0.00 -0.00 -0.01 -0.17 0.00 0.00 0.00 -0.00 15 7 -0.00 0.01 -0.00 -0.07 -0.40 -0.00 0.00 0.00 0.00 16 1 -0.12 -0.37 -0.02 0.30 0.26 -0.07 0.19 0.36 0.02 17 1 -0.12 -0.37 0.02 0.30 0.26 0.07 -0.19 -0.36 0.02 31 32 33 A" A' A" Frequencies -- 1370.5227 1387.8492 1500.8776 Red. masses -- 1.2733 1.3770 2.1947 Frc consts -- 1.4091 1.5626 2.9128 IR Inten -- 0.2729 126.0371 9.7980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 -0.06 -0.13 -0.00 0.00 -0.00 0.03 2 6 0.00 0.00 -0.10 0.03 0.04 0.00 0.00 0.00 -0.17 3 6 -0.00 0.06 -0.02 -0.00 0.01 -0.01 -0.00 0.09 0.05 4 6 0.00 0.02 0.03 -0.00 -0.01 0.01 0.00 -0.14 0.01 5 6 -0.00 -0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.14 6 6 -0.00 -0.02 0.03 -0.00 -0.01 -0.01 -0.00 0.14 0.01 7 6 0.00 -0.06 -0.02 -0.00 0.01 0.01 0.00 -0.09 0.05 8 1 0.00 0.44 0.27 0.02 -0.05 -0.03 0.00 0.14 0.21 9 1 -0.00 0.32 -0.17 0.00 -0.05 0.01 0.00 -0.28 0.27 10 1 0.00 -0.00 -0.30 0.00 -0.00 0.00 -0.00 0.00 0.63 11 1 0.00 -0.32 -0.17 0.00 -0.05 -0.01 -0.00 0.28 0.27 12 1 -0.00 -0.44 0.27 0.02 -0.05 0.03 -0.00 -0.14 0.21 13 7 -0.00 -0.00 0.01 -0.06 -0.05 0.00 0.00 -0.00 0.00 14 7 -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 0.01 0.06 0.00 0.00 0.00 -0.00 16 1 -0.09 -0.18 -0.01 0.49 0.48 -0.03 -0.05 -0.17 -0.02 17 1 0.09 0.18 -0.01 0.49 0.48 0.03 0.05 0.17 -0.02 34 35 36 A' A' A" Frequencies -- 1517.5700 1546.6555 1643.6163 Red. masses -- 1.1034 2.2515 5.5506 Frc consts -- 1.4972 3.1733 8.8347 IR Inten -- 4.9388 5.4390 0.6803 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.00 -0.00 -0.03 -0.00 0.00 -0.00 0.03 2 6 0.01 0.01 0.00 0.00 0.14 0.00 0.00 0.00 -0.31 3 6 -0.00 0.00 0.00 -0.00 -0.06 0.10 -0.00 -0.10 0.19 4 6 0.00 -0.01 -0.00 0.00 -0.12 -0.11 0.00 -0.07 -0.20 5 6 0.00 0.00 0.00 0.00 0.11 0.00 -0.00 -0.00 0.36 6 6 0.00 -0.01 0.00 0.00 -0.12 0.11 -0.00 0.07 -0.20 7 6 -0.00 0.00 -0.00 -0.00 -0.06 -0.10 0.00 0.10 0.19 8 1 -0.00 -0.01 -0.00 0.00 0.41 0.16 0.00 -0.30 -0.03 9 1 0.00 0.01 -0.01 0.00 0.44 -0.20 -0.00 -0.24 -0.05 10 1 -0.00 0.00 -0.00 0.00 0.13 -0.00 0.00 -0.00 -0.48 11 1 0.00 0.01 0.01 0.00 0.44 0.20 0.00 0.24 -0.05 12 1 -0.00 -0.01 0.00 0.00 0.41 -0.16 -0.00 0.30 -0.03 13 7 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 7 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 1 -0.41 0.37 0.44 0.03 -0.03 -0.02 -0.04 -0.16 -0.02 17 1 -0.41 0.37 -0.44 0.03 -0.03 0.02 0.04 0.16 -0.02 37 38 39 A' A' A' Frequencies -- 1663.1148 2236.8171 3051.4876 Red. masses -- 5.6169 13.3370 1.0570 Frc consts -- 9.1536 39.3160 5.7988 IR Inten -- 0.0084 962.7553 33.6224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.00 -0.01 -0.05 0.00 -0.05 0.04 0.00 2 6 -0.00 -0.23 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.30 -0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.27 -0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.13 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.27 0.07 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.30 0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 -0.00 -0.33 -0.27 0.00 -0.00 -0.00 -0.00 0.01 -0.01 9 1 -0.00 0.22 -0.22 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.22 0.22 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.33 0.27 0.00 -0.00 0.00 -0.00 0.01 0.01 13 7 0.01 0.00 -0.00 -0.06 -0.17 -0.00 -0.00 -0.00 0.00 14 7 -0.00 0.00 -0.00 0.18 0.75 0.00 0.00 0.00 -0.00 15 7 -0.00 -0.00 0.00 -0.13 -0.55 -0.00 -0.00 -0.00 0.00 16 1 -0.01 0.01 -0.01 0.12 0.10 -0.04 