Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557192/Gau-1644.inp" -scrdir="/scratch/webmo-13362/557192/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1645. 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=dimethylsulfoxide) Geom=C onnectivity ---------------------------------------------------------------------- 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=21,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 DMSO C1 ------------------------------ 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 1.50847 B2 1.40075 B3 1.3961 B4 1.39691 B5 1.39691 B6 1.40075 B7 1.08757 B8 1.08665 B9 1.08658 B10 1.08665 B11 1.08757 B12 1.49961 B13 1.2322 B14 1.14383 B15 1.09593 B16 1.09593 A1 120.48161 A2 120.54685 A3 120.02729 A4 119.81949 A5 119.0322 A6 119.51417 A7 119.7858 A8 120.09005 A9 120.18664 A10 119.93866 A11 109.14038 A12 115.2536 A13 150.43807 A14 110.71096 A15 110.71096 D1 -179.26909 D2 0.04392 D3 -0.04363 D4 -0.04347 D5 179.83994 D6 179.76553 D7 -179.8104 D8 179.76505 D9 179.83954 D10 89.60717 D11 180. D12 180. D13 -150.40105 D14 -30.38461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 estimate D2E/DX2 ! ! R2 R(1,13) 1.4996 estimate D2E/DX2 ! ! R3 R(1,16) 1.0959 estimate D2E/DX2 ! ! R4 R(1,17) 1.0959 estimate D2E/DX2 ! ! R5 R(2,3) 1.4007 estimate D2E/DX2 ! ! R6 R(2,7) 1.4007 estimate D2E/DX2 ! ! R7 R(3,4) 1.3961 estimate D2E/DX2 ! ! R8 R(3,12) 1.0876 estimate D2E/DX2 ! ! R9 R(4,5) 1.3969 estimate D2E/DX2 ! ! R10 R(4,11) 1.0867 estimate D2E/DX2 ! ! R11 R(5,6) 1.3969 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) 1.0867 estimate D2E/DX2 ! ! R15 R(7,8) 1.0876 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) 109.1404 estimate D2E/DX2 ! ! A2 A(2,1,16) 110.711 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.711 estimate D2E/DX2 ! ! A4 A(13,1,16) 109.012 estimate D2E/DX2 ! ! A5 A(13,1,17) 109.012 estimate D2E/DX2 ! ! A6 A(16,1,17) 108.2166 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4816 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.4816 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.0322 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.5469 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.5142 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.9387 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0273 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.7858 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.1866 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.8195 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.0901 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.09 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0273 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.1866 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.7858 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.5469 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.5142 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.9387 estimate D2E/DX2 ! ! A25 A(1,13,14) 115.2536 estimate D2E/DX2 ! ! A26 L(13,14,15,16,-1) 185.7156 estimate D2E/DX2 ! ! A27 L(13,14,15,16,-2) 183.605 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 89.6072 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -89.6072 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -150.401 estimate D2E/DX2 ! ! D4 D(16,1,2,7) 30.3846 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -30.3846 estimate D2E/DX2 ! ! D6 D(17,1,2,7) 150.401 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 180.0 estimate D2E/DX2 ! ! D8 D(16,1,13,14) 58.9668 estimate D2E/DX2 ! ! D9 D(17,1,13,14) -58.9668 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -179.2691 estimate D2E/DX2 ! ! D11 D(1,2,3,12) 0.9344 estimate D2E/DX2 ! ! D12 D(7,2,3,4) -0.0435 estimate D2E/DX2 ! ! D13 D(7,2,3,12) -179.8399 estimate D2E/DX2 ! ! D14 D(1,2,7,6) 179.2691 estimate D2E/DX2 ! ! D15 D(1,2,7,8) -0.9344 estimate D2E/DX2 ! ! D16 D(3,2,7,6) 0.0435 estimate D2E/DX2 ! ! D17 D(3,2,7,8) 179.8399 estimate D2E/DX2 ! ! D18 D(2,3,4,5) 0.0439 estimate D2E/DX2 ! ! D19 D(2,3,4,11) -179.7655 estimate D2E/DX2 ! ! D20 D(12,3,4,5) 179.8395 estimate D2E/DX2 ! ! D21 D(12,3,4,11) 0.0301 estimate D2E/DX2 ! ! D22 D(3,4,5,6) -0.0436 estimate D2E/DX2 ! ! D23 D(3,4,5,10) -179.8104 estimate D2E/DX2 ! ! D24 D(11,4,5,6) 179.7651 estimate D2E/DX2 ! ! D25 D(11,4,5,10) -0.0017 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 0.0436 estimate D2E/DX2 ! ! D27 D(4,5,6,9) -179.7651 estimate D2E/DX2 ! ! D28 D(10,5,6,7) 179.8104 estimate D2E/DX2 ! ! D29 D(10,5,6,9) 0.0017 estimate D2E/DX2 ! ! D30 D(5,6,7,2) -0.0439 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -179.8395 estimate D2E/DX2 ! ! D32 D(9,6,7,2) 179.7655 estimate D2E/DX2 ! ! D33 D(9,6,7,8) -0.0301 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 1.508466 3 6 0 1.207153 0.000000 2.219012 4 6 0 1.208792 -0.015338 3.615025 5 6 0 0.000218 -0.031786 4.315338 6 6 0 -1.208468 -0.031911 3.615025 7 6 0 -1.207039 -0.016552 2.219012 8 1 0 -2.148923 -0.014032 1.675265 9 1 0 -2.152108 -0.040808 4.153798 10 1 0 0.000279 -0.040621 5.401881 11 1 0 2.152465 -0.011294 4.153798 12 1 0 2.148913 0.015435 1.675265 13 7 0 0.009713 -1.416672 -0.491697 14 7 0 0.010613 -1.547890 -1.716894 15 7 0 0.012307 -1.794977 -2.833720 16 1 0 -0.891331 0.506325 -0.387578 17 1 0 0.884305 0.518499 -0.387578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508466 0.000000 3 C 2.526110 1.400747 0.000000 4 C 3.811800 2.428786 1.396098 0.000000 5 C 4.315455 2.807051 2.419149 1.396911 0.000000 6 C 3.811800 2.428786 2.790178 2.417317 1.396911 7 C 2.526110 1.400747 2.414249 2.790178 2.419149 8 H 2.724808 2.155432 3.399867 3.877746 3.404277 9 H 4.678384 3.410427 3.876815 3.403905 2.158398 10 H 5.402034 3.893627 3.404240 2.157313 1.086579 11 H 4.678384 3.410427 2.153402 1.086652 2.158398 12 H 2.724808 2.155432 1.087571 2.155793 3.404277 13 N 1.499606 2.451062 3.284625 4.501854 5.002557 14 N 2.311667 3.577573 4.395342 5.675712 6.219847 15 N 3.354409 4.698582 5.493605 6.795955 7.363288 16 H 1.095926 2.155417 3.384422 4.550108 4.816829 17 H 1.095926 2.155417 2.677197 4.051063 4.816829 6 7 8 9 10 6 C 0.000000 7 C 1.396098 0.000000 8 H 2.155793 1.087571 0.000000 9 H 1.086652 2.153402 2.478679 0.000000 10 H 2.157313 3.404240 4.302027 2.488067 0.000000 11 H 3.403905 3.876815 4.964380 4.304674 2.488067 12 H 3.877746 3.399867 4.297937 4.964380 4.302027 13 N 4.501854 3.284625 3.364941 5.305383 6.052096 14 N 5.675712 4.395342 4.303842 6.435346 7.276601 15 N 6.795955 5.493605 5.307883 7.522447 8.420394 16 H 4.051063 2.677197 2.471362 4.744788 5.883193 17 H 4.550108 3.384422 3.706667 5.491514 5.883193 11 12 13 14 15 11 H 0.000000 12 H 2.478679 0.000000 13 N 5.305383 3.364941 0.000000 14 N 6.435346 4.303842 1.232204 0.000000 15 N 7.522447 5.307883 2.372382 1.143833 0.000000 16 H 5.491514 3.706667 2.126179 2.607755 3.477953 17 H 4.744788 2.471362 2.126179 2.607755 3.477953 16 17 16 H 0.000000 17 H 1.775678 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 -0.457297 1.232815 0.000000 2 6 0 -0.473880 -0.275560 0.000000 3 6 0 -0.473416 -0.986153 1.207124 4 6 0 -0.473416 -2.382251 1.208658 5 6 0 -0.472954 -3.082611 -0.000000 6 6 0 -0.473416 -2.382251 -1.208658 7 6 0 -0.473416 -0.986153 -1.207124 8 1 0 -0.476415 -0.442341 -2.148968 9 1 0 -0.476913 -2.921018 -2.152337 10 1 0 -0.476065 -4.169186 -0.000000 11 1 0 -0.476913 -2.921018 2.152337 12 1 0 -0.476415 -0.442341 2.148968 13 7 0 0.964729 1.708907 0.000000 14 7 0 1.109412 2.932588 0.000000 15 7 0 1.368767 4.046630 0.000000 16 1 0 -0.965429 1.626004 -0.887839 17 1 0 -0.965429 1.626004 0.887839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5091040 0.6306319 0.5810027 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 450.5968075414 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.457297 1.232815 0.000000 2 C 2 1.9255 1.100 -0.473880 -0.275560 0.000000 3 C 3 1.9255 1.100 -0.473416 -0.986153 1.207124 4 C 4 1.9255 1.100 -0.473416 -2.382251 1.208658 5 C 5 1.9255 1.100 -0.472954 -3.082611 -0.000000 6 C 6 1.9255 1.100 -0.473416 -2.382251 -1.208658 7 C 7 1.9255 1.100 -0.473416 -0.986153 -1.207124 8 H 8 1.4430 1.100 -0.476415 -0.442341 -2.148968 9 H 9 1.4430 1.100 -0.476913 -2.921018 -2.152337 10 H 10 1.4430 1.100 -0.476065 -4.169186 -0.000000 11 H 11 1.4430 1.100 -0.476913 -2.921018 2.152337 12 H 12 1.4430 1.100 -0.476415 -0.442341 2.148968 13 N 13 1.8300 1.100 0.964729 1.708907 0.000000 14 N 14 1.8300 1.100 1.109412 2.932588 0.000000 15 N 15 1.8300 1.100 1.368767 4.046630 0.000000 16 H 16 1.4430 1.100 -0.965429 1.626004 -0.887839 17 H 17 1.4430 1.100 -0.965429 1.626004 0.887839 ------------------------------------------------------------------------------ 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= 7254075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1547. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1364 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1547. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1171 360. Error on total polarization charges = 0.00738 SCF Done: E(RB3LYP) = -435.149457740 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0098 ********************************************************************** 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 -- -14.51506 -14.40787 -14.38415 -10.24046 -10.20323 Alpha occ. eigenvalues -- -10.19478 -10.19477 -10.19433 -10.19376 -10.19352 Alpha occ. eigenvalues -- -1.14030 -0.98104 -0.86086 -0.78661 -0.74800 Alpha occ. eigenvalues -- -0.70838 -0.60940 -0.59563 -0.54444 -0.52362 Alpha occ. eigenvalues -- -0.51556 -0.50062 -0.46539 -0.46116 -0.45205 Alpha occ. eigenvalues -- -0.42358 -0.41297 -0.40700 -0.36728 -0.34863 Alpha occ. eigenvalues -- -0.34440 -0.30716 -0.25969 -0.25399 -0.25245 Alpha virt. eigenvalues -- -0.03388 -0.00855 -0.00810 0.01394 0.09260 Alpha virt. eigenvalues -- 0.11844 0.13592 0.14505 0.16780 0.17610 Alpha virt. eigenvalues -- 0.18799 0.19115 0.19553 0.23544 0.25590 Alpha virt. eigenvalues -- 0.30387 0.31737 0.33378 0.33938 0.45014 Alpha virt. eigenvalues -- 0.45785 0.49389 0.51259 0.52255 0.54599 Alpha virt. eigenvalues -- 0.54813 0.55213 0.57450 0.58974 0.59173 Alpha virt. eigenvalues -- 0.60112 0.60787 0.61547 0.62439 0.62918 Alpha virt. eigenvalues -- 0.65520 0.65534 0.66063 0.71336 0.73215 Alpha virt. eigenvalues -- 0.73682 0.75483 0.81296 0.81456 0.82682 Alpha virt. eigenvalues -- 0.83989 0.84024 0.86602 0.87642 0.90582 Alpha virt. eigenvalues -- 0.90611 0.91208 0.93769 0.94969 0.95081 Alpha virt. eigenvalues -- 1.00379 1.01425 1.05744 1.10968 1.11705 Alpha virt. eigenvalues -- 1.15753 1.17337 1.25117 1.25382 1.31504 Alpha virt. eigenvalues -- 1.38840 1.39542 1.40904 1.42829 1.43108 Alpha virt. eigenvalues -- 1.46616 1.46628 1.47791 1.48871 1.49490 Alpha virt. eigenvalues -- 1.50799 1.57592 1.63903 1.72969 1.79395 Alpha virt. eigenvalues -- 1.79729 1.82409 1.84233 1.89387 1.89958 Alpha virt. eigenvalues -- 1.91964 1.96882 1.97247 2.02528 2.04328 Alpha virt. eigenvalues -- 2.06082 2.06470 2.07427 2.13594 2.13833 Alpha virt. eigenvalues -- 2.15523 2.20542 2.24422 2.27515 2.30269 Alpha virt. eigenvalues -- 2.31502 2.36649 2.39301 2.45048 2.55945 