0.31 -0.25 0.58 17 1 -0.01 0.01 0.01 0.12 0.10 0.04 0.31 -0.25 -0.58 40 41 42 A" A' A" Frequencies -- 3098.1594 3183.6541 3185.5701 Red. masses -- 1.1089 1.0860 1.0880 Frc consts -- 6.2709 6.4855 6.5051 IR Inten -- 30.7122 8.1714 6.3507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 -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 0.02 0.04 0.00 -0.03 -0.05 4 6 -0.00 -0.00 -0.00 0.00 0.02 -0.03 -0.00 -0.01 0.02 5 6 0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.02 0.03 0.00 0.01 0.02 7 6 0.00 -0.00 0.00 -0.00 0.02 -0.04 -0.00 0.03 -0.05 8 1 -0.00 0.01 -0.01 0.00 -0.25 0.44 0.00 -0.32 0.55 9 1 -0.00 0.00 0.00 -0.00 -0.21 -0.37 -0.00 -0.15 -0.27 10 1 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 -0.21 0.37 0.00 0.15 -0.27 12 1 0.00 -0.01 -0.01 0.00 -0.25 -0.44 -0.00 0.32 0.55 13 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 7 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 1 0.32 -0.26 0.57 0.00 -0.00 0.00 0.00 -0.00 0.01 17 1 -0.32 0.26 0.57 0.00 -0.00 -0.00 -0.00 0.00 0.01 43 44 45 A' A" A' Frequencies -- 3194.6272 3203.4099 3213.6563 Red. masses -- 1.0904 1.0942 1.0980 Frc consts -- 6.5565 6.6155 6.6809 IR Inten -- 16.5843 58.6129 26.0756 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 -0.02 -0.03 0.00 -0.02 -0.02 -0.00 0.01 0.02 4 6 0.00 0.01 -0.02 0.00 0.03 -0.05 -0.00 -0.02 0.04 5 6 -0.00 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.00 6 6 0.00 0.01 0.02 -0.00 -0.03 -0.05 -0.00 -0.02 -0.04 7 6 0.00 -0.02 0.03 -0.00 0.02 -0.02 -0.00 0.01 -0.02 8 1 -0.00 0.22 -0.39 0.00 -0.15 0.26 0.00 -0.10 0.18 9 1 -0.00 -0.12 -0.21 0.00 0.32 0.55 0.00 0.25 0.45 10 1 0.00 0.69 0.00 0.00 0.00 -0.00 0.00 0.62 -0.00 11 1 -0.00 -0.12 0.21 -0.00 -0.32 0.55 0.00 0.25 -0.45 12 1 -0.00 0.22 0.39 -0.00 0.15 0.26 0.00 -0.10 -0.18 13 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 7 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 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 1 and mass 1.00783 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 7 and mass 14.00307 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 133.06400 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 400.131917 2861.914550 3106.559651 X 0.271897 0.000000 0.962326 Y 0.962326 0.000000 -0.271897 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21646 0.03026 0.02788 Rotational constants (GHZ): 4.51037 0.63061 0.58095 Zero-point vibrational energy 347380.5 (Joules/Mol) 83.02593 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.35 62.25 128.38 291.68 418.50 (Kelvin) 479.68 599.45 700.54 831.77 846.92 913.06 940.33 1027.17 1107.92 1216.98 1243.17 1311.87 1373.36 1382.98 1404.75 1447.95 1464.02 1519.66 1603.33 1709.54 1740.04 1775.35 1785.99 1900.42 1955.42 1971.88 1996.81 2159.43 2183.44 2225.29 2364.80 2392.85 3218.28 4390.41 4457.56 4580.57 4583.32 4596.36 4608.99 4623.73 Zero-point correction= 0.132310 (Hartree/Particle) Thermal correction to Energy= 0.140904 Thermal correction to Enthalpy= 0.141848 Thermal correction to Gibbs Free Energy= 0.096228 Sum of electronic and zero-point Energies= -435.017250 Sum of electronic and thermal Energies= -435.008656 Sum of electronic and thermal Enthalpies= -435.007712 Sum of electronic and thermal Free Energies= -435.053332 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.419 30.999 96.016 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.655 Vibrational 86.641 25.038 25.792 Vibration 1 0.593 1.986 6.966 