Alpha virt. eigenvalues -- 2.56827 2.60279 2.65308 2.70607 2.72116 Alpha virt. eigenvalues -- 2.73204 2.75977 2.75980 2.86055 2.90032 Alpha virt. eigenvalues -- 3.04918 3.05711 3.10445 3.40371 3.52190 Alpha virt. eigenvalues -- 3.72109 4.08639 4.10985 4.13462 4.16590 Alpha virt. eigenvalues -- 4.32292 4.32376 4.41932 4.70103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092556 0.360103 -0.054749 0.006389 0.000328 0.006389 2 C 0.360103 4.683835 0.541077 -0.022893 -0.033760 -0.022893 3 C -0.054749 0.541077 4.965893 0.523337 -0.037436 -0.045841 4 C 0.006389 -0.022893 0.523337 4.885794 0.545262 -0.028217 5 C 0.000328 -0.033760 -0.037436 0.545262 4.869224 0.545262 6 C 0.006389 -0.022893 -0.045841 -0.028217 0.545262 4.885794 7 C -0.054749 0.541077 -0.043447 -0.045841 -0.037436 0.523337 8 H -0.008832 -0.044065 0.005664 0.000294 0.004640 -0.042827 9 H -0.000177 0.003676 0.000784 0.004374 -0.041547 0.360709 10 H 0.000006 0.000626 0.004588 -0.041782 0.362625 -0.041782 11 H -0.000177 0.003676 -0.038495 0.360709 -0.041547 0.004374 12 H -0.008832 -0.044065 0.359635 -0.042827 0.004640 0.000294 13 N 0.207004 -0.057628 0.001468 -0.000079 0.000018 -0.000079 14 N -0.038885 0.002710 0.000082 0.000003 -0.000000 0.000003 15 N -0.000405 -0.000188 -0.000003 -0.000000 -0.000000 -0.000000 16 H 0.355189 -0.026172 0.004890 -0.000178 0.000008 0.000041 17 H 0.355189 -0.026172 -0.006911 0.000041 0.000008 -0.000178 7 8 9 10 11 12 1 C -0.054749 -0.008832 -0.000177 0.000006 -0.000177 -0.008832 2 C 0.541077 -0.044065 0.003676 0.000626 0.003676 -0.044065 3 C -0.043447 0.005664 0.000784 0.004588 -0.038495 0.359635 4 C -0.045841 0.000294 0.004374 -0.041782 0.360709 -0.042827 5 C -0.037436 0.004640 -0.041547 0.362625 -0.041547 0.004640 6 C 0.523337 -0.042827 0.360709 -0.041782 0.004374 0.000294 7 C 4.965893 0.359635 -0.038495 0.004588 0.000784 0.005664 8 H 0.359635 0.576389 -0.005159 -0.000164 0.000016 -0.000161 9 H -0.038495 -0.005159 0.570651 -0.005180 -0.000171 0.000016 10 H 0.004588 -0.000164 -0.005180 0.571775 -0.005180 -0.000164 11 H 0.000784 0.000016 -0.000171 -0.005180 0.570651 -0.005159 12 H 0.005664 -0.000161 0.000016 -0.000164 -0.005159 0.576389 13 N 0.001468 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 -0.006911 0.004760 -0.000005 -0.000000 0.000003 0.000090 17 H 0.004890 0.000090 0.000003 -0.000000 -0.000005 0.004760 13 14 15 16 17 1 C 0.207004 -0.038885 -0.000405 0.355189 0.355189 2 C -0.057628 0.002710 -0.000188 -0.026172 -0.026172 3 C 0.001468 0.000082 -0.000003 0.004890 -0.006911 4 C -0.000079 0.000003 -0.000000 -0.000178 0.000041 5 C 0.000018 -0.000000 -0.000000 0.000008 0.000008 6 C -0.000079 0.000003 -0.000000 0.000041 -0.000178 7 C 0.001468 0.000082 -0.000003 -0.006911 0.004890 8 H 0.000596 -0.000055 -0.000000 0.004760 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 0.004760 13 N 7.151338 0.299427 -0.116055 -0.040890 -0.040890 14 N 0.299427 5.690278 0.610228 -0.005549 -0.005549 15 N -0.116055 0.610228 6.801064 0.001840 0.001840 16 H -0.040890 -0.005549 0.001840 0.563770 -0.037536 17 H -0.040890 -0.005549 0.001840 -0.037536 0.563770 Mulliken charges: 1 1 C -0.216345 2 C 0.141057 3 C -0.180536 4 C -0.144385 5 C -0.140289 6 C -0.144385 7 C -0.180536 8 H 0.149178 9 H 0.150522 10 H 0.150045 11 H 0.150522 12 H 0.149178 13 N -0.406293 14 N 0.447281 15 N -0.298317 16 H 0.186650 17 H 0.186650 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156955 2 C 0.141057 3 C -0.031358 4 C 0.006138 5 C 0.009756 6 C 0.006138 7 C -0.031358 13 N -0.406293 14 N 0.447281 15 N -0.298317 Electronic spatial extent (au): = 1834.9405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3757 Y= -1.9889 Z= 0.0000 Tot= 3.0984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8162 YY= -61.6358 ZZ= -51.4690 XY= -5.5181 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5092 YY= -3.3288 ZZ= 6.8380 XY= -5.5181 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1253 YYY= -71.6831 ZZZ= 0.0000 XYY= -23.5485 XXY= 4.6352 XXZ= 0.0000 XZZ= -1.7977 YZZ= -2.5862 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.4612 YYYY= -2067.9919 ZZZZ= -286.6942 XXXY= -253.3131 XXXZ= -0.0000 YYYX= -329.7204 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -394.8460 XXZZ= -97.8339 YYZZ= -340.3581 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -77.1378 N-N= 4.505968075414D+02 E-N=-1.910915039957D+03 KE= 4.309475005247D+02 Symmetry A' KE= 3.419080573088D+02 Symmetry A" KE= 8.903944321592D+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 0.000001810 -0.000264048 0.000028613 2 6 -0.000000125 0.000018231 0.000201510 3 6 -0.000138681 0.000015122 -0.000235952 4 6 0.000410006 -0.000029015 -0.000252223 5 6 -0.000000084 0.000012275 0.000334057 6 6 -0.000409570 -0.000034634 -0.000252223 7 6 0.000138461 0.000017022 -0.000235952 8 1 0.000043816 -0.000008190 0.000123050 9 1 0.000114129 0.000010323 0.000061352 10 1 -0.000000014 0.000002016 0.000006915 11 1 -0.000114260 0.000008757 0.000061352 12 1 -0.000043700 -0.000008791 0.000123050 13 7 0.000000062 -0.000008976 -0.000030699 14 7 -0.000000519 0.000075664 0.000088587 15 7 0.000000065 -0.000009528 -0.000014613 16 1 -0.000031697 0.000101673 -0.000003412 17 1 0.000030300 0.000102098 -0.000003412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410006 RMS 0.000136075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242893 RMS 0.000066776 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 --- 0.00374 0.00654 0.01504 0.02086 0.02106 Eigenvalues --- 0.02112 0.02125 0.02130 0.02133 0.02135 Eigenvalues --- 0.02136 0.04683 0.04683 0.06220 0.07218 Eigenvalues --- 0.11200 0.13809 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22038 Eigenvalues --- 0.23476 0.24998 0.25000 0.31505 0.32419 Eigenvalues --- 0.34137 0.34137 0.35095 0.35095 0.35202 Eigenvalues --- 0.35202 0.35211 0.41797 0.41810 0.45640 Eigenvalues --- 0.45836 0.46166 0.46273 0.90174 1.38985 RFO step: Lambda=-1.38547206D-06 EMin= 3.74180764D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066126 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 9.63D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85059 -0.00007 0.00000 -0.00022 -0.00022 2.85037 R2 2.83385 -0.00006 0.00000 -0.00018 -0.00018 2.83367 R3 2.07100 0.00007 0.00000 0.00021 0.00022 2.07122 R4 2.07100 0.00007 0.00000 0.00021 0.00022 2.07122 R5 2.64703 -0.00013 0.00000 -0.00032 -0.00032 2.64670 R6 2.64703 -0.00013 0.00000 -0.00032 -0.00032 2.64670 R7 2.63824 -0.00002 0.00000 -0.00005 -0.00005 2.63820 R8 2.05521 -0.00010 0.00000 -0.00028 -0.00028 2.05493 R9 2.63978 0.00024 0.00000 0.00056 0.00057 2.64035 R10 2.05347 -0.00007 0.00000 -0.00020 -0.00019 2.05328 R11 2.63978 0.00024 0.00000 0.00056 0.00057 2.64035 R12 2.05334 0.00001 0.00000 0.00002 0.00002 2.05336 R13 2.63824 -0.00002 0.00000 -0.00005 -0.00005 2.63820 R14 2.05347 -0.00007 0.00000 -0.00020 -0.00019 2.05328 R15 2.05521 -0.00010 0.00000 -0.00028 -0.00028 2.05493 R16 2.32853 -0.00008 0.00000 -0.00009 -0.00009 2.32844 R17 2.16153 0.00002 0.00000 0.00001 0.00001 2.16154 A1 1.90486 0.00003 0.00000 0.00029 0.00029 1.90515 A2 1.93227 -0.00004 0.00000 -0.00034 -0.00034 1.93193 A3 1.93227 -0.00004 0.00000 -0.00034 -0.00034 1.93193 A4 1.90262 0.00004 0.00000 0.00047 0.00047 1.90309 A5 1.90262 0.00004 0.00000 0.00047 0.00047 1.90309 A6 1.88874 -0.00003 0.00000 -0.00053 -0.00053 1.88821 A7 2.10280 -0.00005 0.00000 -0.00015 -0.00015 2.10265 A8 2.10280 -0.00005 0.00000 -0.00015 -0.00015 2.10265 A9 2.07750 0.00011 0.00000 0.00030 0.00030 2.07780 A10 2.10394 0.00002 0.00000 0.00003 0.00003 2.10397 A11 2.08592 0.00008 0.00000 0.00053 0.00054 2.08645 A12 2.09332 -0.00010 0.00000 -0.00056 -0.00057 2.09276 A13 2.09487 -0.00004 0.00000 -0.00011 -0.00011 2.09476 A14 2.09066 0.00013 0.00000 0.00076 0.00077 2.09142 A15 2.09765 -0.00009 0.00000 -0.00065 -0.00066 2.09700 A16 2.09124 -0.00007 0.00000 -0.00014 -0.00014 2.09111 A17 2.09597 0.00003 0.00000 0.00007 0.00007 2.09604 A18 2.09597 0.00003 0.00000 0.00007 0.00007 2.09604 A19 2.09487 -0.00004 0.00000 -0.00011 -0.00011 2.09476 A20 2.09765 -0.00009 0.00000 -0.00065 -0.00066 2.09700 A21 2.09066 0.00013 0.00000 0.00076 0.00077 2.09142 A22 2.10394 0.00002 0.00000 0.00003 0.00003 2.10397 A23 2.08592 0.00008 0.00000 0.00053 0.00054 2.08645 A24 2.09332 -0.00010 0.00000 -0.00056 -0.00057 2.09276 A25 2.01155 -0.00008 0.00000 -0.00033 -0.00033 2.01122 A26 3.24135 0.00002 0.00000 0.00051 0.00047 3.24182 A27 3.20451 0.00001 0.00000 0.00019 0.00029 3.20480 D1 1.56394 0.00000 0.00000 0.00026 0.00026 1.56420 D2 -1.56394 -0.00000 0.00000 -0.00026 -0.00026 -1.56420 D3 -2.62499 0.00005 0.00000 0.00082 0.00082 -2.62418 D4 0.53031 0.00004 0.00000 0.00029 0.00029 0.53060 D5 -0.53031 -0.00004 0.00000 -0.00029 -0.00029 -0.53060 D6 2.62499 -0.00005 0.00000 -0.00082 -0.00082 2.62418 D7 3.14159 -0.00000 0.00000 -0.00001 0.00000 3.14159 D8 1.02916 0.00000 0.00000 -0.00006 -0.00005 1.02912 D9 -1.02916 -0.00000 0.00000 0.00004 0.00005 -1.02912 D10 -3.12884 -0.00001 0.00000 -0.00066 -0.00066 -3.12950 D11 0.01631 -0.00001 0.00000 -0.00053 -0.00052 0.01579 D12 -0.00076 -0.00000 0.00000 -0.00015 -0.00015 -0.00091 D13 -3.13880 -0.00000 0.00000 -0.00001 -0.00001 -3.13881 D14 3.12884 0.00001 0.00000 0.00066 0.00066 3.12950 D15 -0.01631 0.00001 0.00000 0.00053 0.00052 -0.01579 D16 0.00076 0.00000 0.00000 0.00015 0.00015 0.00091 D17 3.13880 0.00000 0.00000 0.00001 0.00001 3.13881 D18 0.00077 -0.00000 0.00000 -0.00016 -0.00016 0.00061 D19 -3.13750 0.00001 0.00000 0.00047 0.00048 -3.13702 D20 3.13879 -0.00001 0.00000 -0.00029 -0.00030 3.13849 D21 0.00053 0.00001 0.00000 0.00034 0.00034 0.00086 D22 -0.00076 0.00001 0.00000 0.00047 0.00047 -0.00029 D23 -3.13828 0.00001 0.00000 0.00046 0.00046 -3.13782 D24 3.13749 -0.00000 0.00000 -0.00016 -0.00017 3.13733 D25 -0.00003 -0.00000 0.00000 -0.00017 -0.00018 -0.00021 D26 0.00076 -0.00001 0.00000 -0.00047 -0.00047 0.00029 D27 -3.13749 0.00000 0.00000 0.00016 0.00017 -3.13733 D28 3.13828 -0.00001 0.00000 -0.00046 -0.00046 3.13782 D29 0.00003 0.00000 0.00000 0.00017 0.00018 0.00021 D30 -0.00077 0.00000 0.00000 0.00016 0.00016 -0.00061 D31 -3.13879 0.00001 0.00000 0.00029 0.00030 -3.13849 D32 3.13750 -0.00001 0.00000 -0.00047 -0.00048 3.13702 D33 -0.00053 -0.00001 0.00000 -0.00034 -0.00034 -0.00086 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002617 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-6.923456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000004 -0.000599 0.000168 2 6 0 0.000006 -0.000841 1.508520 3 6 0 1.207116 -0.000638 2.218801 4 6 0 1.209004 -0.015400 3.614796 5 6 0 0.000214 -0.031278 4.315349 6 6 0 -1.208679 -0.031977 3.614796 7 6 0 -1.206993 -0.017190 2.218801 8 1 0 -2.148956 -0.014838 1.675489 9 1 0 -2.151917 -0.040278 4.154074 10 1 0 0.000269 -0.039236 5.401909 11 1 0 2.152267 -0.010767 4.154074 12 1 0 2.148958 0.014630 1.675489 13 7 0 0.009715 -1.416961 -0.492134 14 7 0 0.010608 -1.547214 -1.717385 15 7 0 0.012300 -1.794007 -2.834282 16 1 0 -0.891258 0.506403 -0.387018 17 1 0 0.884231 0.518577 -0.387018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508352 0.000000 3 C 2.525757 1.400576 0.000000 4 C 3.811487 2.428639 1.396074 0.000000 5 C 4.315290 2.806994 