Vibration 2 0.595 1.980 5.104 Vibration 3 0.602 1.957 3.677 Vibration 4 0.639 1.836 2.108 Vibration 5 0.687 1.691 1.469 Vibration 6 0.715 1.609 1.244 Vibration 7 0.780 1.434 0.903 Vibration 8 0.843 1.279 0.692 Vibration 9 0.935 1.079 0.489 Vibration 10 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.547240D-44 -44.261822 -101.916611 Total V=0 0.395012D+17 16.596611 38.215109 Vib (Bot) 0.134344D-57 -57.871782 -133.254703 Vib (Bot) 1 0.122403D+02 1.087792 2.504734 Vib (Bot) 2 0.478055D+01 0.679478 1.564556 Vib (Bot) 3 0.230454D+01 0.362584 0.834881 Vib (Bot) 4 0.982535D+00 -0.007652 -0.017619 Vib (Bot) 5 0.657136D+00 -0.182345 -0.419864 Vib (Bot) 6 0.559268D+00 -0.252380 -0.581127 Vib (Bot) 7 0.422518D+00 -0.374155 -0.861523 Vib (Bot) 8 0.341455D+00 -0.466666 -1.074539 Vib (Bot) 9 0.264087D+00 -0.578253 -1.331477 Vib (Bot) 10 0.256631D+00 -0.590691 -1.360117 Vib (V=0) 0.969730D+03 2.986651 6.877017 Vib (V=0) 1 0.127505D+02 1.105527 2.545571 Vib (V=0) 2 0.530663D+01 0.724819 1.668956 Vib (V=0) 3 0.285816D+01 0.456086 1.050177 Vib (V=0) 4 0.160244D+01 0.204782 0.471528 Vib (V=0) 5 0.132573D+01 0.122455 0.281962 Vib (V=0) 6 0.125019D+01 0.096975 0.223293 Vib (V=0) 7 0.115462D+01 0.062437 0.143768 Vib (V=0) 8 0.110547D+01 0.043546 0.100269 Vib (V=0) 9 0.106546D+01 0.027536 0.063404 Vib (V=0) 10 0.106201D+01 0.026130 0.060167 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.603316D+08 7.780545 17.915366 Rotational 0.675173D+06 5.829415 13.422725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000149 0.000022781 -0.000004434 2 6 0.000000016 -0.000002366 -0.000008139 3 6 0.000018589 0.000002975 0.000013239 4 6 -0.000015363 0.000000251 0.000014137 5 6 0.000000046 -0.000007004 -0.000015916 6 6 0.000015358 0.000000452 0.000014137 7 6 -0.000018626 0.000002731 0.000013239 8 1 0.000006104 -0.000000763 -0.000003985 9 1 -0.000000342 -0.000005313 -0.000006242 10 1 0.000000030 -0.000004622 -0.000000045 11 1 0.000000411 -0.000005308 -0.000006242 12 1 -0.000006093 -0.000000843 -0.000003985 13 7 -0.000000665 0.000101436 0.000031764 14 7 0.000001146 -0.000174856 -0.000026323 15 7 -0.000000521 0.000079546 -0.000032617 16 1 0.000019419 -0.000004422 0.000010706 17 1 -0.000019360 -0.000004676 0.000010706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174856 RMS 0.000032566 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150740 RMS 0.000021906 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 --- 0.00023 0.00100 0.01563 0.01735 0.01770 Eigenvalues --- 0.02084 0.02381 0.02522 0.02693 0.02796 Eigenvalues --- 0.02839 0.05812 0.06991 0.08121 0.10026 Eigenvalues --- 0.10949 0.11565 0.12076 0.12482 0.13012 Eigenvalues --- 0.13073 0.13795 0.16523 0.18170 0.19165 Eigenvalues --- 0.19517 0.19969 0.20948 0.28677 0.29021 Eigenvalues --- 0.32230 0.33261 0.34715 0.35738 0.36029 Eigenvalues --- 0.36098 0.36142 0.36337 0.41782 0.41936 Eigenvalues --- 0.47053 0.47218 0.51085 0.70010 1.19686 Angle between quadratic step and forces= 30.