2.419311 1.397211 0.000000 6 C 3.811487 2.428639 2.790313 2.417740 1.397211 7 C 2.525757 1.400576 2.414166 2.790313 2.419311 8 H 2.724873 2.155484 3.399795 3.877732 3.404124 9 H 4.678384 3.410467 3.876849 3.404002 2.158185 10 H 5.401879 3.893578 3.404431 2.157634 1.086589 11 H 4.678384 3.410467 2.153764 1.086549 2.158185 12 H 2.724873 2.155484 1.087422 2.155301 3.404124 13 N 1.499512 2.451144 3.284646 4.502170 5.003208 14 N 2.311303 3.577408 4.395120 5.675804 6.220293 15 N 3.354187 4.698460 5.493396 6.796038 7.363734 16 H 1.096044 2.155160 3.383867 4.549494 4.816231 17 H 1.096044 2.155160 2.676589 4.050324 4.816231 6 7 8 9 10 6 C 0.000000 7 C 1.396074 0.000000 8 H 2.155301 1.087422 0.000000 9 H 1.086549 2.153764 2.478717 0.000000 10 H 2.157634 3.404431 4.301856 2.487770 0.000000 11 H 3.404002 3.876849 4.964264 4.304285 2.487770 12 H 3.877732 3.399795 4.298015 4.964264 4.301856 13 N 4.502170 3.284646 3.365175 5.306143 6.052929 14 N 5.675804 4.395120 4.303893 6.435946 7.277256 15 N 6.796038 5.493396 5.307966 7.523066 8.421057 16 H 4.050324 2.676589 2.471322 4.744433 5.882535 17 H 4.549494 3.383867 3.706574 5.491087 5.882535 11 12 13 14 15 11 H 0.000000 12 H 2.478717 0.000000 13 N 5.306143 3.365175 0.000000 14 N 6.435946 4.303893 1.232155 0.000000 15 N 7.523066 5.307966 2.372304 1.143839 0.000000 16 H 5.491087 3.706574 2.126531 2.607793 3.478132 17 H 4.744433 2.471322 2.126531 2.607793 3.478132 16 17 16 H 0.000000 17 H 1.775531 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 -0.457258 1.232280 0.000000 2 6 0 -0.472979 -0.275990 0.000000 3 6 0 -0.472424 -0.986316 1.207083 4 6 0 -0.472424 -2.382389 1.208870 5 6 0 -0.472248 -3.082984 -0.000000 6 6 0 -0.472424 -2.382389 -1.208870 7 6 0 -0.472424 -0.986316 -1.207083 8 1 0 -0.475483 -0.442942 -2.149007 9 1 0 -0.476297 -2.921657 -2.152143 10 1 0 -0.475790 -4.169567 -0.000000 11 1 0 -0.476297 -2.921657 2.152143 12 1 0 -0.475483 -0.442942 2.149007 13 7 0 0.964268 1.709564 -0.000000 14 7 0 1.107485 2.933368 -0.000000 15 7 0 1.366090 4.047590 -0.000000 16 1 0 -0.966232 1.624875 -0.887766 17 1 0 -0.966232 1.624875 0.887766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5104936 0.6306258 0.5809634 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 450.6010290992 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.457258 1.232280 0.000000 2 C 2 1.9255 1.100 -0.472979 -0.275990 -0.000000 3 C 3 1.9255 1.100 -0.472424 -0.986316 1.207083 4 C 4 1.9255 1.100 -0.472424 -2.382389 1.208870 5 C 5 1.9255 1.100 -0.472248 -3.082984 -0.000000 6 C 6 1.9255 1.100 -0.472424 -2.382389 -1.208870 7 C 7 1.9255 1.100 -0.472424 -0.986316 -1.207083 8 H 8 1.4430 1.100 -0.475483 -0.442942 -2.149007 9 H 9 1.4430 1.100 -0.476297 -2.921657 -2.152143 10 H 10 1.4430 1.100 -0.475790 -4.169567 -0.000000 11 H 11 1.4430 1.100 -0.476297 -2.921657 2.152143 12 H 12 1.4430 1.100 -0.475483 -0.442942 2.149007 13 N 13 1.8300 1.100 0.964268 1.709564 0.000000 14 N 14 1.8300 1.100 1.107485 2.933368 -0.000000 15 N 15 1.8300 1.100 1.366090 4.047590 0.000000 16 H 16 1.4430 1.100 -0.966232 1.624875 -0.887766 17 H 17 1.4430 1.100 -0.966232 1.624875 0.887766 ------------------------------------------------------------------------------ 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-13362/557192/Gau-1645.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000251 Ang= -0.03 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 6.77D-15 for 318. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1243 309. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 318. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1524 244. Error on total polarization charges = 0.00738 SCF Done: E(RB3LYP) = -435.149458603 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000593 -0.000086470 -0.000017325 2 6 -0.000000062 0.000009100 0.000060959 3 6 -0.000041775 0.000003074 -0.000021423 4 6 0.000043633 0.000005628 -0.000043865 5 6 0.000000071 -0.000010315 0.000042971 6 6 -0.000043706 0.000005029 -0.000043865 7 6 0.000041729 0.000003647 -0.000021423 8 1 -0.000010371 -0.000005858 0.000012170 9 1 0.000016722 -0.000004895 0.000025882 10 1 0.000000039 -0.000005620 -0.000007226 11 1 -0.000016654 -0.000005123 0.000025882 12 1 0.000010451 -0.000005716 0.000012170 13 7 -0.000000659 0.000096172 0.000039032 14 7 0.000000395 -0.000057683 -0.000047399 15 7 -0.000000224 0.000032654 0.000001774 16 1 0.000001637 0.000013200 -0.000009156 17 1 -0.000001818 0.000013176 -0.000009156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096172 RMS 0.000030106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054383 RMS 0.000014859 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= -8.63D-07 DEPred=-6.92D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.35D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00374 0.00654 0.01502 0.02070 0.02106 Eigenvalues --- 0.02112 0.02125 0.02130 0.02133 0.02135 Eigenvalues --- 0.02160 0.04676 0.04819 0.06217 0.07021 Eigenvalues --- 0.11377 0.13602 0.13811 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.21974 0.22000 0.22006 Eigenvalues --- 0.23511 0.24998 0.25262 0.31798 0.31903 Eigenvalues --- 0.34121 0.34137 0.35095 0.35168 0.35194 Eigenvalues --- 0.35202 0.35672 0.41798 0.41827 0.45640 Eigenvalues --- 0.46050 0.46166 0.46282 0.91087 1.39020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.49408356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13590 -0.13590 Iteration 1 RMS(Cart)= 0.00036019 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.16D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85037 0.00004 -0.00003 0.00015 0.00012 2.85049 R2 2.83367 -0.00005 -0.00002 -0.00018 -0.00020 2.83346 R3 2.07122 0.00001 0.00003 0.00001 0.00001 2.07124 R4 2.07122 0.00001 0.00003 0.00002 0.00001 2.07124 R5 2.64670 -0.00001 -0.00004 -0.00002 -0.00005 2.64666 R6 2.64670 -0.00001 -0.00004 -0.00002 -0.00005 2.64666 R7 2.63820 -0.00000 -0.00001 -0.00000 -0.00001 2.63819 R8 2.05493 0.00000 -0.00004 0.00002 -0.00002 2.05491 R9 2.64035 0.00001 0.00008 0.00001 0.00008 2.64042 R10 2.05328 -0.00000 -0.00003 0.00000 -0.00003 2.05325 R11 2.64035 0.00001 0.00008 0.00001 0.00008 2.64042 R12 2.05336 -0.00001 0.00000 -0.00002 -0.00002 2.05333 R13 2.63820 -0.00000 -0.00001 -0.00000 -0.00001 2.63819 R14 2.05328 -0.00000 -0.00003 0.00000 -0.00003 2.05325 R15 2.05493 0.00000 -0.00004 0.00002 -0.00002 2.05491 R16 2.32844 0.00005 -0.00001 0.00006 0.00005 2.32848 R17 2.16154 -0.00001 0.00000 -0.00001 -0.00001 2.16154 A1 1.90515 0.00003 0.00004 0.00016 0.00020 1.90534 A2 1.93193 -0.00000 -0.00005 0.00003 -0.00001 1.93192 A3 1.93193 -0.00000 -0.00005 0.00003 -0.00001 1.93192 A4 1.90309 -0.00001 0.00006 -0.00003 0.00003 1.90312 A5 1.90309 -0.00001 0.00006 -0.00003 0.00003 1.90312 A6 1.88821 -0.00001 -0.00007 -0.00015 -0.00024 1.88797 A7 2.10265 -0.00000 -0.00002 0.00001 -0.00001 2.10264 A8 2.10265 -0.00000 -0.00002 0.00001 -0.00001 2.10264 A9 2.07780 0.00000 0.00004 -0.00001 0.00002 2.07783 A10 2.10397 0.00000 0.00000 0.00002 0.00002 2.10399 A11 2.08645 0.00001 0.00007 0.00008 0.00013 2.08658 A12 2.09276 -0.00002 -0.00008 -0.00010 -0.00014 2.09261 A13 2.09476 -0.00000 -0.00002 -0.00001 -0.00002 2.09474 A14 2.09142 0.00003 0.00010 0.00019 0.00027 2.09169 A15 2.09700 -0.00003 -0.00009 -0.00019 -0.00025 2.09675 A16 2.09111 -0.00001 -0.00002 -0.00001 -0.00002 2.09109 A17 2.09604 0.00000 0.00001 0.00001 0.00001 2.09605 A18 2.09604 0.00000 0.00001 0.00001 0.00001 2.09605 A19 2.09476 -0.00000 -0.00002 -0.00001 -0.00002 2.09474 A20 2.09700 -0.00003 -0.00009 -0.00019 -0.00025 2.09675 A21 2.09142 0.00003 0.00010 0.00019 0.00027 2.09169 A22 2.10397 0.00000 0.00000 0.00002 0.00002 2.10399 A23 2.08645 0.00001 0.00007 0.00008 0.00013 2.08658 A24 2.09276 -0.00002 -0.00008 -0.00010 -0.00014 2.09261 A25 2.01122 0.00002 -0.00005 0.00009 0.00004 2.01126 A26 3.24182 -0.00005 0.00006 -0.00117 -0.00100 3.24082 A27 3.20480 -0.00002 0.00004 -0.00044 -0.00069 3.20411 D1 1.56420 0.00000 0.00004 -0.00000 0.00004 1.56424 D2 -1.56420 -0.00000 -0.00004 0.00000 -0.00004 -1.56424 D3 -2.62418 0.00001 0.00011 0.00007 0.00020 -2.62398 D4 0.53060 0.00001 0.00004 0.00008 0.00011 0.53072 D5 -0.53060 -0.00001 -0.00004 -0.00008 -0.00011 -0.53072 D6 2.62418 -0.00001 -0.00011 -0.00007 -0.00020 2.62398 D7 3.14159 0.00000 0.00000 0.00003 0.00000 3.14159 D8 1.02912 -0.00001 -0.00001 -0.00008 -0.00013 1.02899 D9 -1.02912 0.00001 0.00001 0.00014 0.00013 -1.02899 D10 -3.12950 -0.00000 -0.00009 -0.00001 -0.00010 -3.12960 D11 0.01579 -0.00000 -0.00007 -0.00014 -0.00024 0.01555 D12 -0.00091 -0.00000 -0.00002 -0.00001 -0.00002 -0.00093 D13 -3.13881 -0.00000 -0.00000 -0.00014 -0.00016 -3.13897 D14 3.12950 0.00000 0.00009 0.00001 0.00010 3.12960 D15 -0.01579 0.00000 0.00007 0.00014 0.00024 -0.01555 D16 0.00091 0.00000 0.00002 0.00001 0.00002 0.00093 D17 3.13881 0.00000 0.00000 0.00014 0.00016 3.13897 D18 0.00061 0.00000 -0.00002 0.00006 0.00004 0.00065 D19 -3.13702 -0.00000 0.00006 -0.00010 -0.00007 -3.13709 D20 3.13849 0.00000 -0.00004 0.00020 0.00018 3.13868 D21 0.00086 0.00000 0.00005 0.00003 0.00008 0.00094 D22 -0.00029 -0.00000 0.00006 -0.00011 -0.00006 -0.00035 D23 -3.13782 -0.00000 0.00006 -0.00011 -0.00005 -3.13787 D24 3.13733 0.00000 -0.00002 0.00005 0.00005 3.13737 D25 -0.00021 0.00000 -0.00002 0.00006 0.00006 -0.00015 D26 0.00029 0.00000 -0.00006 0.00011 0.00006 0.00035 D27 -3.13733 -0.00000 0.00002 -0.00005 -0.00005 -3.13737 D28 3.13782 0.00000 -0.00006 0.00011 0.00005 3.13787 D29 0.00021 -0.00000 0.00002 -0.00006 -0.00006 0.00015 D30 -0.00061 -0.00000 0.00002 -0.00006 -0.00004 -0.00065 D31 -3.13849 -0.00000 0.00004 -0.00020 -0.00018 -3.13868 D32 3.13702 0.00000 -0.00006 0.00010 0.00007 3.13709 D33 -0.00086 -0.00000 -0.00005 -0.00003 -0.00008 -0.00094 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002165 0.001800 NO RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-7.122200D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 -0.000976 0.000144 2 6 0 0.000007 -0.001068 1.508558 3 6 0 1.207103 -0.000745 2.218812 4 6 0 1.209030 -0.015250 3.614806 5 6 0 0.000213 -0.031038 4.315393 6 6 0 -1.208707 -0.031827 3.614806 7 6 0 -1.206979 -0.017297 2.218812 8 1 0 -2.148992 -0.015189 1.675610 9 1 0 -2.151804 -0.040103 4.154301 10 1 0 0.000266 -0.038840 5.401943 11 1 0 2.152152 -0.010594 4.154301 12 1 0 2.148998 0.014279 1.675610 13 7 0 0.009717 -1.417189 -0.492260 14 7 0 0.010609 -1.547381 -1.717542 15 7 0 0.012292 -1.792861 -2.834725 16 1 0 -0.891184 0.506131 -0.387089 17 1 0 0.884160 0.518303 -0.387089 --------------------------------------------------------------------- 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 1.396071 0.000000 5 C 4.315354 2.806995 2.419329 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 2.419329 8 H 2.724993 2.155529 3.399801 3.877731 3.404084 9 H 4.678551 3.410539 3.876844 3.403951 2.158057 10 H 5.401932 3.893569 3.404442 2.157666 1.086578 11 H 4.678551 3.410539 2.153911 1.086533 2.158057 12 H 2.724993 2.155529 1.087410 2.155201 3.404084 13 N 1.499405 2.451278 3.284807 4.502419 5.003502 14 N 2.311261 3.577557 4.395289 5.676053 6.220588 15 N 3.353727 4.698380 5.493404 6.796214 7.363990 16 H 1.096051 2.155214 3.383851 4.549495 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 1.396071 0.000000 8 H 2.155201 1.087410 0.000000 9 H 1.086533 2.153911 2.478818 0.000000 10 H 2.157666 3.404442 4.301793 2.487573 0.000000 11 H 3.403951 3.876844 4.964249 4.304057 2.487573 12 H 3.877731 3.399801 4.298091 4.964249 4.301793 13 N 4.502419 3.284807 3.365306 5.306512 6.053227 14 N 5.676053 4.395289 4.304065 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 4.549495 3.383851 3.706663 5.491186 5.882565 11 12 13 14 15 11 H 0.000000 12 H 2.478818 0.000000 13 N 5.306512 3.365306 0.000000 14 N 6.436339 4.304065 1.232180 0.000000 15 N 7.523427 5.307955 2.372400 1.143836 0.000000 16 H 5.491186 3.706663 2.126462 2.607728 3.477435 17 H 4.744656 2.471555 2.126462 2.607728 3.477435 16 17 16 H 0.000000 17 H 1.775385 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): 4.5112752 0.6305922 0.5809221 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 450.5978605903 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/557192/Gau-1645.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 4.88D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1522 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 657. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1195 313. Error on total polarization charges = 0.00738 SCF Done: E(RB3LYP) = -435.149458658 A.U. after 8 cycles NFock= 8 Conv=0.19D-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 0.000000143 -0.000020928 -0.000013676 2 6 -0.000000008 0.000001226 0.000000419 3 6 -0.000004775 -0.000003659 0.000009589 4 6 -0.000019436 -0.000003336 0.000002693 5 6 0.000000007 -0.000001036 -0.000014682 6 6 0.000019480 -0.000003069 0.000002693 7 6 0.000004825 -0.000003593 0.000009589 8 1 -0.000009087 0.000001647 -0.000006622 9 1 -0.000007183 -0.000003183 0.000003653 10 1 0.000000036 -0.000005191 -0.000000717 11 1 0.000007226 -0.000003084 0.000003653 12 1 0.000009064 0.000001772 -0.000006622 13 7 0.000000230 -0.000033479 -0.000017014 14 7 -0.000000708 0.000103268 0.000004713 15 7 0.000000255 -0.000037245 0.000022761 16 1 -0.000009538 0.000004880 -0.000000214 17 1 0.000009470 0.000005010 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103268 RMS 0.000018020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091185 RMS 0.000013023 Search for a local minimum. Step number 3 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 3 DE= -5.48D-08 DEPred=-7.12D-08 R= 7.70D-01 Trust test= 7.70D-01 RLast= 1.56D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00374 0.00654 0.01496 0.02013 0.02106 Eigenvalues --- 0.02108 0.02125 0.02129 0.02133 0.02135 Eigenvalues --- 0.02162 0.04394 0.06125 0.06215 0.09572 Eigenvalues --- 0.11383 0.13223 0.13812 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.21887 0.22000 0.22011 Eigenvalues --- 0.23524 0.24998 0.25669 0.30396 0.32004 Eigenvalues --- 0.34106 0.34137 0.35095 0.35165 0.35202 Eigenvalues --- 0.35202 0.35797 0.41798 0.42531 0.45640 Eigenvalues --- 0.46166 0.46221 0.46285 0.92125 1.39070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-9.29305303D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.52048 0.60511 -0.12559 Iteration 1 RMS(Cart)= 0.00015437 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.83D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85049 0.00000 -0.00008 0.00010 0.00002 2.85051 R2 2.83346 -0.00002 0.00007 -0.00012 -0.00005 2.83342 R3 2.07124 0.00001 0.00002 0.00000 0.00003 2.07127 R4 2.07124 0.00001 0.00002 0.00000 0.00003 2.07127 R5 2.64666 0.00000 -0.00002 0.00001 -0.00001 2.64665 R6 2.64666 0.00000 -0.00002 0.00001 -0.00001 2.64665 R7 2.63819 -0.00000 -0.00000 0.00000 -0.00000 2.63819 R8 2.05491 0.00001 -0.00002 0.00005 0.00002 2.05493 R9 2.64042 -0.00001 0.00004 -0.00005 -0.00001 2.64041 R10 2.05325 0.00001 -0.00001 0.00003 0.00002 2.05327 R11 2.64042 -0.00001 0.00004 -0.00005 -0.00001 2.64041 R12 2.05333 -0.00000 0.00001 -0.00002 -0.00000 2.05333 R13 2.63819 -0.00000 -0.00000 0.00000 -0.00000 2.63819 R14 2.05325 0.00001 -0.00001 0.00003 0.00002 2.05327 R15 2.05491 0.00001 -0.00002 0.00005 0.00002 2.05493 R16 2.32848 -0.00004 -0.00003 0.00002 -0.00001 2.32847 R17 2.16154 -0.00001 0.00000 -0.00001 -0.00001 2.16153 A1 1.90534 -0.00000 -0.00006 0.00006 0.00000 1.90534 A2 1.93192 -0.00000 -0.00004 0.00004 -0.00000 1.93192 A3 1.93192 -0.00000 -0.00004 0.00004 -0.00000 1.93192 A4 1.90312 0.00000 0.00005 -0.00006 -0.00001 1.90311 A5 1.90312 0.00000 0.00005 -0.00006 -0.00001 1.90311 A6 1.88797 0.00000 0.00005 -0.00003 0.00002 1.88799 A7 2.10264 0.00000 -0.00001 0.00001 0.00000 2.10264 A8 2.10264 0.00000 -0.00001 0.00001 0.00000 2.10264 A9 2.07783 -0.00000 0.00003 -0.00003 -0.00000 2.07783 A10 2.10399 -0.00000 -0.00000 0.00000 -0.00000 2.10399 A11 2.08658 -0.00000 0.00001 0.00000 0.00002 2.08659 A12 2.09261 0.00000 -0.00000 -0.00001 -0.00002 2.09260 A13 2.09474 0.00000 -0.00001 0.00001 -0.00000 2.09474 A14 2.09169 -0.00000 -0.00003 0.00005 0.00003 2.09172 A15 2.09675 0.00000 0.00004 -0.00006 -0.00002 2.09672 A16 2.09109 0.00000 -0.00001 0.00001 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 -0.00001 0.00001 -0.00000 2.09474 A20 2.09675 0.00000 0.00004 -0.00006 -0.00002 2.09672 A21 2.09169 -0.00000 -0.00003 0.00005 0.00003 2.09172 A22 2.10399 -0.00000 -0.00000 0.00000 -0.00000 2.10399 A23 2.08658 -0.00000 0.00001 0.00000 0.00002 2.08659 A24 2.09261 0.00000 -0.00000 -0.00001 -0.00002 2.09260 A25 2.01126 -0.00002 -0.00006 0.00004 -0.00002 2.01124 A26 3.24082 0.00009 0.00054 0.00017 0.00069 3.24151 A27 3.20411 0.00003 0.00037 0.00006 0.00048 3.20459 D1 1.56424 -0.00000 0.00001 -0.00002 -0.00001 1.56423 D2 -1.56424 0.00000 -0.00001 0.00002 0.00001 -1.56423 D3 -2.62398 -0.00000 0.00001 -0.00003 -0.00003 -2.62400 D4 0.53072 -0.00000 -0.00002 0.00002 -0.00000 0.53072 D5 -0.53072 0.00000 0.00002 -0.00002 0.00000 -0.53072 D6 2.62398 0.00000 -0.00001 0.00003 0.00003 2.62400 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D8 1.02899 0.00000 0.00006 -0.00005 0.00001 1.02900 D9 -1.02899 -0.00000 -0.00006 0.00005 -0.00001 -1.02900 D10 -3.12960 -0.00000 -0.00004 0.00004 0.00001 -3.12959 D11 0.01555 0.00000 0.00005 -0.00002 0.00003 0.01558 D12 -0.00093 -0.00000 -0.00001 -0.00000 -0.00002 -0.00094 D13 -3.13897 0.00000 0.00008 -0.00007 0.00001 -3.13896 D14 3.12960 0.00000 0.00004 -0.00004 -0.00001 3.12959 D15 -0.01555 -0.00000 -0.00005 0.00002 -0.00003 -0.01558 D16 0.00093 0.00000 0.00001 0.00000 0.00002 0.00094 D17 3.13897 -0.00000 -0.00008 0.00007 -0.00001 3.13896 D18 0.00065 0.00000 -0.00004 0.00005 0.00001 0.00066 D19 -3.13709 0.00000 0.00009 -0.00009 0.00001 -3.13708 D20 3.13868 -0.00000 -0.00013 0.00012 -0.00002 3.13866 D21 0.00094 -0.00000 0.00001 -0.00002 -0.00001 0.00092 D22 -0.00035 0.00000 0.00009 -0.00009 -0.00000 -0.00035 D23 -3.13787 0.00000 0.00008 -0.00010 -0.00002 -3.13789 D24 3.13737 0.00000 -0.00004 0.00004 -0.00000 3.13737 D25 -0.00015 -0.00000 -0.00005 0.00004 -0.00002 -0.00016 D26 0.00035 -0.00000 -0.00009 0.00009 0.00000 0.00035 D27 -3.13737 -0.00000 0.00004 -0.00004 0.00000 -3.13737 D28 3.13787 -0.00000 -0.00008 0.00010 0.00002 3.13789 D29 0.00015 0.00000 0.00005 -0.00004 0.00002 0.00016 D30 -0.00065 -0.00000 0.00004 -0.00005 -0.00001 -0.00066 D31 -3.13868 0.00000 0.00013 -0.00012 0.00002 -3.13866 D32 3.13709 -0.00000 -0.00009 0.00009 -0.00001 3.13708 D33 -0.00094 0.00000 -0.00001 0.00002 0.00001 -0.00092 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-4.492221D-08 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) 1.4005 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4005 -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) 1.2322 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1438 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.1681 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.691 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.691 -DE/DX = 0.0 ! ! A4 A(13,1,16) 109.0407 -DE/DX = 0.0 ! ! A5 A(13,1,17) 109.0407 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.1725 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4726 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4726 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0507 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5497 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.552 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.898 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0198 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.845 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1348 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8104 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0946 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0946 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0198 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1348 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.845 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5497 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.552 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.898 -DE/DX = 0.0 ! ! A25 A(1,13,14) 115.237 -DE/DX = 0.0 ! ! A26 L(13,14,15,16,-1) 185.6854 -DE/DX = 0.0001 ! ! A27 L(13,14,15,16,-2) 183.5818 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 89.6246 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -89.6246 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -150.3429 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 30.4079 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -30.4079 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 150.3429 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -180.0 -DE/DX = 0.0 ! ! D8 D(16,1,13,14) 58.9567 -DE/DX = 0.0 ! ! D9 D(17,1,13,14) -58.9567 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.3128 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) 0.8907 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -0.053 -DE/DX = 0.0 ! ! D13 D(7,2,3,12) -179.8496 -DE/DX = 0.0 ! ! D14 D(1,2,7,6) 179.3128 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) -0.8907 -DE/DX = 0.0 ! ! D16 D(3,2,7,6) 0.053 -DE/DX = 0.0 ! ! D17 D(3,2,7,8) 179.8496 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) 0.037 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -179.7421 -DE/DX = 0.0 ! ! D20 D(12,3,4,5) 179.8329 -DE/DX = 0.0 ! ! D21 D(12,3,4,11) 0.0538 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -0.0202 -DE/DX = 0.0 ! ! D23 D(3,4,5,10) -179.7868 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 179.7582 -DE/DX = 0.0 ! ! D25 D(11,4,5,10) -0.0084 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0202 -DE/DX = 0.0 ! ! D27 D(4,5,6,9) -179.7582 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 179.7868 -DE/DX = 0.0 ! ! D29 D(10,5,6,9) 0.0084 -DE/DX = 0.0 ! ! D30 D(5,6,7,2) -0.037 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -179.8329 -DE/DX = 0.0 ! ! D32 D(9,6,7,2) 179.7421 -DE/DX = 0.0 ! ! D33 D(9,6,7,8) -0.0538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 -0.000976 0.000144 2 6 0 0.000007 -0.001068 1.508558 3 6 0 1.207103 -0.000745 2.218812 4 6 0 1.209030 -0.015250 3.614806 5 6 0 0.000213 -0.031038 4.315393 6 6 0 -1.208707 -0.031827 3.614806 7 6 0 -1.206979 -0.017297 