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018850 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.59D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85051 0.00001 0.00000 0.00001 0.00001 2.85052 R2 2.83347 0.00001 0.00000 0.00003 0.00003 2.83349 R3 2.07127 -0.00002 0.00000 -0.00006 -0.00007 2.07121 R4 2.07127 -0.00002 0.00000 -0.00006 -0.00007 2.07121 R5 2.64668 0.00001 0.00000 0.00002 0.00003 2.64671 R6 2.64668 0.00001 0.00000 0.00002 0.00003 2.64671 R7 2.63823 -0.00000 0.00000 -0.00000 -0.00000 2.63823 R8 2.05494 -0.00000 0.00000 -0.00001 -0.00001 2.05493 R9 2.64046 -0.00001 0.00000 -0.00003 -0.00003 2.64043 R10 2.05328 -0.00000 0.00000 -0.00001 -0.00001 2.05327 R11 2.64046 -0.00001 0.00000 -0.00003 -0.00003 2.64043 R12 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 R13 2.63823 -0.00000 0.00000 -0.00000 -0.00000 2.63823 R14 2.05328 -0.00000 0.00000 -0.00001 -0.00001 2.05327 R15 2.05494 -0.00000 0.00000 -0.00001 -0.00001 2.05493 R16 2.32841 0.00007 0.00000 0.00001 0.00001 2.32842 R17 2.16151 0.00001 0.00000 0.00001 0.00001 2.16152 A1 1.90521 -0.00000 0.00000 -0.00003 -0.00003 1.90518 A2 1.93195 -0.00000 0.00000 0.00001 0.00002 1.93197 A3 1.93195 -0.00000 0.00000 0.00001 0.00002 1.93197 A4 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A5 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A6 1.88812 -0.00000 0.00000 -0.00000 -0.00001 1.88811 A7 2.10263 0.00000 0.00000 0.00000 0.00000 2.10264 A8 2.10263 0.00000 0.00000 0.00000 0.00000 2.10264 A9 2.07784 -0.00000 0.00000 -0.00001 -0.00001 2.07784 A10 2.10398 -0.00000 0.00000 -0.00001 -0.00001 2.10397 A11 2.08662 -0.00001 0.00000 -0.00005 -0.00005 2.08656 A12 2.09258 0.00001 0.00000 0.00006 0.00006 2.09264 A13 2.09474 0.00000 0.00000 0.00001 0.00001 2.09474 A14 2.09173 -0.00001 0.00000 -0.00005 -0.00005 2.09168 A15 2.09671 0.00000 0.00000 0.00005 0.00005 2.09675 A16 2.09109 0.00000 0.00000 0.00001 0.00001 2.09110 A17 2.09605 -0.00000 0.00000 -0.00001 -0.00001 2.09604 A18 2.09605 -0.00000 0.00000 -0.00001 -0.00001 2.09604 A19 2.09474 0.00000 0.00000 0.00001 0.00001 2.09474 A20 2.09671 0.00000 0.00000 0.00005 0.00005 2.09675 A21 2.09173 -0.00001 0.00000 -0.00005 -0.00005 2.09168 A22 2.10398 -0.00000 0.00000 -0.00001 -0.00001 2.10397 A23 2.08662 -0.00001 0.00000 -0.00005 -0.00005 2.08656 A24 2.09258 0.00001 0.00000 0.00006 0.00006 2.09264 A25 2.01124 0.00006 0.00000 0.00013 0.00013 2.01137 A26 3.24253 -0.00015 0.00000 -0.00107 -0.00107 3.24146 A27 3.20529 -0.00006 0.00000 -0.00073 -0.00073 3.20456 D1 1.56418 -0.00000 0.00000 -0.00000 -0.00001 1.56418 D2 -1.56418 0.00000 0.00000 0.00001 0.00001 -1.56418 D3 -2.62416 0.00000 0.00000 -0.00001 -0.00001 -2.62417 D4 0.53066 0.00000 0.00000 0.00000 0.00000 0.53067 D5 -0.53066 -0.00000 0.00000 0.00000 -0.00000 -0.53067 D6 2.62416 -0.00000 0.00000 0.00002 0.00001 2.62417 D7 3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D8 1.02906 0.00000 0.00000 -0.00001 -0.00000 1.02906 D9 -1.02906 -0.00000 0.00000 -0.00000 0.00000 -1.02906 D10 -3.12954 0.00000 0.00000 0.00007 0.00007 -3.12947 D11 0.01581 0.00000 0.00000 0.00001 0.00000 0.01581 D12 -0.00099 0.00000 0.00000 0.00006 0.00006 -0.00093 D13 -3.13882 -0.00000 0.00000 -0.00001 -0.00001 -3.13883 D14 3.12954 -0.00000 0.00000 -0.00007 -0.00007 3.12947 D15 -0.01581 -0.00000 0.00000 -0.00001 -0.00000 -0.01581 D16 0.00099 -0.00000 0.00000 -0.00006 -0.00006 0.00093 D17 3.13882 0.00000 0.00000 0.00001 0.00001 3.13883 D18 0.00066 -0.00000 0.00000 -0.00001 -0.00001 0.00066 D19 -3.13696 -0.00000 0.00000 -0.00008 -0.00008 -3.13704 D20 3.13848 0.00000 0.00000 0.00006 0.00006 3.13855 D21 0.00087 -0.00000 0.00000 -0.00001 -0.00001 0.00085 D22 -0.00032 -0.00000 0.00000 -0.00004 -0.00005 -0.00037 D23 -3.13783 -0.00000 0.00000 -0.00003 -0.00003 -3.13786 D24 3.13728 0.00000 0.00000 0.00003 0.00003 3.13731 D25 -0.00022 0.00000 0.00000 0.00004 0.00005 -0.00017 D26 0.00032 0.00000 0.00000 0.00004 