2.218812 8 1 0 -2.148992 -0.015189 1.675610 9 1 0 -2.151804 -0.040103 4.154301 10 1 0 0.000266 -0.038840 5.401943 11 1 0 2.152152 -0.010594 4.154301 12 1 0 2.148998 0.014279 1.675610 13 7 0 0.009717 -1.417189 -0.492260 14 7 0 0.010609 -1.547381 -1.717542 15 7 0 0.012292 -1.792861 -2.834725 16 1 0 -0.891184 0.506131 -0.387089 17 1 0 0.884160 0.518303 -0.387089 --------------------------------------------------------------------- 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 1.396071 0.000000 5 C 4.315354 2.806995 2.419329 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 2.419329 8 H 2.724993 2.155529 3.399801 3.877731 3.404084 9 H 4.678551 3.410539 3.876844 3.403951 2.158057 10 H 5.401932 3.893569 3.404442 2.157666 1.086578 11 H 4.678551 3.410539 2.153911 1.086533 2.158057 12 H 2.724993 2.155529 1.087410 2.155201 3.404084 13 N 1.499405 2.451278 3.284807 4.502419 5.003502 14 N 2.311261 3.577557 4.395289 5.676053 6.220588 15 N 3.353727 4.698380 5.493404 6.796214 7.363990 16 H 1.096051 2.155214 3.383851 4.549495 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 1.396071 0.000000 8 H 2.155201 1.087410 0.000000 9 H 1.086533 2.153911 2.478818 0.000000 10 H 2.157666 3.404442 4.301793 2.487573 0.000000 11 H 3.403951 3.876844 4.964249 4.304057 2.487573 12 H 3.877731 3.399801 4.298091 4.964249 4.301793 13 N 4.502419 3.284807 3.365306 5.306512 6.053227 14 N 5.676053 4.395289 4.304065 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 4.549495 3.383851 3.706663 5.491186 5.882565 11 12 13 14 15 11 H 0.000000 12 H 2.478818 0.000000 13 N 5.306512 3.365306 0.000000 14 N 6.436339 4.304065 1.232180 0.000000 15 N 7.523427 5.307955 2.372400 1.143836 0.000000 16 H 5.491186 3.706663 2.126462 2.607728 3.477435 17 H 4.744656 2.471555 2.126462 2.607728 3.477435 16 17 16 H 0.000000 17 H 1.775385 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): 4.5112752 0.6305922 0.5809221 ********************************************************************** 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 -- -14.51508 -14.40790 -14.38417 -10.24044 -10.20321 Alpha occ. eigenvalues -- -10.19476 -10.19475 -10.19434 -10.19376 -10.19353 Alpha occ. eigenvalues -- -1.14033 -0.98109 -0.86086 -0.78658 -0.74801 Alpha occ. eigenvalues -- -0.70837 -0.60941 -0.59565 -0.54450 -0.52364 Alpha occ. eigenvalues -- -0.51558 -0.50061 -0.46538 -0.46118 -0.45209 Alpha occ. eigenvalues -- -0.42360 -0.41294 -0.40692 -0.36726 -0.34865 Alpha occ. eigenvalues -- -0.34441 -0.30720 -0.25970 -0.25397 -0.25246 Alpha virt. eigenvalues -- -0.03389 -0.00855 -0.00811 0.01392 0.09264 Alpha virt. eigenvalues -- 0.11843 0.13594 0.14508 0.16778 0.17610 Alpha virt. eigenvalues -- 0.18803 0.19115 0.19556 0.23546 0.25586 Alpha virt. eigenvalues -- 0.30382 0.31736 0.33381 0.33943 0.45011 Alpha virt. eigenvalues -- 0.45783 0.49396 0.51262 0.52261 0.54604 Alpha virt. eigenvalues -- 0.54809 0.55215 0.57449 0.58977 0.59167 Alpha virt. eigenvalues -- 0.60115 0.60788 0.61547 0.62439 0.62925 Alpha virt. eigenvalues -- 0.65523 0.65540 0.66061 0.71336 0.73217 Alpha virt. eigenvalues -- 0.73673 0.75484 0.81294 0.81451 0.82691 Alpha virt. eigenvalues -- 0.83988 0.84032 0.86611 0.87638 0.90554 Alpha virt. eigenvalues -- 0.90608 0.91205 0.93767 0.94949 0.95090 Alpha virt. eigenvalues -- 1.00365 1.01436 1.05753 1.10964 1.11698 Alpha virt. eigenvalues -- 1.15751 1.17332 1.25121 1.25382 1.31525 Alpha virt. eigenvalues -- 1.38861 1.39542 1.40897 1.42830 1.43113 Alpha virt. eigenvalues -- 1.46629 1.46643 1.47791 1.48868 1.49466 Alpha virt. eigenvalues -- 1.50795 1.57590 1.63860 1.72968 1.79405 Alpha virt. eigenvalues -- 1.79727 1.82423 1.84240 1.89386 1.89958 Alpha virt. eigenvalues -- 1.91971 1.96894 1.97250 2.02522 2.04317 Alpha virt. eigenvalues -- 2.06088 2.06464 2.07443 2.13580 2.13830 Alpha virt. eigenvalues -- 2.15522 2.20528 2.24431 2.27506 2.30271 Alpha virt. eigenvalues -- 2.31498 2.36649 2.39317 2.45049 2.55942 Alpha virt. eigenvalues -- 2.56835 2.60268 2.65302 2.70612 2.72105 Alpha virt. eigenvalues -- 2.73194 2.75982 2.75986 2.86065 2.90034 Alpha virt. eigenvalues -- 3.04922 3.05721 3.10447 3.40368 3.52190 Alpha virt. eigenvalues -- 3.72117 4.08627 4.10990 4.13472 4.16594 Alpha virt. eigenvalues -- 4.32295 4.32376 4.41928 4.70104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092660 0.360103 -0.054783 0.006389 0.000329 0.006389 2 C 0.360103 4.683686 0.541106 -0.022873 -0.033759 -0.022873 3 C -0.054783 0.541106 4.965781 0.523333 -0.037443 -0.045830 4 C 0.006389 -0.022873 0.523333 4.885884 0.545191 -0.028227 5 C 0.000329 -0.033759 -0.037443 0.545191 4.869509 0.545191 6 C 0.006389 -0.022873 -0.045830 -0.028227 0.545191 4.885884 7 C -0.054783 0.541106 -0.043416 -0.045830 -0.037443 0.523333 8 H -0.008834 -0.044064 0.005663 0.000294 0.004643 -0.042871 9 H -0.000177 0.003673 0.000784 0.004376 -0.041572 0.360712 10 H 0.000006 0.000626 0.004587 -0.041765 0.362598 -0.041765 11 H -0.000177 0.003673 -0.038472 0.360712 -0.041572 0.004376 12 H -0.008834 -0.044064 0.359686 -0.042871 0.004643 0.000294 13 N 0.207088 -0.057579 0.001471 -0.000079 0.000018 -0.000079 14 N -0.038938 0.002708 0.000082 0.000003 -0.000000 0.000003 15 N -0.000413 -0.000188 -0.000003 -0.000000 -0.000000 -0.000000 16 H 0.355168 -0.026195 0.004892 -0.000178 0.000008 0.000041 17 H 0.355168 -0.026195 -0.006912 0.000041 0.000008 -0.000178 7 8 9 10 11 12 1 C -0.054783 -0.008834 -0.000177 0.000006 -0.000177 -0.008834 2 C 0.541106 -0.044064 0.003673 0.000626 0.003673 -0.044064 3 C -0.043416 0.005663 0.000784 0.004587 -0.038472 0.359686 4 C -0.045830 0.000294 0.004376 -0.041765 0.360712 -0.042871 5 C -0.037443 0.004643 -0.041572 0.362598 -0.041572 0.004643 6 C 0.523333 -0.042871 0.360712 -0.041765 0.004376 0.000294 7 C 4.965781 0.359686 -0.038472 0.004587 0.000784 0.005663 8 H 0.359686 0.576374 -0.005157 -0.000165 0.000016 -0.000161 9 H -0.038472 -0.005157 0.570643 -0.005177 -0.000172 0.000016 10 H 0.004587 -0.000165 -0.005177 0.571763 -0.005177 -0.000165 11 H 0.000784 0.000016 -0.000172 -0.005177 0.570643 -0.005157 12 H 0.005663 -0.000161 0.000016 -0.000165 -0.005157 0.576374 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 -0.006912 0.004755 -0.000005 -0.000000 0.000003 0.000091 17 H 0.004892 0.000091 0.000003 -0.000000 -0.000005 0.004755 13 14 15 16 17 1 C 0.207088 -0.038938 -0.000413 0.355168 0.355168 2 C -0.057579 0.002708 -0.000188 -0.026195 -0.026195 3 C 0.001471 0.000082 -0.000003 0.004892 -0.006912 4 C -0.000079 0.000003 -0.000000 -0.000178 0.000041 5 C 0.000018 -0.000000 -0.000000 0.000008 0.000008 6 C -0.000079 0.000003 -0.000000 0.000041 -0.000178 7 C 0.001471 0.000082 -0.000003 -0.006912 0.004892 8 H 0.000597 -0.000055 -0.000000 0.004755 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 0.004755 13 N 7.151033 0.299503 -0.116048 -0.040877 -0.040877 14 N 0.299503 5.690231 0.610209 -0.005551 -0.005551 15 N -0.116048 0.610209 6.801051 0.001845 0.001845 16 H -0.040877 -0.005551 0.001845 0.563914 -0.037589 17 H -0.040877 -0.005551 0.001845 -0.037589 0.563914 Mulliken charges: 1 1 C -0.216361 2 C 0.141110 3 C -0.180526 4 C -0.144401 5 C -0.140350 6 C -0.144401 7 C -0.180526 8 H 0.149189 9 H 0.150524 10 H 0.150044 11 H 0.150524 12 H 0.149189 13 N -0.406237 14 N 0.447331 15 N -0.298293 16 H 0.186592 17 H 0.186592 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156822 2 C 0.141110 3 C -0.031337 4 C 0.006123 5 C 0.009694 6 C 0.006123 7 C -0.031337 13 N -0.406237 14 N 0.447331 15 N -0.298293 Electronic spatial extent (au): = 1835.0507 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3729 Y= -1.9916 Z= -0.0000 Tot= 3.0980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8036 YY= -61.6424 ZZ= -51.4700 XY= -5.4998 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4983 YY= -3.3371 ZZ= 6.8354 XY= -5.4998 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1209 YYY= -71.7736 ZZZ= -0.0000 XYY= -23.4782 XXY= 4.6936 XXZ= -0.0000 XZZ= -1.7957 YZZ= -2.5938 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -254.5713 YYYY= -2069.2489 ZZZZ= -286.7114 XXXY= -252.6446 XXXZ= 0.0000 YYYX= -328.8242 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -394.6148 XXZZ= -97.6986 YYZZ= -340.5055 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -76.9568 N-N= 4.505978605903D+02 E-N=-1.910916944332D+03 KE= 4.309477543840D+02 Symmetry A' KE= 3.419083488072D+02 Symmetry A" KE= 8.903940557675D+01 B after Tr= 0.000002 -0.000310 0.000310 Rot= 1.000000 0.000069 0.000000 -0.000000 Ang= 0.01 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=1.50841366 B2=1.40054999 B3=1.39607092 B4=1.39725116 B5=1.39725116 B6=1.40054999 B7=1.08741036 B8=1.08653345 B9=1.08657787 B10=1.08653345 B11=1.08741036 B12=1.49940504 B13=1.23218029 B14=1.1438358 B15=1.09605061 B16=1.09605061 A1=120.47255648 A2=120.54966271 A3=120.01978646 A4=119.81037051 A5=119.05070662 A6=119.55204568 A7=119.84501282 A8=120.09460854 A9=120.13483078 A10=119.89797947 A11=109.16813814 A12=115.23696361 A13=150.39615504 A14=110.69096102 A15=110.69096102 D1=-179.31276945 D2=0.03700474 D3=-0.02016767 D4=-0.05302497 D5=179.84957624 D6=179.74205128 D7=-179.78679016 D8=179.75824242 D9=179.83285344 D10=89.62458196 D11=180. D12=180. D13=-150.34291186 D14=-30.40792422 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C7H7N3\BESSELMAN\21-Jan-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=dimethylsulfoxide) Ge om=Connectivity\\C7H7N3 benzyl azide in DMSO C1\\0,1\C,0.0000066924,-0 .0009760119,0.0001439932\C,0.0000073264,-0.0010684124,1.5085576472\C,1 .2071026163,-0.0007450653,2.2188119169\C,1.2090302158,-0.0152503284,3. 6148061459\C,0.0002128084,-0.031038071,4.3153930655\C,-1.2087074354,-0 .0318270725,3.6148061467\C,-1.2069789136,-0.0172967419,2.2188119177\H, -2.1489920353,-0.0151894363,1.6756101871\H,-2.1518041198,-0.0401032049 ,4.1543013575\H,0.0002662982,-0.038839585,5.4019429299\H,2.1521517188, -0.0105939756,4.1543013562\H,2.1489982805,0.0142788915,1.6756101858\N, 0.0097166806,-1.4171892484,-0.4922595653\N,0.0106093143,-1.5473809738, -1.7175422212\N,0.0122923997,-1.7928610145,-2.8347248645\H,-0.89118361 84,0.5061307622,-0.387089133\H,0.8841597898,0.5183030561,-0.3870891335 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-435.1494587\RMSD=1.853e-09\R MSF=1.802e-05\Dipole=-0.0063446,0.925369,0.7932237\Quadrupole=5.081571 9,-2.515459,-2.5661129,0.05209,0.0280368,-4.0892028\PG=CS [SG(C3H1N3), X(C4H6)]\\@ The archive entry for this job was punched. THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 8 minutes 41.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 46.3 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 10:26:13 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-13362/557192/Gau-1645.chk" ------------------------------ C7H7N3 benzyl azide in DMSO C1 ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000066924,-0.0009760119,0.0001439932 C,0,0.0000073264,-0.0010684124,1.5085576472 C,0,1.2071026163,-0.0007450653,2.2188119169 C,0,1.2090302158,-0.0152503284,3.6148061459 C,0,0.0002128084,-0.031038071,4.3153930655 C,0,-1.2087074354,-0.0318270725,3.6148061467 C,0,-1.2069789136,-0.0172967419,2.2188119177 H,0,-2.1489920353,-0.0151894363,1.6756101871 H,0,-2.1518041198,-0.0401032049,4.1543013575 H,0,0.0002662982,-0.038839585,5.4019429299 H,0,2.1521517188,-0.0105939756,4.1543013562 H,0,2.1489982805,0.0142788915,1.6756101858 N,0,0.0097166806,-1.4171892484,-0.4922595653 N,0,0.0106093143,-1.5473809738,-1.7175422212 N,0,0.0122923997,-1.7928610145,-2.8347248645 H,0,-0.8911836184,0.5061307622,-0.387089133 H,0,0.8841597898,0.5183030561,-0.3870891335 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) 1.4005 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4005 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) 1.2322 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1438 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.1681 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.691 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.691 calculate D2E/DX2 analytically ! ! A4 A(13,1,16) 109.0407 calculate D2E/DX2 analytically ! ! A5 A(13,1,17) 109.0407 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.1725 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4726 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4726 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.0507 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5497 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.552 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.898 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0198 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.845 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1348 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8104 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.0946 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.0946 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0198 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1348 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.845 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.5497 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.552 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.898 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 115.237 calculate D2E/DX2 analytically ! ! A26 L(13,14,15,16,-1) 185.6854 calculate D2E/DX2 analytically ! ! A27 L(13,14,15,16,-2) 183.5818 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 89.6246 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -89.6246 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -150.3429 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) 30.4079 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -30.4079 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) 150.3429 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 180.0 calculate D2E/DX2 analytically ! ! D8 D(16,1,13,14) 58.9567 calculate D2E/DX2 analytically ! ! D9 D(17,1,13,14) -58.9567 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.3128 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,12) 0.8907 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -0.053 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,12) -179.8496 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,6) 179.3128 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,8) -0.8907 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,6) 0.053 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,8) 179.8496 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,5) 0.037 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -179.7421 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,5) 179.8329 calculate D2E/DX2 analytically ! ! D21 D(12,3,4,11) 0.0538 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) -0.0202 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,10) -179.7868 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 179.7582 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,10) -0.0084 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 0.0202 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,9) -179.7582 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,7) 179.7868 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,9) 0.0084 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,2) -0.037 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -179.8329 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,2) 179.7421 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,8) -0.0538 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 0.000007 -0.000976 0.000144 2 6 0 0.000007 -0.001068 1.508558 3 6 0 1.207103 -0.000745 2.218812 4 6 0 1.209030 -0.015250 3.614806 5 6 0 0.000213 -0.031038 4.315393 6 6 0 -1.208707 -0.031827 3.614806 7 6 0 -1.206979 -0.017297 2.218812 8 1 0 -2.148992 -0.015189 1.675610 9 1 0 -2.151804 -0.040103 4.154301 10 1 0 0.000266 -0.038840 5.401943 11 1 0 2.152152 -0.010594 4.154301 12 1 0 2.148998 0.014279 1.675610 13 7 0 0.009717 -1.417189 -0.492260 14 7 0 0.010609 -1.547381 -1.717542 15 7 0 0.012292 -1.792861 -2.834725 16 1 0 -0.891184 0.506131 -0.387089 17 1 0 0.884160 0.518303 -0.387089 --------------------------------------------------------------------- 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 1.396071 0.000000 5 C 4.315354 2.806995 2.419329 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 2.419329 8 H 2.724993 2.155529 3.399801 3.877731 3.404084 9 H 4.678551 3.410539 3.876844 3.403951 2.158057 10 H 5.401932 3.893569 3.404442 2.157666 1.086578 11 H 4.678551 3.410539 2.153911 1.086533 2.158057 12 H 2.724993 2.155529 1.087410 2.155201 3.404084 13 N 1.499405 2.451278 3.284807 4.502419 5.003502 14 N 2.311261 3.577557 4.395289 5.676053 6.220588 15 N 3.353727 4.698380 5.493404 6.796214 7.363990 16 H 1.096051 2.155214 3.383851 4.549495 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 1.396071 0.000000 8 H 2.155201 1.087410 0.000000 9 H 1.086533 2.153911 2.478818 0.000000 10 H 2.157666 3.404442 4.301793 2.487573 0.000000 11 H 3.403951 3.876844 4.964249 4.304057 2.487573 12 H 3.877731 3.399801 4.298091 4.964249 4.301793 13 N 4.502419 3.284807 3.365306 5.306512 6.053227 14 N 5.676053 4.395289 4.304065 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 4.549495 3.383851 3.706663 5.491186 5.882565 11 12 13 14 15 11 H 0.000000 12 H 2.478818 0.000000 13 N 5.306512 3.365306 0.000000 14 N 6.436339 4.304065 1.232180 0.000000 15 N 7.523427 5.307955 2.372400 1.143836 0.000000 16 H 5.491186 3.706663 2.126462 2.607728 3.477435 17 H 4.744656 2.471555 2.126462 2.607728 3.477435 16 17 16 H 0.000000 17 H 1.775385 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): 4.5112752 0.6305922 0.5809221 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 450.5978605903 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/557192/Gau-1645.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 4.88D-15 for 657. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1354 72. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 657. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 983 501. Error on total polarization charges = 0.00738 SCF Done: E(RB3LYP) = -435.149458658 A.U. after 1 cycles NFock= 1 Conv=0.16D-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= 46.8260, EpsInf= 2.0079) 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= 46.8260, EpsInf= 2.0079) 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= 6.01D+01 1.93D+00. 39 vectors produced by pass 2 Test12= 1.16D-14 2.56D-09 XBig12= 6.72D-01 1.73D-01. 39 vectors produced by pass 3 Test12= 1.16D-14 2.56D-09 XBig12= 4.23D-03 1.07D-02. 39 vectors produced by pass 4 Test12= 1.16D-14 2.56D-09 XBig12= 1.10D-05 3.82D-04. 37 vectors produced by pass 5 Test12= 1.16D-14 2.56D-09 XBig12= 1.27D-08 1.74D-05. 9 vectors produced by pass 6 Test12= 1.16D-14 2.56D-09 XBig12= 1.17D-11 3.82D-07. 3 vectors produced by pass 7 Test12= 1.16D-14 2.56D-09 XBig12= 1.09D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.78D-15 Solved reduced A of dimension 244 with 39 vectors. Isotropic polarizability for W= 0.000000 114.57 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 -- -14.51508 -14.40790 -14.38417 -10.24044 -10.20321 Alpha occ. eigenvalues -- -10.19476 -10.19475 -10.19434 -10.19376 -10.19353 Alpha occ. eigenvalues -- -1.14033 -0.98109 -0.86086 -0.78658 -0.74801 Alpha occ. eigenvalues -- -0.70837 -0.60941 -0.59565 -0.54450 -0.52364 Alpha occ. eigenvalues -- -0.51558 -0.50061 -0.46538 -0.46118 -0.45209 Alpha occ. eigenvalues -- -0.42360 -0.41294 -0.40692 -0.36726 -0.34865 Alpha occ. eigenvalues -- -0.34441 -0.30720 -0.25970 -0.25397 -0.25246 Alpha virt. eigenvalues -- -0.03389 -0.00855 -0.00811 0.01392 0.09264 Alpha virt. eigenvalues -- 0.11843 0.13594 0.14508 0.16778 0.17610 Alpha virt. eigenvalues -- 0.18803 0.19115 0.19556 0.23546 0.25586 Alpha virt. eigenvalues -- 0.30382 0.31736 0.33381 0.33943 0.45011 Alpha virt. eigenvalues -- 0.45783 0.49396 0.51262 0.52261 0.54604 Alpha virt. eigenvalues -- 0.54809 0.55215 0.57449 0.58977 0.59167 Alpha virt. eigenvalues -- 0.60115 0.60788 0.61547 0.62439 0.62925 Alpha virt. eigenvalues -- 0.65523 0.65540 0.66061 0.71336 0.73217 Alpha virt. eigenvalues -- 0.73673 0.75484 0.81294 0.81451 0.82691 Alpha virt. eigenvalues -- 0.83988 0.84032 0.86611 0.87638 0.90554 Alpha virt. eigenvalues -- 0.90608 0.91205 0.93767 0.94949 0.95090 Alpha virt. eigenvalues -- 1.00365 1.01436 1.05753 1.10964 1.11698 Alpha virt. eigenvalues -- 1.15751 1.17332 1.25121 1.25382 1.31525 Alpha virt. eigenvalues -- 1.38861 1.39542 1.40897 1.42830 1.43113 Alpha virt. eigenvalues -- 1.46629 1.46643 1.47791 1.48868 1.49466 Alpha virt. eigenvalues -- 1.50795 1.57590 1.63860 1.72968 1.79405 Alpha virt. eigenvalues -- 1.79727 1.82423 1.84240 1.89386 1.89958 Alpha virt. eigenvalues -- 1.91971 1.96894 1.97250 2.02522 2.04317 Alpha virt. eigenvalues -- 2.06088 2.06464 2.07443 2.13580 2.13830 Alpha virt. eigenvalues -- 2.15522 2.20528 2.24431 2.27506 2.30271 Alpha virt. eigenvalues -- 2.31498 2.36649 2.39317 2.45049 2.55942 Alpha virt. eigenvalues -- 2.56835 2.60268 2.65302 2.70612 2.72105 Alpha virt. eigenvalues -- 2.73194 2.75982 2.75986 2.86065 2.90034 Alpha virt. eigenvalues -- 3.04922 3.05721 3.10447 3.40368 3.52190 Alpha virt. eigenvalues -- 3.72117 4.08627 4.10990 4.13472 4.16594 Alpha virt. eigenvalues -- 4.32295 4.32376 4.41928 4.70104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092660 0.360103 -0.054783 0.006389 0.000329 0.006389 2 C 0.360103 4.683686 0.541106 -0.022873 -0.033759 -0.022873 3 C -0.054783 0.541106 4.965781 0.523333 -0.037443 -0.045830 4 C 0.006389 -0.022873 0.523333 4.885884 0.545191 -0.028227 5 C 0.000329 -0.033759 -0.037443 0.545191 4.869509 0.545191 6 C 0.006389 -0.022873 -0.045830 -0.028227 0.545191 4.885884 7 C -0.054783 0.541106 -0.043416 -0.045830 -0.037443 0.523333 8 H -0.008834 -0.044064 0.005663 0.000294 0.004643 -0.042871 9 H -0.000177 0.003673 0.000784 0.004376 -0.041572 0.360712 10 H 0.000006 0.000626 0.004587 -0.041765 0.362598 -0.041765 11 H -0.000177 0.003673 -0.038472 0.360712 -0.041572 0.004376 12 H -0.008834 -0.044064 0.359686 -0.042871 0.004643 0.000294 13 N 0.207088 -0.057579 0.001471 -0.000079 0.000018 -0.000079 14 N -0.038938 0.002708 0.000082 0.000003 -0.000000 0.000003 15 N -0.000413 -0.000188 -0.000003 -0.000000 -0.000000 -0.000000 16 H 