0.00005 0.00037 D27 -3.13728 -0.00000 0.00000 -0.00003 -0.00003 -3.13731 D28 3.13783 0.00000 0.00000 0.00003 0.00003 3.13786 D29 0.00022 -0.00000 0.00000 -0.00004 -0.00005 0.00017 D30 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00066 D31 -3.13848 -0.00000 0.00000 -0.00006 -0.00006 -3.13855 D32 3.13696 0.00000 0.00000 0.00008 0.00008 3.13704 D33 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00085 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001281 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.103890D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5084 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4994 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4006 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4006 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3961 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0874 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0866 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3961 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0865 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(13,14) 1.2321 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.1438 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.1603 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.6926 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.6926 -DE/DX = 0.0 ! ! A4 A(13,1,16) 109.0384 -DE/DX = 0.0 ! ! A5 A(13,1,17) 109.0384 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.1816 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4721 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4721 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0516 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5492 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.5545 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.8959 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0197 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8475 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1324 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8105 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0945 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0945 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0197 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1324 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8475 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5492 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5545 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8959 -DE/DX = 0.0 ! ! A25 A(1,13,14) 115.2357 -DE/DX = 0.0001 ! ! A26 L(13,14,15,16,-1) 185.7832 -DE/DX = -0.0002 ! ! A27 L(13,14,15,16,-2) 183.6499 -DE/DX = -0.0001 ! ! D1 D(13,1,2,3) 89.6211 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -89.6211 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -150.3532 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 30.4047 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -30.4047 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 150.3532 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -180.0 -DE/DX = 0.0 ! ! D8 D(16,1,13,14) 58.9608 -DE/DX = 0.0 ! ! D9 D(17,1,13,14) -58.9608 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.3094 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) 0.9059 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -0.0566 -DE/DX = 0.0 ! ! D13 D(7,2,3,12) -179.8413 -DE/DX = 0.0 ! ! D14 D(1,2,7,6) 