0.355168 -0.026195 0.004892 -0.000178 0.000008 0.000041 17 H 0.355168 -0.026195 -0.006912 0.000041 0.000008 -0.000178 7 8 9 10 11 12 1 C -0.054783 -0.008834 -0.000177 0.000006 -0.000177 -0.008834 2 C 0.541106 -0.044064 0.003673 0.000626 0.003673 -0.044064 3 C -0.043416 0.005663 0.000784 0.004587 -0.038472 0.359686 4 C -0.045830 0.000294 0.004376 -0.041765 0.360712 -0.042871 5 C -0.037443 0.004643 -0.041572 0.362598 -0.041572 0.004643 6 C 0.523333 -0.042871 0.360712 -0.041765 0.004376 0.000294 7 C 4.965781 0.359686 -0.038472 0.004587 0.000784 0.005663 8 H 0.359686 0.576374 -0.005157 -0.000165 0.000016 -0.000161 9 H -0.038472 -0.005157 0.570643 -0.005177 -0.000172 0.000016 10 H 0.004587 -0.000165 -0.005177 0.571763 -0.005177 -0.000165 11 H 0.000784 0.000016 -0.000172 -0.005177 0.570643 -0.005157 12 H 0.005663 -0.000161 0.000016 -0.000165 -0.005157 0.576374 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 -0.006912 0.004755 -0.000005 -0.000000 0.000003 0.000091 17 H 0.004892 0.000091 0.000003 -0.000000 -0.000005 0.004755 13 14 15 16 17 1 C 0.207088 -0.038938 -0.000413 0.355168 0.355168 2 C -0.057579 0.002708 -0.000188 -0.026195 -0.026195 3 C 0.001471 0.000082 -0.000003 0.004892 -0.006912 4 C -0.000079 0.000003 -0.000000 -0.000178 0.000041 5 C 0.000018 -0.000000 -0.000000 0.000008 0.000008 6 C -0.000079 0.000003 -0.000000 0.000041 -0.000178 7 C 0.001471 0.000082 -0.000003 -0.006912 0.004892 8 H 0.000597 -0.000055 -0.000000 0.004755 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 0.004755 13 N 7.151033 0.299503 -0.116048 -0.040877 -0.040877 14 N 0.299503 5.690231 0.610209 -0.005551 -0.005551 15 N -0.116048 0.610209 6.801051 0.001845 0.001845 16 H -0.040877 -0.005551 0.001845 0.563914 -0.037589 17 H -0.040877 -0.005551 0.001845 -0.037589 0.563914 Mulliken charges: 1 1 C -0.216361 2 C 0.141111 3 C -0.180526 4 C -0.144401 5 C -0.140350 6 C -0.144401 7 C -0.180526 8 H 0.149189 9 H 0.150524 10 H 0.150044 11 H 0.150524 12 H 0.149189 13 N -0.406237 14 N 0.447330 15 N -0.298292 16 H 0.186592 17 H 0.186592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156822 2 C 0.141111 3 C -0.031337 4 C 0.006123 5 C 0.009694 6 C 0.006123 7 C -0.031337 13 N -0.406237 14 N 0.447330 15 N -0.298292 APT charges: 1 1 C 0.794952 2 C -0.005175 3 C -0.034046 4 C -0.026256 5 C -0.014599 6 C -0.026256 7 C -0.034046 8 H 0.026692 9 H 0.018262 10 H 0.019750 11 H 0.018262 12 H 0.026692 13 N -1.046204 14 N 1.153731 15 N -0.711625 16 H -0.080067 17 H -0.080067 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.634818 2 C -0.005175 3 C -0.007355 4 C -0.007993 5 C 0.005151 6 C -0.007993 7 C -0.007355 13 N -1.046204 14 N 1.153731 15 N -0.711625 Electronic spatial extent (au): = 1835.0507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3729 Y= -1.9916 Z= -0.0000 Tot= 3.0980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8036 YY= -61.6424 ZZ= -51.4700 XY= -5.4998 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4983 YY= -3.3371 ZZ= 6.8354 XY= -5.4998 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1209 YYY= -71.7736 ZZZ= -0.0000 XYY= -23.4781 XXY= 4.6936 XXZ= -0.0000 XZZ= -1.7957 YZZ= -2.5938 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -254.5713 YYYY= -2069.2487 ZZZZ= -286.7114 XXXY= -252.6446 XXXZ= 0.0000 YYYX= -328.8242 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -394.6148 XXZZ= -97.6986 YYZZ= -340.5055 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -76.9568 N-N= 4.505978605903D+02 E-N=-1.910916945876D+03 KE= 4.309477545783D+02 Symmetry A' KE= 3.419083487718D+02 Symmetry A" KE= 8.903940580657D+01 Exact polarizability: 53.529 17.912 177.701 -0.000 -0.000 112.467 Approx polarizability: 64.992 20.991 233.875 0.000 0.000 141.286 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 --- -11.4873 -5.6921 -2.2499 -0.0012 -0.0008 -0.0002 Low frequencies --- 17.2482 43.2093 89.1946 Diagonal vibrational polarizability: 10.3084272 20.0748349 136.4752034 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 -- 16.8115 43.1435 89.1926 Red. masses -- 4.4813 6.4043 6.1403 Frc consts -- 0.0007 0.0070 0.0288 IR Inten -- 0.9779 2.8251 0.6346 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 0.02 -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 -0.02 -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 -0.14 -0.04 -0.06 -0.20 0.06 0.00 9 1 -0.21 -0.18 0.09 -0.16 -0.04 -0.02 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 0.09 0.16 0.04 -0.02 0.24 0.06 0.00 12 1 0.21 0.18 -0.12 0.14 0.04 -0.06 -0.20 0.06 -0.00 13 7 -0.00 0.00 -0.07 0.00 0.00 0.54 -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 0.28 -0.00 0.00 -0.28 0.28 -0.17 -0.00 16 1 0.14 -0.07 -0.36 0.37 -0.02 -0.31 -0.20 0.08 -0.00 17 1 -0.14 0.07 -0.36 -0.37 0.02 -0.31 -0.20 0.08 0.00 4 5 6 A' A' A" Frequencies -- 202.5991 290.8278 333.2673 Red. masses -- 8.2047 5.3103 2.2764 Frc consts -- 0.1984 0.2646 0.1490 IR Inten -- 5.6413 4.0875 1.8121 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 -0.17 -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 -- 416.5630 486.8147 578.0976 Red. masses -- 2.9593 4.0769 13.7279 Frc consts -- 0.3026 0.5693 2.7031 IR Inten -- 0.0060 2.9286 17.7479 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 -0.02 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 -- 588.5572 634.6240 653.6391 Red. masses -- 4.7485 6.3383 8.0756 Frc consts -- 0.9691 1.5040 2.0328 IR Inten -- 11.4007 0.0978 45.9008 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 -- 713.8359 769.9563 845.8682 Red. masses -- 1.8929 1.8915 4.2779 Frc consts -- 0.5683 0.6607 1.8034 IR Inten -- 33.3179 51.5217 35.1677 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 0.02 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 -- 863.8703 911.6856 954.3644 Red. masses -- 1.2477 2.5644 2.2182 Frc consts -- 0.5486 1.2558 1.1904 IR Inten -- 0.0238 20.1962 3.6395 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 -- 961.0878 976.1013 1006.1795 Red. masses -- 1.6167 1.3557 1.2630 Frc consts -- 0.8798 0.7610 0.7534 IR Inten -- 2.8571 0.0174 0.0486 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 -- 1017.5705 1056.2497 1114.4201 Red. masses -- 6.3036 2.2227 1.5402 Frc consts -- 3.8456 1.4610 1.1270 IR Inten -- 1.4049 3.4021 5.3847 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 0.31 -0.40 0.00 -0.27 0.06 10 1 0.02 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 0.31 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 -- 1188.3809 1209.5161 1233.7404 Red. masses -- 1.0971 1.1420 1.1326 Frc consts -- 0.9129 0.9843 1.0157 IR Inten -- 0.0059 0.4788 2.3391 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 -- 1241.3321 1320.6452 1359.1407 Red. masses -- 2.6932 9.6199 5.3094 Frc consts -- 2.4451 9.8854 5.7786 IR Inten -- 3.3376 356.3416 0.8304 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 -- 1370.4858 1387.6930 1500.9366 Red. masses -- 1.2735 1.3769 2.1948 Frc consts -- 1.4093 1.5622 2.9132 IR Inten -- 0.2822 125.9658 9.7373 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 -- 1517.6613 1546.7064 1643.6909 Red. masses -- 1.1034 2.2516 5.5495 Frc consts -- 1.4973 3.1736 8.8337 IR Inten -- 4.9604 5.3674 0.6776 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 -- 1663.1973 2236.9720 3051.6065 Red. masses -- 5.6162 13.3375 1.0570 Frc consts -- 9.1533 39.3230 5.7993 IR Inten -- 0.0081 957.9680 33.5050 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 -- 3098.2273 3183.7144 3185.6787 Red. masses -- 1.1088 1.0860 1.0880 Frc consts -- 6.2712 6.4855 6.5055 IR Inten -- 30.4822 7.9751 6.2389 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 0.37 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 -- 3194.6463 3203.5009 3213.6857 Red. masses -- 1.0904 1.0942 1.0980 Frc consts -- 6.5567 6.6159 6.6810 IR Inten -- 16.8020 58.3125 25.8410 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 -0.20 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 0.20 -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 -- 400.051229 2861.978282 3106.683493 X 0.271662 0.000000 0.962393 Y 0.962393 0.000000 -0.271662 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21651 0.03026 0.02788 Rotational constants (GHZ): 4.51128 0.63059 0.58092 Zero-point vibrational energy 347374.5 (Joules/Mol) 83.02450 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.19 62.07 128.33 291.49 418.44 (Kelvin) 479.50 599.34 700.42 831.75 846.80 913.08 940.44 1027.05 1107.80 1217.02 1242.92 1311.71 1373.12 1382.79 1404.39 1447.67 1464.06 1519.71 1603.40 1709.82 1740.22 1775.08 1786.00 1900.11 1955.50 1971.82 1996.58 2159.51 2183.58 2225.37 2364.90 2392.97 3218.50 4390.58 4457.66 4580.65 4583.48 4596.38 4609.12 4623.78 Zero-point correction= 0.132308 (Hartree/Particle) Thermal correction to Energy= 0.140903 Thermal correction to Enthalpy= 0.141847 Thermal correction to Gibbs Free Energy= 0.096216 Sum of electronic and zero-point Energies= -435.017151 Sum of electronic and thermal Energies= -435.008555 Sum of electronic and thermal Enthalpies= -435.007611 Sum of electronic and thermal Free Energies= -435.053242 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.418 31.002 96.039 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.654 Vibrational 86.641 25.040 25.815 Vibration 1 0.593 1.986 6.979 Vibration 2 0.595 1.980 5.109 Vibration 3 0.602 1.957 3.678 Vibration 4 0.639 1.836 2.109 Vibration 5 0.687 1.691 1.469 Vibration 6 0.715 1.609 1.244 Vibration 7 0.780 1.434 0.904 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 0.554122D-44 -44.256394 -101.904114 Total V=0 0.399018D+17 16.600993 38.225199 Vib (Bot) 0.136043D-57 -57.866324 -133.242135 Vib (Bot) 1 0.123230D+02 1.090715 2.511463 Vib (Bot) 2 0.479449D+01 0.680742 1.567467 Vib (Bot) 3 0.230550D+01 0.362765 0.835298 Vib (Bot) 4 0.983202D+00 -0.007357 -0.016941 Vib (Bot) 5 0.657250D+00 -0.182269 -0.419690 Vib (Bot) 6 0.559519D+00 -0.252185 -0.580678 Vib (Bot) 7 0.422623D+00 -0.374047 -0.861274 Vib (Bot) 8 0.341538D+00 -0.466560 -1.074295 Vib (Bot) 9 0.264094D+00 -0.578242 -1.331450 Vib (Bot) 10 0.256685D+00 -0.590599 -1.359905 Vib (V=0) 0.979632D+03 2.991063 6.887177 Vib (V=0) 1 0.128331D+02 1.108331 2.552027 Vib (V=0) 2 0.532049D+01 0.725952 1.671565 Vib (V=0) 3 0.285910D+01 0.456229 1.050506 Vib (V=0) 4 0.160304D+01 0.204943 0.471899 Vib (V=0) 5 0.132582D+01 0.122484 0.282031 Vib (V=0) 6 0.125037D+01 0.097040 0.223443 Vib (V=0) 7 0.115468D+01 0.062463 0.143826 Vib (V=0) 8 0.110552D+01 0.043565 0.100311 Vib (V=0) 9 0.106546D+01 0.027537 0.063407 Vib (V=0) 10 0.106204D+01 0.026140 0.060190 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.603316D+08 7.780545 17.915366 Rotational 0.675126D+06 5.829385 13.422655 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000144 -0.000020939 -0.000013690 2 6 -0.000000008 0.000001227 0.000000390 3 6 -0.000004755 -0.000003658 0.000009589 4 6 -0.000019468 -0.000003337 0.000002742 5 6 0.000000007 -0.000001035 -0.000014704 6 6 0.000019512 -0.000003070 0.000002742 7 6 0.000004804 -0.000003592 0.000009589 8 1 -0.000009093 0.000001647 -0.000006628 9 1 -0.000007183 -0.000003183 0.000003643 10 1 0.000000036 -0.000005190 -0.000000727 11 1 0.000007226 -0.000003084 0.000003643 12 1 0.000009070 0.000001772 -0.000006628 13 7 0.000000230 -0.000033493 -0.000016995 14 7 -0.000000708 0.000103280 0.000004694 15 7 0.000000255 -0.000037246 0.000022766 16 1 -0.000009542 0.000004885 -0.000000214 17 1 0.000009474 0.000005016 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103280 RMS 0.000018024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091189 RMS 0.000013024 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 --- 0.00022 0.00099 0.01560 0.01734 0.01770 Eigenvalues --- 0.02083 0.02381 0.02521 0.02692 0.02794 Eigenvalues --- 0.02838 0.05813 0.06987 0.08132 0.10024 Eigenvalues --- 0.10953 0.11568 0.12077 0.12483 0.13012 Eigenvalues --- 0.13064 0.13782 0.16512 0.18167 0.19163 Eigenvalues --- 0.19516 0.19968 0.20926 0.28669 0.29022 Eigenvalues --- 0.32230 0.33263 0.34717 0.35741 0.36029 Eigenvalues --- 0.36099 0.36144 0.36337 0.41785 0.41939 Eigenvalues --- 0.47057 0.47223 0.51092 0.69998 1.19677 Angle between quadratic step and forces= 31.