179.3094 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) -0.9059 -DE/DX = 0.0 ! ! D16 D(3,2,7,6) 0.0566 -DE/DX = 0.0 ! ! D17 D(3,2,7,8) 179.8413 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) 0.0379 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -179.7343 -DE/DX = 0.0 ! ! D20 D(12,3,4,5) 179.8219 -DE/DX = 0.0 ! ! D21 D(12,3,4,11) 0.0497 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -0.0184 -DE/DX = 0.0 ! ! D23 D(3,4,5,10) -179.7843 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 179.7532 -DE/DX = 0.0 ! ! D25 D(11,4,5,10) -0.0127 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0184 -DE/DX = 0.0 ! ! D27 D(4,5,6,9) -179.7532 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 179.7843 -DE/DX = 0.0 ! ! D29 D(10,5,6,9) 0.0127 -DE/DX = 0.0 ! ! D30 D(5,6,7,2) -0.0379 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -179.8219 -DE/DX = 0.0 ! ! D32 D(9,6,7,2) 179.7343 -DE/DX = 0.0 ! ! D33 D(9,6,7,8) -0.0497 -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 0.122138D+01 0.310444D+01 0.103553D+02 x -0.608734D-02 -0.154725D-01 -0.516106D-01 y 0.929042D+00 0.236139D+01 0.787674D+01 z 0.792850D+00 0.201522D+01 0.672206D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114957D+03 0.170348D+02 0.189538D+02 aniso 0.112218D+03 0.166290D+02 0.185022D+02 xx 0.112965D+03 0.167397D+02 0.186255D+02 yx 0.390559D+00 0.578748D-01 0.643944D-01 yy 0.533613D+02 0.790734D+01 0.879810D+01 zx -0.109029D+00 -0.161564D-01 -0.179764D-01 zy 0.166398D+02 0.246577D+01 0.274354D+01 zz 0.178543D+03 0.264573D+02 0.294377D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000397 0.00060609 0.00055074 6 0.01420444 -2.16786413 1.85066607 6 2.30197320 -3.18374856 2.71032803 6 2.31869604 -5.20838814 4.40172007 6 0.04088412 -6.23968158 5.25027298 6 -2.25024629 -5.23832511 4.40172007 6 -2.26005574 -3.21364024 2.71032803 1 -4.04534881 -2.43374478 2.05665332 1 -4.02735087 -6.02773138 5.06102947 1 0.05118100 -7.81117786 6.57180720 1 4.10599241 -5.97443946 5.06102947 1 4.07689324 -2.38052560 2.05665332 7 0.00674277 -1.02907230 -2.63919219 7 -0.00375005 0.57232817 -4.32942386 7 -0.01227660 1.87363839 -6.05529861 1 -1.68536269 1.17568043 0.26312367 1 1.66981188 1.19766446 0.26312367 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122138D+01 0.310444D+01 0.103553D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122138D+01 0.310444D+01 0.103553D+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 0.114957D+03 0.170348D+02 0.189538D+02 aniso 0.112218D+03 0.166290D+02 0.185022D+02 xx 0.112968D+03 0.167401D+02 0.186259D+02 yx 0.236477D-01 0.350423D-02 0.389899D-02 yy 0.109359D+03 0.162053D+02 0.180308D+02 zx 0.422153D+00 0.625566D-01 0.696036D-01 zy -0.644284D+02 -0.954731D+01 -0.106228D+02 zz 0.122543D+03 0.181590D+02 0.202046D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C7H7N3\BESSELMAN\21-Jan-2021 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C7H7N3 benzyl azide in water Cs\\0,1\C,-0.0000028169,0.000429884,- 0.0000547861\C,-0.0000015745,0.0002401874,1.5083686871\C,1.2071121944, 0.0000765552,2.2186188655\C,1.2090375786,-0.0145904574,3.6146311389\C, 0.0001970442,-0.0300729144,4.3152263158\C,-1.2087425794,-0.0304324217, 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EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 15 minutes 42.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 19.5 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 10:57:14 2021.