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018549 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.54D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85049 0.00000 0.00000 0.00003 0.00003 2.85051 R2 2.83346 -0.00002 0.00000 -0.00012 -0.00012 2.83335 R3 2.07124 0.00001 0.00000 0.00003 0.00003 2.07126 R4 2.07124 0.00001 0.00000 0.00003 0.00003 2.07126 R5 2.64666 0.00000 0.00000 0.00000 0.00001 2.64666 R6 2.64666 0.00000 0.00000 0.00000 0.00001 2.64666 R7 2.63819 -0.00000 0.00000 -0.00000 -0.00000 2.63819 R8 2.05491 0.00001 0.00000 0.00003 0.00003 2.05494 R9 2.64042 -0.00001 0.00000 -0.00003 -0.00003 2.64039 R10 2.05325 0.00001 0.00000 0.00002 0.00002 2.05327 R11 2.64042 -0.00001 0.00000 -0.00003 -0.00003 2.64039 R12 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 R13 2.63819 -0.00000 0.00000 -0.00000 -0.00000 2.63819 R14 2.05325 0.00001 0.00000 0.00002 0.00002 2.05327 R15 2.05491 0.00001 0.00000 0.00003 0.00003 2.05494 R16 2.32848 -0.00004 0.00000 -0.00001 -0.00001 2.32847 R17 2.16154 -0.00001 0.00000 -0.00001 -0.00001 2.16153 A1 1.90534 -0.00000 0.00000 -0.00002 -0.00002 1.90532 A2 1.93192 -0.00000 0.00000 -0.00004 -0.00004 1.93188 A3 1.93192 -0.00000 0.00000 -0.00004 -0.00004 1.93188 A4 1.90312 0.00000 0.00000 0.00004 0.00004 1.90316 A5 1.90312 0.00000 0.00000 0.00004 0.00004 1.90316 A6 1.88797 0.00000 0.00000 0.00003 0.00002 1.88799 A7 2.10264 0.00000 0.00000 -0.00000 -0.00000 2.10264 A8 2.10264 0.00000 0.00000 -0.00000 -0.00000 2.10264 A9 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A10 2.10399 -0.00000 0.00000 -0.00001 -0.00001 2.10398 A11 2.08658 -0.00000 0.00000 -0.00001 -0.00001 2.08657 A12 2.09261 0.00000 0.00000 0.00002 0.00002 2.09263 A13 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A14 2.09169 -0.00000 0.00000 -0.00001 -0.00001 2.09168 A15 2.09675 0.00000 0.00000 0.00001 0.00001 2.09676 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 0.00000 2.09474 A20 2.09675 0.00000 0.00000 0.00001 0.00001 2.09676 A21 2.09169 -0.00000 0.00000 -0.00001 -0.00001 2.09168 A22 2.10399 -0.00000 0.00000 -0.00001 -0.00001 2.10398 A23 2.08658 -0.00000 0.00000 -0.00001 -0.00001 2.08657 A24 2.09261 0.00000 0.00000 0.00002 0.00002 2.09263 A25 2.01126 -0.00002 0.00000 0.00005 0.00005 2.01131 A26 3.24082 0.00009 0.00000 0.00067 0.00067 3.24149 A27 3.20411 0.00003 0.00000 0.00047 0.00047 3.20458 D1 1.56424 -0.00000 0.00000 -0.00001 -0.00001 1.56423 D2 -1.56424 0.00000 0.00000 0.00002 0.00001 -1.56423 D3 -2.62398 -0.00000 0.00000 -0.00000 -0.00000 -2.62398 D4 0.53072 -0.00000 0.00000 0.00002 0.00002 0.53074 D5 -0.53072 0.00000 0.00000 -0.00002 -0.00002 -0.53074 D6 2.62398 0.00000 0.00000 0.00001 0.00000 2.62398 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D8 1.02899 0.00000 0.00000 0.00003 0.00004 1.02902 D9 -1.02899 -0.00000 0.00000 -0.00004 -0.00004 -1.02902 D10 -3.12960 -0.00000 0.00000 0.00002 0.00002 -3.12958 D11 0.01555 0.00000 0.00000 0.00006 0.00005 0.01560 D12 -0.00093 -0.00000 0.00000 -0.00001 -0.00001 -0.00094 D13 -3.13897 0.00000 0.00000 0.00003 0.00003 -3.13894 D14 3.12960 0.00000 0.00000 -0.00002 -0.00002 3.12958 D15 -0.01555 -0.00000 0.00000 -0.00006 -0.00005 -0.01560 D16 0.00093 0.00000 0.00000 0.00001 0.00001 0.00094 D17 3.13897 -0.00000 0.00000 -0.00003 -0.00003 3.13894 D18 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D19 -3.13709 0.00000 0.00000 0.00001 0.00001 -3.13708 D20 3.13868 -0.00000 0.00000 -0.00004 -0.00004 3.13864 D21 0.00094 -0.00000 0.00000 -0.00003 -0.00003 0.00091 D22 -0.00035 0.00000 0.00000 0.00001 0.00001 -0.00034 D23 -3.13787 0.00000 0.00000 -0.00000 -0.00000 -3.13787 D24 3.13737 0.00000 0.00000 -0.00000 0.00000 3.13737 D25 -0.00015 -0.00000 0.00000 -0.00001 -0.00001 -0.00016 D26 0.00035 -0.00000 0.00000 -0.00001 -0.00001 0.00034 D27 -3.13737 -0.00000 0.00000 0.00000 -0.00000 -3.13737 D28 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D29 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D30 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D31 -3.13868 0.00000 0.00000 0.00004 0.00004 -3.13864 D32 3.13709 -0.00000 0.00000 -0.00001 -0.00001 3.13708 D33 -0.00094 0.00000 0.00000 0.00003 0.00003 -0.00091 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.144277D-08 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) 1.4005 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4005 -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) 1.2322 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1438 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.1681 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.691 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.691 -DE/DX = 0.0 ! ! A4 A(13,1,16) 109.0407 -DE/DX = 0.0 ! ! A5 A(13,1,17) 109.0407 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.1725 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4726 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4726 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0507 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5497 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.552 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.898 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0198 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.845 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1348 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8104 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0946 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0946 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0198 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1348 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.845 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5497 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.552 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.898 -DE/DX = 0.0 ! ! A25 A(1,13,14) 115.237 -DE/DX = 0.0 ! ! A26 L(13,14,15,16,-1) 185.6854 -DE/DX = 0.0001 ! ! A27 L(13,14,15,16,-2) 183.5818 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 89.6246 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -89.6246 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -150.3429 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 30.4079 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -30.4079 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 150.3429 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -180.0 -DE/DX = 0.0 ! ! D8 D(16,1,13,14) 58.9567 -DE/DX = 0.0 ! ! D9 D(17,1,13,14) -58.9567 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.3128 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) 0.8907 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -0.053 -DE/DX = 0.0 ! ! D13 D(7,2,3,12) -179.8496 -DE/DX = 0.0 ! ! D14 D(1,2,7,6) 179.3128 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) -0.8907 -DE/DX = 0.0 ! ! D16 D(3,2,7,6) 0.053 -DE/DX = 0.0 ! ! D17 D(3,2,7,8) 179.8496 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) 0.037 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -179.7421 -DE/DX = 0.0 ! ! D20 D(12,3,4,5) 179.8329 -DE/DX = 0.0 ! ! D21 D(12,3,4,11) 0.0538 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -0.0202 -DE/DX = 0.0 ! ! D23 D(3,4,5,10) -179.7868 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 179.7582 -DE/DX = 0.0 ! ! D25 D(11,4,5,10) -0.0084 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0202 -DE/DX = 0.0 ! ! D27 D(4,5,6,9) -179.7582 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 179.7868 -DE/DX = 0.0 ! ! D29 D(10,5,6,9) 0.0084 -DE/DX = 0.0 ! ! D30 D(5,6,7,2) -0.037 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -179.8329 -DE/DX = 0.0 ! ! D32 D(9,6,7,2) 179.7421 -DE/DX = 0.0 ! ! D33 D(9,6,7,8) -0.0538 -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 0.121883D+01 0.309796D+01 0.103337D+02 x -0.634461D-02 -0.161264D-01 -0.537918D-01 y 0.925369D+00 0.235205D+01 0.784560D+01 z 0.793224D+00 0.201617D+01 0.672524D+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 0.114566D+03 0.169769D+02 0.188894D+02 aniso 0.111967D+03 0.165917D+02 0.184608D+02 xx 0.112464D+03 0.166655D+02 0.185429D+02 yx 0.406540D+00 0.602431D-01 0.670295D-01 yy 0.531728D+02 0.787939D+01 0.876701D+01 zx -0.113930D+00 -0.168827D-01 -0.187846D-01 zy 0.166169D+02 0.246237D+01 0.273976D+01 zz 0.178060D+03 0.263858D+02 0.293582D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000965 -0.00140694 -0.00122329 6 0.01484859 -2.16568463 1.85376125 6 2.30287884 -3.17884795 2.71585471 6 2.32018810 -5.19955163 4.41188313 6 0.04271196 -6.22958948 5.26273737 6 -2.24867390 -5.23087714 4.41188313 6 -2.25907409 -3.21012609 2.71585471 1 -4.04452558 -2.43244914 2.06008995 1 -4.02556956 -6.01935161 5.07278255 1 0.05346606 -7.79808820 6.58783324 1 4.10772823 -5.96358725 5.07278255 1 4.07749900 -2.37676207 2.06008995 7 0.00710770 -1.03666628 -2.63878105 7 -0.00384752 0.56116584 -4.33248908 7 -0.01276724 1.86211687 -6.05866591 1 -1.68558329 1.17381479 0.25886656 1 1.66932952 1.19681709 0.25886656 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121883D+01 0.309796D+01 0.103337D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.121883D+01 0.309796D+01 0.103337D+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 0.114566D+03 0.169769D+02 0.188894D+02 aniso 0.111967D+03 0.165917D+02 0.184608D+02 xx 0.112467D+03 0.166659D+02 0.185433D+02 yx 0.255449D-01 0.378537D-02 0.421179D-02 yy 0.108741D+03 0.161138D+02 0.179290D+02 zx 0.440519D+00 0.652782D-01 0.726318D-01 zy -0.642502D+02 -0.952090D+01 -0.105934D+02 zz 0.122489D+03 0.181510D+02 0.201957D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\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 DMSO C1\\0,1\C,0.0000066924,-0.0009760119,0 .0001439932\C,0.0000073264,-0.0010684124,1.5085576472\C,1.2071026163,- 0.0007450653,2.2188119169\C,1.2090302158,-0.0152503284,3.6148061459\C, 0.0002128084,-0.031038071,4.3153930655\C,-1.2087074354,-0.0318270725,3 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THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 15 minutes 36.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 18.8 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 10:27:32 2021.